REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2onc_1_B DATA FIRST_RESID 36 DATA SEQUENCE HHASAKTYTL TDYLKNTYRL KLYSLRWISD HEYLYKXXXN ILVFNAEYGN DATA SEQUENCE SSVFLENSTF DEFGHSINDY SISPDGQFIL LEYNYVKQWR HSYTASYDIY DATA SEQUENCE DLNKRQLITE ERIPNNTQWV TWSPVGHKLA YVWNNDIYVK IEPNLPSYRI DATA SEQUENCE TWTGKEDIIY NGITDWVYEE EVFSAYSALW WSPNGTFLAY AQFNDTEVPL DATA SEQUENCE IEYSFYSDES LQYPKTVRVP YPKAGAVNPT VKFFVVNTDS LSSVTNATSI DATA SEQUENCE QITAPASMLI GDHYLCDVTW ATQERISLQW LRRIQNYSVM DIcDYDESSG DATA SEQUENCE RWNcLVARQH IEMSTTGWVG RFRPSEPHFT LDGNSFYKII SNEEGYRHIc DATA SEQUENCE YFQIDKKDcT FITKGTWEVI GIEALTSDYL YYISNEYKGM PGGRNLYKIQ DATA SEQUENCE LSDYTKVTCL SCELNPERcQ YYSVSFSKEA KYYQLRcSGP GLPLYTLHSS DATA SEQUENCE VNDKGLRVLE DNSALDKMLQ NVQMPSKKLD FIILNETKFW YQMILPPHFD DATA SEQUENCE KSKKYPLLLD VYAGPCSQKA DTVFRLNWAT YLASTENIIV ASFDGRGSGY DATA SEQUENCE QGDKIMHAIN RRLGTFEVED QIEAARQFSK MGFVDNKRIA IWGWSYGGYV DATA SEQUENCE TSMVLGSGSG VFKcGIAVAP VSRWEYYDSV YTERYMGLPT PEDNLDHYRN DATA SEQUENCE STVMSRAENF KQVEYLLIHG TADDNVHFQQ SAQISKALVD VGVDFQAMWY DATA SEQUENCE TDEDHGIASS TAHQHIYTHM SHFIKQcFSL P VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 36 H HA 0.000 nan 4.556 nan 0.000 0.296 36 H C 0.000 175.315 175.328 -0.021 0.000 0.993 36 H CA 0.000 55.996 56.048 -0.087 0.000 1.023 36 H CB 0.000 29.630 29.762 -0.220 0.000 1.292 37 H N -2.570 116.375 119.070 -0.208 0.000 3.395 37 H HA -0.157 4.291 4.556 -0.179 0.000 0.222 37 H C 0.227 175.474 175.328 -0.136 0.000 1.099 37 H CA 0.893 56.884 56.048 -0.096 0.000 1.182 37 H CB -1.869 27.918 29.762 0.042 0.000 1.188 37 H HN 0.598 nan 8.280 nan 0.000 0.317 38 A N 1.042 123.773 122.820 -0.148 0.000 2.425 38 A HA 0.394 4.607 4.320 -0.178 0.000 0.249 38 A C 0.670 178.214 177.584 -0.066 0.000 1.084 38 A CA 0.271 52.265 52.037 -0.071 0.000 0.781 38 A CB 0.388 19.341 19.000 -0.078 0.000 1.019 38 A HN 0.275 nan 8.150 nan 0.000 0.490 39 S N 1.047 116.757 115.700 0.015 0.000 2.546 39 S HA 0.300 4.664 4.470 -0.178 0.000 0.290 39 S C 1.083 175.708 174.600 0.042 0.000 1.262 39 S CA 0.288 58.514 58.200 0.043 0.000 1.083 39 S CB 0.854 64.099 63.200 0.074 0.000 0.859 39 S HN 1.143 nan 8.310 nan 0.000 0.495 40 A N 3.957 126.798 122.820 0.036 0.000 2.312 40 A HA 0.244 4.457 4.320 -0.178 0.000 0.215 40 A C 0.561 178.190 177.584 0.074 0.000 1.256 40 A CA -0.112 51.950 52.037 0.041 0.000 0.966 40 A CB 0.246 19.256 19.000 0.016 0.000 1.053 40 A HN 0.620 nan 8.150 nan 0.000 0.510 41 K N 1.210 121.665 120.400 0.091 0.000 2.154 41 K HA 0.440 4.654 4.320 -0.178 0.000 0.264 41 K C 0.084 176.760 176.600 0.127 0.000 1.008 41 K CA 0.380 56.738 56.287 0.119 0.000 0.937 41 K CB 0.876 33.465 32.500 0.147 0.000 1.002 41 K HN 0.424 nan 8.250 nan 0.000 0.469 42 T N -2.000 112.643 114.554 0.149 0.000 2.910 42 T HA 0.214 4.458 4.350 -0.178 0.000 0.287 42 T C -0.999 173.844 174.700 0.238 0.000 1.050 42 T CA -0.782 61.420 62.100 0.170 0.000 1.011 42 T CB 0.625 69.587 68.868 0.157 0.000 1.195 42 T HN 0.482 nan 8.240 nan 0.000 0.540 43 Y N 2.807 123.182 120.300 0.125 0.000 2.556 43 Y HA 0.401 4.834 4.550 -0.195 0.000 0.352 43 Y C 0.884 176.949 175.900 0.275 0.000 1.006 43 Y CA -0.496 57.714 58.100 0.184 0.000 1.277 43 Y CB -0.304 38.214 38.460 0.097 0.000 1.136 43 Y HN 0.998 nan 8.280 nan 0.000 0.523 44 T N 2.274 116.826 114.554 -0.003 0.000 2.816 44 T HA 0.098 4.342 4.350 -0.178 0.000 0.282 44 T C 1.112 175.686 174.700 -0.209 0.000 0.993 44 T CA -0.682 61.436 62.100 0.031 0.000 0.994 44 T CB 1.192 70.067 68.868 0.013 0.000 1.025 44 T HN 0.694 nan 8.240 nan 0.000 0.529 45 L N 1.464 122.435 121.223 -0.420 0.000 2.012 45 L HA -0.052 4.182 4.340 -0.178 0.000 0.210 45 L C 2.709 179.431 176.870 -0.246 0.000 1.073 45 L CA 2.324 56.797 54.840 -0.611 0.000 0.748 45 L CB -1.533 40.063 42.059 -0.771 0.000 0.891 45 L HN 0.990 nan 8.230 nan 0.000 0.431 46 T N -0.641 113.803 114.554 -0.183 0.000 2.720 46 T HA -0.194 4.049 4.350 -0.178 0.000 0.268 46 T C 1.508 176.127 174.700 -0.135 0.000 1.037 46 T CA 1.489 63.514 62.100 -0.126 0.000 1.144 46 T CB -0.504 68.313 68.868 -0.085 0.000 0.864 46 T HN 0.414 nan 8.240 nan 0.000 0.444 47 D N 0.209 120.504 120.400 -0.176 0.000 2.104 47 D HA -0.114 4.419 4.640 -0.178 0.000 0.194 47 D C 1.780 177.997 176.300 -0.138 0.000 0.994 47 D CA 1.189 55.073 54.000 -0.192 0.000 0.830 47 D CB -0.504 40.154 40.800 -0.236 0.000 0.959 47 D HN 0.445 nan 8.370 nan 0.000 0.452 48 Y N 1.427 121.517 120.300 -0.350 0.000 2.145 48 Y HA -0.123 4.352 4.550 -0.125 0.000 0.286 48 Y C 2.211 178.112 175.900 0.000 0.000 1.145 48 Y CA 1.280 59.340 58.100 -0.066 0.000 1.148 48 Y CB -0.527 37.939 38.460 0.010 0.000 0.981 48 Y HN -0.088 nan 8.280 nan 0.000 0.507 49 L N -0.408 120.653 121.223 -0.269 0.000 2.109 49 L HA -0.115 4.119 4.340 -0.178 0.000 0.207 49 L C 1.865 178.629 176.870 -0.177 0.000 1.086 49 L CA 1.360 56.020 54.840 -0.300 0.000 0.760 49 L CB -0.365 41.593 42.059 -0.167 0.000 0.910 49 L HN -0.010 nan 8.230 nan 0.000 0.437 50 K N -0.015 120.309 120.400 -0.127 0.000 2.404 50 K HA 0.078 4.291 4.320 -0.178 0.000 0.194 50 K C 0.126 176.679 176.600 -0.079 0.000 1.023 50 K CA 0.024 56.257 56.287 -0.090 0.000 1.094 50 K CB -0.029 32.423 32.500 -0.079 0.000 0.841 50 K HN 0.109 nan 8.250 nan 0.000 0.523 51 N N -0.820 117.838 118.700 -0.070 0.000 2.776 51 N HA -0.208 4.425 4.740 -0.178 0.000 0.249 51 N C 0.152 175.647 175.510 -0.026 0.000 1.111 51 N CA 0.810 53.851 53.050 -0.015 0.000 0.711 51 N CB -1.192 37.281 38.487 -0.023 0.000 1.065 51 N HN 0.158 nan 8.380 nan 0.000 0.556 52 T N -1.028 113.468 114.554 -0.096 0.000 2.592 52 T HA -0.242 4.001 4.350 -0.178 0.000 0.267 52 T C 0.496 175.008 174.700 -0.313 0.000 1.060 52 T CA 1.705 63.632 62.100 -0.288 0.000 1.167 52 T CB -0.251 68.312 68.868 -0.507 0.000 0.863 52 T HN 0.370 nan 8.240 nan 0.000 0.431 53 Y N 1.454 121.859 120.300 0.176 0.000 2.434 53 Y HA 0.515 4.960 4.550 -0.174 0.000 0.341 53 Y C 0.483 176.493 175.900 0.183 0.000 0.965 53 Y CA -0.919 57.300 58.100 0.199 0.000 1.205 53 Y CB 0.469 39.101 38.460 0.286 0.000 1.121 53 Y HN -0.068 nan 8.280 nan 0.000 0.507 54 R N 3.465 124.106 120.500 0.236 0.000 2.294 54 R HA 0.519 4.752 4.340 -0.178 0.000 0.319 54 R C -1.043 175.360 176.300 0.172 0.000 0.984 54 R CA -0.668 55.535 56.100 0.171 0.000 0.861 54 R CB 0.799 31.158 30.300 0.098 0.000 1.104 54 R HN 0.695 nan 8.270 nan 0.000 0.451 55 L N 4.367 125.693 121.223 0.172 0.000 2.319 55 L HA 0.261 4.494 4.340 -0.178 0.000 0.280 55 L C 0.236 177.181 176.870 0.125 0.000 1.099 55 L CA 0.012 54.950 54.840 0.165 0.000 0.828 55 L CB 0.915 43.089 42.059 0.192 0.000 1.150 55 L HN 0.428 nan 8.230 nan 0.000 0.442 56 K N 2.803 123.270 120.400 0.111 0.000 2.172 56 K HA 0.528 4.742 4.320 -0.178 0.000 0.276 56 K C -0.736 175.883 176.600 0.031 0.000 1.013 56 K CA -0.617 55.709 56.287 0.066 0.000 0.913 56 K CB 1.253 33.788 32.500 0.058 0.000 1.055 56 K HN 0.238 nan 8.250 nan 0.000 0.461 57 L N 1.930 123.110 121.223 -0.072 0.000 2.421 57 L HA 0.437 4.670 4.340 -0.178 0.000 0.267 57 L C -0.935 175.595 176.870 -0.566 0.000 1.036 57 L CA -0.532 54.129 54.840 -0.298 0.000 0.829 57 L CB 0.355 42.371 42.059 -0.071 0.000 1.437 57 L HN 0.500 nan 8.230 nan 0.000 0.488 58 Y N -0.063 119.614 120.300 -1.038 0.000 2.517 58 Y HA 0.404 4.846 4.550 -0.179 0.000 0.346 58 Y C -0.624 174.942 175.900 -0.557 0.000 1.113 58 Y CA -0.438 57.161 58.100 -0.833 0.000 1.295 58 Y CB 1.039 38.915 38.460 -0.974 0.000 1.094 58 Y HN 0.470 nan 8.280 nan 0.000 0.608 59 S N 5.529 121.028 115.700 -0.336 0.000 2.474 59 S HA 0.569 4.932 4.470 -0.178 0.000 0.276 59 S C -0.692 173.820 174.600 -0.147 0.000 1.227 59 S CA -0.393 57.754 58.200 -0.089 0.000 1.050 59 S CB 0.020 63.270 63.200 0.082 0.000 0.939 59 S HN 0.544 nan 8.310 nan 0.000 0.490 60 L N 1.560 122.680 121.223 -0.173 0.000 2.350 60 L HA 0.786 5.019 4.340 -0.178 0.000 0.260 60 L C -0.559 176.226 176.870 -0.142 0.000 1.015 60 L CA -0.932 53.782 54.840 -0.211 0.000 0.821 60 L CB 1.249 42.899 42.059 -0.682 0.000 1.370 60 L HN 0.360 nan 8.230 nan 0.000 0.416 61 R N 0.970 121.424 120.500 -0.077 0.000 2.483 61 R HA 0.359 4.593 4.340 -0.178 0.000 0.303 61 R C -1.780 174.525 176.300 0.007 0.000 0.987 61 R CA -0.318 55.781 56.100 -0.003 0.000 0.881 61 R CB 1.262 31.612 30.300 0.083 0.000 1.177 61 R HN 0.726 nan 8.270 nan 0.000 0.451 62 W N 3.894 125.296 121.300 0.169 0.000 2.210 62 W HA 0.142 4.695 4.660 -0.178 0.000 0.330 62 W C 1.683 178.263 176.519 0.102 0.000 1.334 62 W CA -0.358 57.087 57.345 0.166 0.000 1.227 62 W CB 0.425 29.982 29.460 0.163 0.000 1.178 62 W HN 0.650 nan 8.180 nan 0.000 0.560 63 I N -0.561 120.180 120.570 0.286 0.000 4.244 63 I HA 0.235 4.298 4.170 -0.178 0.000 0.318 63 I C 0.857 177.025 176.117 0.086 0.000 1.282 63 I CA -0.052 61.322 61.300 0.125 0.000 1.276 63 I CB 0.049 38.050 38.000 0.002 0.000 1.183 63 I HN 0.271 nan 8.210 nan 0.000 0.431 64 S N -0.031 115.720 115.700 0.086 0.000 2.900 64 S HA 0.374 4.737 4.470 -0.178 0.000 0.320 64 S C 0.037 174.658 174.600 0.035 0.000 1.130 64 S CA -0.224 57.955 58.200 -0.035 0.000 0.863 64 S CB 1.580 64.596 63.200 -0.307 0.000 1.295 64 S HN 0.108 nan 8.310 nan 0.000 0.596 65 D N -0.200 120.187 120.400 -0.021 0.000 2.328 65 D HA 0.152 4.685 4.640 -0.178 0.000 0.226 65 D C 0.844 177.345 176.300 0.336 0.000 1.066 65 D CA 0.489 54.574 54.000 0.141 0.000 0.861 65 D CB -0.099 40.824 40.800 0.205 0.000 0.912 65 D HN 0.685 nan 8.370 nan 0.000 0.521 66 H N -2.493 116.736 119.070 0.264 0.000 3.627 66 H HA 0.368 4.817 4.556 -0.178 0.000 0.262 66 H C -0.514 174.896 175.328 0.136 0.000 1.166 66 H CA -0.349 55.792 56.048 0.155 0.000 1.122 66 H CB -0.013 29.842 29.762 0.154 0.000 1.787 66 H HN 0.017 nan 8.280 nan 0.000 0.783 67 E N 1.182 121.476 120.200 0.157 0.000 2.314 67 E HA 0.451 4.694 4.350 -0.178 0.000 0.272 67 E C -1.541 175.203 176.600 0.240 0.000 0.884 67 E CA -1.123 55.336 56.400 0.099 0.000 0.753 67 E CB 2.899 32.565 29.700 -0.058 0.000 1.213 67 E HN 0.295 nan 8.360 nan 0.000 0.432 68 Y N -0.194 120.083 120.300 -0.039 0.000 2.609 68 Y HA 0.715 5.159 4.550 -0.177 0.000 0.342 68 Y C -1.625 174.229 175.900 -0.076 0.000 1.058 68 Y CA -1.402 56.566 58.100 -0.219 0.000 1.055 68 Y CB 0.871 38.822 38.460 -0.849 0.000 1.292 68 Y HN 0.354 nan 8.280 nan 0.000 0.476 69 L N 2.488 123.826 121.223 0.193 0.000 2.334 69 L HA 0.588 4.821 4.340 -0.178 0.000 0.272 69 L C -1.209 175.940 176.870 0.464 0.000 1.020 69 L CA -0.990 53.969 54.840 0.198 0.000 0.812 69 L CB 1.697 43.826 42.059 0.117 0.000 1.264 69 L HN 0.760 nan 8.230 nan 0.000 0.439 70 Y N 1.011 121.475 120.300 0.274 0.000 2.624 70 Y HA 0.410 4.853 4.550 -0.179 0.000 0.334 70 Y C -0.818 175.181 175.900 0.165 0.000 1.155 70 Y CA -1.400 56.843 58.100 0.239 0.000 1.046 70 Y CB 1.728 40.365 38.460 0.295 0.000 1.316 70 Y HN 0.446 nan 8.280 nan 0.000 0.457 76 I N 1.884 122.386 120.570 -0.114 0.000 2.315 76 I HA 0.410 4.474 4.170 -0.178 0.000 0.291 76 I C -0.852 175.238 176.117 -0.046 0.000 1.006 76 I CA -0.665 60.595 61.300 -0.067 0.000 1.265 76 I CB 0.705 38.681 38.000 -0.040 0.000 1.387 76 I HN 0.320 nan 8.210 nan 0.000 0.475 77 L N 7.084 128.228 121.223 -0.131 0.000 2.346 77 L HA 0.415 4.648 4.340 -0.178 0.000 0.276 77 L C -0.143 176.482 176.870 -0.408 0.000 1.006 77 L CA -0.569 54.052 54.840 -0.364 0.000 0.817 77 L CB 1.939 43.518 42.059 -0.801 0.000 1.272 77 L HN 0.217 nan 8.230 nan 0.000 0.421 78 V N 3.392 123.083 119.914 -0.372 0.000 2.174 78 V HA 0.225 4.238 4.120 -0.178 0.000 0.259 78 V C -0.031 175.826 176.094 -0.395 0.000 1.261 78 V CA -0.451 61.653 62.300 -0.328 0.000 1.137 78 V CB -1.336 30.337 31.823 -0.251 0.000 1.290 78 V HN 0.404 nan 8.190 nan 0.000 0.486 79 F N 2.368 122.067 119.950 -0.418 0.000 2.607 79 F HA 0.105 4.526 4.527 -0.177 0.000 0.374 79 F C 1.011 176.476 175.800 -0.558 0.000 1.104 79 F CA 0.299 57.976 58.000 -0.539 0.000 1.296 79 F CB 0.179 38.698 39.000 -0.802 0.000 1.085 79 F HN 0.379 nan 8.300 nan 0.000 0.584 80 N N 2.010 120.647 118.700 -0.105 0.000 2.434 80 N HA 0.385 5.019 4.740 -0.178 0.000 0.272 80 N C 0.486 175.966 175.510 -0.051 0.000 1.040 80 N CA 0.105 53.119 53.050 -0.060 0.000 0.956 80 N CB 1.514 40.017 38.487 0.026 0.000 1.108 80 N HN 0.632 nan 8.380 nan 0.000 0.481 81 A N 3.547 126.312 122.820 -0.093 0.000 1.873 81 A HA -0.104 4.110 4.320 -0.178 0.000 0.215 81 A C 1.826 179.332 177.584 -0.129 0.000 1.186 81 A CA 1.141 53.102 52.037 -0.125 0.000 0.616 81 A CB -0.436 18.277 19.000 -0.478 0.000 0.823 81 A HN 0.746 nan 8.150 nan 0.000 0.442 82 E N -0.951 119.154 120.200 -0.157 0.000 2.004 82 E HA -0.068 4.175 4.350 -0.178 0.000 0.194 82 E C 1.939 178.551 176.600 0.021 0.000 0.981 82 E CA 0.967 57.328 56.400 -0.064 0.000 0.842 82 E CB -0.582 29.040 29.700 -0.130 0.000 0.796 82 E HN 0.568 nan 8.360 nan 0.000 0.477 83 Y N -0.576 119.735 120.300 0.019 0.000 2.196 83 Y HA 0.046 4.489 4.550 -0.178 0.000 0.265 83 Y C 2.027 177.938 175.900 0.018 0.000 1.076 83 Y CA 1.519 59.630 58.100 0.018 0.000 1.070 83 Y CB -0.592 37.878 38.460 0.016 0.000 1.009 83 Y HN 0.418 nan 8.280 nan 0.000 0.473 84 G N -1.413 107.516 108.800 0.215 0.000 3.288 84 G HA2 -0.185 3.669 3.960 -0.178 0.000 0.219 84 G HA3 -0.185 3.669 3.960 -0.178 0.000 0.219 84 G C -0.452 174.496 174.900 0.080 0.000 0.944 84 G CA -0.197 44.980 45.100 0.128 0.000 0.854 84 G HN 0.447 nan 8.290 nan 0.000 0.632 85 N N 1.501 120.245 118.700 0.073 0.000 2.410 85 N HA 0.316 4.949 4.740 -0.178 0.000 0.281 85 N C -0.272 175.237 175.510 -0.002 0.000 1.241 85 N CA 1.010 54.074 53.050 0.024 0.000 0.998 85 N CB 0.387 38.884 38.487 0.017 0.000 1.376 85 N HN 0.729 nan 8.380 nan 0.000 0.490 86 S N 0.383 116.056 115.700 -0.045 0.000 2.609 86 S HA 0.344 4.707 4.470 -0.178 0.000 0.250 86 S C -0.409 174.090 174.600 -0.168 0.000 1.112 86 S CA -0.959 57.169 58.200 -0.120 0.000 1.102 86 S CB 0.334 63.422 63.200 -0.186 0.000 1.124 86 S HN 0.616 nan 8.310 nan 0.000 0.460 87 S N 1.910 117.537 115.700 -0.122 0.000 2.713 87 S HA 0.752 5.115 4.470 -0.178 0.000 0.283 87 S C 0.200 174.726 174.600 -0.123 0.000 1.161 87 S CA -0.881 57.249 58.200 -0.117 0.000 0.999 87 S CB 0.676 63.833 63.200 -0.071 0.000 1.039 87 S HN 0.883 nan 8.310 nan 0.000 0.548 88 V N 2.190 122.036 119.914 -0.113 0.000 2.681 88 V HA -0.026 3.987 4.120 -0.178 0.000 0.306 88 V C 0.780 176.857 176.094 -0.028 0.000 1.077 88 V CA 0.615 62.858 62.300 -0.095 0.000 1.224 88 V CB -0.933 30.829 31.823 -0.102 0.000 0.879 88 V HN 0.924 nan 8.190 nan 0.000 0.494 89 F N 4.787 124.641 119.950 -0.160 0.000 2.446 89 F HA 0.411 4.832 4.527 -0.178 0.000 0.292 89 F C 0.611 176.339 175.800 -0.119 0.000 1.096 89 F CA 0.377 58.302 58.000 -0.125 0.000 1.438 89 F CB 0.597 39.529 39.000 -0.113 0.000 1.107 89 F HN 0.393 nan 8.300 nan 0.000 0.546 90 L N 1.299 122.447 121.223 -0.124 0.000 2.596 90 L HA 0.302 4.535 4.340 -0.178 0.000 0.265 90 L C -1.020 175.743 176.870 -0.178 0.000 0.962 90 L CA -0.473 54.234 54.840 -0.222 0.000 0.891 90 L CB 1.229 43.178 42.059 -0.182 0.000 1.248 90 L HN -0.152 nan 8.230 nan 0.000 0.410 91 E N 1.813 121.893 120.200 -0.199 0.000 2.415 91 E HA 0.039 4.282 4.350 -0.178 0.000 0.262 91 E C 0.683 177.180 176.600 -0.173 0.000 1.038 91 E CA 0.554 56.852 56.400 -0.169 0.000 0.921 91 E CB 0.541 30.140 29.700 -0.167 0.000 0.950 91 E HN 0.584 nan 8.360 nan 0.000 0.438 92 N N 0.432 119.052 118.700 -0.132 0.000 2.381 92 N HA -0.152 4.482 4.740 -0.178 0.000 0.182 92 N C 1.100 176.547 175.510 -0.106 0.000 1.025 92 N CA 0.908 53.892 53.050 -0.109 0.000 0.888 92 N CB 0.167 38.601 38.487 -0.089 0.000 0.965 92 N HN 0.432 nan 8.380 nan 0.000 0.438 93 S N -1.612 114.009 115.700 -0.130 0.000 2.527 93 S HA -0.008 4.355 4.470 -0.178 0.000 0.222 93 S C 1.594 176.073 174.600 -0.202 0.000 0.985 93 S CA 0.551 58.674 58.200 -0.128 0.000 0.921 93 S CB -0.226 62.906 63.200 -0.112 0.000 0.772 93 S HN 0.126 nan 8.310 nan 0.000 0.529 94 T N 1.330 115.681 114.554 -0.339 0.000 2.946 94 T HA 0.019 4.263 4.350 -0.178 0.000 0.271 94 T C 0.139 174.292 174.700 -0.912 0.000 1.104 94 T CA 1.030 62.742 62.100 -0.648 0.000 1.114 94 T CB -0.489 67.852 68.868 -0.878 0.000 0.867 94 T HN 0.562 nan 8.240 nan 0.000 0.513 95 F N 1.240 121.077 119.950 -0.190 0.000 2.805 95 F HA 0.247 4.668 4.527 -0.178 0.000 0.317 95 F C 1.309 177.085 175.800 -0.041 0.000 1.146 95 F CA -1.614 56.297 58.000 -0.150 0.000 1.265 95 F CB 0.186 39.009 39.000 -0.296 0.000 0.992 95 F HN 0.045 nan 8.300 nan 0.000 0.511 96 D N 0.019 120.445 120.400 0.045 0.000 2.149 96 D HA -0.205 4.329 4.640 -0.178 0.000 0.198 96 D C 1.207 177.547 176.300 0.068 0.000 0.990 96 D CA 1.444 55.467 54.000 0.038 0.000 0.839 96 D CB -0.177 40.614 40.800 -0.016 0.000 0.948 96 D HN 0.288 nan 8.370 nan 0.000 0.460 97 E N -0.855 119.393 120.200 0.079 0.000 2.502 97 E HA -0.003 4.240 4.350 -0.178 0.000 0.194 97 E C 1.415 178.079 176.600 0.108 0.000 1.062 97 E CA -0.296 56.144 56.400 0.067 0.000 0.867 97 E CB -0.322 29.407 29.700 0.048 0.000 0.888 97 E HN 0.389 nan 8.360 nan 0.000 0.510 98 F N 1.184 121.144 119.950 0.018 0.000 2.146 98 F HA -0.093 4.327 4.527 -0.178 0.000 0.298 98 F C 1.779 177.534 175.800 -0.074 0.000 1.096 98 F CA 1.790 59.795 58.000 0.007 0.000 1.275 98 F CB 0.178 39.183 39.000 0.009 0.000 1.008 98 F HN 0.221 nan 8.300 nan 0.000 0.480 99 G N -0.735 108.026 108.800 -0.066 0.000 2.179 99 G HA2 -0.244 3.609 3.960 -0.178 0.000 0.260 99 G HA3 -0.244 3.609 3.960 -0.178 0.000 0.260 99 G C -0.024 174.558 174.900 -0.530 0.000 0.977 99 G CA 0.269 45.185 45.100 -0.305 0.000 0.641 99 G HN 0.543 nan 8.290 nan 0.000 0.533 100 H N -0.531 118.550 119.070 0.018 0.000 2.895 100 H HA 0.591 5.040 4.556 -0.178 0.000 0.373 100 H C -0.374 175.051 175.328 0.162 0.000 1.174 100 H CA -0.034 56.063 56.048 0.082 0.000 1.144 100 H CB 1.699 31.439 29.762 -0.037 0.000 1.793 100 H HN 0.192 nan 8.280 nan 0.000 0.551 101 S N 1.900 117.741 115.700 0.235 0.000 2.548 101 S HA 0.194 4.558 4.470 -0.178 0.000 0.277 101 S C 0.183 174.855 174.600 0.121 0.000 1.315 101 S CA -0.764 57.517 58.200 0.135 0.000 1.050 101 S CB -0.164 63.094 63.200 0.095 0.000 0.918 101 S HN 0.346 nan 8.310 nan 0.000 0.497 102 I N 5.494 126.069 120.570 0.008 0.000 2.291 102 I HA 0.159 4.223 4.170 -0.178 0.000 0.290 102 I C 1.269 177.369 176.117 -0.029 0.000 1.050 102 I CA -0.135 61.129 61.300 -0.060 0.000 1.245 102 I CB 0.272 38.142 38.000 -0.217 0.000 1.405 102 I HN 0.792 nan 8.210 nan 0.000 0.478 103 N N 4.504 123.195 118.700 -0.016 0.000 2.142 103 N HA -0.106 4.527 4.740 -0.178 0.000 0.186 103 N C 0.147 175.617 175.510 -0.067 0.000 1.023 103 N CA 1.460 54.462 53.050 -0.080 0.000 0.852 103 N CB 0.416 38.820 38.487 -0.137 0.000 0.998 103 N HN 0.673 nan 8.380 nan 0.000 0.424 104 D N -2.858 117.535 120.400 -0.013 0.000 2.639 104 D HA 0.195 4.728 4.640 -0.178 0.000 0.271 104 D C -1.726 174.646 176.300 0.120 0.000 1.254 104 D CA -0.548 53.476 54.000 0.041 0.000 0.810 104 D CB 0.903 41.700 40.800 -0.005 0.000 1.351 104 D HN 0.107 nan 8.370 nan 0.000 0.427 105 Y N -1.049 119.268 120.300 0.029 0.000 2.581 105 Y HA 0.782 5.225 4.550 -0.178 0.000 0.345 105 Y C -1.282 174.702 175.900 0.140 0.000 1.036 105 Y CA -0.901 57.234 58.100 0.059 0.000 1.042 105 Y CB 1.816 40.289 38.460 0.023 0.000 1.289 105 Y HN 0.145 nan 8.280 nan 0.000 0.471 106 S N 3.198 119.027 115.700 0.214 0.000 2.575 106 S HA 0.683 5.047 4.470 -0.178 0.000 0.278 106 S C -1.581 173.308 174.600 0.482 0.000 1.139 106 S CA -0.742 57.596 58.200 0.230 0.000 0.954 106 S CB 0.570 63.929 63.200 0.265 0.000 1.054 106 S HN 0.618 nan 8.310 nan 0.000 0.483 107 I N 4.385 125.149 120.570 0.324 0.000 2.353 107 I HA 0.316 4.380 4.170 -0.178 0.000 0.293 107 I C 0.932 176.918 176.117 -0.218 0.000 0.992 107 I CA -0.578 60.831 61.300 0.180 0.000 1.268 107 I CB 1.183 39.289 38.000 0.177 0.000 1.387 107 I HN 0.782 nan 8.210 nan 0.000 0.478 108 S N 6.214 121.480 115.700 -0.724 0.000 2.560 108 S HA 0.140 4.503 4.470 -0.178 0.000 0.284 108 S C -1.764 172.551 174.600 -0.475 0.000 1.327 108 S CA -0.746 56.678 58.200 -1.293 0.000 1.055 108 S CB 0.588 62.890 63.200 -1.496 0.000 0.868 108 S HN 0.445 nan 8.310 nan 0.000 0.506 109 P HA -0.176 nan 4.420 nan 0.000 0.217 109 P C 0.910 178.156 177.300 -0.090 0.000 1.148 109 P CA 1.629 64.650 63.100 -0.131 0.000 0.834 109 P CB -0.105 31.540 31.700 -0.092 0.000 0.783 110 D N -2.046 118.302 120.400 -0.088 0.000 2.355 110 D HA 0.045 4.579 4.640 -0.178 0.000 0.218 110 D C 1.375 177.657 176.300 -0.029 0.000 1.004 110 D CA 0.788 54.775 54.000 -0.022 0.000 0.880 110 D CB -1.128 39.706 40.800 0.057 0.000 0.911 110 D HN 0.200 nan 8.370 nan 0.000 0.528 111 G N 0.558 109.321 108.800 -0.061 0.000 2.153 111 G HA2 -0.374 3.479 3.960 -0.178 0.000 0.252 111 G HA3 -0.374 3.479 3.960 -0.178 0.000 0.252 111 G C 0.836 175.735 174.900 -0.002 0.000 0.994 111 G CA 0.574 45.676 45.100 0.004 0.000 0.698 111 G HN 0.470 nan 8.290 nan 0.000 0.521 112 Q N -1.740 117.983 119.800 -0.128 0.000 2.376 112 Q HA 0.375 4.609 4.340 -0.178 0.000 0.206 112 Q C 0.131 175.715 176.000 -0.694 0.000 0.921 112 Q CA 0.617 56.181 55.803 -0.398 0.000 0.911 112 Q CB 0.516 28.955 28.738 -0.498 0.000 1.032 112 Q HN 0.563 nan 8.270 nan 0.000 0.510 113 F N -0.250 119.616 119.950 -0.140 0.000 2.578 113 F HA 0.482 4.902 4.527 -0.178 0.000 0.311 113 F C -0.562 175.292 175.800 0.090 0.000 1.094 113 F CA -1.040 56.944 58.000 -0.027 0.000 0.923 113 F CB 1.829 40.812 39.000 -0.028 0.000 1.230 113 F HN -0.184 nan 8.300 nan 0.000 0.450 114 I N 3.405 124.258 120.570 0.473 0.000 2.530 114 I HA 0.561 4.624 4.170 -0.178 0.000 0.297 114 I C -1.744 174.692 176.117 0.531 0.000 1.011 114 I CA -1.149 60.444 61.300 0.489 0.000 1.107 114 I CB 1.770 40.023 38.000 0.421 0.000 1.285 114 I HN 0.561 nan 8.210 nan 0.000 0.436 115 L N 8.214 129.756 121.223 0.531 0.000 2.280 115 L HA 0.511 4.744 4.340 -0.178 0.000 0.287 115 L C -1.434 175.585 176.870 0.249 0.000 1.023 115 L CA -0.196 54.873 54.840 0.383 0.000 0.819 115 L CB 1.162 43.412 42.059 0.318 0.000 1.212 115 L HN 0.459 nan 8.230 nan 0.000 0.420 116 L N 4.867 126.169 121.223 0.132 0.000 2.264 116 L HA 0.481 4.714 4.340 -0.178 0.000 0.289 116 L C 0.057 176.982 176.870 0.090 0.000 1.044 116 L CA -0.381 54.437 54.840 -0.038 0.000 0.807 116 L CB 1.328 43.111 42.059 -0.460 0.000 1.192 116 L HN 0.640 nan 8.230 nan 0.000 0.425 117 E N 4.197 124.420 120.200 0.039 0.000 2.146 117 E HA 0.377 4.621 4.350 -0.178 0.000 0.282 117 E C -1.491 175.089 176.600 -0.033 0.000 0.989 117 E CA -0.505 55.809 56.400 -0.143 0.000 0.799 117 E CB 0.854 30.535 29.700 -0.031 0.000 1.088 117 E HN 0.444 nan 8.360 nan 0.000 0.397 118 Y N 1.946 122.089 120.300 -0.261 0.000 2.677 118 Y HA 0.445 4.889 4.550 -0.178 0.000 0.334 118 Y C -0.074 175.763 175.900 -0.106 0.000 1.154 118 Y CA -1.643 56.391 58.100 -0.111 0.000 1.070 118 Y CB 0.626 39.091 38.460 0.008 0.000 1.294 118 Y HN 0.503 nan 8.280 nan 0.000 0.475 119 N N -0.076 118.643 118.700 0.032 0.000 2.735 119 N HA -0.308 4.326 4.740 -0.178 0.000 0.248 119 N C -0.943 174.554 175.510 -0.022 0.000 1.083 119 N CA 1.065 54.096 53.050 -0.031 0.000 0.703 119 N CB -1.442 36.931 38.487 -0.190 0.000 1.005 119 N HN 0.892 nan 8.380 nan 0.000 0.550 120 Y N 0.272 120.512 120.300 -0.100 0.000 2.650 120 Y HA 0.225 4.668 4.550 -0.178 0.000 0.331 120 Y C 0.051 175.924 175.900 -0.044 0.000 1.165 120 Y CA 0.055 58.101 58.100 -0.090 0.000 1.473 120 Y CB 0.617 38.974 38.460 -0.171 0.000 1.224 120 Y HN -0.022 nan 8.280 nan 0.000 0.533 121 V N 8.127 127.798 119.914 -0.405 0.000 2.409 121 V HA 0.190 4.204 4.120 -0.178 0.000 0.290 121 V C -0.267 175.510 176.094 -0.529 0.000 1.017 121 V CA -1.411 60.690 62.300 -0.332 0.000 0.841 121 V CB 1.344 33.070 31.823 -0.161 0.000 1.003 121 V HN 0.726 nan 8.190 nan 0.000 0.426 122 K N 3.100 123.203 120.400 -0.496 0.000 2.448 122 K HA 0.139 4.352 4.320 -0.178 0.000 0.278 122 K C 0.336 176.775 176.600 -0.269 0.000 1.009 122 K CA 0.242 56.330 56.287 -0.331 0.000 0.995 122 K CB 1.018 33.503 32.500 -0.025 0.000 0.917 122 K HN 0.724 nan 8.250 nan 0.000 0.481 123 Q N 3.585 123.192 119.800 -0.322 0.000 2.968 123 Q HA 0.258 4.491 4.340 -0.178 0.000 0.245 123 Q C -0.207 175.558 176.000 -0.392 0.000 1.136 123 Q CA 0.429 55.863 55.803 -0.615 0.000 0.410 123 Q CB -0.101 28.104 28.738 -0.889 0.000 5.262 123 Q HN 0.689 nan 8.270 nan 0.000 0.356 124 W N 0.274 121.565 121.300 -0.015 0.000 1.763 124 W HA 0.376 4.929 4.660 -0.179 0.000 0.619 124 W C 1.856 178.362 176.519 -0.022 0.000 1.755 124 W CA -0.507 56.859 57.345 0.034 0.000 1.933 124 W CB -0.230 29.231 29.460 0.002 0.000 3.002 124 W HN 0.255 nan 8.180 nan 0.000 0.782 125 R N -0.632 119.966 120.500 0.163 0.000 2.092 125 R HA -0.142 4.091 4.340 -0.178 0.000 0.231 125 R C 1.727 177.887 176.300 -0.234 0.000 1.119 125 R CA 1.732 57.761 56.100 -0.118 0.000 0.970 125 R CB -0.389 29.704 30.300 -0.346 0.000 0.864 125 R HN 0.516 nan 8.270 nan 0.000 0.440 126 H N -1.208 117.938 119.070 0.127 0.000 2.788 126 H HA 0.150 4.599 4.556 -0.178 0.000 0.262 126 H C 0.608 176.032 175.328 0.159 0.000 0.968 126 H CA 0.480 56.625 56.048 0.163 0.000 1.218 126 H CB 0.294 30.124 29.762 0.114 0.000 1.443 126 H HN 0.142 nan 8.280 nan 0.000 0.478 127 S N 1.272 116.965 115.700 -0.011 0.000 2.580 127 S HA 0.395 4.758 4.470 -0.178 0.000 0.274 127 S C -0.297 174.130 174.600 -0.288 0.000 1.329 127 S CA -0.499 57.345 58.200 -0.594 0.000 1.036 127 S CB 0.762 63.139 63.200 -1.371 0.000 0.919 127 S HN 0.448 nan 8.310 nan 0.000 0.515 128 Y N -2.092 117.985 120.300 -0.371 0.000 2.779 128 Y HA 0.715 5.159 4.550 -0.177 0.000 0.340 128 Y C -0.964 174.857 175.900 -0.132 0.000 1.252 128 Y CA -1.182 56.726 58.100 -0.321 0.000 1.072 128 Y CB 0.809 39.003 38.460 -0.443 0.000 1.343 128 Y HN 0.580 nan 8.280 nan 0.000 0.450 129 T N 1.473 116.043 114.554 0.026 0.000 2.841 129 T HA 0.895 5.139 4.350 -0.178 0.000 0.283 129 T C -1.126 173.623 174.700 0.082 0.000 1.000 129 T CA -0.034 62.092 62.100 0.043 0.000 0.977 129 T CB 1.221 70.067 68.868 -0.036 0.000 0.979 129 T HN 1.142 nan 8.240 nan 0.000 0.446 130 A N 2.074 124.938 122.820 0.073 0.000 2.606 130 A HA 0.784 4.998 4.320 -0.178 0.000 0.293 130 A C -0.554 176.808 177.584 -0.369 0.000 1.082 130 A CA -0.733 51.211 52.037 -0.155 0.000 0.685 130 A CB 1.541 20.441 19.000 -0.167 0.000 1.284 130 A HN 0.650 nan 8.150 nan 0.000 0.408 131 S N -0.120 115.171 115.700 -0.682 0.000 2.616 131 S HA 0.733 5.096 4.470 -0.178 0.000 0.277 131 S C -1.248 172.748 174.600 -1.006 0.000 1.234 131 S CA 0.099 57.798 58.200 -0.835 0.000 1.028 131 S CB 0.317 62.696 63.200 -1.369 0.000 0.988 131 S HN 0.443 nan 8.310 nan 0.000 0.522 132 Y N 0.133 120.238 120.300 -0.325 0.000 2.553 132 Y HA 0.526 4.969 4.550 -0.178 0.000 0.347 132 Y C -0.210 175.736 175.900 0.077 0.000 1.019 132 Y CA -0.965 57.082 58.100 -0.088 0.000 1.032 132 Y CB 1.838 40.197 38.460 -0.167 0.000 1.284 132 Y HN 0.488 nan 8.280 nan 0.000 0.466 133 D N 1.701 122.314 120.400 0.354 0.000 2.756 133 D HA 0.522 5.055 4.640 -0.178 0.000 0.226 133 D C -1.154 175.295 176.300 0.249 0.000 1.186 133 D CA -0.356 53.823 54.000 0.298 0.000 0.845 133 D CB 2.886 43.950 40.800 0.439 0.000 1.610 133 D HN 0.392 nan 8.370 nan 0.000 0.465 134 I N 1.665 122.375 120.570 0.233 0.000 2.441 134 I HA 0.283 4.347 4.170 -0.178 0.000 0.295 134 I C -0.896 175.454 176.117 0.388 0.000 0.994 134 I CA -0.903 60.577 61.300 0.299 0.000 1.144 134 I CB 1.491 39.630 38.000 0.231 0.000 1.314 134 I HN 0.232 nan 8.210 nan 0.000 0.445 135 Y N 5.098 125.585 120.300 0.312 0.000 2.352 135 Y HA 0.300 4.744 4.550 -0.177 0.000 0.339 135 Y C -0.228 175.849 175.900 0.294 0.000 0.992 135 Y CA -0.730 57.550 58.100 0.300 0.000 1.100 135 Y CB 1.290 39.959 38.460 0.349 0.000 1.192 135 Y HN 0.476 nan 8.280 nan 0.000 0.458 136 D N 6.429 126.664 120.400 -0.275 0.000 2.352 136 D HA 0.087 4.621 4.640 -0.178 0.000 0.245 136 D C 0.615 176.606 176.300 -0.516 0.000 1.224 136 D CA 0.256 54.051 54.000 -0.342 0.000 0.879 136 D CB 0.800 41.454 40.800 -0.244 0.000 1.057 136 D HN 0.860 nan 8.370 nan 0.000 0.491 137 L N 3.540 124.547 121.223 -0.360 0.000 2.633 137 L HA -0.055 4.179 4.340 -0.178 0.000 0.235 137 L C 1.644 178.364 176.870 -0.251 0.000 1.163 137 L CA 0.335 55.053 54.840 -0.203 0.000 0.859 137 L CB -0.110 41.869 42.059 -0.133 0.000 0.973 137 L HN 0.341 nan 8.230 nan 0.000 0.451 138 N N -1.211 117.300 118.700 -0.315 0.000 2.529 138 N HA 0.013 4.646 4.740 -0.178 0.000 0.231 138 N C 1.341 176.727 175.510 -0.205 0.000 1.072 138 N CA 0.199 53.107 53.050 -0.235 0.000 0.854 138 N CB 0.336 38.682 38.487 -0.236 0.000 1.465 138 N HN -0.032 nan 8.380 nan 0.000 0.452 139 K N 1.485 121.741 120.400 -0.239 0.000 2.487 139 K HA 0.218 4.431 4.320 -0.178 0.000 0.192 139 K C -0.234 176.234 176.600 -0.220 0.000 1.027 139 K CA -0.042 56.131 56.287 -0.189 0.000 1.054 139 K CB -0.167 32.238 32.500 -0.157 0.000 0.824 139 K HN 0.118 nan 8.250 nan 0.000 0.510 140 R N 1.417 121.734 120.500 -0.306 0.000 3.225 140 R HA -0.235 3.998 4.340 -0.178 0.000 0.245 140 R C -0.603 175.504 176.300 -0.322 0.000 0.928 140 R CA 0.928 56.849 56.100 -0.298 0.000 0.632 140 R CB -1.787 28.464 30.300 -0.082 0.000 1.038 140 R HN 0.535 nan 8.270 nan 0.000 0.461 141 Q N -1.083 118.314 119.800 -0.672 0.000 2.633 141 Q HA 0.448 4.681 4.340 -0.178 0.000 0.289 141 Q C -1.017 174.824 176.000 -0.265 0.000 0.940 141 Q CA -1.198 54.434 55.803 -0.284 0.000 0.785 141 Q CB 1.089 29.780 28.738 -0.078 0.000 1.467 141 Q HN 0.112 nan 8.270 nan 0.000 0.401 142 L N 1.734 123.056 121.223 0.165 0.000 2.416 142 L HA 0.318 4.552 4.340 -0.178 0.000 0.272 142 L C -0.063 176.889 176.870 0.137 0.000 1.161 142 L CA -0.452 54.551 54.840 0.271 0.000 0.845 142 L CB 0.409 42.685 42.059 0.362 0.000 1.119 142 L HN 0.548 nan 8.230 nan 0.000 0.464 143 I N 2.556 123.215 120.570 0.149 0.000 2.436 143 I HA -0.013 4.050 4.170 -0.178 0.000 0.289 143 I C 1.272 177.438 176.117 0.080 0.000 1.083 143 I CA 0.136 61.497 61.300 0.101 0.000 1.372 143 I CB 1.057 39.121 38.000 0.107 0.000 1.408 143 I HN 0.742 nan 8.210 nan 0.000 0.516 144 T N 1.228 115.813 114.554 0.051 0.000 3.022 144 T HA 0.086 4.329 4.350 -0.178 0.000 0.250 144 T C 0.583 175.287 174.700 0.006 0.000 1.060 144 T CA -0.330 61.788 62.100 0.031 0.000 1.013 144 T CB -0.002 68.881 68.868 0.025 0.000 0.982 144 T HN 0.600 nan 8.240 nan 0.000 0.508 145 E N 1.940 122.143 120.200 0.004 0.000 2.266 145 E HA 0.185 4.429 4.350 -0.178 0.000 0.277 145 E C -0.513 176.068 176.600 -0.030 0.000 1.018 145 E CA -0.515 55.877 56.400 -0.013 0.000 0.840 145 E CB 0.725 30.421 29.700 -0.007 0.000 1.082 145 E HN 0.192 nan 8.360 nan 0.000 0.395 146 E N 0.987 121.156 120.200 -0.052 0.000 2.440 146 E HA -0.229 4.014 4.350 -0.178 0.000 0.246 146 E C -0.544 175.990 176.600 -0.109 0.000 1.165 146 E CA 0.696 57.048 56.400 -0.080 0.000 0.726 146 E CB -1.377 28.284 29.700 -0.066 0.000 1.271 146 E HN 0.568 nan 8.360 nan 0.000 0.397 147 R N -0.090 120.346 120.500 -0.108 0.000 2.697 147 R HA 0.147 4.381 4.340 -0.178 0.000 0.265 147 R C 1.206 177.357 176.300 -0.248 0.000 1.009 147 R CA 0.061 56.085 56.100 -0.127 0.000 1.099 147 R CB 0.336 30.585 30.300 -0.085 0.000 0.965 147 R HN 0.158 nan 8.270 nan 0.000 0.428 148 I N 4.527 124.912 120.570 -0.307 0.000 2.775 148 I HA -0.019 4.044 4.170 -0.178 0.000 0.290 148 I C -1.642 174.184 176.117 -0.485 0.000 1.203 148 I CA -1.364 59.598 61.300 -0.563 0.000 1.433 148 I CB 0.369 38.034 38.000 -0.558 0.000 1.354 148 I HN 0.358 nan 8.210 nan 0.000 0.579 149 P HA 0.104 nan 4.420 nan 0.000 0.272 149 P C -0.797 176.298 177.300 -0.342 0.000 1.240 149 P CA -0.449 62.287 63.100 -0.605 0.000 0.791 149 P CB 0.371 31.345 31.700 -1.210 0.000 0.978 150 N N 1.206 119.780 118.700 -0.209 0.000 2.371 150 N HA -0.007 4.626 4.740 -0.178 0.000 0.243 150 N C 0.300 175.870 175.510 0.100 0.000 1.287 150 N CA 0.275 53.272 53.050 -0.088 0.000 0.911 150 N CB -0.630 37.820 38.487 -0.062 0.000 1.142 150 N HN 0.434 nan 8.380 nan 0.000 0.451 151 N N -2.071 116.680 118.700 0.085 0.000 2.741 151 N HA -0.166 4.467 4.740 -0.178 0.000 0.250 151 N C -0.982 174.693 175.510 0.276 0.000 1.115 151 N CA 0.702 53.845 53.050 0.156 0.000 0.724 151 N CB -1.418 37.171 38.487 0.171 0.000 1.090 151 N HN 0.469 nan 8.380 nan 0.000 0.558 152 T N 0.341 115.058 114.554 0.271 0.000 2.901 152 T HA 0.073 4.317 4.350 -0.178 0.000 0.301 152 T C 1.429 176.286 174.700 0.263 0.000 1.012 152 T CA 0.032 62.319 62.100 0.311 0.000 1.135 152 T CB 1.240 70.219 68.868 0.184 0.000 0.936 152 T HN 0.186 nan 8.240 nan 0.000 0.539 153 Q N 1.323 121.270 119.800 0.244 0.000 2.339 153 Q HA 0.176 4.409 4.340 -0.178 0.000 0.205 153 Q C 0.037 176.216 176.000 0.297 0.000 0.925 153 Q CA 0.261 56.227 55.803 0.272 0.000 0.898 153 Q CB 0.901 29.780 28.738 0.236 0.000 1.013 153 Q HN 0.706 nan 8.270 nan 0.000 0.504 154 W N 0.625 121.881 121.300 -0.074 0.000 3.901 154 W HA 0.375 4.928 4.660 -0.178 0.000 0.274 154 W C -1.996 174.417 176.519 -0.178 0.000 1.278 154 W CA -0.860 56.388 57.345 -0.162 0.000 1.235 154 W CB 1.092 30.393 29.460 -0.265 0.000 1.261 154 W HN -0.225 nan 8.180 nan 0.000 0.546 155 V N 1.730 121.101 119.914 -0.905 0.000 2.864 155 V HA 0.961 4.974 4.120 -0.178 0.000 0.314 155 V C -0.914 174.612 176.094 -0.948 0.000 1.073 155 V CA -0.625 61.189 62.300 -0.809 0.000 0.956 155 V CB 1.540 32.742 31.823 -1.035 0.000 1.023 155 V HN 0.557 nan 8.190 nan 0.000 0.435 156 T N 2.565 116.820 114.554 -0.499 0.000 3.291 156 T HA 0.451 4.694 4.350 -0.178 0.000 0.344 156 T C -1.500 173.190 174.700 -0.016 0.000 1.293 156 T CA -0.338 61.631 62.100 -0.219 0.000 1.108 156 T CB 0.741 69.694 68.868 0.141 0.000 1.231 156 T HN 0.792 nan 8.240 nan 0.000 0.474 157 W N 3.540 124.855 121.300 0.025 0.000 2.184 157 W HA 0.463 5.016 4.660 -0.178 0.000 0.338 157 W C 1.267 177.549 176.519 -0.396 0.000 1.257 157 W CA -0.687 56.599 57.345 -0.098 0.000 1.243 157 W CB 0.664 30.079 29.460 -0.075 0.000 1.122 157 W HN 0.788 nan 8.180 nan 0.000 0.585 158 S N 1.681 116.998 115.700 -0.639 0.000 2.576 158 S HA 0.089 4.452 4.470 -0.178 0.000 0.272 158 S C -1.825 172.492 174.600 -0.471 0.000 1.352 158 S CA -0.911 56.482 58.200 -1.345 0.000 1.021 158 S CB 0.844 63.253 63.200 -1.319 0.000 0.887 158 S HN 0.297 nan 8.310 nan 0.000 0.542 159 P HA 0.064 nan 4.420 nan 0.000 0.223 159 P C 0.207 177.451 177.300 -0.093 0.000 1.151 159 P CA 0.568 63.613 63.100 -0.092 0.000 0.787 159 P CB -0.188 31.507 31.700 -0.009 0.000 0.788 160 V N -6.036 113.784 119.914 -0.155 0.000 2.914 160 V HA 0.893 4.906 4.120 -0.178 0.000 0.314 160 V C 0.520 176.516 176.094 -0.162 0.000 1.084 160 V CA -0.342 61.887 62.300 -0.119 0.000 0.963 160 V CB 0.949 32.721 31.823 -0.085 0.000 1.025 160 V HN 0.395 nan 8.190 nan 0.000 0.432 161 G N 2.486 111.218 108.800 -0.114 0.000 2.547 161 G HA2 -0.186 3.667 3.960 -0.178 0.000 0.271 161 G HA3 -0.186 3.667 3.960 -0.178 0.000 0.271 161 G C 0.183 175.024 174.900 -0.099 0.000 1.209 161 G CA 0.674 45.697 45.100 -0.129 0.000 0.959 161 G HN 2.518 nan 8.290 nan 0.000 0.563 162 H N -0.508 118.529 119.070 -0.054 0.000 2.924 162 H HA 0.457 4.906 4.556 -0.178 0.000 0.229 162 H C 0.216 175.656 175.328 0.187 0.000 1.345 162 H CA -0.223 55.815 56.048 -0.017 0.000 1.044 162 H CB -0.260 29.499 29.762 -0.005 0.000 2.221 162 H HN 0.508 nan 8.280 nan 0.000 0.574 163 K N 1.270 121.666 120.400 -0.008 0.000 2.202 163 K HA 0.342 4.556 4.320 -0.178 0.000 0.264 163 K C -0.782 175.917 176.600 0.165 0.000 1.010 163 K CA -0.691 55.603 56.287 0.012 0.000 0.940 163 K CB 1.359 33.732 32.500 -0.212 0.000 0.983 163 K HN 0.040 nan 8.250 nan 0.000 0.475 164 L N 1.362 122.707 121.223 0.203 0.000 2.408 164 L HA 0.508 4.741 4.340 -0.178 0.000 0.268 164 L C -1.476 175.557 176.870 0.272 0.000 0.986 164 L CA -0.252 54.659 54.840 0.118 0.000 0.820 164 L CB 1.858 43.854 42.059 -0.105 0.000 1.303 164 L HN 0.738 nan 8.230 nan 0.000 0.411 165 A N 4.339 127.322 122.820 0.272 0.000 2.332 165 A HA 0.718 4.932 4.320 -0.178 0.000 0.300 165 A C -1.646 175.943 177.584 0.009 0.000 1.153 165 A CA -0.412 51.687 52.037 0.102 0.000 0.764 165 A CB 0.621 19.630 19.000 0.014 0.000 1.174 165 A HN 0.677 nan 8.150 nan 0.000 0.467 166 Y N 0.210 120.461 120.300 -0.081 0.000 2.570 166 Y HA 0.810 5.253 4.550 -0.178 0.000 0.345 166 Y C -0.983 174.924 175.900 0.012 0.000 1.014 166 Y CA -1.710 56.321 58.100 -0.115 0.000 1.063 166 Y CB 1.371 39.702 38.460 -0.216 0.000 1.272 166 Y HN 0.306 nan 8.280 nan 0.000 0.477 167 V N 2.608 122.647 119.914 0.208 0.000 2.448 167 V HA 0.322 4.335 4.120 -0.178 0.000 0.295 167 V C -1.389 174.908 176.094 0.337 0.000 1.025 167 V CA -0.662 61.738 62.300 0.166 0.000 0.859 167 V CB 1.097 32.928 31.823 0.014 0.000 0.988 167 V HN 0.895 nan 8.190 nan 0.000 0.431 168 W N 4.859 126.248 121.300 0.149 0.000 2.957 168 W HA 0.468 5.021 4.660 -0.178 0.000 0.336 168 W C 0.377 176.937 176.519 0.068 0.000 1.087 168 W CA -0.733 56.664 57.345 0.086 0.000 1.235 168 W CB 1.311 30.782 29.460 0.018 0.000 1.399 168 W HN 0.774 nan 8.180 nan 0.000 0.480 169 N N 5.296 123.581 118.700 -0.691 0.000 2.710 169 N HA -0.368 4.265 4.740 -0.178 0.000 0.249 169 N C 0.159 175.488 175.510 -0.301 0.000 1.059 169 N CA 1.125 53.782 53.050 -0.654 0.000 0.720 169 N CB -1.072 36.782 38.487 -1.055 0.000 0.983 169 N HN 0.827 nan 8.380 nan 0.000 0.544 170 N N -2.163 116.434 118.700 -0.171 0.000 2.909 170 N HA -0.161 4.472 4.740 -0.178 0.000 0.242 170 N C -1.333 174.107 175.510 -0.118 0.000 0.975 170 N CA 0.989 53.964 53.050 -0.125 0.000 0.921 170 N CB -0.367 38.001 38.487 -0.197 0.000 1.112 170 N HN 0.404 nan 8.380 nan 0.000 0.581 171 D N 0.671 121.020 120.400 -0.085 0.000 2.342 171 D HA 0.480 5.013 4.640 -0.178 0.000 0.243 171 D C 0.180 176.369 176.300 -0.185 0.000 1.019 171 D CA -0.361 53.530 54.000 -0.181 0.000 0.864 171 D CB 1.592 42.253 40.800 -0.232 0.000 1.315 171 D HN 0.050 nan 8.370 nan 0.000 0.468 172 I N 1.685 121.986 120.570 -0.447 0.000 2.428 172 I HA 0.218 4.281 4.170 -0.178 0.000 0.289 172 I C -0.522 175.197 176.117 -0.663 0.000 1.019 172 I CA -0.292 60.726 61.300 -0.471 0.000 1.351 172 I CB 0.485 38.115 38.000 -0.617 0.000 1.412 172 I HN 0.169 nan 8.210 nan 0.000 0.513 173 Y N 3.859 123.789 120.300 -0.616 0.000 2.512 173 Y HA 0.650 5.094 4.550 -0.178 0.000 0.348 173 Y C -0.462 175.077 175.900 -0.602 0.000 0.990 173 Y CA -0.934 56.737 58.100 -0.715 0.000 1.033 173 Y CB 2.198 39.925 38.460 -1.222 0.000 1.259 173 Y HN 0.120 nan 8.280 nan 0.000 0.461 174 V N 2.823 122.657 119.914 -0.133 0.000 2.656 174 V HA 0.459 4.472 4.120 -0.178 0.000 0.307 174 V C -0.877 175.328 176.094 0.184 0.000 1.051 174 V CA -1.377 60.948 62.300 0.041 0.000 0.893 174 V CB 2.029 33.908 31.823 0.094 0.000 0.999 174 V HN 0.619 nan 8.190 nan 0.000 0.426 175 K N 3.916 124.434 120.400 0.197 0.000 2.358 175 K HA 0.516 4.730 4.320 -0.178 0.000 0.260 175 K C 0.291 177.012 176.600 0.203 0.000 0.956 175 K CA -0.750 55.650 56.287 0.190 0.000 0.834 175 K CB 1.885 34.464 32.500 0.132 0.000 1.102 175 K HN 0.429 nan 8.250 nan 0.000 0.431 176 I N 1.142 121.849 120.570 0.230 0.000 2.333 176 I HA -0.052 4.011 4.170 -0.178 0.000 0.246 176 I C 0.488 176.678 176.117 0.122 0.000 1.106 176 I CA 1.428 62.828 61.300 0.167 0.000 1.411 176 I CB -0.227 37.885 38.000 0.186 0.000 1.082 176 I HN 0.562 nan 8.210 nan 0.000 0.420 177 E N 0.226 120.503 120.200 0.128 0.000 2.238 177 E HA 0.272 4.515 4.350 -0.178 0.000 0.267 177 E C -1.861 174.749 176.600 0.017 0.000 0.887 177 E CA -1.909 54.560 56.400 0.115 0.000 0.769 177 E CB 1.970 31.747 29.700 0.127 0.000 1.187 177 E HN -0.123 nan 8.360 nan 0.000 0.416 178 P HA -0.148 nan 4.420 nan 0.000 0.218 178 P C 0.779 178.034 177.300 -0.075 0.000 1.148 178 P CA 1.229 64.230 63.100 -0.165 0.000 0.822 178 P CB 0.263 31.689 31.700 -0.458 0.000 0.784 179 N N -0.990 117.686 118.700 -0.040 0.000 2.336 179 N HA 0.005 4.638 4.740 -0.178 0.000 0.189 179 N C 0.140 175.648 175.510 -0.004 0.000 1.113 179 N CA 0.251 53.300 53.050 -0.002 0.000 0.858 179 N CB -0.489 38.017 38.487 0.033 0.000 0.970 179 N HN 0.173 nan 8.380 nan 0.000 0.471 180 L N 0.253 121.473 121.223 -0.005 0.000 2.358 180 L HA 0.547 4.780 4.340 -0.178 0.000 0.268 180 L C -2.228 174.609 176.870 -0.054 0.000 1.032 180 L CA -2.384 52.446 54.840 -0.018 0.000 0.805 180 L CB 1.367 43.431 42.059 0.008 0.000 1.253 180 L HN -0.178 nan 8.230 nan 0.000 0.452 181 P HA 0.081 nan 4.420 nan 0.000 0.270 181 P C -0.937 176.247 177.300 -0.193 0.000 1.223 181 P CA -0.240 62.779 63.100 -0.134 0.000 0.785 181 P CB 0.563 32.170 31.700 -0.155 0.000 0.923 182 S N 0.414 116.047 115.700 -0.112 0.000 2.586 182 S HA 0.316 4.679 4.470 -0.178 0.000 0.274 182 S C -0.577 173.938 174.600 -0.142 0.000 1.281 182 S CA -0.113 58.063 58.200 -0.039 0.000 1.035 182 S CB -0.114 63.171 63.200 0.143 0.000 0.962 182 S HN 0.227 nan 8.310 nan 0.000 0.512 183 Y N 1.465 121.790 120.300 0.042 0.000 2.341 183 Y HA 0.350 4.793 4.550 -0.178 0.000 0.340 183 Y C 0.747 176.560 175.900 -0.145 0.000 0.997 183 Y CA -0.563 57.533 58.100 -0.007 0.000 1.149 183 Y CB 0.587 39.042 38.460 -0.008 0.000 1.171 183 Y HN 0.512 nan 8.280 nan 0.000 0.494 184 R N 3.895 124.331 120.500 -0.106 0.000 2.316 184 R HA 0.184 4.417 4.340 -0.178 0.000 0.314 184 R C 0.194 176.217 176.300 -0.461 0.000 1.069 184 R CA -0.014 55.690 56.100 -0.660 0.000 0.959 184 R CB 0.225 29.957 30.300 -0.946 0.000 0.987 184 R HN 0.742 nan 8.270 nan 0.000 0.446 185 I N 2.310 122.525 120.570 -0.593 0.000 2.556 185 I HA -0.024 4.039 4.170 -0.178 0.000 0.251 185 I C 1.122 177.033 176.117 -0.344 0.000 1.105 185 I CA 0.933 62.019 61.300 -0.357 0.000 1.436 185 I CB -0.854 36.915 38.000 -0.384 0.000 1.139 185 I HN 0.631 nan 8.210 nan 0.000 0.438 186 T N -3.495 110.719 114.554 -0.567 0.000 2.918 186 T HA 0.390 4.633 4.350 -0.178 0.000 0.286 186 T C -0.527 173.874 174.700 -0.497 0.000 1.026 186 T CA -0.491 61.375 62.100 -0.391 0.000 1.031 186 T CB 1.933 70.559 68.868 -0.405 0.000 1.046 186 T HN 0.213 nan 8.240 nan 0.000 0.479 187 W N 0.404 121.594 121.300 -0.183 0.000 2.518 187 W HA 0.236 4.790 4.660 -0.177 0.000 0.352 187 W C 1.746 178.212 176.519 -0.088 0.000 0.952 187 W CA -0.236 57.038 57.345 -0.118 0.000 1.624 187 W CB 0.380 29.789 29.460 -0.085 0.000 1.135 187 W HN 0.920 nan 8.180 nan 0.000 0.540 188 T N -2.961 111.628 114.554 0.059 0.000 3.069 188 T HA 0.291 4.535 4.350 -0.178 0.000 0.252 188 T C 1.152 175.843 174.700 -0.015 0.000 1.053 188 T CA 0.053 62.173 62.100 0.033 0.000 0.964 188 T CB 0.017 68.900 68.868 0.025 0.000 1.005 188 T HN -0.004 nan 8.240 nan 0.000 0.532 189 G N 1.483 110.246 108.800 -0.063 0.000 2.299 189 G HA2 0.380 4.233 3.960 -0.178 0.000 0.256 189 G HA3 0.380 4.233 3.960 -0.178 0.000 0.256 189 G C -0.633 174.200 174.900 -0.112 0.000 1.259 189 G CA -0.397 44.641 45.100 -0.103 0.000 0.943 189 G HN 0.502 nan 8.290 nan 0.000 0.479 190 K N 2.106 122.423 120.400 -0.139 0.000 2.507 190 K HA 0.220 4.433 4.320 -0.178 0.000 0.251 190 K C -0.054 176.418 176.600 -0.213 0.000 0.943 190 K CA -0.715 55.490 56.287 -0.137 0.000 0.794 190 K CB 1.735 34.191 32.500 -0.074 0.000 1.188 190 K HN 0.587 nan 8.250 nan 0.000 0.428 191 E N 3.240 123.326 120.200 -0.190 0.000 2.558 191 E HA -0.145 4.098 4.350 -0.178 0.000 0.255 191 E C -0.594 175.911 176.600 -0.159 0.000 0.968 191 E CA 0.852 57.135 56.400 -0.195 0.000 0.939 191 E CB 0.264 29.885 29.700 -0.131 0.000 0.921 191 E HN 0.679 nan 8.360 nan 0.000 0.477 192 D N 2.267 122.546 120.400 -0.201 0.000 2.946 192 D HA -0.244 4.290 4.640 -0.178 0.000 0.202 192 D C 0.591 176.919 176.300 0.046 0.000 1.068 192 D CA 1.662 55.665 54.000 0.006 0.000 1.011 192 D CB -0.903 39.945 40.800 0.080 0.000 1.105 192 D HN 0.531 nan 8.370 nan 0.000 0.425 193 I N -0.828 119.682 120.570 -0.100 0.000 3.650 193 I HA 0.081 4.144 4.170 -0.178 0.000 0.261 193 I C 0.469 176.627 176.117 0.068 0.000 1.154 193 I CA 0.086 61.409 61.300 0.038 0.000 1.418 193 I CB 0.696 38.710 38.000 0.022 0.000 1.539 193 I HN -0.156 nan 8.210 nan 0.000 0.449 194 I N 1.306 121.827 120.570 -0.082 0.000 2.389 194 I HA 0.273 4.336 4.170 -0.178 0.000 0.288 194 I C -1.444 174.615 176.117 -0.096 0.000 0.999 194 I CA -0.525 60.789 61.300 0.023 0.000 1.129 194 I CB 0.860 38.875 38.000 0.025 0.000 1.288 194 I HN 0.030 nan 8.210 nan 0.000 0.444 195 Y N 4.707 125.093 120.300 0.142 0.000 2.328 195 Y HA 0.402 4.845 4.550 -0.177 0.000 0.333 195 Y C 0.368 176.325 175.900 0.096 0.000 0.958 195 Y CA -0.770 57.412 58.100 0.138 0.000 1.167 195 Y CB 1.113 39.724 38.460 0.252 0.000 1.151 195 Y HN 0.405 nan 8.280 nan 0.000 0.470 196 N N 2.450 121.202 118.700 0.087 0.000 2.476 196 N HA 0.362 4.995 4.740 -0.178 0.000 0.257 196 N C 0.785 176.198 175.510 -0.162 0.000 0.970 196 N CA 0.387 53.400 53.050 -0.061 0.000 0.938 196 N CB 1.803 40.152 38.487 -0.230 0.000 1.144 196 N HN 0.998 nan 8.380 nan 0.000 0.500 197 G N 1.629 110.353 108.800 -0.127 0.000 2.176 197 G HA2 -0.247 3.607 3.960 -0.178 0.000 0.253 197 G HA3 -0.247 3.607 3.960 -0.178 0.000 0.253 197 G C 0.059 174.791 174.900 -0.281 0.000 0.979 197 G CA 0.459 45.416 45.100 -0.239 0.000 0.641 197 G HN 0.631 nan 8.290 nan 0.000 0.530 198 I N -1.152 119.326 120.570 -0.153 0.000 2.828 198 I HA 0.781 4.844 4.170 -0.178 0.000 0.302 198 I C 0.438 176.563 176.117 0.014 0.000 1.101 198 I CA -0.720 60.398 61.300 -0.303 0.000 1.031 198 I CB 1.921 39.558 38.000 -0.606 0.000 1.231 198 I HN 0.156 nan 8.210 nan 0.000 0.427 199 T N -0.263 114.219 114.554 -0.119 0.000 2.868 199 T HA 0.314 4.557 4.350 -0.178 0.000 0.292 199 T C -0.105 174.340 174.700 -0.424 0.000 1.028 199 T CA -0.586 61.299 62.100 -0.357 0.000 1.059 199 T CB 1.039 69.813 68.868 -0.157 0.000 0.991 199 T HN 0.786 nan 8.240 nan 0.000 0.531 200 D N 0.045 119.955 120.400 -0.817 0.000 2.469 200 D HA 0.046 4.579 4.640 -0.178 0.000 0.278 200 D C 1.026 177.223 176.300 -0.172 0.000 1.231 200 D CA -1.047 52.499 54.000 -0.757 0.000 1.075 200 D CB -0.056 40.254 40.800 -0.816 0.000 1.121 200 D HN 0.674 nan 8.370 nan 0.000 0.571 201 W N -0.133 121.086 121.300 -0.135 0.000 2.332 201 W HA -0.206 4.346 4.660 -0.179 0.000 0.321 201 W C 2.241 178.643 176.519 -0.195 0.000 1.219 201 W CA 2.404 59.670 57.345 -0.131 0.000 1.277 201 W CB -0.559 28.768 29.460 -0.222 0.000 1.161 201 W HN 0.161 nan 8.180 nan 0.000 0.476 202 V N -0.174 119.784 119.914 0.073 0.000 2.515 202 V HA -0.286 3.727 4.120 -0.178 0.000 0.250 202 V C 1.885 177.784 176.094 -0.325 0.000 1.058 202 V CA 1.963 64.194 62.300 -0.115 0.000 1.064 202 V CB -0.749 31.012 31.823 -0.103 0.000 0.675 202 V HN 0.304 nan 8.190 nan 0.000 0.461 203 Y N 0.615 120.714 120.300 -0.335 0.000 2.242 203 Y HA -0.184 4.260 4.550 -0.177 0.000 0.291 203 Y C 2.588 178.354 175.900 -0.224 0.000 1.137 203 Y CA 2.140 60.039 58.100 -0.336 0.000 1.181 203 Y CB -0.068 38.081 38.460 -0.519 0.000 0.989 203 Y HN 0.381 nan 8.280 nan 0.000 0.527 204 E N 0.230 120.372 120.200 -0.097 0.000 2.077 204 E HA -0.286 3.957 4.350 -0.178 0.000 0.193 204 E C 1.919 178.451 176.600 -0.113 0.000 0.989 204 E CA 1.607 57.977 56.400 -0.049 0.000 0.800 204 E CB 0.041 29.713 29.700 -0.047 0.000 0.746 204 E HN 0.426 nan 8.360 nan 0.000 0.452 205 E N -0.124 119.825 120.200 -0.417 0.000 2.140 205 E HA -0.083 4.160 4.350 -0.178 0.000 0.191 205 E C 1.447 177.907 176.600 -0.234 0.000 0.973 205 E CA 1.022 57.161 56.400 -0.434 0.000 0.829 205 E CB 0.320 29.392 29.700 -1.046 0.000 0.781 205 E HN 0.169 nan 8.360 nan 0.000 0.466 206 E N -0.781 119.257 120.200 -0.271 0.000 2.490 206 E HA 0.130 4.373 4.350 -0.178 0.000 0.209 206 E C 1.392 177.846 176.600 -0.243 0.000 0.971 206 E CA 0.293 56.583 56.400 -0.184 0.000 0.988 206 E CB 1.294 30.885 29.700 -0.182 0.000 1.029 206 E HN 0.174 nan 8.360 nan 0.000 0.496 207 V N -0.709 119.003 119.914 -0.336 0.000 2.870 207 V HA 0.111 4.124 4.120 -0.178 0.000 0.232 207 V C 1.471 177.324 176.094 -0.401 0.000 1.161 207 V CA 0.561 62.569 62.300 -0.487 0.000 1.204 207 V CB -0.254 31.082 31.823 -0.812 0.000 1.003 207 V HN 0.042 nan 8.190 nan 0.000 0.499 208 F N 0.353 120.308 119.950 0.008 0.000 2.746 208 F HA 0.238 4.659 4.527 -0.178 0.000 0.297 208 F C 1.533 177.294 175.800 -0.065 0.000 1.113 208 F CA 0.505 58.524 58.000 0.031 0.000 1.367 208 F CB 0.212 39.269 39.000 0.095 0.000 1.111 208 F HN 0.064 nan 8.300 nan 0.000 0.590 209 S N 0.761 116.477 115.700 0.028 0.000 3.614 209 S HA -0.058 4.306 4.470 -0.178 0.000 0.360 209 S C -0.074 174.101 174.600 -0.708 0.000 1.023 209 S CA 0.338 58.447 58.200 -0.153 0.000 1.114 209 S CB -1.579 61.595 63.200 -0.043 0.000 0.907 209 S HN 0.618 nan 8.310 nan 0.000 0.470 210 A N -0.781 121.792 122.820 -0.411 0.000 2.599 210 A HA 0.652 4.865 4.320 -0.178 0.000 0.294 210 A C -0.389 177.142 177.584 -0.088 0.000 1.055 210 A CA -0.352 51.475 52.037 -0.351 0.000 0.683 210 A CB 0.338 19.188 19.000 -0.250 0.000 1.278 210 A HN 0.361 nan 8.150 nan 0.000 0.412 211 Y N 1.441 121.560 120.300 -0.302 0.000 2.314 211 Y HA 0.132 4.576 4.550 -0.177 0.000 0.294 211 Y C 1.621 177.209 175.900 -0.520 0.000 1.119 211 Y CA 1.105 59.025 58.100 -0.300 0.000 1.179 211 Y CB 0.268 38.577 38.460 -0.251 0.000 1.025 211 Y HN 0.749 nan 8.280 nan 0.000 0.541 212 S N 0.819 115.945 115.700 -0.957 0.000 2.537 212 S HA 0.264 4.628 4.470 -0.178 0.000 0.286 212 S C 0.178 174.235 174.600 -0.906 0.000 1.299 212 S CA 0.239 57.678 58.200 -1.268 0.000 1.067 212 S CB 0.866 63.089 63.200 -1.630 0.000 0.864 212 S HN 0.430 nan 8.310 nan 0.000 0.494 213 A N 5.852 128.149 122.820 -0.873 0.000 2.795 213 A HA 0.489 4.703 4.320 -0.178 0.000 0.282 213 A C -0.404 176.425 177.584 -1.259 0.000 0.964 213 A CA -0.509 50.903 52.037 -1.042 0.000 1.045 213 A CB 0.027 18.855 19.000 -0.286 0.000 1.174 213 A HN 0.733 nan 8.150 nan 0.000 0.493 214 L N 0.517 120.997 121.223 -1.238 0.000 2.346 214 L HA 0.594 4.828 4.340 -0.178 0.000 0.276 214 L C -1.009 175.381 176.870 -0.799 0.000 1.006 214 L CA -0.595 53.786 54.840 -0.766 0.000 0.817 214 L CB 1.710 43.530 42.059 -0.399 0.000 1.272 214 L HN 0.437 nan 8.230 nan 0.000 0.421 215 W N 2.259 123.578 121.300 0.032 0.000 2.687 215 W HA 0.242 4.795 4.660 -0.178 0.000 0.328 215 W C -1.163 175.568 176.519 0.353 0.000 1.012 215 W CA -1.053 56.437 57.345 0.242 0.000 1.262 215 W CB 1.287 30.936 29.460 0.315 0.000 1.331 215 W HN 0.482 nan 8.180 nan 0.000 0.433 216 W N 2.319 123.851 121.300 0.388 0.000 2.218 216 W HA 0.245 4.798 4.660 -0.178 0.000 0.326 216 W C 1.225 177.572 176.519 -0.288 0.000 1.276 216 W CA 0.243 57.669 57.345 0.134 0.000 1.210 216 W CB 0.749 30.246 29.460 0.062 0.000 1.143 216 W HN 0.176 nan 8.180 nan 0.000 0.563 217 S N 2.481 117.866 115.700 -0.525 0.000 2.579 217 S HA 0.129 4.493 4.470 -0.178 0.000 0.275 217 S C -1.775 172.554 174.600 -0.453 0.000 1.345 217 S CA -1.007 56.354 58.200 -1.399 0.000 1.031 217 S CB 1.011 63.497 63.200 -1.190 0.000 0.892 217 S HN 0.289 nan 8.310 nan 0.000 0.529 218 P HA -0.157 nan 4.420 nan 0.000 0.217 218 P C 0.770 178.035 177.300 -0.059 0.000 1.148 218 P CA 1.562 64.620 63.100 -0.070 0.000 0.834 218 P CB -0.204 31.502 31.700 0.009 0.000 0.783 219 N N -2.027 116.620 118.700 -0.088 0.000 2.214 219 N HA 0.156 4.789 4.740 -0.178 0.000 0.214 219 N C 0.935 176.375 175.510 -0.116 0.000 1.132 219 N CA 0.258 53.257 53.050 -0.085 0.000 0.856 219 N CB -0.820 37.630 38.487 -0.063 0.000 1.020 219 N HN 0.101 nan 8.380 nan 0.000 0.509 220 G N -0.733 108.010 108.800 -0.095 0.000 2.160 220 G HA2 -0.325 3.528 3.960 -0.178 0.000 0.251 220 G HA3 -0.325 3.528 3.960 -0.178 0.000 0.251 220 G C 0.755 175.690 174.900 0.059 0.000 1.008 220 G CA 0.843 45.927 45.100 -0.026 0.000 0.724 220 G HN 0.390 nan 8.290 nan 0.000 0.514 221 T N -0.349 114.148 114.554 -0.095 0.000 2.809 221 T HA 0.259 4.502 4.350 -0.178 0.000 0.260 221 T C 0.842 175.361 174.700 -0.302 0.000 1.039 221 T CA 1.130 63.050 62.100 -0.301 0.000 1.141 221 T CB -0.012 68.499 68.868 -0.595 0.000 0.869 221 T HN 0.290 nan 8.240 nan 0.000 0.437 222 F N 0.685 120.666 119.950 0.052 0.000 2.425 222 F HA 0.610 5.030 4.527 -0.178 0.000 0.331 222 F C -0.226 175.634 175.800 0.100 0.000 1.085 222 F CA -1.653 56.418 58.000 0.118 0.000 1.028 222 F CB 0.978 40.138 39.000 0.267 0.000 1.177 222 F HN -0.099 nan 8.300 nan 0.000 0.487 223 L N 3.101 124.448 121.223 0.207 0.000 2.318 223 L HA 0.741 4.974 4.340 -0.178 0.000 0.277 223 L C -0.399 176.549 176.870 0.130 0.000 1.008 223 L CA -0.632 54.157 54.840 -0.086 0.000 0.846 223 L CB 0.356 42.115 42.059 -0.500 0.000 1.220 223 L HN 0.673 nan 8.230 nan 0.000 0.423 224 A N 5.068 128.049 122.820 0.269 0.000 2.327 224 A HA 0.687 4.901 4.320 -0.178 0.000 0.283 224 A C -1.260 176.388 177.584 0.106 0.000 1.127 224 A CA -0.211 51.870 52.037 0.073 0.000 0.810 224 A CB 0.300 19.442 19.000 0.236 0.000 1.066 224 A HN 0.825 nan 8.150 nan 0.000 0.492 225 Y N -1.180 118.873 120.300 -0.411 0.000 2.597 225 Y HA 0.753 5.196 4.550 -0.178 0.000 0.340 225 Y C -0.278 175.420 175.900 -0.337 0.000 1.097 225 Y CA -0.965 56.998 58.100 -0.228 0.000 1.037 225 Y CB 0.894 39.203 38.460 -0.252 0.000 1.305 225 Y HN 0.878 nan 8.280 nan 0.000 0.463 226 A N 2.534 125.457 122.820 0.172 0.000 2.306 226 A HA 0.663 4.876 4.320 -0.178 0.000 0.330 226 A C -1.047 176.468 177.584 -0.116 0.000 1.146 226 A CA -0.798 51.215 52.037 -0.040 0.000 0.827 226 A CB 1.548 20.486 19.000 -0.102 0.000 1.178 226 A HN 0.819 nan 8.150 nan 0.000 0.490 227 Q N 1.306 120.960 119.800 -0.243 0.000 2.292 227 Q HA 0.572 4.805 4.340 -0.178 0.000 0.270 227 Q C -2.048 173.779 176.000 -0.288 0.000 1.024 227 Q CA -0.342 55.407 55.803 -0.089 0.000 0.768 227 Q CB 1.067 29.967 28.738 0.269 0.000 1.250 227 Q HN 0.598 nan 8.270 nan 0.000 0.447 228 F N 2.107 122.165 119.950 0.180 0.000 2.458 228 F HA 0.459 4.880 4.527 -0.177 0.000 0.330 228 F C 0.512 176.467 175.800 0.258 0.000 1.082 228 F CA -0.880 57.209 58.000 0.148 0.000 0.995 228 F CB 1.286 40.282 39.000 -0.007 0.000 1.170 228 F HN 0.440 nan 8.300 nan 0.000 0.478 229 N N 1.373 120.310 118.700 0.394 0.000 2.483 229 N HA 0.241 4.875 4.740 -0.178 0.000 0.267 229 N C -0.974 174.715 175.510 0.299 0.000 0.998 229 N CA -0.342 52.893 53.050 0.307 0.000 0.918 229 N CB 1.289 39.903 38.487 0.213 0.000 1.215 229 N HN 0.594 nan 8.380 nan 0.000 0.500 230 D N 0.805 121.395 120.400 0.318 0.000 2.398 230 D HA 0.105 4.639 4.640 -0.178 0.000 0.210 230 D C 1.184 177.601 176.300 0.196 0.000 1.094 230 D CA 0.194 54.360 54.000 0.278 0.000 0.839 230 D CB 0.648 41.673 40.800 0.375 0.000 0.963 230 D HN 0.494 nan 8.370 nan 0.000 0.506 231 T N 0.592 115.243 114.554 0.162 0.000 2.635 231 T HA -0.286 3.957 4.350 -0.178 0.000 0.265 231 T C 1.423 176.183 174.700 0.100 0.000 1.058 231 T CA 1.516 63.684 62.100 0.114 0.000 1.162 231 T CB -0.183 68.741 68.868 0.094 0.000 0.859 231 T HN 0.330 nan 8.240 nan 0.000 0.449 232 E N 0.204 120.464 120.200 0.101 0.000 2.474 232 E HA 0.160 4.404 4.350 -0.178 0.000 0.195 232 E C -0.263 176.391 176.600 0.089 0.000 1.039 232 E CA -0.239 56.211 56.400 0.083 0.000 0.881 232 E CB 0.477 30.220 29.700 0.071 0.000 0.970 232 E HN 0.246 nan 8.360 nan 0.000 0.486 233 V N 3.763 123.745 119.914 0.113 0.000 2.508 233 V HA 0.091 4.105 4.120 -0.178 0.000 0.281 233 V C -2.056 174.102 176.094 0.106 0.000 1.041 233 V CA -1.512 60.858 62.300 0.117 0.000 1.016 233 V CB 0.259 32.169 31.823 0.145 0.000 0.984 233 V HN 0.022 nan 8.190 nan 0.000 0.478 234 P HA 0.254 nan 4.420 nan 0.000 0.269 234 P C -0.687 176.660 177.300 0.079 0.000 1.215 234 P CA -0.251 62.894 63.100 0.075 0.000 0.780 234 P CB 0.498 32.238 31.700 0.067 0.000 0.898 235 L N 2.185 123.436 121.223 0.046 0.000 2.307 235 L HA 0.444 4.677 4.340 -0.178 0.000 0.282 235 L C 0.491 177.337 176.870 -0.040 0.000 1.051 235 L CA -0.877 53.978 54.840 0.025 0.000 0.804 235 L CB 0.775 42.844 42.059 0.017 0.000 1.197 235 L HN 0.294 nan 8.230 nan 0.000 0.431 236 I N 2.146 122.649 120.570 -0.111 0.000 2.428 236 I HA 0.244 4.308 4.170 -0.178 0.000 0.289 236 I C -0.308 175.716 176.117 -0.155 0.000 1.019 236 I CA 0.371 61.512 61.300 -0.266 0.000 1.351 236 I CB 0.798 38.364 38.000 -0.723 0.000 1.412 236 I HN 0.584 nan 8.210 nan 0.000 0.513 237 E N 7.043 127.167 120.200 -0.127 0.000 2.222 237 E HA 0.520 4.764 4.350 -0.178 0.000 0.267 237 E C -1.808 174.788 176.600 -0.007 0.000 0.884 237 E CA -0.631 55.707 56.400 -0.103 0.000 0.764 237 E CB 2.183 31.825 29.700 -0.097 0.000 1.169 237 E HN 0.573 nan 8.360 nan 0.000 0.413 238 Y N -1.981 118.239 120.300 -0.132 0.000 2.581 238 Y HA 0.489 4.933 4.550 -0.176 0.000 0.337 238 Y C -0.834 174.994 175.900 -0.120 0.000 1.108 238 Y CA -1.264 56.761 58.100 -0.125 0.000 1.033 238 Y CB 0.807 39.200 38.460 -0.111 0.000 1.318 238 Y HN 0.209 nan 8.280 nan 0.000 0.459 239 S N 2.355 118.015 115.700 -0.067 0.000 2.548 239 S HA 0.384 4.748 4.470 -0.178 0.000 0.277 239 S C -1.249 173.135 174.600 -0.360 0.000 1.315 239 S CA -0.303 57.696 58.200 -0.335 0.000 1.050 239 S CB 0.228 63.097 63.200 -0.552 0.000 0.918 239 S HN 0.541 nan 8.310 nan 0.000 0.497 240 F N 2.556 122.202 119.950 -0.508 0.000 2.477 240 F HA 0.416 4.836 4.527 -0.178 0.000 0.335 240 F C -0.090 175.479 175.800 -0.386 0.000 1.130 240 F CA -0.821 56.972 58.000 -0.344 0.000 0.948 240 F CB 0.798 39.717 39.000 -0.135 0.000 1.154 240 F HN 0.663 nan 8.300 nan 0.000 0.439 241 Y N 2.804 122.866 120.300 -0.397 0.000 2.397 241 Y HA 0.094 4.537 4.550 -0.178 0.000 0.292 241 Y C 1.685 177.482 175.900 -0.172 0.000 1.115 241 Y CA 1.098 59.064 58.100 -0.224 0.000 1.208 241 Y CB -0.404 37.923 38.460 -0.222 0.000 1.046 241 Y HN 0.738 nan 8.280 nan 0.000 0.552 242 S N -0.021 115.533 115.700 -0.243 0.000 3.633 242 S HA -0.313 4.051 4.470 -0.178 0.000 0.637 242 S C -0.219 174.407 174.600 0.044 0.000 2.289 242 S CA 0.186 58.407 58.200 0.035 0.000 2.476 242 S CB -1.460 61.883 63.200 0.238 0.000 0.330 242 S HN 0.594 nan 8.310 nan 0.000 1.787 243 D N 1.223 121.678 120.400 0.092 0.000 2.423 243 D HA 0.242 4.775 4.640 -0.178 0.000 0.238 243 D C 1.633 177.960 176.300 0.046 0.000 1.142 243 D CA 0.704 54.743 54.000 0.065 0.000 0.884 243 D CB 0.518 41.362 40.800 0.073 0.000 1.199 243 D HN 0.616 nan 8.370 nan 0.000 0.438 244 E N 0.984 121.201 120.200 0.027 0.000 2.331 244 E HA -0.233 4.010 4.350 -0.178 0.000 0.199 244 E C 1.191 177.800 176.600 0.015 0.000 1.008 244 E CA 1.151 57.558 56.400 0.012 0.000 0.843 244 E CB -0.213 29.486 29.700 -0.001 0.000 0.761 244 E HN 0.393 nan 8.360 nan 0.000 0.507 245 S N 0.394 116.110 115.700 0.026 0.000 2.522 245 S HA -0.046 4.318 4.470 -0.178 0.000 0.227 245 S C 0.886 175.507 174.600 0.035 0.000 0.986 245 S CA -0.235 57.980 58.200 0.026 0.000 0.929 245 S CB -0.231 62.987 63.200 0.031 0.000 0.769 245 S HN 0.272 nan 8.310 nan 0.000 0.529 246 L N 2.701 123.953 121.223 0.049 0.000 2.456 246 L HA 0.270 4.503 4.340 -0.178 0.000 0.277 246 L C 1.394 178.289 176.870 0.042 0.000 1.124 246 L CA 0.247 55.127 54.840 0.066 0.000 0.880 246 L CB 0.420 42.534 42.059 0.092 0.000 1.192 246 L HN 0.291 nan 8.230 nan 0.000 0.463 247 Q N 3.846 123.671 119.800 0.042 0.000 2.123 247 Q HA -0.070 4.164 4.340 -0.178 0.000 0.199 247 Q C -0.520 175.374 176.000 -0.177 0.000 0.966 247 Q CA 1.209 56.976 55.803 -0.061 0.000 0.845 247 Q CB 0.183 28.899 28.738 -0.035 0.000 0.907 247 Q HN 0.668 nan 8.270 nan 0.000 0.439 248 Y N 0.687 121.002 120.300 0.025 0.000 2.341 248 Y HA 0.377 4.820 4.550 -0.178 0.000 0.338 248 Y C -2.035 173.879 175.900 0.023 0.000 0.965 248 Y CA -2.885 55.227 58.100 0.020 0.000 1.108 248 Y CB 1.386 39.850 38.460 0.007 0.000 1.180 248 Y HN 0.150 nan 8.280 nan 0.000 0.458 249 P HA 0.012 nan 4.420 nan 0.000 0.268 249 P C -0.783 176.536 177.300 0.032 0.000 1.208 249 P CA -0.360 62.775 63.100 0.058 0.000 0.777 249 P CB 0.725 32.427 31.700 0.003 0.000 0.875 250 K N 0.778 121.172 120.400 -0.011 0.000 2.130 250 K HA 0.347 4.561 4.320 -0.178 0.000 0.268 250 K C -0.610 175.935 176.600 -0.091 0.000 0.983 250 K CA -0.353 55.927 56.287 -0.011 0.000 0.893 250 K CB 0.561 33.093 32.500 0.054 0.000 1.066 250 K HN 0.332 nan 8.250 nan 0.000 0.450 251 T N 3.148 117.639 114.554 -0.106 0.000 2.738 251 T HA 0.198 4.442 4.350 -0.178 0.000 0.298 251 T C -0.403 174.168 174.700 -0.216 0.000 0.962 251 T CA -0.603 61.399 62.100 -0.164 0.000 0.972 251 T CB 0.741 69.537 68.868 -0.121 0.000 0.928 251 T HN 0.231 nan 8.240 nan 0.000 0.474 252 V N 6.023 125.707 119.914 -0.383 0.000 2.583 252 V HA 0.471 4.485 4.120 -0.178 0.000 0.287 252 V C 0.524 176.387 176.094 -0.384 0.000 1.051 252 V CA -0.522 61.514 62.300 -0.441 0.000 1.010 252 V CB 0.615 31.994 31.823 -0.738 0.000 0.988 252 V HN 0.804 nan 8.190 nan 0.000 0.478 253 R N 3.242 123.640 120.500 -0.169 0.000 2.621 253 R HA 0.879 5.112 4.340 -0.178 0.000 0.284 253 R C -2.075 174.259 176.300 0.056 0.000 0.998 253 R CA -0.776 55.278 56.100 -0.076 0.000 0.895 253 R CB 1.981 32.248 30.300 -0.056 0.000 1.195 253 R HN 0.354 nan 8.270 nan 0.000 0.450 254 V N 0.976 120.936 119.914 0.076 0.000 2.733 254 V HA 0.374 4.388 4.120 -0.178 0.000 0.306 254 V C -2.585 173.592 176.094 0.138 0.000 1.084 254 V CA -2.466 59.941 62.300 0.178 0.000 0.905 254 V CB 2.143 34.077 31.823 0.185 0.000 1.010 254 V HN 0.693 nan 8.190 nan 0.000 0.424 255 P HA 0.135 nan 4.420 nan 0.000 0.261 255 P C -1.281 176.132 177.300 0.187 0.000 1.203 255 P CA 0.595 63.809 63.100 0.191 0.000 0.767 255 P CB -0.262 31.588 31.700 0.250 0.000 0.785 256 Y N 6.366 126.653 120.300 -0.023 0.000 2.315 256 Y HA 0.392 4.835 4.550 -0.179 0.000 0.324 256 Y C -2.610 173.266 175.900 -0.040 0.000 1.062 256 Y CA -2.815 55.219 58.100 -0.109 0.000 1.159 256 Y CB 2.096 40.373 38.460 -0.305 0.000 1.145 256 Y HN 0.290 nan 8.280 nan 0.000 0.442 257 P HA 0.234 nan 4.420 nan 0.000 0.291 257 P C -1.149 176.202 177.300 0.086 0.000 1.340 257 P CA -0.210 62.928 63.100 0.063 0.000 0.799 257 P CB 1.329 33.045 31.700 0.027 0.000 0.917 258 K N 2.015 122.548 120.400 0.223 0.000 2.102 258 K HA 0.503 4.717 4.320 -0.178 0.000 0.244 258 K C 0.579 177.274 176.600 0.159 0.000 1.021 258 K CA -0.718 55.715 56.287 0.243 0.000 0.913 258 K CB 0.530 33.188 32.500 0.264 0.000 1.062 258 K HN 0.451 nan 8.250 nan 0.000 0.485 259 A N 0.798 123.734 122.820 0.193 0.000 2.591 259 A HA 0.227 4.440 4.320 -0.178 0.000 0.244 259 A C 1.239 178.850 177.584 0.044 0.000 1.031 259 A CA 1.069 53.201 52.037 0.158 0.000 0.767 259 A CB -1.238 17.924 19.000 0.270 0.000 0.942 259 A HN 0.921 nan 8.150 nan 0.000 0.514 260 G N 0.873 109.692 108.800 0.031 0.000 2.184 260 G HA2 0.095 3.949 3.960 -0.178 0.000 0.264 260 G HA3 0.095 3.949 3.960 -0.178 0.000 0.264 260 G C 0.663 175.572 174.900 0.014 0.000 0.975 260 G CA 0.895 45.990 45.100 -0.008 0.000 0.642 260 G HN 2.223 nan 8.290 nan 0.000 0.536 261 A N -0.506 122.340 122.820 0.043 0.000 2.246 261 A HA 0.745 4.959 4.320 -0.178 0.000 0.291 261 A C 0.786 178.402 177.584 0.054 0.000 1.103 261 A CA 0.230 52.298 52.037 0.052 0.000 0.844 261 A CB 0.840 19.886 19.000 0.077 0.000 1.136 261 A HN 1.127 nan 8.150 nan 0.000 0.500 262 V N 2.837 122.784 119.914 0.056 0.000 2.425 262 V HA -0.002 4.011 4.120 -0.178 0.000 0.276 262 V C 0.330 176.471 176.094 0.079 0.000 1.017 262 V CA -0.090 62.245 62.300 0.059 0.000 1.062 262 V CB -0.765 31.093 31.823 0.058 0.000 0.997 262 V HN 0.776 nan 8.190 nan 0.000 0.476 263 N N 7.127 125.874 118.700 0.078 0.000 2.424 263 N HA 0.356 4.990 4.740 -0.178 0.000 0.257 263 N C -2.238 173.360 175.510 0.146 0.000 1.250 263 N CA -1.380 51.739 53.050 0.116 0.000 0.946 263 N CB 0.563 39.119 38.487 0.116 0.000 1.175 263 N HN 0.389 nan 8.380 nan 0.000 0.477 264 P HA 0.085 nan 4.420 nan 0.000 0.272 264 P C -0.500 176.963 177.300 0.273 0.000 1.223 264 P CA -0.177 63.085 63.100 0.269 0.000 0.784 264 P CB 0.336 32.246 31.700 0.350 0.000 0.923 265 T N -1.494 113.202 114.554 0.236 0.000 2.943 265 T HA 0.560 4.803 4.350 -0.178 0.000 0.284 265 T C -0.354 174.487 174.700 0.234 0.000 1.015 265 T CA -0.860 61.344 62.100 0.173 0.000 1.042 265 T CB 1.475 70.410 68.868 0.112 0.000 1.055 265 T HN 0.318 nan 8.240 nan 0.000 0.500 266 V N 1.280 121.306 119.914 0.186 0.000 2.686 266 V HA 0.663 4.676 4.120 -0.178 0.000 0.306 266 V C -1.261 174.932 176.094 0.165 0.000 1.065 266 V CA -0.769 61.596 62.300 0.108 0.000 0.894 266 V CB 1.827 33.729 31.823 0.132 0.000 1.004 266 V HN 1.037 nan 8.190 nan 0.000 0.424 267 K N 4.959 125.390 120.400 0.052 0.000 2.281 267 K HA 0.642 4.856 4.320 -0.178 0.000 0.242 267 K C -1.759 174.788 176.600 -0.089 0.000 0.971 267 K CA -0.589 55.701 56.287 0.004 0.000 0.834 267 K CB 2.739 35.214 32.500 -0.042 0.000 1.181 267 K HN 0.567 nan 8.250 nan 0.000 0.435 268 F N 1.685 121.339 119.950 -0.494 0.000 2.556 268 F HA 0.539 4.959 4.527 -0.178 0.000 0.314 268 F C -1.525 173.732 175.800 -0.906 0.000 1.106 268 F CA -0.658 57.036 58.000 -0.509 0.000 0.911 268 F CB 0.964 39.796 39.000 -0.281 0.000 1.190 268 F HN 0.381 nan 8.300 nan 0.000 0.448 269 F N 3.646 122.921 119.950 -1.124 0.000 2.620 269 F HA 0.799 5.219 4.527 -0.178 0.000 0.320 269 F C -0.989 174.207 175.800 -1.006 0.000 1.069 269 F CA -1.231 56.207 58.000 -0.935 0.000 0.953 269 F CB 2.109 40.465 39.000 -1.073 0.000 1.322 269 F HN 0.126 nan 8.300 nan 0.000 0.479 270 V N 2.152 121.880 119.914 -0.309 0.000 2.668 270 V HA 0.537 4.551 4.120 -0.178 0.000 0.304 270 V C -1.250 174.935 176.094 0.152 0.000 1.071 270 V CA -0.808 61.387 62.300 -0.174 0.000 0.894 270 V CB 1.867 33.413 31.823 -0.462 0.000 1.008 270 V HN 0.619 nan 8.190 nan 0.000 0.425 271 V N 4.505 124.563 119.914 0.239 0.000 2.513 271 V HA 0.580 4.594 4.120 -0.178 0.000 0.299 271 V C -0.175 176.148 176.094 0.381 0.000 1.035 271 V CA -0.523 61.948 62.300 0.285 0.000 0.889 271 V CB 1.955 33.887 31.823 0.182 0.000 0.988 271 V HN 0.937 nan 8.190 nan 0.000 0.440 272 N N 3.959 122.886 118.700 0.379 0.000 2.401 272 N HA 0.095 4.729 4.740 -0.178 0.000 0.255 272 N C 1.103 176.632 175.510 0.032 0.000 1.110 272 N CA 0.608 53.777 53.050 0.198 0.000 0.949 272 N CB 1.619 40.211 38.487 0.175 0.000 1.110 272 N HN 0.914 nan 8.380 nan 0.000 0.490 273 T N -0.219 114.329 114.554 -0.011 0.000 3.118 273 T HA 0.015 4.258 4.350 -0.178 0.000 0.260 273 T C 0.609 175.265 174.700 -0.074 0.000 1.139 273 T CA 0.577 62.669 62.100 -0.013 0.000 1.085 273 T CB 0.186 69.129 68.868 0.124 0.000 0.934 273 T HN 0.294 nan 8.240 nan 0.000 0.518 274 D N 2.018 122.356 120.400 -0.103 0.000 2.271 274 D HA 0.031 4.565 4.640 -0.178 0.000 0.206 274 D C 1.829 178.076 176.300 -0.088 0.000 0.967 274 D CA 0.962 54.901 54.000 -0.101 0.000 0.867 274 D CB -0.022 40.705 40.800 -0.122 0.000 0.960 274 D HN 0.635 nan 8.370 nan 0.000 0.509 275 S N 0.149 115.806 115.700 -0.072 0.000 2.618 275 S HA 0.177 4.540 4.470 -0.178 0.000 0.242 275 S C 0.524 175.078 174.600 -0.078 0.000 0.972 275 S CA -0.553 57.620 58.200 -0.044 0.000 1.004 275 S CB -0.095 63.112 63.200 0.011 0.000 0.778 275 S HN -0.106 nan 8.310 nan 0.000 0.459 276 L N 2.281 123.395 121.223 -0.182 0.000 2.461 276 L HA 0.551 4.784 4.340 -0.178 0.000 0.272 276 L C 0.460 177.156 176.870 -0.289 0.000 1.197 276 L CA 0.554 55.189 54.840 -0.341 0.000 0.836 276 L CB 1.183 42.792 42.059 -0.749 0.000 1.105 276 L HN 0.389 nan 8.230 nan 0.000 0.477 277 S N -0.472 115.131 115.700 -0.162 0.000 2.546 277 S HA 0.444 4.808 4.470 -0.178 0.000 0.274 277 S C 0.203 174.977 174.600 0.291 0.000 1.121 277 S CA -0.098 58.140 58.200 0.064 0.000 0.887 277 S CB 1.447 64.682 63.200 0.058 0.000 1.094 277 S HN 0.629 nan 8.310 nan 0.000 0.474 278 S N 2.272 118.185 115.700 0.355 0.000 2.660 278 S HA 0.214 4.577 4.470 -0.178 0.000 0.227 278 S C 0.686 175.383 174.600 0.161 0.000 0.948 278 S CA -0.087 58.285 58.200 0.287 0.000 0.948 278 S CB 0.062 63.377 63.200 0.190 0.000 0.779 278 S HN 0.497 nan 8.310 nan 0.000 0.487 279 V N 0.964 120.959 119.914 0.135 0.000 3.484 279 V HA 0.245 4.258 4.120 -0.178 0.000 0.252 279 V C 0.842 176.979 176.094 0.072 0.000 1.282 279 V CA 0.942 63.294 62.300 0.087 0.000 1.104 279 V CB 0.286 32.149 31.823 0.067 0.000 0.868 279 V HN 0.766 nan 8.190 nan 0.000 0.457 280 T N -1.400 113.204 114.554 0.085 0.000 2.900 280 T HA 0.485 4.728 4.350 -0.178 0.000 0.295 280 T C -0.555 174.200 174.700 0.093 0.000 1.044 280 T CA -0.702 61.435 62.100 0.062 0.000 0.995 280 T CB 1.834 70.728 68.868 0.043 0.000 1.072 280 T HN -0.000 nan 8.240 nan 0.000 0.473 281 N N 1.338 120.077 118.700 0.065 0.000 2.407 281 N HA 0.354 4.987 4.740 -0.178 0.000 0.250 281 N C 0.322 175.901 175.510 0.115 0.000 1.236 281 N CA -0.014 53.109 53.050 0.121 0.000 0.879 281 N CB 0.408 38.893 38.487 -0.003 0.000 1.088 281 N HN 1.008 nan 8.380 nan 0.000 0.450 282 A N 1.450 124.360 122.820 0.150 0.000 2.520 282 A HA 0.165 4.378 4.320 -0.178 0.000 0.245 282 A C 0.688 178.323 177.584 0.085 0.000 1.072 282 A CA -0.032 52.058 52.037 0.087 0.000 0.761 282 A CB -0.061 18.972 19.000 0.054 0.000 1.004 282 A HN 0.548 nan 8.150 nan 0.000 0.499 283 T N 2.205 116.809 114.554 0.083 0.000 2.743 283 T HA 0.484 4.728 4.350 -0.178 0.000 0.293 283 T C -0.071 174.709 174.700 0.133 0.000 0.945 283 T CA -0.353 61.807 62.100 0.099 0.000 1.030 283 T CB -0.215 68.712 68.868 0.099 0.000 0.912 283 T HN 0.565 nan 8.240 nan 0.000 0.483 284 S N 6.140 121.919 115.700 0.131 0.000 2.437 284 S HA 0.509 4.873 4.470 -0.178 0.000 0.305 284 S C -0.141 174.612 174.600 0.254 0.000 1.109 284 S CA -0.929 57.375 58.200 0.174 0.000 1.099 284 S CB 0.641 63.889 63.200 0.080 0.000 1.004 284 S HN 0.661 nan 8.310 nan 0.000 0.475 285 I N 3.262 123.993 120.570 0.268 0.000 2.301 285 I HA 0.220 4.283 4.170 -0.178 0.000 0.292 285 I C 0.683 176.904 176.117 0.174 0.000 1.046 285 I CA -0.218 61.240 61.300 0.264 0.000 1.282 285 I CB 0.556 38.776 38.000 0.366 0.000 1.409 285 I HN 0.739 nan 8.210 nan 0.000 0.484 286 Q N 6.202 126.083 119.800 0.134 0.000 2.337 286 Q HA 0.336 4.569 4.340 -0.178 0.000 0.270 286 Q C -0.970 174.951 176.000 -0.131 0.000 1.002 286 Q CA -0.008 55.667 55.803 -0.214 0.000 0.888 286 Q CB 0.951 29.551 28.738 -0.229 0.000 1.222 286 Q HN 0.551 nan 8.270 nan 0.000 0.400 287 I N 4.149 124.614 120.570 -0.176 0.000 2.355 287 I HA 0.208 4.272 4.170 -0.178 0.000 0.288 287 I C 0.182 176.253 176.117 -0.078 0.000 0.999 287 I CA -0.695 60.571 61.300 -0.056 0.000 1.163 287 I CB 1.666 39.667 38.000 0.001 0.000 1.316 287 I HN 0.721 nan 8.210 nan 0.000 0.454 288 T N 3.026 117.507 114.554 -0.121 0.000 2.882 288 T HA 0.636 4.879 4.350 -0.178 0.000 0.287 288 T C 0.303 174.780 174.700 -0.372 0.000 1.014 288 T CA -0.839 61.135 62.100 -0.210 0.000 1.049 288 T CB 1.546 70.302 68.868 -0.187 0.000 1.001 288 T HN 0.584 nan 8.240 nan 0.000 0.525 289 A N 2.836 125.234 122.820 -0.702 0.000 2.351 289 A HA 0.601 4.814 4.320 -0.178 0.000 0.257 289 A C -1.976 175.138 177.584 -0.784 0.000 1.087 289 A CA -1.686 49.561 52.037 -1.315 0.000 0.798 289 A CB -0.654 17.204 19.000 -1.903 0.000 1.033 289 A HN 0.779 nan 8.150 nan 0.000 0.488 290 P HA 0.097 nan 4.420 nan 0.000 0.268 290 P C 0.785 177.878 177.300 -0.345 0.000 1.208 290 P CA 0.631 63.498 63.100 -0.388 0.000 0.777 290 P CB 0.624 32.159 31.700 -0.275 0.000 0.875 291 A N 2.534 125.221 122.820 -0.222 0.000 1.940 291 A HA -0.198 4.016 4.320 -0.178 0.000 0.219 291 A C 2.191 179.675 177.584 -0.166 0.000 1.176 291 A CA 2.297 54.226 52.037 -0.181 0.000 0.631 291 A CB -1.719 17.207 19.000 -0.124 0.000 0.814 291 A HN 0.663 nan 8.150 nan 0.000 0.446 292 S N -1.208 114.415 115.700 -0.129 0.000 2.469 292 S HA -0.095 4.269 4.470 -0.178 0.000 0.238 292 S C 1.732 176.268 174.600 -0.108 0.000 0.998 292 S CA 1.534 59.683 58.200 -0.084 0.000 0.957 292 S CB -0.296 62.929 63.200 0.040 0.000 0.764 292 S HN 0.427 nan 8.310 nan 0.000 0.514 293 M N 0.781 120.250 119.600 -0.218 0.000 2.556 293 M HA 0.354 4.728 4.480 -0.178 0.000 0.264 293 M C 1.972 178.040 176.300 -0.387 0.000 1.163 293 M CA 0.666 55.780 55.300 -0.309 0.000 1.186 293 M CB -1.174 31.103 32.600 -0.538 0.000 1.321 293 M HN 0.300 nan 8.290 nan 0.000 0.485 294 L N 0.108 121.067 121.223 -0.439 0.000 2.549 294 L HA -0.151 4.082 4.340 -0.178 0.000 0.230 294 L C 2.189 178.997 176.870 -0.102 0.000 1.162 294 L CA 0.380 55.061 54.840 -0.265 0.000 0.834 294 L CB -0.639 41.270 42.059 -0.251 0.000 0.947 294 L HN 0.168 nan 8.230 nan 0.000 0.452 295 I N -0.681 119.826 120.570 -0.105 0.000 2.756 295 I HA -0.038 4.025 4.170 -0.178 0.000 0.262 295 I C 1.194 177.291 176.117 -0.034 0.000 1.225 295 I CA 0.725 61.983 61.300 -0.070 0.000 1.472 295 I CB -0.000 37.946 38.000 -0.089 0.000 1.094 295 I HN 0.218 nan 8.210 nan 0.000 0.454 296 G N -1.691 107.110 108.800 0.003 0.000 2.578 296 G HA2 0.173 4.026 3.960 -0.178 0.000 0.302 296 G HA3 0.173 4.026 3.960 -0.178 0.000 0.302 296 G C -1.618 173.327 174.900 0.074 0.000 1.243 296 G CA -0.646 44.465 45.100 0.019 0.000 0.843 296 G HN -0.149 nan 8.290 nan 0.000 0.486 297 D N 1.644 122.042 120.400 -0.003 0.000 2.383 297 D HA 0.413 4.946 4.640 -0.178 0.000 0.252 297 D C 0.329 176.548 176.300 -0.135 0.000 1.166 297 D CA 0.457 54.398 54.000 -0.099 0.000 0.879 297 D CB 0.405 41.119 40.800 -0.143 0.000 1.164 297 D HN 0.512 nan 8.370 nan 0.000 0.462 298 H N -0.091 118.857 119.070 -0.204 0.000 2.941 298 H HA 0.528 4.978 4.556 -0.178 0.000 0.344 298 H C -1.194 174.013 175.328 -0.201 0.000 1.235 298 H CA -0.817 55.120 56.048 -0.184 0.000 1.149 298 H CB 0.569 30.351 29.762 0.032 0.000 1.885 298 H HN 0.234 nan 8.280 nan 0.000 0.558 299 Y N -0.174 120.355 120.300 0.380 0.000 2.545 299 Y HA 0.345 4.789 4.550 -0.177 0.000 0.348 299 Y C -0.360 175.775 175.900 0.392 0.000 1.002 299 Y CA -1.176 57.132 58.100 0.346 0.000 1.039 299 Y CB 1.871 40.383 38.460 0.087 0.000 1.271 299 Y HN 0.459 nan 8.280 nan 0.000 0.467 300 L N 3.114 124.601 121.223 0.440 0.000 2.281 300 L HA 0.354 4.587 4.340 -0.178 0.000 0.285 300 L C 0.475 177.342 176.870 -0.005 0.000 1.074 300 L CA -0.142 54.597 54.840 -0.168 0.000 0.817 300 L CB 0.287 42.163 42.059 -0.304 0.000 1.168 300 L HN 0.988 nan 8.230 nan 0.000 0.434 301 C N 1.293 120.482 119.300 -0.185 0.000 3.392 301 C HA 0.523 4.876 4.460 -0.178 0.000 0.301 301 C C 0.122 175.004 174.990 -0.180 0.000 1.354 301 C CA -0.469 58.409 59.018 -0.233 0.000 1.732 301 C CB -0.545 27.112 27.740 -0.138 0.000 2.269 301 C HN 0.826 nan 8.230 nan 0.000 0.673 302 D N 0.413 120.701 120.400 -0.186 0.000 2.836 302 D HA 0.425 4.958 4.640 -0.178 0.000 0.215 302 D C -1.772 174.271 176.300 -0.428 0.000 1.255 302 D CA 0.160 54.064 54.000 -0.160 0.000 0.822 302 D CB 2.762 43.459 40.800 -0.172 0.000 1.656 302 D HN 0.070 nan 8.370 nan 0.000 0.511 303 V N 2.476 122.074 119.914 -0.527 0.000 2.531 303 V HA 0.630 4.643 4.120 -0.178 0.000 0.301 303 V C -0.291 175.432 176.094 -0.619 0.000 1.034 303 V CA -0.396 61.359 62.300 -0.907 0.000 0.865 303 V CB 1.930 32.685 31.823 -1.779 0.000 0.995 303 V HN 0.635 nan 8.190 nan 0.000 0.424 304 T N 3.321 117.577 114.554 -0.497 0.000 3.109 304 T HA 0.341 4.585 4.350 -0.178 0.000 0.311 304 T C -0.971 173.592 174.700 -0.227 0.000 1.011 304 T CA -0.478 61.493 62.100 -0.214 0.000 1.026 304 T CB 0.852 69.676 68.868 -0.073 0.000 1.047 304 T HN 0.538 nan 8.240 nan 0.000 0.448 305 W N 2.161 123.421 121.300 -0.066 0.000 2.253 305 W HA 0.481 5.035 4.660 -0.178 0.000 0.322 305 W C 1.180 177.607 176.519 -0.154 0.000 1.342 305 W CA -0.395 56.905 57.345 -0.076 0.000 1.218 305 W CB 0.603 30.095 29.460 0.052 0.000 1.205 305 W HN 0.875 nan 8.180 nan 0.000 0.551 306 A N 2.204 124.935 122.820 -0.150 0.000 1.901 306 A HA 0.156 4.369 4.320 -0.178 0.000 0.210 306 A C 1.006 178.572 177.584 -0.031 0.000 1.208 306 A CA 1.653 53.388 52.037 -0.504 0.000 0.644 306 A CB -0.412 17.828 19.000 -1.267 0.000 0.863 306 A HN 0.549 nan 8.150 nan 0.000 0.454 307 T N -5.684 108.946 114.554 0.126 0.000 2.618 307 T HA 0.333 4.576 4.350 -0.178 0.000 0.286 307 T C 0.256 175.105 174.700 0.250 0.000 1.027 307 T CA -0.287 61.916 62.100 0.172 0.000 1.063 307 T CB 0.527 69.478 68.868 0.138 0.000 1.440 307 T HN -0.015 nan 8.240 nan 0.000 0.505 308 Q N 0.369 120.281 119.800 0.187 0.000 2.224 308 Q HA 0.044 4.278 4.340 -0.178 0.000 0.203 308 Q C 1.044 177.280 176.000 0.394 0.000 0.970 308 Q CA 1.476 57.387 55.803 0.179 0.000 0.865 308 Q CB -0.111 28.697 28.738 0.116 0.000 0.922 308 Q HN 0.813 nan 8.270 nan 0.000 0.445 309 E N -0.134 120.309 120.200 0.404 0.000 2.660 309 E HA 0.174 4.417 4.350 -0.178 0.000 0.216 309 E C -0.072 176.826 176.600 0.497 0.000 0.986 309 E CA -0.186 56.479 56.400 0.443 0.000 1.037 309 E CB 1.014 30.878 29.700 0.272 0.000 1.041 309 E HN -0.016 nan 8.360 nan 0.000 0.480 310 R N 1.637 122.435 120.500 0.497 0.000 2.575 310 R HA 0.540 4.773 4.340 -0.178 0.000 0.293 310 R C -1.697 174.666 176.300 0.104 0.000 0.983 310 R CA -0.478 55.794 56.100 0.287 0.000 0.887 310 R CB 1.353 31.693 30.300 0.066 0.000 1.184 310 R HN 0.062 nan 8.270 nan 0.000 0.445 311 I N 3.080 123.531 120.570 -0.198 0.000 2.545 311 I HA 0.426 4.489 4.170 -0.178 0.000 0.292 311 I C -1.068 174.745 176.117 -0.507 0.000 1.040 311 I CA -0.505 60.400 61.300 -0.658 0.000 1.068 311 I CB 2.277 39.422 38.000 -1.426 0.000 1.251 311 I HN 0.851 nan 8.210 nan 0.000 0.424 312 S N 7.279 122.680 115.700 -0.498 0.000 2.454 312 S HA 0.776 5.139 4.470 -0.178 0.000 0.306 312 S C -0.947 173.360 174.600 -0.487 0.000 1.100 312 S CA -0.732 57.252 58.200 -0.361 0.000 1.087 312 S CB 1.671 64.784 63.200 -0.146 0.000 1.019 312 S HN 0.452 nan 8.310 nan 0.000 0.480 313 L N 2.149 123.103 121.223 -0.448 0.000 2.342 313 L HA 0.577 4.811 4.340 -0.178 0.000 0.271 313 L C -0.028 176.601 176.870 -0.401 0.000 1.008 313 L CA -0.326 54.167 54.840 -0.579 0.000 0.818 313 L CB 1.847 43.536 42.059 -0.617 0.000 1.296 313 L HN 0.753 nan 8.230 nan 0.000 0.427 314 Q N 1.299 120.804 119.800 -0.491 0.000 2.310 314 Q HA 0.429 4.662 4.340 -0.178 0.000 0.270 314 Q C -1.768 174.025 176.000 -0.345 0.000 1.025 314 Q CA -0.513 55.118 55.803 -0.288 0.000 0.772 314 Q CB 2.062 30.666 28.738 -0.223 0.000 1.253 314 Q HN 0.472 nan 8.270 nan 0.000 0.450 315 W N 2.582 123.828 121.300 -0.090 0.000 2.639 315 W HA 0.677 5.230 4.660 -0.177 0.000 0.347 315 W C -0.576 175.963 176.519 0.034 0.000 1.067 315 W CA -0.537 56.806 57.345 -0.003 0.000 1.218 315 W CB 1.192 30.630 29.460 -0.037 0.000 1.393 315 W HN 0.322 nan 8.180 nan 0.000 0.557 316 L N 2.530 123.970 121.223 0.361 0.000 2.431 316 L HA 0.537 4.770 4.340 -0.178 0.000 0.266 316 L C -0.066 176.971 176.870 0.279 0.000 0.978 316 L CA -1.144 53.862 54.840 0.276 0.000 0.822 316 L CB 1.810 44.028 42.059 0.265 0.000 1.310 316 L HN 0.481 nan 8.230 nan 0.000 0.409 317 R N 1.714 122.346 120.500 0.220 0.000 2.582 317 R HA 0.173 4.406 4.340 -0.178 0.000 0.271 317 R C 0.883 177.214 176.300 0.051 0.000 1.078 317 R CA -0.237 55.940 56.100 0.128 0.000 1.127 317 R CB 1.046 31.425 30.300 0.131 0.000 1.038 317 R HN 0.564 nan 8.270 nan 0.000 0.500 318 R N 1.874 122.315 120.500 -0.099 0.000 2.103 318 R HA -0.096 4.138 4.340 -0.178 0.000 0.242 318 R C 0.339 176.663 176.300 0.040 0.000 1.142 318 R CA 1.377 57.410 56.100 -0.111 0.000 0.960 318 R CB -0.116 30.092 30.300 -0.154 0.000 0.858 318 R HN 0.521 nan 8.270 nan 0.000 0.439 319 I N 2.513 123.102 120.570 0.031 0.000 2.389 319 I HA -0.021 4.042 4.170 -0.178 0.000 0.295 319 I C 0.295 176.461 176.117 0.082 0.000 1.117 319 I CA 0.329 61.657 61.300 0.045 0.000 1.317 319 I CB 1.173 39.190 38.000 0.029 0.000 1.431 319 I HN 0.290 nan 8.210 nan 0.000 0.521 320 Q N 4.771 124.619 119.800 0.080 0.000 2.292 320 Q HA -0.029 4.204 4.340 -0.178 0.000 0.235 320 Q C 0.713 176.789 176.000 0.127 0.000 0.910 320 Q CA -0.048 55.821 55.803 0.110 0.000 0.952 320 Q CB -0.330 28.440 28.738 0.054 0.000 1.089 320 Q HN 0.681 nan 8.270 nan 0.000 0.431 321 N N -0.859 117.915 118.700 0.124 0.000 2.205 321 N HA -0.067 4.566 4.740 -0.178 0.000 0.201 321 N C -0.828 174.783 175.510 0.168 0.000 1.128 321 N CA -0.051 53.066 53.050 0.111 0.000 0.867 321 N CB 0.324 38.854 38.487 0.071 0.000 0.996 321 N HN 0.201 nan 8.380 nan 0.000 0.503 322 Y N 1.264 121.585 120.300 0.035 0.000 2.354 322 Y HA 0.539 4.983 4.550 -0.178 0.000 0.330 322 Y C -1.099 174.831 175.900 0.051 0.000 1.011 322 Y CA -0.971 57.148 58.100 0.032 0.000 1.099 322 Y CB 1.493 39.964 38.460 0.017 0.000 1.179 322 Y HN 0.143 nan 8.280 nan 0.000 0.442 323 S N 4.085 119.633 115.700 -0.254 0.000 2.548 323 S HA 0.896 5.260 4.470 -0.178 0.000 0.286 323 S C -1.817 172.633 174.600 -0.251 0.000 1.098 323 S CA -0.818 57.305 58.200 -0.129 0.000 0.930 323 S CB 1.981 65.152 63.200 -0.048 0.000 1.070 323 S HN 0.410 nan 8.310 nan 0.000 0.480 324 V N 3.138 123.008 119.914 -0.075 0.000 2.525 324 V HA 0.480 4.493 4.120 -0.178 0.000 0.299 324 V C -0.396 175.708 176.094 0.017 0.000 1.034 324 V CA -0.639 61.627 62.300 -0.057 0.000 0.863 324 V CB 1.697 33.512 31.823 -0.014 0.000 0.999 324 V HN 1.052 nan 8.190 nan 0.000 0.423 325 M N 4.421 124.004 119.600 -0.029 0.000 2.146 325 M HA 0.452 4.825 4.480 -0.178 0.000 0.357 325 M C -0.743 175.557 176.300 0.000 0.000 1.261 325 M CA 0.113 55.380 55.300 -0.057 0.000 1.106 325 M CB 0.594 33.091 32.600 -0.172 0.000 1.612 325 M HN 0.558 nan 8.290 nan 0.000 0.470 326 D N 5.269 125.668 120.400 -0.002 0.000 2.181 326 D HA 0.482 5.015 4.640 -0.178 0.000 0.248 326 D C -1.015 175.253 176.300 -0.054 0.000 1.020 326 D CA -0.024 53.974 54.000 -0.005 0.000 0.891 326 D CB 1.726 42.538 40.800 0.019 0.000 1.187 326 D HN 0.645 nan 8.370 nan 0.000 0.443 327 I N 2.183 122.746 120.570 -0.012 0.000 2.411 327 I HA 0.209 4.272 4.170 -0.178 0.000 0.284 327 I C -0.685 175.431 176.117 -0.002 0.000 1.012 327 I CA -0.472 60.817 61.300 -0.019 0.000 1.119 327 I CB 1.236 39.276 38.000 0.066 0.000 1.261 327 I HN 0.210 nan 8.210 nan 0.000 0.448 328 c N 4.196 122.782 118.600 -0.022 0.000 2.281 328 c HA 0.466 4.930 4.570 -0.178 0.000 0.323 328 c C -0.282 173.965 174.090 0.261 0.000 1.270 328 c CA -0.960 55.425 56.329 0.094 0.000 1.559 328 c CB 0.323 42.872 42.510 0.065 0.000 2.239 328 c HN 0.553 nan 8.230 nan 0.000 0.488 329 D N 1.002 121.527 120.400 0.208 0.000 2.177 329 D HA 0.197 4.730 4.640 -0.178 0.000 0.247 329 D C -0.437 175.842 176.300 -0.035 0.000 1.063 329 D CA -0.141 53.947 54.000 0.147 0.000 0.867 329 D CB 0.935 41.765 40.800 0.051 0.000 1.168 329 D HN 0.623 nan 8.370 nan 0.000 0.445 330 Y N 1.977 121.931 120.300 -0.578 0.000 2.436 330 Y HA 0.051 4.494 4.550 -0.178 0.000 0.336 330 Y C 0.188 175.774 175.900 -0.523 0.000 1.049 330 Y CA -0.055 57.327 58.100 -1.197 0.000 1.294 330 Y CB 0.479 38.055 38.460 -1.474 0.000 1.179 330 Y HN 0.203 nan 8.280 nan 0.000 0.520 331 D N 5.918 125.747 120.400 -0.952 0.000 2.316 331 D HA 0.008 4.542 4.640 -0.178 0.000 0.245 331 D C 0.569 176.310 176.300 -0.932 0.000 1.171 331 D CA 0.052 53.652 54.000 -0.668 0.000 0.856 331 D CB 1.098 41.652 40.800 -0.409 0.000 1.090 331 D HN 0.927 nan 8.370 nan 0.000 0.476 332 E N 1.936 121.818 120.200 -0.531 0.000 2.106 332 E HA -0.167 4.077 4.350 -0.178 0.000 0.192 332 E C 1.779 178.263 176.600 -0.194 0.000 0.984 332 E CA 0.882 57.099 56.400 -0.306 0.000 0.806 332 E CB 0.334 30.014 29.700 -0.035 0.000 0.750 332 E HN 0.552 nan 8.360 nan 0.000 0.458 333 S N 0.048 115.645 115.700 -0.172 0.000 2.357 333 S HA -0.118 4.245 4.470 -0.178 0.000 0.221 333 S C 2.188 176.727 174.600 -0.102 0.000 1.031 333 S CA 1.276 59.417 58.200 -0.099 0.000 0.982 333 S CB -0.271 62.884 63.200 -0.075 0.000 0.853 333 S HN 0.251 nan 8.310 nan 0.000 0.458 334 S N 0.615 116.223 115.700 -0.154 0.000 2.470 334 S HA 0.391 4.754 4.470 -0.178 0.000 0.225 334 S C 1.695 176.228 174.600 -0.111 0.000 1.006 334 S CA 0.502 58.632 58.200 -0.115 0.000 0.934 334 S CB -0.845 62.287 63.200 -0.114 0.000 0.778 334 S HN 1.629 nan 8.310 nan 0.000 0.517 335 G N 1.090 109.751 108.800 -0.232 0.000 2.160 335 G HA2 -0.264 3.589 3.960 -0.178 0.000 0.244 335 G HA3 -0.264 3.589 3.960 -0.178 0.000 0.244 335 G C 0.016 174.868 174.900 -0.079 0.000 1.022 335 G CA 0.305 45.342 45.100 -0.106 0.000 0.741 335 G HN 0.663 nan 8.290 nan 0.000 0.508 336 R N -1.878 118.428 120.500 -0.323 0.000 2.923 336 R HA 0.743 4.976 4.340 -0.178 0.000 0.252 336 R C -0.885 175.210 176.300 -0.341 0.000 1.130 336 R CA -0.939 55.078 56.100 -0.137 0.000 1.043 336 R CB 0.973 31.234 30.300 -0.066 0.000 1.205 336 R HN 0.151 nan 8.270 nan 0.000 0.495 337 W N 0.436 121.719 121.300 -0.029 0.000 2.632 337 W HA 0.435 4.989 4.660 -0.177 0.000 0.328 337 W C -0.350 176.137 176.519 -0.053 0.000 1.044 337 W CA -0.383 56.943 57.345 -0.031 0.000 1.225 337 W CB 1.302 30.753 29.460 -0.016 0.000 1.396 337 W HN 0.371 nan 8.180 nan 0.000 0.499 338 N N 2.534 121.320 118.700 0.142 0.000 2.491 338 N HA 0.416 5.049 4.740 -0.178 0.000 0.274 338 N C -1.540 174.011 175.510 0.068 0.000 1.023 338 N CA -0.508 52.577 53.050 0.059 0.000 0.902 338 N CB 0.728 39.208 38.487 -0.012 0.000 1.267 338 N HN 0.394 nan 8.380 nan 0.000 0.503 339 c N 4.977 123.602 118.600 0.041 0.000 2.200 339 c HA 0.375 4.838 4.570 -0.178 0.000 0.328 339 c C 0.694 174.784 174.090 -0.001 0.000 1.148 339 c CA -0.971 55.368 56.329 0.017 0.000 1.624 339 c CB -1.421 41.084 42.510 -0.009 0.000 2.167 339 c HN 0.583 nan 8.230 nan 0.000 0.484 340 L N 3.283 124.510 121.223 0.007 0.000 2.410 340 L HA 0.095 4.328 4.340 -0.178 0.000 0.273 340 L C 1.465 178.329 176.870 -0.009 0.000 1.144 340 L CA -0.026 54.813 54.840 -0.003 0.000 0.863 340 L CB 0.823 42.885 42.059 0.005 0.000 1.140 340 L HN 0.619 nan 8.230 nan 0.000 0.463 341 V N 3.051 122.951 119.914 -0.023 0.000 2.453 341 V HA -0.338 3.675 4.120 -0.178 0.000 0.252 341 V C 2.332 178.408 176.094 -0.031 0.000 1.068 341 V CA 2.048 64.329 62.300 -0.032 0.000 1.070 341 V CB -0.934 30.866 31.823 -0.038 0.000 0.664 341 V HN 1.020 nan 8.190 nan 0.000 0.461 342 A N 0.375 123.179 122.820 -0.026 0.000 2.015 342 A HA -0.151 4.063 4.320 -0.178 0.000 0.219 342 A C 2.289 179.848 177.584 -0.042 0.000 1.163 342 A CA 1.189 53.206 52.037 -0.033 0.000 0.646 342 A CB -0.333 18.654 19.000 -0.021 0.000 0.806 342 A HN 0.523 nan 8.150 nan 0.000 0.448 343 R N 0.355 120.851 120.500 -0.006 0.000 2.275 343 R HA 0.033 4.267 4.340 -0.178 0.000 0.199 343 R C 0.055 176.381 176.300 0.043 0.000 0.989 343 R CA 0.069 56.196 56.100 0.044 0.000 1.016 343 R CB -0.420 29.940 30.300 0.099 0.000 0.918 343 R HN 0.663 nan 8.270 nan 0.000 0.473 344 Q N 1.525 121.315 119.800 -0.016 0.000 2.263 344 Q HA -0.027 4.207 4.340 -0.178 0.000 0.289 344 Q C -0.783 175.159 176.000 -0.098 0.000 1.061 344 Q CA 0.803 56.600 55.803 -0.010 0.000 0.927 344 Q CB 0.290 29.009 28.738 -0.031 0.000 1.154 344 Q HN 0.202 nan 8.270 nan 0.000 0.378 345 H N 1.705 120.753 119.070 -0.037 0.000 2.481 345 H HA 0.414 4.863 4.556 -0.178 0.000 0.333 345 H C -0.623 174.645 175.328 -0.098 0.000 1.066 345 H CA -0.428 55.593 56.048 -0.046 0.000 1.209 345 H CB 0.876 30.594 29.762 -0.073 0.000 1.445 345 H HN 0.453 nan 8.280 nan 0.000 0.488 346 I N 2.567 123.127 120.570 -0.015 0.000 2.339 346 I HA 0.212 4.275 4.170 -0.178 0.000 0.290 346 I C -0.032 176.018 176.117 -0.112 0.000 0.994 346 I CA -0.315 60.898 61.300 -0.145 0.000 1.191 346 I CB 1.274 39.175 38.000 -0.165 0.000 1.343 346 I HN 0.548 nan 8.210 nan 0.000 0.458 347 E N 8.400 128.495 120.200 -0.175 0.000 2.199 347 E HA 0.713 4.956 4.350 -0.178 0.000 0.269 347 E C -1.022 175.484 176.600 -0.157 0.000 0.899 347 E CA -0.683 55.657 56.400 -0.100 0.000 0.772 347 E CB 1.592 31.257 29.700 -0.058 0.000 1.155 347 E HN 0.645 nan 8.360 nan 0.000 0.408 348 M N 0.974 120.533 119.600 -0.069 0.000 3.079 348 M HA 0.642 5.015 4.480 -0.178 0.000 0.277 348 M C -1.182 175.118 176.300 0.000 0.000 1.317 348 M CA -0.988 54.297 55.300 -0.026 0.000 0.793 348 M CB 2.141 34.763 32.600 0.036 0.000 1.690 348 M HN 0.285 nan 8.290 nan 0.000 0.451 349 S N -0.754 114.949 115.700 0.004 0.000 2.533 349 S HA 0.582 4.945 4.470 -0.178 0.000 0.271 349 S C -0.309 174.263 174.600 -0.047 0.000 1.143 349 S CA 0.088 58.264 58.200 -0.041 0.000 0.891 349 S CB 1.838 64.969 63.200 -0.115 0.000 1.105 349 S HN 0.960 nan 8.310 nan 0.000 0.468 350 T N -0.092 114.430 114.554 -0.053 0.000 3.085 350 T HA 0.181 4.424 4.350 -0.178 0.000 0.264 350 T C 1.268 175.918 174.700 -0.083 0.000 1.019 350 T CA 0.582 62.653 62.100 -0.048 0.000 0.910 350 T CB -0.118 68.739 68.868 -0.019 0.000 1.059 350 T HN 0.668 nan 8.240 nan 0.000 0.542 351 T N -1.995 112.470 114.554 -0.148 0.000 3.038 351 T HA 0.597 4.840 4.350 -0.178 0.000 0.244 351 T C 1.249 175.658 174.700 -0.485 0.000 1.016 351 T CA 0.484 62.475 62.100 -0.182 0.000 1.098 351 T CB 0.334 69.192 68.868 -0.017 0.000 0.954 351 T HN 0.514 nan 8.240 nan 0.000 0.469 352 G N 0.404 108.636 108.800 -0.946 0.000 3.111 352 G HA2 0.508 4.362 3.960 -0.178 0.000 0.158 352 G HA3 0.508 4.362 3.960 -0.178 0.000 0.158 352 G C -1.528 173.075 174.900 -0.495 0.000 1.161 352 G CA -0.564 43.867 45.100 -1.116 0.000 1.025 352 G HN 0.522 nan 8.290 nan 0.000 0.619 353 W N -0.173 120.905 121.300 -0.371 0.000 2.260 353 W HA 0.742 5.294 4.660 -0.179 0.000 0.366 353 W C -0.030 176.464 176.519 -0.041 0.000 1.315 353 W CA -1.236 56.020 57.345 -0.150 0.000 1.458 353 W CB 0.835 30.198 29.460 -0.161 0.000 1.255 353 W HN 0.432 nan 8.180 nan 0.000 0.671 354 V N 2.877 122.872 119.914 0.135 0.000 2.439 354 V HA 0.797 4.811 4.120 -0.178 0.000 0.282 354 V C 0.352 176.520 176.094 0.124 0.000 1.039 354 V CA 0.359 62.691 62.300 0.054 0.000 0.913 354 V CB 0.221 32.066 31.823 0.037 0.000 0.983 354 V HN 1.771 nan 8.190 nan 0.000 0.460 355 G N 5.958 114.790 108.800 0.054 0.000 2.781 355 G HA2 -0.201 3.653 3.960 -0.178 0.000 0.683 355 G HA3 -0.201 3.653 3.960 -0.178 0.000 0.683 355 G C 0.181 175.173 174.900 0.152 0.000 1.390 355 G CA 0.227 45.386 45.100 0.098 0.000 0.850 355 G HN 0.959 nan 8.290 nan 0.000 0.557 356 R N -0.612 119.978 120.500 0.150 0.000 2.075 356 R HA 0.135 4.368 4.340 -0.178 0.000 0.232 356 R C 1.854 178.132 176.300 -0.036 0.000 1.126 356 R CA 2.218 58.379 56.100 0.101 0.000 0.963 356 R CB -0.061 30.332 30.300 0.156 0.000 0.858 356 R HN 0.513 nan 8.270 nan 0.000 0.435 357 F N -1.302 118.783 119.950 0.226 0.000 2.856 357 F HA 0.241 4.660 4.527 -0.179 0.000 0.338 357 F C 0.296 176.125 175.800 0.048 0.000 1.005 357 F CA -0.611 57.468 58.000 0.133 0.000 1.155 357 F CB 0.774 39.851 39.000 0.128 0.000 1.010 357 F HN -0.157 nan 8.300 nan 0.000 0.587 358 R N -0.495 120.146 120.500 0.235 0.000 2.692 358 R HA 0.509 4.742 4.340 -0.178 0.000 0.269 358 R C -3.301 173.060 176.300 0.102 0.000 1.030 358 R CA -2.018 54.143 56.100 0.102 0.000 0.882 358 R CB 0.449 30.758 30.300 0.014 0.000 1.250 358 R HN -0.357 nan 8.270 nan 0.000 0.465 359 P HA -0.054 nan 4.420 nan 0.000 0.263 359 P C -0.312 177.003 177.300 0.025 0.000 1.175 359 P CA 0.250 63.365 63.100 0.026 0.000 0.761 359 P CB 0.790 32.478 31.700 -0.021 0.000 0.794 360 S N 1.874 117.598 115.700 0.039 0.000 2.589 360 S HA 0.101 4.464 4.470 -0.178 0.000 0.265 360 S C 0.146 174.748 174.600 0.004 0.000 1.342 360 S CA -0.590 57.646 58.200 0.060 0.000 1.005 360 S CB 0.076 63.333 63.200 0.095 0.000 0.909 360 S HN 0.453 nan 8.310 nan 0.000 0.555 361 E N 3.484 123.702 120.200 0.031 0.000 2.249 361 E HA 0.404 4.648 4.350 -0.178 0.000 0.280 361 E C -2.800 173.740 176.600 -0.100 0.000 1.016 361 E CA -2.473 53.892 56.400 -0.058 0.000 0.830 361 E CB 0.558 30.233 29.700 -0.041 0.000 1.081 361 E HN 0.278 nan 8.360 nan 0.000 0.395 362 P HA 0.221 nan 4.420 nan 0.000 0.278 362 P C -0.687 176.426 177.300 -0.311 0.000 1.238 362 P CA -0.226 62.669 63.100 -0.341 0.000 0.794 362 P CB 0.661 31.819 31.700 -0.903 0.000 0.955 363 H N 2.052 121.104 119.070 -0.029 0.000 2.762 363 H HA 0.288 4.737 4.556 -0.178 0.000 0.310 363 H C -0.210 175.207 175.328 0.149 0.000 1.004 363 H CA -0.348 55.777 56.048 0.128 0.000 1.267 363 H CB 0.301 30.178 29.762 0.192 0.000 1.437 363 H HN 0.312 nan 8.280 nan 0.000 0.498 364 F N 1.860 121.989 119.950 0.298 0.000 2.418 364 F HA 0.050 4.471 4.527 -0.178 0.000 0.341 364 F C 1.622 177.606 175.800 0.307 0.000 1.120 364 F CA -0.344 57.835 58.000 0.298 0.000 1.232 364 F CB 0.923 40.039 39.000 0.193 0.000 1.175 364 F HN 0.369 nan 8.300 nan 0.000 0.569 365 T N 0.560 115.405 114.554 0.485 0.000 2.813 365 T HA 0.124 4.367 4.350 -0.178 0.000 0.297 365 T C 1.058 175.945 174.700 0.312 0.000 1.036 365 T CA -0.823 61.500 62.100 0.372 0.000 1.044 365 T CB 0.812 69.878 68.868 0.330 0.000 0.993 365 T HN 0.592 nan 8.240 nan 0.000 0.535 366 L N 1.227 122.590 121.223 0.234 0.000 2.043 366 L HA -0.121 4.112 4.340 -0.178 0.000 0.212 366 L C 2.147 179.120 176.870 0.172 0.000 1.075 366 L CA 2.421 57.373 54.840 0.187 0.000 0.752 366 L CB -1.034 41.112 42.059 0.145 0.000 0.891 366 L HN 0.929 nan 8.230 nan 0.000 0.432 367 D N -1.335 119.167 120.400 0.169 0.000 2.348 367 D HA 0.017 4.550 4.640 -0.178 0.000 0.216 367 D C 1.703 178.099 176.300 0.160 0.000 0.970 367 D CA 0.857 54.945 54.000 0.146 0.000 0.889 367 D CB -0.562 40.315 40.800 0.128 0.000 0.912 367 D HN 0.471 nan 8.370 nan 0.000 0.524 368 G N 0.755 109.686 108.800 0.219 0.000 2.155 368 G HA2 -0.334 3.520 3.960 -0.178 0.000 0.257 368 G HA3 -0.334 3.520 3.960 -0.178 0.000 0.257 368 G C 0.818 175.887 174.900 0.281 0.000 0.983 368 G CA 0.367 45.605 45.100 0.231 0.000 0.676 368 G HN 0.376 nan 8.290 nan 0.000 0.528 369 N N 0.032 118.881 118.700 0.248 0.000 2.336 369 N HA 0.281 4.914 4.740 -0.178 0.000 0.189 369 N C 0.452 176.078 175.510 0.194 0.000 1.113 369 N CA 1.096 54.268 53.050 0.203 0.000 0.858 369 N CB 0.745 39.313 38.487 0.136 0.000 0.970 369 N HN 0.471 nan 8.380 nan 0.000 0.471 370 S N -0.383 115.474 115.700 0.262 0.000 2.547 370 S HA 0.661 5.024 4.470 -0.178 0.000 0.270 370 S C -1.913 172.756 174.600 0.115 0.000 1.150 370 S CA -0.810 57.417 58.200 0.046 0.000 0.850 370 S CB 0.672 63.873 63.200 0.000 0.000 1.118 370 S HN 0.125 nan 8.310 nan 0.000 0.461 371 F N 0.594 120.352 119.950 -0.319 0.000 2.668 371 F HA 0.793 5.214 4.527 -0.178 0.000 0.309 371 F C -2.187 173.414 175.800 -0.331 0.000 1.117 371 F CA -1.204 56.551 58.000 -0.408 0.000 0.951 371 F CB 0.705 39.073 39.000 -1.054 0.000 1.323 371 F HN 0.489 nan 8.300 nan 0.000 0.451 372 Y N 1.402 121.827 120.300 0.209 0.000 2.393 372 Y HA 0.645 5.089 4.550 -0.178 0.000 0.341 372 Y C -0.341 175.724 175.900 0.275 0.000 0.988 372 Y CA -0.762 57.462 58.100 0.208 0.000 1.078 372 Y CB 2.156 40.706 38.460 0.151 0.000 1.203 372 Y HN 0.768 nan 8.280 nan 0.000 0.453 373 K N 1.587 122.222 120.400 0.392 0.000 2.536 373 K HA 0.657 4.870 4.320 -0.178 0.000 0.269 373 K C -1.848 174.887 176.600 0.225 0.000 0.965 373 K CA -0.733 55.724 56.287 0.283 0.000 0.860 373 K CB 1.568 34.161 32.500 0.154 0.000 1.423 373 K HN 0.623 nan 8.250 nan 0.000 0.438 374 I N 3.888 124.564 120.570 0.176 0.000 2.396 374 I HA 0.294 4.357 4.170 -0.178 0.000 0.289 374 I C 0.064 176.267 176.117 0.143 0.000 1.056 374 I CA -0.514 60.872 61.300 0.144 0.000 1.365 374 I CB 0.075 38.148 38.000 0.122 0.000 1.407 374 I HN 0.628 nan 8.210 nan 0.000 0.509 375 I N 2.592 123.273 120.570 0.186 0.000 3.074 375 I HA 0.592 4.656 4.170 -0.178 0.000 0.310 375 I C -0.097 176.164 176.117 0.239 0.000 1.153 375 I CA -0.762 60.653 61.300 0.191 0.000 0.993 375 I CB 2.330 40.463 38.000 0.221 0.000 1.237 375 I HN 0.481 nan 8.210 nan 0.000 0.443 376 S N 2.105 117.892 115.700 0.145 0.000 2.562 376 S HA 0.452 4.815 4.470 -0.178 0.000 0.275 376 S C -0.218 174.453 174.600 0.117 0.000 1.281 376 S CA -0.719 57.525 58.200 0.073 0.000 1.045 376 S CB 0.767 63.936 63.200 -0.052 0.000 0.962 376 S HN 0.845 nan 8.310 nan 0.000 0.503 377 N N 1.116 119.774 118.700 -0.071 0.000 2.495 377 N HA 0.214 4.848 4.740 -0.178 0.000 0.294 377 N C 0.851 176.270 175.510 -0.152 0.000 1.276 377 N CA -0.781 52.079 53.050 -0.316 0.000 0.973 377 N CB -0.135 37.791 38.487 -0.936 0.000 1.143 377 N HN 0.614 nan 8.380 nan 0.000 0.589 378 E N -0.190 119.902 120.200 -0.180 0.000 2.130 378 E HA -0.208 4.035 4.350 -0.178 0.000 0.196 378 E C 0.792 177.349 176.600 -0.073 0.000 0.998 378 E CA 1.281 57.625 56.400 -0.094 0.000 0.806 378 E CB -0.289 29.352 29.700 -0.099 0.000 0.738 378 E HN 0.648 nan 8.360 nan 0.000 0.459 379 E N -0.291 119.865 120.200 -0.073 0.000 2.427 379 E HA -0.005 4.239 4.350 -0.178 0.000 0.196 379 E C 1.231 177.849 176.600 0.030 0.000 1.028 379 E CA 0.760 57.175 56.400 0.025 0.000 0.864 379 E CB 0.324 30.076 29.700 0.087 0.000 0.813 379 E HN 0.475 nan 8.360 nan 0.000 0.514 380 G N 0.687 109.452 108.800 -0.058 0.000 2.175 380 G HA2 -0.265 3.588 3.960 -0.178 0.000 0.244 380 G HA3 -0.265 3.588 3.960 -0.178 0.000 0.244 380 G C -0.156 174.555 174.900 -0.315 0.000 0.982 380 G CA 0.030 45.013 45.100 -0.195 0.000 0.641 380 G HN 0.193 nan 8.290 nan 0.000 0.527 381 Y N 0.556 120.756 120.300 -0.167 0.000 2.310 381 Y HA 0.654 5.096 4.550 -0.179 0.000 0.326 381 Y C 1.236 177.019 175.900 -0.196 0.000 1.151 381 Y CA -0.713 57.274 58.100 -0.189 0.000 1.195 381 Y CB 0.858 39.220 38.460 -0.164 0.000 1.210 381 Y HN 0.064 nan 8.280 nan 0.000 0.483 382 R N 3.549 123.953 120.500 -0.160 0.000 2.216 382 R HA 0.289 4.523 4.340 -0.178 0.000 0.332 382 R C -0.814 175.234 176.300 -0.420 0.000 1.056 382 R CA -0.144 55.859 56.100 -0.162 0.000 0.901 382 R CB 0.142 30.383 30.300 -0.099 0.000 1.039 382 R HN 0.668 nan 8.270 nan 0.000 0.456 383 H N 1.806 120.879 119.070 0.005 0.000 2.949 383 H HA 0.307 4.757 4.556 -0.177 0.000 0.356 383 H C -0.161 175.225 175.328 0.096 0.000 1.212 383 H CA -0.998 55.025 56.048 -0.041 0.000 1.136 383 H CB 1.688 31.362 29.762 -0.147 0.000 1.869 383 H HN 0.321 nan 8.280 nan 0.000 0.556 384 I N 1.539 122.174 120.570 0.108 0.000 2.436 384 I HA -0.014 4.049 4.170 -0.178 0.000 0.289 384 I C 0.552 176.679 176.117 0.017 0.000 1.083 384 I CA 0.281 61.611 61.300 0.050 0.000 1.372 384 I CB 0.010 37.961 38.000 -0.083 0.000 1.408 384 I HN 0.147 nan 8.210 nan 0.000 0.516 385 c N 7.134 125.690 118.600 -0.073 0.000 2.358 385 c HA 0.366 4.829 4.570 -0.178 0.000 0.342 385 c C -0.221 173.714 174.090 -0.258 0.000 1.234 385 c CA -0.574 55.476 56.329 -0.465 0.000 1.969 385 c CB 0.595 42.546 42.510 -0.933 0.000 2.346 385 c HN 0.697 nan 8.230 nan 0.000 0.525 386 Y N 4.444 124.376 120.300 -0.613 0.000 2.335 386 Y HA 0.627 5.070 4.550 -0.178 0.000 0.339 386 Y C -1.021 174.385 175.900 -0.823 0.000 0.987 386 Y CA -0.495 57.211 58.100 -0.656 0.000 1.140 386 Y CB 0.375 38.529 38.460 -0.510 0.000 1.173 386 Y HN 0.659 nan 8.280 nan 0.000 0.486 387 F N 4.359 123.474 119.950 -1.392 0.000 2.480 387 F HA 0.433 4.854 4.527 -0.178 0.000 0.329 387 F C -0.320 174.695 175.800 -1.308 0.000 1.091 387 F CA -0.923 56.281 58.000 -1.327 0.000 0.972 387 F CB 1.659 39.602 39.000 -1.762 0.000 1.150 387 F HN 0.357 nan 8.300 nan 0.000 0.467 388 Q N 2.992 122.434 119.800 -0.597 0.000 2.245 388 Q HA 0.380 4.614 4.340 -0.178 0.000 0.256 388 Q C 1.092 177.061 176.000 -0.051 0.000 0.942 388 Q CA -0.451 55.148 55.803 -0.340 0.000 0.896 388 Q CB 2.588 31.187 28.738 -0.233 0.000 1.272 388 Q HN 0.803 nan 8.270 nan 0.000 0.442 389 I N 0.471 121.077 120.570 0.059 0.000 2.286 389 I HA -0.213 3.850 4.170 -0.178 0.000 0.248 389 I C 0.117 176.348 176.117 0.190 0.000 1.115 389 I CA 1.250 62.690 61.300 0.234 0.000 1.392 389 I CB 0.254 38.397 38.000 0.237 0.000 1.065 389 I HN 0.437 nan 8.210 nan 0.000 0.418 390 D N 1.906 122.358 120.400 0.087 0.000 2.970 390 D HA 0.301 4.834 4.640 -0.178 0.000 0.282 390 D C -0.168 176.137 176.300 0.008 0.000 1.291 390 D CA 0.168 54.194 54.000 0.043 0.000 0.967 390 D CB 0.775 41.594 40.800 0.032 0.000 1.017 390 D HN 0.096 nan 8.370 nan 0.000 0.512 391 K N -0.204 120.197 120.400 0.002 0.000 2.556 391 K HA 0.308 4.521 4.320 -0.178 0.000 0.289 391 K C 0.220 176.785 176.600 -0.059 0.000 1.040 391 K CA -0.571 55.699 56.287 -0.028 0.000 0.894 391 K CB 2.313 34.789 32.500 -0.040 0.000 1.547 391 K HN -0.192 nan 8.250 nan 0.000 0.417 392 K N -0.025 120.340 120.400 -0.059 0.000 2.290 392 K HA 0.290 4.504 4.320 -0.178 0.000 0.225 392 K C -0.652 175.934 176.600 -0.024 0.000 1.060 392 K CA 0.776 57.023 56.287 -0.066 0.000 0.903 392 K CB 0.045 32.512 32.500 -0.055 0.000 1.158 392 K HN 0.616 nan 8.250 nan 0.000 0.460 393 D N 0.960 121.325 120.400 -0.059 0.000 2.302 393 D HA 0.108 4.641 4.640 -0.178 0.000 0.248 393 D C 0.357 176.503 176.300 -0.256 0.000 1.094 393 D CA -0.246 53.690 54.000 -0.108 0.000 0.897 393 D CB 0.948 41.698 40.800 -0.084 0.000 1.200 393 D HN 0.476 nan 8.370 nan 0.000 0.429 394 c N 0.066 118.360 118.600 -0.510 0.000 2.596 394 c HA 0.846 5.310 4.570 -0.178 0.000 0.372 394 c C 0.526 174.278 174.090 -0.563 0.000 1.881 394 c CA -0.616 55.192 56.329 -0.868 0.000 1.902 394 c CB 0.871 42.160 42.510 -2.035 0.000 1.922 394 c HN 0.603 nan 8.230 nan 0.000 0.495 395 T N -0.427 113.792 114.554 -0.558 0.000 2.928 395 T HA 0.551 4.794 4.350 -0.178 0.000 0.296 395 T C -1.237 173.260 174.700 -0.338 0.000 1.000 395 T CA -0.276 61.654 62.100 -0.283 0.000 0.989 395 T CB 0.244 69.082 68.868 -0.050 0.000 1.005 395 T HN 0.472 nan 8.240 nan 0.000 0.442 396 F N 5.298 125.131 119.950 -0.195 0.000 2.504 396 F HA 0.291 4.711 4.527 -0.178 0.000 0.369 396 F C 1.751 177.370 175.800 -0.302 0.000 1.082 396 F CA -0.546 57.322 58.000 -0.220 0.000 1.216 396 F CB 0.682 39.557 39.000 -0.207 0.000 1.108 396 F HN 0.651 nan 8.300 nan 0.000 0.554 397 I N -0.503 119.907 120.570 -0.267 0.000 3.603 397 I HA 0.160 4.223 4.170 -0.178 0.000 0.297 397 I C 0.326 176.247 176.117 -0.327 0.000 1.269 397 I CA 0.206 61.114 61.300 -0.652 0.000 1.361 397 I CB -0.110 37.300 38.000 -0.984 0.000 1.063 397 I HN 0.476 nan 8.210 nan 0.000 0.448 398 T N 0.357 114.796 114.554 -0.191 0.000 2.906 398 T HA 0.703 4.947 4.350 -0.178 0.000 0.295 398 T C -0.662 173.680 174.700 -0.597 0.000 1.061 398 T CA -0.775 61.203 62.100 -0.204 0.000 1.000 398 T CB 2.435 71.254 68.868 -0.081 0.000 1.103 398 T HN 0.477 nan 8.240 nan 0.000 0.486 399 K N -0.068 119.863 120.400 -0.782 0.000 2.556 399 K HA 0.848 5.061 4.320 -0.178 0.000 0.274 399 K C -0.423 175.648 176.600 -0.881 0.000 0.966 399 K CA -0.947 54.659 56.287 -1.134 0.000 0.865 399 K CB 1.664 33.830 32.500 -0.556 0.000 1.444 399 K HN 1.398 nan 8.250 nan 0.000 0.433 400 G N -0.059 108.222 108.800 -0.865 0.000 2.369 400 G HA2 0.115 3.968 3.960 -0.178 0.000 0.307 400 G HA3 0.115 3.968 3.960 -0.178 0.000 0.307 400 G C -0.857 173.599 174.900 -0.739 0.000 1.327 400 G CA -0.347 44.440 45.100 -0.522 0.000 0.963 400 G HN 0.959 nan 8.290 nan 0.000 0.590 401 T N -0.626 113.644 114.554 -0.474 0.000 3.591 401 T HA 0.565 4.809 4.350 -0.178 0.000 0.232 401 T C 0.230 174.867 174.700 -0.106 0.000 1.116 401 T CA 0.388 62.056 62.100 -0.721 0.000 1.063 401 T CB -0.866 67.786 68.868 -0.360 0.000 1.227 401 T HN 1.318 nan 8.240 nan 0.000 0.685 402 W N -0.349 120.856 121.300 -0.158 0.000 2.962 402 W HA 0.726 5.279 4.660 -0.179 0.000 0.405 402 W C -1.288 175.252 176.519 0.036 0.000 1.121 402 W CA -1.053 56.312 57.345 0.034 0.000 1.164 402 W CB 0.672 30.132 29.460 -0.000 0.000 1.489 402 W HN 0.142 nan 8.180 nan 0.000 0.599 403 E N 0.552 120.903 120.200 0.250 0.000 2.383 403 E HA 0.427 4.670 4.350 -0.178 0.000 0.275 403 E C -1.299 175.393 176.600 0.152 0.000 0.918 403 E CA -1.056 55.291 56.400 -0.089 0.000 0.764 403 E CB 3.448 33.170 29.700 0.037 0.000 1.252 403 E HN 0.143 nan 8.360 nan 0.000 0.449 404 V N 3.729 123.610 119.914 -0.055 0.000 2.530 404 V HA 0.034 4.047 4.120 -0.178 0.000 0.282 404 V C 1.113 177.313 176.094 0.176 0.000 1.048 404 V CA -0.065 62.331 62.300 0.158 0.000 0.997 404 V CB 0.685 32.511 31.823 0.005 0.000 0.987 404 V HN 0.669 nan 8.190 nan 0.000 0.477 405 I N 2.937 123.642 120.570 0.226 0.000 2.494 405 I HA 0.284 4.347 4.170 -0.178 0.000 0.250 405 I C 1.109 177.351 176.117 0.208 0.000 1.112 405 I CA 1.040 62.459 61.300 0.197 0.000 1.438 405 I CB -0.821 37.233 38.000 0.090 0.000 1.111 405 I HN 0.747 nan 8.210 nan 0.000 0.431 406 G N 0.820 109.749 108.800 0.214 0.000 2.702 406 G HA2 0.537 4.390 3.960 -0.178 0.000 0.296 406 G HA3 0.537 4.390 3.960 -0.178 0.000 0.296 406 G C -1.205 173.815 174.900 0.200 0.000 1.463 406 G CA -0.555 44.670 45.100 0.208 0.000 0.890 406 G HN -0.035 nan 8.290 nan 0.000 0.534 407 I N 1.767 122.408 120.570 0.117 0.000 2.396 407 I HA 0.199 4.262 4.170 -0.178 0.000 0.289 407 I C 0.865 176.947 176.117 -0.059 0.000 1.056 407 I CA -0.354 60.910 61.300 -0.059 0.000 1.365 407 I CB 1.472 39.214 38.000 -0.431 0.000 1.407 407 I HN 0.494 nan 8.210 nan 0.000 0.509 408 E N 5.157 125.391 120.200 0.056 0.000 2.340 408 E HA 0.355 4.598 4.350 -0.178 0.000 0.198 408 E C 0.126 176.759 176.600 0.054 0.000 0.961 408 E CA 0.160 56.659 56.400 0.165 0.000 0.905 408 E CB 0.837 30.733 29.700 0.327 0.000 0.884 408 E HN 0.683 nan 8.360 nan 0.000 0.491 409 A N 0.809 123.560 122.820 -0.114 0.000 2.590 409 A HA 0.573 4.786 4.320 -0.178 0.000 0.296 409 A C -1.736 175.797 177.584 -0.085 0.000 1.050 409 A CA -0.833 51.062 52.037 -0.235 0.000 0.697 409 A CB 0.736 19.176 19.000 -0.933 0.000 1.277 409 A HN 0.127 nan 8.150 nan 0.000 0.411 410 L N 0.580 121.790 121.223 -0.020 0.000 2.438 410 L HA 0.924 5.158 4.340 -0.178 0.000 0.270 410 L C -0.047 176.861 176.870 0.064 0.000 0.972 410 L CA -0.100 54.749 54.840 0.016 0.000 0.831 410 L CB 2.069 44.131 42.059 0.005 0.000 1.273 410 L HN 1.033 nan 8.230 nan 0.000 0.405 411 T N -0.445 114.158 114.554 0.082 0.000 2.892 411 T HA 0.372 4.615 4.350 -0.178 0.000 0.280 411 T C 1.165 175.908 174.700 0.071 0.000 1.004 411 T CA -0.002 62.154 62.100 0.094 0.000 0.950 411 T CB 1.138 70.090 68.868 0.140 0.000 1.309 411 T HN 0.772 nan 8.240 nan 0.000 0.592 412 S N -0.823 114.915 115.700 0.064 0.000 2.489 412 S HA 0.017 4.380 4.470 -0.178 0.000 0.228 412 S C 0.754 175.336 174.600 -0.031 0.000 0.995 412 S CA 0.783 59.008 58.200 0.042 0.000 0.934 412 S CB -0.471 62.758 63.200 0.048 0.000 0.771 412 S HN 0.762 nan 8.310 nan 0.000 0.522 413 D N -0.899 119.456 120.400 -0.075 0.000 2.431 413 D HA 0.284 4.817 4.640 -0.178 0.000 0.227 413 D C -0.565 175.389 176.300 -0.577 0.000 1.030 413 D CA 0.390 54.210 54.000 -0.300 0.000 0.897 413 D CB 0.392 41.017 40.800 -0.292 0.000 1.058 413 D HN 0.393 nan 8.370 nan 0.000 0.500 414 Y N 0.175 120.397 120.300 -0.131 0.000 2.512 414 Y HA 0.419 4.863 4.550 -0.177 0.000 0.348 414 Y C -0.853 174.818 175.900 -0.382 0.000 0.990 414 Y CA -1.278 56.641 58.100 -0.302 0.000 1.033 414 Y CB 2.030 40.197 38.460 -0.488 0.000 1.259 414 Y HN -0.216 nan 8.280 nan 0.000 0.461 415 L N 3.995 125.063 121.223 -0.258 0.000 2.296 415 L HA 0.486 4.719 4.340 -0.178 0.000 0.286 415 L C -1.761 174.942 176.870 -0.278 0.000 1.023 415 L CA -0.847 53.822 54.840 -0.285 0.000 0.812 415 L CB 0.367 42.194 42.059 -0.386 0.000 1.223 415 L HN 0.647 nan 8.230 nan 0.000 0.421 416 Y N 6.141 126.398 120.300 -0.071 0.000 2.331 416 Y HA 0.514 4.957 4.550 -0.178 0.000 0.338 416 Y C -0.202 175.750 175.900 0.086 0.000 0.992 416 Y CA -0.362 57.713 58.100 -0.043 0.000 1.121 416 Y CB 1.296 39.642 38.460 -0.190 0.000 1.184 416 Y HN 0.564 nan 8.280 nan 0.000 0.469 417 Y N 1.300 121.681 120.300 0.134 0.000 2.597 417 Y HA 0.772 5.215 4.550 -0.178 0.000 0.340 417 Y C -1.747 174.254 175.900 0.169 0.000 1.097 417 Y CA -1.754 56.417 58.100 0.119 0.000 1.037 417 Y CB 1.169 39.675 38.460 0.077 0.000 1.305 417 Y HN 0.290 nan 8.280 nan 0.000 0.463 418 I N 3.443 124.155 120.570 0.237 0.000 2.392 418 I HA 0.606 4.670 4.170 -0.178 0.000 0.295 418 I C -0.074 176.218 176.117 0.292 0.000 0.985 418 I CA -0.342 61.050 61.300 0.153 0.000 1.221 418 I CB 1.621 39.671 38.000 0.084 0.000 1.366 418 I HN 0.909 nan 8.210 nan 0.000 0.467 419 S N 3.637 119.482 115.700 0.240 0.000 2.671 419 S HA 0.445 4.808 4.470 -0.178 0.000 0.277 419 S C -0.502 174.176 174.600 0.129 0.000 1.165 419 S CA -0.817 57.538 58.200 0.258 0.000 0.822 419 S CB 1.942 65.373 63.200 0.384 0.000 1.150 419 S HN 0.614 nan 8.310 nan 0.000 0.479 420 N N -0.412 118.374 118.700 0.142 0.000 2.389 420 N HA 0.181 4.815 4.740 -0.178 0.000 0.260 420 N C 0.463 175.980 175.510 0.013 0.000 1.191 420 N CA -0.397 52.687 53.050 0.057 0.000 0.885 420 N CB 0.364 38.870 38.487 0.032 0.000 1.162 420 N HN 0.795 nan 8.380 nan 0.000 0.512 421 E N 0.146 120.212 120.200 -0.223 0.000 2.047 421 E HA -0.163 4.080 4.350 -0.178 0.000 0.191 421 E C -0.400 176.059 176.600 -0.236 0.000 0.987 421 E CA 0.164 56.196 56.400 -0.613 0.000 0.799 421 E CB -0.087 28.610 29.700 -1.672 0.000 0.752 421 E HN 0.495 nan 8.360 nan 0.000 0.449 422 Y N 2.136 122.340 120.300 -0.161 0.000 2.852 422 Y HA -0.200 4.243 4.550 -0.180 0.000 0.343 422 Y C 0.297 176.163 175.900 -0.057 0.000 1.280 422 Y CA 1.006 59.067 58.100 -0.065 0.000 1.604 422 Y CB 0.075 38.531 38.460 -0.008 0.000 1.216 422 Y HN 0.104 nan 8.280 nan 0.000 0.541 423 K N 3.297 123.410 120.400 -0.478 0.000 3.193 423 K HA -0.246 3.968 4.320 -0.178 0.000 0.294 423 K C 0.742 177.276 176.600 -0.110 0.000 1.185 423 K CA 0.701 56.789 56.287 -0.332 0.000 0.866 423 K CB -2.004 30.285 32.500 -0.353 0.000 1.227 423 K HN 1.241 nan 8.250 nan 0.000 0.467 424 G N 1.063 109.811 108.800 -0.086 0.000 2.356 424 G HA2 -0.314 3.539 3.960 -0.178 0.000 0.296 424 G HA3 -0.314 3.539 3.960 -0.178 0.000 0.296 424 G C 0.000 174.902 174.900 0.003 0.000 1.022 424 G CA 0.889 45.987 45.100 -0.003 0.000 0.961 424 G HN 0.353 nan 8.290 nan 0.000 0.510 425 M N -0.099 119.434 119.600 -0.112 0.000 2.103 425 M HA 0.238 4.612 4.480 -0.178 0.000 0.350 425 M C -1.368 174.699 176.300 -0.388 0.000 1.100 425 M CA -2.071 53.005 55.300 -0.375 0.000 1.042 425 M CB 1.812 34.263 32.600 -0.250 0.000 1.368 425 M HN -0.121 nan 8.290 nan 0.000 0.404 426 P HA -0.100 nan 4.420 nan 0.000 0.219 426 P C 1.220 178.380 177.300 -0.233 0.000 1.146 426 P CA 1.079 64.012 63.100 -0.278 0.000 0.808 426 P CB 0.168 31.699 31.700 -0.282 0.000 0.779 427 G N -1.169 107.423 108.800 -0.346 0.000 3.141 427 G HA2 0.271 4.124 3.960 -0.178 0.000 0.218 427 G HA3 0.271 4.124 3.960 -0.178 0.000 0.218 427 G C 0.678 175.581 174.900 0.005 0.000 1.170 427 G CA 0.111 45.133 45.100 -0.130 0.000 0.769 427 G HN 0.386 nan 8.290 nan 0.000 0.546 428 G N -0.279 108.479 108.800 -0.070 0.000 2.521 428 G HA2 0.668 4.521 3.960 -0.178 0.000 0.323 428 G HA3 0.668 4.521 3.960 -0.178 0.000 0.323 428 G C -0.795 174.019 174.900 -0.144 0.000 1.211 428 G CA -0.767 44.325 45.100 -0.012 0.000 0.979 428 G HN 0.111 nan 8.290 nan 0.000 0.490 429 R N 0.142 120.530 120.500 -0.187 0.000 2.522 429 R HA 0.313 4.546 4.340 -0.178 0.000 0.273 429 R C -1.515 174.741 176.300 -0.073 0.000 1.133 429 R CA -0.753 55.191 56.100 -0.261 0.000 0.969 429 R CB 1.749 31.618 30.300 -0.718 0.000 1.235 429 R HN 0.696 nan 8.270 nan 0.000 0.433 430 N N 0.486 119.165 118.700 -0.035 0.000 2.357 430 N HA 0.465 5.098 4.740 -0.178 0.000 0.284 430 N C -1.449 173.891 175.510 -0.284 0.000 1.236 430 N CA -0.820 52.107 53.050 -0.206 0.000 0.774 430 N CB 1.965 40.200 38.487 -0.421 0.000 1.534 430 N HN 0.277 nan 8.380 nan 0.000 0.478 431 L N 1.830 122.731 121.223 -0.537 0.000 2.326 431 L HA 0.516 4.750 4.340 -0.178 0.000 0.278 431 L C -1.574 174.870 176.870 -0.710 0.000 1.092 431 L CA 0.047 54.607 54.840 -0.466 0.000 0.810 431 L CB -0.066 41.711 42.059 -0.470 0.000 1.153 431 L HN 0.517 nan 8.230 nan 0.000 0.439 432 Y N 3.534 123.507 120.300 -0.544 0.000 2.576 432 Y HA 0.548 4.990 4.550 -0.179 0.000 0.346 432 Y C -0.440 175.177 175.900 -0.473 0.000 1.018 432 Y CA -0.853 56.880 58.100 -0.613 0.000 1.050 432 Y CB 1.794 39.649 38.460 -1.009 0.000 1.280 432 Y HN 0.463 nan 8.280 nan 0.000 0.474 433 K N 3.529 123.830 120.400 -0.165 0.000 2.545 433 K HA 0.507 4.721 4.320 -0.178 0.000 0.252 433 K C -2.042 174.548 176.600 -0.016 0.000 0.948 433 K CA -0.432 55.708 56.287 -0.244 0.000 0.827 433 K CB 1.514 33.784 32.500 -0.382 0.000 1.128 433 K HN 0.833 nan 8.250 nan 0.000 0.429 434 I N 3.361 123.982 120.570 0.086 0.000 2.404 434 I HA 0.208 4.272 4.170 -0.178 0.000 0.293 434 I C -0.407 175.811 176.117 0.170 0.000 0.992 434 I CA -0.662 60.745 61.300 0.179 0.000 1.149 434 I CB 1.700 39.828 38.000 0.215 0.000 1.315 434 I HN 0.720 nan 8.210 nan 0.000 0.446 435 Q N 5.435 125.331 119.800 0.161 0.000 2.293 435 Q HA 0.093 4.326 4.340 -0.178 0.000 0.263 435 Q C 0.317 176.267 176.000 -0.082 0.000 1.002 435 Q CA -0.536 55.213 55.803 -0.090 0.000 0.910 435 Q CB 1.256 29.943 28.738 -0.085 0.000 1.185 435 Q HN 0.768 nan 8.270 nan 0.000 0.401 436 L N 3.156 124.264 121.223 -0.192 0.000 2.187 436 L HA -0.204 4.029 4.340 -0.178 0.000 0.213 436 L C 2.130 178.915 176.870 -0.142 0.000 1.100 436 L CA 2.040 56.835 54.840 -0.076 0.000 0.765 436 L CB -0.679 41.312 42.059 -0.114 0.000 0.904 436 L HN 0.764 nan 8.230 nan 0.000 0.437 437 S N -3.280 112.285 115.700 -0.225 0.000 2.535 437 S HA 0.110 4.473 4.470 -0.178 0.000 0.214 437 S C 0.443 174.844 174.600 -0.331 0.000 0.980 437 S CA -0.186 57.855 58.200 -0.266 0.000 0.907 437 S CB 0.236 63.319 63.200 -0.196 0.000 0.790 437 S HN 0.346 nan 8.310 nan 0.000 0.510 438 D N -0.026 120.189 120.400 -0.308 0.000 2.354 438 D HA 0.226 4.760 4.640 -0.178 0.000 0.230 438 D C -0.678 175.567 176.300 -0.091 0.000 1.361 438 D CA -0.457 53.392 54.000 -0.251 0.000 0.992 438 D CB 0.403 41.125 40.800 -0.130 0.000 1.409 438 D HN -0.015 nan 8.370 nan 0.000 0.573 439 Y N 0.794 121.073 120.300 -0.035 0.000 2.571 439 Y HA -0.050 4.394 4.550 -0.177 0.000 0.294 439 Y C 2.533 178.441 175.900 0.015 0.000 1.141 439 Y CA 1.198 59.291 58.100 -0.011 0.000 1.308 439 Y CB -0.682 37.769 38.460 -0.016 0.000 1.002 439 Y HN 0.394 nan 8.280 nan 0.000 0.551 440 T N -2.974 111.655 114.554 0.126 0.000 3.085 440 T HA -0.007 4.236 4.350 -0.178 0.000 0.263 440 T C 0.796 175.545 174.700 0.081 0.000 1.127 440 T CA 0.235 62.388 62.100 0.088 0.000 1.103 440 T CB -0.083 68.811 68.868 0.044 0.000 0.921 440 T HN -0.078 nan 8.240 nan 0.000 0.510 441 K N 2.528 122.979 120.400 0.086 0.000 2.222 441 K HA 0.438 4.652 4.320 -0.178 0.000 0.243 441 K C -1.067 175.607 176.600 0.124 0.000 1.160 441 K CA -0.186 56.154 56.287 0.087 0.000 1.090 441 K CB 0.900 33.444 32.500 0.072 0.000 1.694 441 K HN 0.211 nan 8.250 nan 0.000 0.361 442 V N 2.084 122.069 119.914 0.119 0.000 2.384 442 V HA 0.280 4.294 4.120 -0.178 0.000 0.287 442 V C 0.047 176.202 176.094 0.103 0.000 1.020 442 V CA -0.603 61.782 62.300 0.142 0.000 0.850 442 V CB 1.838 33.767 31.823 0.177 0.000 0.987 442 V HN 0.454 nan 8.190 nan 0.000 0.436 443 T N 3.639 118.230 114.554 0.061 0.000 2.792 443 T HA 0.248 4.492 4.350 -0.178 0.000 0.280 443 T C -0.347 174.291 174.700 -0.104 0.000 0.990 443 T CA -0.276 61.811 62.100 -0.022 0.000 0.960 443 T CB 1.264 70.086 68.868 -0.076 0.000 0.939 443 T HN 0.757 nan 8.240 nan 0.000 0.439 444 C N 4.976 124.156 119.300 -0.200 0.000 2.499 444 C HA 0.402 4.755 4.460 -0.178 0.000 0.386 444 C C 1.665 176.354 174.990 -0.502 0.000 1.293 444 C CA -0.485 58.174 59.018 -0.600 0.000 1.884 444 C CB -1.652 25.664 27.740 -0.706 0.000 2.509 444 C HN 0.983 nan 8.230 nan 0.000 0.566 445 L N 4.512 125.387 121.223 -0.579 0.000 2.477 445 L HA 0.095 4.328 4.340 -0.178 0.000 0.220 445 L C 2.109 178.660 176.870 -0.531 0.000 1.106 445 L CA 0.852 55.425 54.840 -0.444 0.000 0.851 445 L CB -0.171 41.656 42.059 -0.387 0.000 0.994 445 L HN 0.888 nan 8.230 nan 0.000 0.462 446 S N -3.300 111.965 115.700 -0.725 0.000 2.589 446 S HA -0.008 4.355 4.470 -0.178 0.000 0.235 446 S C 1.794 175.959 174.600 -0.724 0.000 1.051 446 S CA -0.157 57.500 58.200 -0.906 0.000 0.978 446 S CB -0.298 61.974 63.200 -1.547 0.000 0.929 446 S HN 0.270 nan 8.310 nan 0.000 0.523 447 C N 2.187 121.058 119.300 -0.715 0.000 2.385 447 C HA -0.031 4.323 4.460 -0.178 0.000 0.275 447 C C 2.261 176.960 174.990 -0.484 0.000 1.207 447 C CA 1.546 60.085 59.018 -0.797 0.000 1.760 447 C CB -1.024 26.077 27.740 -1.065 0.000 2.051 447 C HN 0.657 nan 8.230 nan 0.000 0.467 448 E N -0.333 119.676 120.200 -0.317 0.000 2.526 448 E HA 0.210 4.454 4.350 -0.178 0.000 0.208 448 E C 1.784 178.327 176.600 -0.094 0.000 0.997 448 E CA -0.189 56.121 56.400 -0.151 0.000 0.961 448 E CB -0.112 29.527 29.700 -0.101 0.000 1.030 448 E HN 0.512 nan 8.360 nan 0.000 0.483 449 L N 0.427 121.580 121.223 -0.115 0.000 2.013 449 L HA -0.143 4.090 4.340 -0.178 0.000 0.212 449 L C 0.798 177.670 176.870 0.004 0.000 1.073 449 L CA 1.027 55.839 54.840 -0.046 0.000 0.753 449 L CB -0.035 42.000 42.059 -0.039 0.000 0.890 449 L HN 0.171 nan 8.230 nan 0.000 0.432 450 N N -1.492 117.225 118.700 0.029 0.000 2.839 450 N HA 0.117 4.751 4.740 -0.178 0.000 0.230 450 N C -2.147 173.382 175.510 0.031 0.000 1.388 450 N CA -0.831 52.234 53.050 0.025 0.000 0.747 450 N CB 1.204 39.705 38.487 0.023 0.000 1.411 450 N HN -0.154 nan 8.380 nan 0.000 0.556 451 P HA -0.064 nan 4.420 nan 0.000 0.225 451 P C 0.766 178.103 177.300 0.061 0.000 1.148 451 P CA 1.055 64.187 63.100 0.054 0.000 0.779 451 P CB 0.911 32.653 31.700 0.070 0.000 0.780 452 E N 0.135 120.355 120.200 0.032 0.000 2.132 452 E HA -0.054 4.190 4.350 -0.178 0.000 0.193 452 E C 2.218 178.818 176.600 0.000 0.000 0.951 452 E CA 0.287 56.699 56.400 0.021 0.000 0.843 452 E CB 0.060 29.766 29.700 0.010 0.000 0.807 452 E HN 0.083 nan 8.360 nan 0.000 0.467 453 R N -1.045 119.442 120.500 -0.022 0.000 2.280 453 R HA 0.222 4.456 4.340 -0.178 0.000 0.195 453 R C -0.366 175.888 176.300 -0.078 0.000 0.935 453 R CA 0.319 56.384 56.100 -0.057 0.000 1.033 453 R CB 0.102 30.354 30.300 -0.081 0.000 0.964 453 R HN -0.024 nan 8.270 nan 0.000 0.489 454 c N 1.319 119.885 118.600 -0.057 0.000 2.344 454 c HA 0.426 4.889 4.570 -0.178 0.000 0.326 454 c C -0.314 173.753 174.090 -0.038 0.000 1.201 454 c CA -0.578 55.673 56.329 -0.131 0.000 1.410 454 c CB 1.208 43.635 42.510 -0.138 0.000 2.070 454 c HN 0.603 nan 8.230 nan 0.000 0.445 455 Q N 0.695 120.460 119.800 -0.059 0.000 2.064 455 Q HA 0.201 4.434 4.340 -0.178 0.000 0.213 455 Q C -1.014 175.034 176.000 0.080 0.000 0.779 455 Q CA 0.003 55.845 55.803 0.064 0.000 1.032 455 Q CB 1.324 30.124 28.738 0.104 0.000 1.203 455 Q HN 0.786 nan 8.270 nan 0.000 0.457 456 Y N 0.376 120.547 120.300 -0.214 0.000 2.344 456 Y HA 0.392 4.841 4.550 -0.169 0.000 0.328 456 Y C -1.771 173.960 175.900 -0.282 0.000 1.067 456 Y CA -1.012 56.995 58.100 -0.155 0.000 1.247 456 Y CB 0.774 39.161 38.460 -0.122 0.000 1.113 456 Y HN -0.060 nan 8.280 nan 0.000 0.465 457 Y N 2.597 122.793 120.300 -0.173 0.000 2.468 457 Y HA 0.659 5.105 4.550 -0.174 0.000 0.342 457 Y C 0.258 176.079 175.900 -0.130 0.000 1.021 457 Y CA -0.519 57.506 58.100 -0.125 0.000 1.079 457 Y CB 2.286 40.641 38.460 -0.176 0.000 1.226 457 Y HN 0.532 nan 8.280 nan 0.000 0.460 458 S N 1.026 116.793 115.700 0.112 0.000 2.671 458 S HA 0.879 5.242 4.470 -0.178 0.000 0.299 458 S C -1.691 172.949 174.600 0.067 0.000 1.116 458 S CA -0.755 57.494 58.200 0.081 0.000 0.912 458 S CB 1.903 65.167 63.200 0.106 0.000 1.130 458 S HN 0.584 nan 8.310 nan 0.000 0.501 459 V N 0.526 120.467 119.914 0.044 0.000 2.888 459 V HA 0.800 4.813 4.120 -0.178 0.000 0.309 459 V C -1.138 174.968 176.094 0.020 0.000 1.114 459 V CA -0.282 61.992 62.300 -0.042 0.000 0.940 459 V CB 2.302 33.972 31.823 -0.253 0.000 1.021 459 V HN 1.113 nan 8.190 nan 0.000 0.426 460 S N 5.649 121.366 115.700 0.028 0.000 2.733 460 S HA 0.657 5.020 4.470 -0.178 0.000 0.307 460 S C -1.021 173.682 174.600 0.171 0.000 1.127 460 S CA -0.373 57.954 58.200 0.213 0.000 1.097 460 S CB 0.284 63.690 63.200 0.343 0.000 1.003 460 S HN 0.494 nan 8.310 nan 0.000 0.477 461 F N 3.132 123.135 119.950 0.088 0.000 2.375 461 F HA 0.387 4.808 4.527 -0.177 0.000 0.333 461 F C 1.409 176.790 175.800 -0.698 0.000 1.104 461 F CA -0.291 57.590 58.000 -0.199 0.000 1.149 461 F CB 1.295 40.186 39.000 -0.182 0.000 1.190 461 F HN 0.603 nan 8.300 nan 0.000 0.533 462 S N 1.941 117.097 115.700 -0.907 0.000 2.589 462 S HA 0.070 4.434 4.470 -0.178 0.000 0.265 462 S C 1.292 175.699 174.600 -0.322 0.000 1.342 462 S CA -0.715 56.764 58.200 -1.202 0.000 1.005 462 S CB 0.901 63.576 63.200 -0.874 0.000 0.909 462 S HN 0.843 nan 8.310 nan 0.000 0.555 463 K N 0.497 120.839 120.400 -0.098 0.000 2.259 463 K HA -0.231 3.982 4.320 -0.178 0.000 0.206 463 K C 1.068 177.690 176.600 0.036 0.000 1.044 463 K CA 2.194 58.508 56.287 0.045 0.000 0.931 463 K CB -0.118 32.439 32.500 0.094 0.000 0.726 463 K HN 0.838 nan 8.250 nan 0.000 0.467 464 E N -1.916 118.291 120.200 0.011 0.000 3.029 464 E HA 0.234 4.477 4.350 -0.178 0.000 0.196 464 E C -0.731 175.854 176.600 -0.026 0.000 0.973 464 E CA 0.438 56.849 56.400 0.019 0.000 1.242 464 E CB 0.785 30.517 29.700 0.054 0.000 1.056 464 E HN 0.375 nan 8.360 nan 0.000 0.469 465 A N 0.868 123.647 122.820 -0.068 0.000 2.847 465 A HA -0.303 3.911 4.320 -0.178 0.000 0.263 465 A C 1.268 178.829 177.584 -0.038 0.000 1.391 465 A CA 1.578 53.558 52.037 -0.096 0.000 0.866 465 A CB -1.870 16.885 19.000 -0.408 0.000 1.057 465 A HN 0.354 nan 8.150 nan 0.000 0.673 466 K N -1.976 118.379 120.400 -0.076 0.000 2.228 466 K HA 0.155 4.369 4.320 -0.178 0.000 0.202 466 K C 0.012 176.284 176.600 -0.547 0.000 1.051 466 K CA 1.265 57.395 56.287 -0.261 0.000 0.960 466 K CB 0.031 32.385 32.500 -0.244 0.000 0.743 466 K HN 0.689 nan 8.250 nan 0.000 0.458 467 Y N -0.937 119.327 120.300 -0.061 0.000 2.576 467 Y HA 0.327 4.770 4.550 -0.178 0.000 0.346 467 Y C -0.961 174.871 175.900 -0.113 0.000 1.018 467 Y CA -1.414 56.629 58.100 -0.096 0.000 1.050 467 Y CB 1.630 40.043 38.460 -0.078 0.000 1.280 467 Y HN -0.066 nan 8.280 nan 0.000 0.474 468 Y N -1.028 119.277 120.300 0.009 0.000 2.479 468 Y HA 0.482 4.925 4.550 -0.179 0.000 0.338 468 Y C -1.203 174.734 175.900 0.062 0.000 1.055 468 Y CA -1.434 56.538 58.100 -0.213 0.000 1.023 468 Y CB 1.364 39.256 38.460 -0.947 0.000 1.287 468 Y HN 0.616 nan 8.280 nan 0.000 0.447 469 Q N 3.885 123.837 119.800 0.253 0.000 2.256 469 Q HA 0.547 4.781 4.340 -0.178 0.000 0.254 469 Q C -1.674 174.429 176.000 0.171 0.000 0.916 469 Q CA -0.682 55.225 55.803 0.172 0.000 0.932 469 Q CB 1.244 30.049 28.738 0.110 0.000 1.207 469 Q HN 0.968 nan 8.270 nan 0.000 0.426 470 L N 4.064 125.408 121.223 0.202 0.000 2.307 470 L HA 0.547 4.780 4.340 -0.178 0.000 0.284 470 L C -0.169 176.745 176.870 0.073 0.000 1.023 470 L CA -0.542 54.401 54.840 0.172 0.000 0.810 470 L CB 1.670 43.855 42.059 0.210 0.000 1.231 470 L HN 0.573 nan 8.230 nan 0.000 0.423 471 R N 3.032 123.538 120.500 0.009 0.000 2.360 471 R HA 0.367 4.600 4.340 -0.178 0.000 0.318 471 R C -1.168 174.961 176.300 -0.285 0.000 0.950 471 R CA -0.466 55.455 56.100 -0.298 0.000 0.837 471 R CB 1.409 31.561 30.300 -0.248 0.000 1.165 471 R HN 0.719 nan 8.270 nan 0.000 0.458 472 c N 3.635 121.952 118.600 -0.473 0.000 2.285 472 c HA 0.434 4.898 4.570 -0.178 0.000 0.335 472 c C 0.771 174.631 174.090 -0.383 0.000 1.267 472 c CA -0.328 55.626 56.329 -0.624 0.000 1.762 472 c CB 0.725 42.843 42.510 -0.652 0.000 2.365 472 c HN 0.946 nan 8.230 nan 0.000 0.527 473 S N 3.374 118.936 115.700 -0.230 0.000 2.539 473 S HA 0.544 4.907 4.470 -0.178 0.000 0.221 473 S C 0.552 175.105 174.600 -0.078 0.000 0.987 473 S CA 0.364 58.495 58.200 -0.116 0.000 0.929 473 S CB 0.283 63.442 63.200 -0.068 0.000 0.832 473 S HN 1.453 nan 8.310 nan 0.000 0.492 474 G N 1.546 110.288 108.800 -0.097 0.000 2.336 474 G HA2 0.292 4.145 3.960 -0.178 0.000 0.300 474 G HA3 0.292 4.145 3.960 -0.178 0.000 0.300 474 G C -3.153 171.721 174.900 -0.043 0.000 1.375 474 G CA -0.771 44.313 45.100 -0.027 0.000 0.885 474 G HN -0.150 nan 8.290 nan 0.000 0.599 475 P HA 0.146 nan 4.420 nan 0.000 0.222 475 P C 1.517 178.830 177.300 0.022 0.000 1.153 475 P CA 1.447 64.573 63.100 0.044 0.000 0.798 475 P CB 0.176 31.898 31.700 0.035 0.000 0.796 476 G N 0.334 109.079 108.800 -0.091 0.000 2.553 476 G HA2 0.283 4.137 3.960 -0.178 0.000 0.278 476 G HA3 0.283 4.137 3.960 -0.178 0.000 0.278 476 G C -0.470 174.183 174.900 -0.412 0.000 1.349 476 G CA -0.414 44.551 45.100 -0.226 0.000 1.037 476 G HN -0.067 nan 8.290 nan 0.000 0.508 477 L N 1.137 122.063 121.223 -0.494 0.000 2.490 477 L HA 0.202 4.436 4.340 -0.178 0.000 0.274 477 L C -1.704 175.021 176.870 -0.240 0.000 1.201 477 L CA -1.558 52.983 54.840 -0.498 0.000 0.869 477 L CB 0.163 42.007 42.059 -0.358 0.000 1.123 477 L HN 0.228 nan 8.230 nan 0.000 0.484 478 P HA 0.024 nan 4.420 nan 0.000 0.263 478 P C -0.714 176.548 177.300 -0.064 0.000 1.175 478 P CA 0.161 63.211 63.100 -0.085 0.000 0.761 478 P CB 0.474 32.217 31.700 0.071 0.000 0.794 479 L N 5.192 126.296 121.223 -0.199 0.000 2.410 479 L HA 0.485 4.719 4.340 -0.178 0.000 0.270 479 L C -1.720 174.999 176.870 -0.251 0.000 0.983 479 L CA -0.615 54.158 54.840 -0.112 0.000 0.822 479 L CB 1.195 43.194 42.059 -0.099 0.000 1.285 479 L HN 0.249 nan 8.230 nan 0.000 0.409 480 Y N 2.863 123.115 120.300 -0.080 0.000 2.328 480 Y HA 0.697 5.140 4.550 -0.179 0.000 0.336 480 Y C 0.343 176.129 175.900 -0.190 0.000 0.960 480 Y CA -0.504 57.524 58.100 -0.121 0.000 1.134 480 Y CB 2.119 40.477 38.460 -0.171 0.000 1.166 480 Y HN 0.666 nan 8.280 nan 0.000 0.464 481 T N 1.577 116.112 114.554 -0.031 0.000 2.906 481 T HA 0.643 4.886 4.350 -0.178 0.000 0.295 481 T C -1.329 173.231 174.700 -0.233 0.000 1.061 481 T CA -0.940 61.070 62.100 -0.151 0.000 1.000 481 T CB 1.799 70.612 68.868 -0.093 0.000 1.103 481 T HN 0.523 nan 8.240 nan 0.000 0.486 482 L N 2.119 123.085 121.223 -0.429 0.000 2.329 482 L HA 0.555 4.788 4.340 -0.178 0.000 0.279 482 L C -0.720 175.755 176.870 -0.658 0.000 1.014 482 L CA -0.752 53.875 54.840 -0.355 0.000 0.814 482 L CB 1.380 43.328 42.059 -0.185 0.000 1.257 482 L HN 0.840 nan 8.230 nan 0.000 0.424 483 H N 1.710 120.575 119.070 -0.341 0.000 2.768 483 H HA 0.206 4.655 4.556 -0.178 0.000 0.371 483 H C -0.917 174.177 175.328 -0.390 0.000 1.151 483 H CA -0.566 55.151 56.048 -0.552 0.000 1.165 483 H CB 2.504 31.506 29.762 -1.266 0.000 1.722 483 H HN 0.430 nan 8.280 nan 0.000 0.543 484 S N 0.772 116.411 115.700 -0.102 0.000 2.457 484 S HA 0.108 4.471 4.470 -0.178 0.000 0.289 484 S C 1.076 175.628 174.600 -0.081 0.000 1.163 484 S CA -0.378 57.767 58.200 -0.092 0.000 1.078 484 S CB 0.579 63.767 63.200 -0.019 0.000 0.987 484 S HN 0.702 nan 8.310 nan 0.000 0.482 485 S N 4.024 119.694 115.700 -0.051 0.000 2.558 485 S HA -0.018 4.346 4.470 -0.178 0.000 0.217 485 S C 1.597 176.228 174.600 0.052 0.000 0.975 485 S CA 0.476 58.768 58.200 0.153 0.000 0.912 485 S CB -0.005 63.338 63.200 0.238 0.000 0.776 485 S HN 0.630 nan 8.310 nan 0.000 0.526 486 V N 3.334 123.230 119.914 -0.031 0.000 2.379 486 V HA -0.110 3.903 4.120 -0.178 0.000 0.245 486 V C 1.572 177.663 176.094 -0.005 0.000 1.044 486 V CA 2.205 64.495 62.300 -0.017 0.000 1.036 486 V CB -0.601 31.196 31.823 -0.043 0.000 0.664 486 V HN 0.810 nan 8.190 nan 0.000 0.453 487 N N -2.492 116.204 118.700 -0.007 0.000 2.171 487 N HA 0.091 4.724 4.740 -0.178 0.000 0.212 487 N C 0.607 176.120 175.510 0.005 0.000 1.184 487 N CA 0.583 53.632 53.050 -0.002 0.000 0.888 487 N CB 0.280 38.766 38.487 -0.002 0.000 1.038 487 N HN 0.363 nan 8.380 nan 0.000 0.517 488 D N -0.330 120.085 120.400 0.025 0.000 3.028 488 D HA -0.217 4.316 4.640 -0.178 0.000 0.211 488 D C -0.382 175.950 176.300 0.053 0.000 1.136 488 D CA 1.529 55.562 54.000 0.054 0.000 0.987 488 D CB -1.063 39.746 40.800 0.015 0.000 1.128 488 D HN 0.757 nan 8.370 nan 0.000 0.406 489 K N 0.792 121.213 120.400 0.035 0.000 2.258 489 K HA 0.469 4.683 4.320 -0.178 0.000 0.264 489 K C 0.844 177.482 176.600 0.063 0.000 1.007 489 K CA -0.009 56.301 56.287 0.040 0.000 0.941 489 K CB 0.705 33.211 32.500 0.011 0.000 0.966 489 K HN -0.016 nan 8.250 nan 0.000 0.480 490 G N 1.800 110.626 108.800 0.044 0.000 2.406 490 G HA2 0.208 4.062 3.960 -0.178 0.000 0.251 490 G HA3 0.208 4.062 3.960 -0.178 0.000 0.251 490 G C 0.357 175.163 174.900 -0.156 0.000 1.271 490 G CA -0.780 44.243 45.100 -0.128 0.000 0.859 490 G HN 0.632 nan 8.290 nan 0.000 0.540 491 L N 1.547 122.626 121.223 -0.239 0.000 2.185 491 L HA 0.328 4.561 4.340 -0.178 0.000 0.198 491 L C 1.581 178.374 176.870 -0.128 0.000 1.079 491 L CA 0.710 55.474 54.840 -0.127 0.000 0.780 491 L CB -0.156 41.858 42.059 -0.076 0.000 0.955 491 L HN 0.716 nan 8.230 nan 0.000 0.462 492 R N -1.125 119.258 120.500 -0.194 0.000 2.692 492 R HA 0.457 4.690 4.340 -0.178 0.000 0.269 492 R C -1.602 174.574 176.300 -0.208 0.000 1.030 492 R CA -0.808 55.195 56.100 -0.161 0.000 0.882 492 R CB 1.667 31.899 30.300 -0.113 0.000 1.250 492 R HN -0.247 nan 8.270 nan 0.000 0.465 493 V N 3.596 123.415 119.914 -0.159 0.000 2.389 493 V HA 0.132 4.146 4.120 -0.178 0.000 0.264 493 V C 1.374 177.343 176.094 -0.209 0.000 1.049 493 V CA -0.283 61.925 62.300 -0.153 0.000 0.932 493 V CB 0.789 32.556 31.823 -0.092 0.000 1.011 493 V HN 0.678 nan 8.190 nan 0.000 0.475 494 L N 2.680 123.710 121.223 -0.321 0.000 2.127 494 L HA 0.202 4.435 4.340 -0.178 0.000 0.203 494 L C 0.886 177.503 176.870 -0.422 0.000 1.080 494 L CA 0.960 55.431 54.840 -0.616 0.000 0.768 494 L CB 0.201 41.553 42.059 -1.179 0.000 0.924 494 L HN 0.683 nan 8.230 nan 0.000 0.444 495 E N -0.376 119.714 120.200 -0.182 0.000 2.311 495 E HA 0.095 4.338 4.350 -0.178 0.000 0.281 495 E C -1.113 175.532 176.600 0.075 0.000 0.905 495 E CA -0.376 56.021 56.400 -0.005 0.000 0.778 495 E CB 1.141 30.846 29.700 0.010 0.000 1.240 495 E HN 0.147 nan 8.360 nan 0.000 0.410 496 D N 3.125 123.550 120.400 0.041 0.000 2.469 496 D HA 0.114 4.647 4.640 -0.178 0.000 0.213 496 D C -0.320 175.994 176.300 0.022 0.000 1.135 496 D CA -0.252 53.763 54.000 0.025 0.000 0.834 496 D CB -0.062 40.734 40.800 -0.006 0.000 1.009 496 D HN 0.464 nan 8.370 nan 0.000 0.507 497 N N 0.518 119.246 118.700 0.047 0.000 2.727 497 N HA -0.184 4.449 4.740 -0.178 0.000 0.249 497 N C 0.635 176.154 175.510 0.016 0.000 1.048 497 N CA 0.897 53.971 53.050 0.040 0.000 0.714 497 N CB -1.128 37.380 38.487 0.034 0.000 0.959 497 N HN 0.451 nan 8.380 nan 0.000 0.544 498 S N -1.210 114.501 115.700 0.017 0.000 2.414 498 S HA 0.080 4.443 4.470 -0.178 0.000 0.227 498 S C 2.135 176.750 174.600 0.025 0.000 1.022 498 S CA 0.634 58.840 58.200 0.010 0.000 0.958 498 S CB -0.018 63.186 63.200 0.007 0.000 0.797 498 S HN 0.525 nan 8.310 nan 0.000 0.493 499 A N 2.441 125.284 122.820 0.039 0.000 1.892 499 A HA -0.059 4.154 4.320 -0.178 0.000 0.218 499 A C 2.213 179.842 177.584 0.075 0.000 1.188 499 A CA 1.802 53.871 52.037 0.054 0.000 0.631 499 A CB -0.986 18.048 19.000 0.056 0.000 0.822 499 A HN 0.479 nan 8.150 nan 0.000 0.447 500 L N 0.276 121.547 121.223 0.079 0.000 2.046 500 L HA -0.157 4.077 4.340 -0.178 0.000 0.208 500 L C 1.930 178.842 176.870 0.069 0.000 1.077 500 L CA 2.850 57.755 54.840 0.109 0.000 0.747 500 L CB -0.757 41.365 42.059 0.105 0.000 0.896 500 L HN 0.508 nan 8.230 nan 0.000 0.432 501 D N -0.883 119.526 120.400 0.016 0.000 2.182 501 D HA -0.221 4.312 4.640 -0.178 0.000 0.201 501 D C 2.094 178.402 176.300 0.013 0.000 0.986 501 D CA 1.399 55.390 54.000 -0.014 0.000 0.847 501 D CB 0.087 40.866 40.800 -0.035 0.000 0.942 501 D HN 0.360 nan 8.370 nan 0.000 0.467 502 K N -0.533 119.890 120.400 0.037 0.000 1.985 502 K HA -0.098 4.116 4.320 -0.178 0.000 0.210 502 K C 2.298 178.945 176.600 0.078 0.000 1.047 502 K CA 1.330 57.645 56.287 0.048 0.000 0.932 502 K CB -0.167 32.363 32.500 0.050 0.000 0.716 502 K HN 0.216 nan 8.250 nan 0.000 0.439 503 M N 0.395 120.072 119.600 0.128 0.000 2.144 503 M HA -0.194 4.179 4.480 -0.178 0.000 0.260 503 M C 1.732 178.140 176.300 0.179 0.000 1.067 503 M CA 1.202 56.635 55.300 0.222 0.000 1.095 503 M CB -0.225 32.602 32.600 0.378 0.000 1.365 503 M HN 0.080 nan 8.290 nan 0.000 0.406 504 L N 0.111 121.371 121.223 0.063 0.000 2.376 504 L HA -0.098 4.135 4.340 -0.178 0.000 0.219 504 L C 2.415 179.276 176.870 -0.015 0.000 1.133 504 L CA 1.380 56.191 54.840 -0.048 0.000 0.816 504 L CB -0.982 41.029 42.059 -0.081 0.000 0.933 504 L HN 0.300 nan 8.230 nan 0.000 0.449 505 Q N -0.745 119.065 119.800 0.017 0.000 2.248 505 Q HA -0.244 3.989 4.340 -0.178 0.000 0.208 505 Q C 1.646 177.662 176.000 0.027 0.000 0.984 505 Q CA 1.507 57.319 55.803 0.016 0.000 0.875 505 Q CB -0.265 28.487 28.738 0.024 0.000 0.910 505 Q HN 0.663 nan 8.270 nan 0.000 0.433 506 N N -0.553 118.176 118.700 0.048 0.000 2.220 506 N HA 0.054 4.687 4.740 -0.178 0.000 0.195 506 N C -0.500 175.050 175.510 0.066 0.000 1.123 506 N CA -0.188 52.901 53.050 0.065 0.000 0.874 506 N CB 1.098 39.641 38.487 0.093 0.000 0.995 506 N HN -0.088 nan 8.380 nan 0.000 0.498 507 V N 1.596 121.537 119.914 0.043 0.000 2.398 507 V HA 0.274 4.287 4.120 -0.178 0.000 0.286 507 V C -0.654 175.453 176.094 0.022 0.000 1.026 507 V CA -0.578 61.748 62.300 0.044 0.000 0.868 507 V CB 1.528 33.358 31.823 0.011 0.000 0.982 507 V HN 0.113 nan 8.190 nan 0.000 0.443 508 Q N 7.112 126.944 119.800 0.055 0.000 2.465 508 Q HA 0.236 4.469 4.340 -0.178 0.000 0.237 508 Q C -0.208 175.793 176.000 0.003 0.000 1.288 508 Q CA 0.074 55.898 55.803 0.036 0.000 0.888 508 Q CB 0.235 29.039 28.738 0.111 0.000 1.570 508 Q HN 0.632 nan 8.270 nan 0.000 0.532 509 M N 3.402 122.977 119.600 -0.041 0.000 2.247 509 M HA 0.337 4.710 4.480 -0.178 0.000 0.326 509 M C -1.913 174.336 176.300 -0.084 0.000 1.134 509 M CA -2.374 52.889 55.300 -0.062 0.000 1.136 509 M CB -0.066 32.492 32.600 -0.070 0.000 1.454 509 M HN 0.310 nan 8.290 nan 0.000 0.467 510 P HA 0.251 nan 4.420 nan 0.000 0.277 510 P C -0.799 176.427 177.300 -0.122 0.000 1.271 510 P CA -0.321 62.703 63.100 -0.128 0.000 0.795 510 P CB 0.556 32.165 31.700 -0.153 0.000 1.101 511 S N -1.506 114.105 115.700 -0.149 0.000 2.715 511 S HA 0.623 4.986 4.470 -0.178 0.000 0.307 511 S C -0.698 173.811 174.600 -0.151 0.000 1.119 511 S CA -0.823 57.302 58.200 -0.126 0.000 0.937 511 S CB 1.876 65.002 63.200 -0.124 0.000 1.150 511 S HN 0.484 nan 8.310 nan 0.000 0.521 512 K N 0.251 120.584 120.400 -0.112 0.000 2.270 512 K HA 0.496 4.709 4.320 -0.178 0.000 0.255 512 K C -1.505 175.035 176.600 -0.101 0.000 0.936 512 K CA -0.598 55.625 56.287 -0.106 0.000 0.809 512 K CB 1.314 33.777 32.500 -0.061 0.000 1.131 512 K HN 0.604 nan 8.250 nan 0.000 0.427 513 K N 5.154 125.486 120.400 -0.112 0.000 2.367 513 K HA 0.291 4.505 4.320 -0.178 0.000 0.263 513 K C -1.522 175.044 176.600 -0.058 0.000 1.000 513 K CA -0.456 55.781 56.287 -0.085 0.000 0.891 513 K CB 0.810 33.244 32.500 -0.111 0.000 1.117 513 K HN 0.550 nan 8.250 nan 0.000 0.443 514 L N 4.288 125.491 121.223 -0.033 0.000 2.294 514 L HA 0.498 4.731 4.340 -0.178 0.000 0.283 514 L C -1.240 175.645 176.870 0.025 0.000 1.015 514 L CA -0.183 54.663 54.840 0.011 0.000 0.831 514 L CB 1.122 43.238 42.059 0.095 0.000 1.217 514 L HN 0.872 nan 8.230 nan 0.000 0.420 515 D N 2.763 123.002 120.400 -0.268 0.000 2.825 515 D HA 0.523 5.057 4.640 -0.178 0.000 0.327 515 D C -1.423 174.477 176.300 -0.667 0.000 1.277 515 D CA -0.086 53.675 54.000 -0.397 0.000 0.950 515 D CB 1.679 42.228 40.800 -0.418 0.000 1.438 515 D HN 0.208 nan 8.370 nan 0.000 0.526 516 F N -0.377 119.179 119.950 -0.655 0.000 2.629 516 F HA 0.791 5.211 4.527 -0.178 0.000 0.316 516 F C -0.927 174.933 175.800 0.100 0.000 1.081 516 F CA -1.091 56.617 58.000 -0.488 0.000 0.954 516 F CB 0.890 39.094 39.000 -1.325 0.000 1.337 516 F HN 0.318 nan 8.300 nan 0.000 0.474 517 I N -0.262 120.553 120.570 0.408 0.000 2.934 517 I HA 0.668 4.731 4.170 -0.178 0.000 0.306 517 I C -1.409 174.934 176.117 0.375 0.000 1.110 517 I CA -1.302 60.187 61.300 0.316 0.000 1.019 517 I CB 2.468 40.638 38.000 0.283 0.000 1.227 517 I HN 0.621 nan 8.210 nan 0.000 0.434 518 I N 4.599 125.327 120.570 0.264 0.000 2.321 518 I HA 0.456 4.519 4.170 -0.178 0.000 0.291 518 I C -0.739 175.509 176.117 0.218 0.000 0.998 518 I CA -0.340 61.094 61.300 0.223 0.000 1.227 518 I CB 1.257 39.354 38.000 0.161 0.000 1.368 518 I HN 0.333 nan 8.210 nan 0.000 0.466 519 L N 6.367 127.768 121.223 0.297 0.000 2.410 519 L HA 0.462 4.695 4.340 -0.178 0.000 0.270 519 L C 0.064 177.070 176.870 0.226 0.000 0.983 519 L CA -0.908 54.096 54.840 0.273 0.000 0.822 519 L CB 1.626 43.901 42.059 0.359 0.000 1.285 519 L HN 0.582 nan 8.230 nan 0.000 0.409 520 N N 2.786 121.561 118.700 0.124 0.000 2.707 520 N HA -0.221 4.412 4.740 -0.178 0.000 0.253 520 N C -0.030 175.513 175.510 0.056 0.000 0.998 520 N CA 1.300 54.396 53.050 0.077 0.000 0.751 520 N CB -0.688 37.842 38.487 0.072 0.000 0.920 520 N HN 0.836 nan 8.380 nan 0.000 0.539 521 E N -2.471 117.760 120.200 0.052 0.000 2.494 521 E HA -0.247 3.997 4.350 -0.178 0.000 0.249 521 E C -0.688 175.903 176.600 -0.015 0.000 1.184 521 E CA 1.256 57.671 56.400 0.024 0.000 0.727 521 E CB -1.303 28.405 29.700 0.012 0.000 1.281 521 E HN 0.450 nan 8.360 nan 0.000 0.405 522 T N 0.442 114.979 114.554 -0.029 0.000 2.841 522 T HA 0.379 4.623 4.350 -0.178 0.000 0.283 522 T C -0.091 174.415 174.700 -0.324 0.000 1.000 522 T CA -0.927 61.048 62.100 -0.209 0.000 0.977 522 T CB 1.645 70.337 68.868 -0.294 0.000 0.979 522 T HN 0.003 nan 8.240 nan 0.000 0.446 523 K N 2.034 122.193 120.400 -0.402 0.000 2.276 523 K HA 0.484 4.697 4.320 -0.178 0.000 0.283 523 K C -1.116 175.176 176.600 -0.512 0.000 1.044 523 K CA -0.240 55.839 56.287 -0.347 0.000 0.944 523 K CB 0.473 32.678 32.500 -0.492 0.000 1.012 523 K HN 0.402 nan 8.250 nan 0.000 0.472 524 F N 1.929 121.926 119.950 0.077 0.000 2.507 524 F HA 0.303 4.722 4.527 -0.180 0.000 0.328 524 F C -0.653 175.190 175.800 0.070 0.000 1.136 524 F CA -0.819 57.217 58.000 0.060 0.000 0.930 524 F CB 0.940 39.977 39.000 0.062 0.000 1.166 524 F HN 0.440 nan 8.300 nan 0.000 0.436 525 W N 3.927 125.324 121.300 0.161 0.000 2.313 525 W HA 0.523 5.072 4.660 -0.185 0.000 0.328 525 W C -0.565 176.065 176.519 0.185 0.000 1.197 525 W CA -0.580 56.872 57.345 0.178 0.000 1.235 525 W CB 0.631 30.149 29.460 0.098 0.000 1.158 525 W HN 0.456 nan 8.180 nan 0.000 0.578 526 Y N -0.256 120.331 120.300 0.478 0.000 2.581 526 Y HA 0.674 5.111 4.550 -0.189 0.000 0.345 526 Y C -0.764 175.345 175.900 0.350 0.000 1.036 526 Y CA -1.855 56.528 58.100 0.471 0.000 1.042 526 Y CB 1.140 40.035 38.460 0.725 0.000 1.289 526 Y HN 0.562 nan 8.280 nan 0.000 0.471 527 Q N 2.098 122.113 119.800 0.357 0.000 2.413 527 Q HA 0.765 4.999 4.340 -0.178 0.000 0.276 527 Q C -1.731 174.368 176.000 0.165 0.000 1.099 527 Q CA -1.177 54.730 55.803 0.173 0.000 0.814 527 Q CB 3.242 32.043 28.738 0.106 0.000 1.379 527 Q HN 0.874 nan 8.270 nan 0.000 0.436 528 M N 2.296 121.922 119.600 0.044 0.000 2.263 528 M HA 0.416 4.789 4.480 -0.178 0.000 0.295 528 M C -1.252 174.965 176.300 -0.139 0.000 1.028 528 M CA -0.903 54.351 55.300 -0.077 0.000 0.921 528 M CB 2.167 34.676 32.600 -0.151 0.000 1.601 528 M HN 0.593 nan 8.290 nan 0.000 0.440 529 I N 5.270 125.754 120.570 -0.142 0.000 2.291 529 I HA 0.317 4.380 4.170 -0.178 0.000 0.292 529 I C -0.405 175.561 176.117 -0.252 0.000 1.064 529 I CA -0.169 61.027 61.300 -0.174 0.000 1.269 529 I CB -0.038 37.880 38.000 -0.136 0.000 1.418 529 I HN 0.633 nan 8.210 nan 0.000 0.485 530 L N 8.451 129.479 121.223 -0.325 0.000 2.309 530 L HA 0.446 4.680 4.340 -0.178 0.000 0.282 530 L C -2.165 174.518 176.870 -0.313 0.000 1.036 530 L CA -1.867 52.696 54.840 -0.462 0.000 0.806 530 L CB 1.188 42.799 42.059 -0.746 0.000 1.220 530 L HN 0.257 nan 8.230 nan 0.000 0.429 531 P HA 0.040 nan 4.420 nan 0.000 0.268 531 P C -2.424 174.833 177.300 -0.071 0.000 1.208 531 P CA -0.806 62.209 63.100 -0.142 0.000 0.777 531 P CB -0.293 31.340 31.700 -0.110 0.000 0.875 532 P HA -0.090 nan 4.420 nan 0.000 0.267 532 P C -0.047 177.261 177.300 0.014 0.000 1.200 532 P CA 0.731 63.768 63.100 -0.104 0.000 0.772 532 P CB -0.034 31.616 31.700 -0.083 0.000 0.855 533 H N -1.571 117.537 119.070 0.062 0.000 2.791 533 H HA -0.203 4.247 4.556 -0.177 0.000 0.302 533 H C 0.070 175.462 175.328 0.107 0.000 1.198 533 H CA 0.124 56.214 56.048 0.070 0.000 1.145 533 H CB -2.286 27.507 29.762 0.051 0.000 1.385 533 H HN 0.412 nan 8.280 nan 0.000 0.409 534 F N 2.589 122.539 119.950 -0.001 0.000 2.593 534 F HA 0.100 4.526 4.527 -0.167 0.000 0.393 534 F C 0.559 176.390 175.800 0.052 0.000 1.037 534 F CA -0.034 57.938 58.000 -0.047 0.000 1.195 534 F CB 0.473 39.335 39.000 -0.229 0.000 1.034 534 F HN 0.126 nan 8.300 nan 0.000 0.552 535 D N 5.790 125.864 120.400 -0.544 0.000 2.441 535 D HA 0.143 4.676 4.640 -0.178 0.000 0.231 535 D C 0.528 176.411 176.300 -0.695 0.000 1.073 535 D CA -0.568 53.162 54.000 -0.451 0.000 0.850 535 D CB 1.208 41.912 40.800 -0.161 0.000 1.062 535 D HN 0.609 nan 8.370 nan 0.000 0.524 536 K N 0.432 120.430 120.400 -0.671 0.000 2.519 536 K HA -0.093 4.120 4.320 -0.178 0.000 0.196 536 K C 1.246 177.833 176.600 -0.021 0.000 1.041 536 K CA 0.853 56.954 56.287 -0.310 0.000 0.954 536 K CB -0.152 32.341 32.500 -0.012 0.000 0.774 536 K HN 0.155 nan 8.250 nan 0.000 0.480 537 S N -1.056 114.591 115.700 -0.088 0.000 2.556 537 S HA 0.166 4.529 4.470 -0.178 0.000 0.216 537 S C 0.472 175.029 174.600 -0.072 0.000 0.970 537 S CA -0.628 57.547 58.200 -0.043 0.000 0.912 537 S CB 0.064 63.235 63.200 -0.047 0.000 0.790 537 S HN 0.199 nan 8.310 nan 0.000 0.504 538 K N 1.150 121.477 120.400 -0.122 0.000 2.210 538 K HA 0.417 4.631 4.320 -0.178 0.000 0.236 538 K C -0.783 175.723 176.600 -0.157 0.000 1.016 538 K CA -0.736 55.416 56.287 -0.224 0.000 0.913 538 K CB 0.685 32.906 32.500 -0.464 0.000 1.141 538 K HN -0.058 nan 8.250 nan 0.000 0.462 539 K N 2.478 122.737 120.400 -0.235 0.000 2.464 539 K HA 0.229 4.443 4.320 -0.178 0.000 0.252 539 K C -1.133 175.362 176.600 -0.176 0.000 1.000 539 K CA -0.381 55.844 56.287 -0.104 0.000 0.951 539 K CB 0.661 33.113 32.500 -0.079 0.000 1.183 539 K HN 0.428 nan 8.250 nan 0.000 0.445 540 Y N 2.874 123.201 120.300 0.047 0.000 2.301 540 Y HA 0.232 4.690 4.550 -0.153 0.000 0.325 540 Y C -1.638 174.203 175.900 -0.098 0.000 1.203 540 Y CA -2.034 56.063 58.100 -0.004 0.000 1.255 540 Y CB 0.479 38.984 38.460 0.074 0.000 1.232 540 Y HN 0.401 nan 8.280 nan 0.000 0.501 541 P HA 0.179 nan 4.420 nan 0.000 0.275 541 P C -1.120 176.014 177.300 -0.277 0.000 1.228 541 P CA -0.227 62.612 63.100 -0.435 0.000 0.786 541 P CB 1.395 32.490 31.700 -1.009 0.000 0.927 542 L N 3.247 124.345 121.223 -0.208 0.000 2.362 542 L HA 0.493 4.727 4.340 -0.178 0.000 0.275 542 L C -0.988 176.020 176.870 0.230 0.000 0.998 542 L CA -1.216 53.642 54.840 0.030 0.000 0.820 542 L CB 1.690 43.796 42.059 0.078 0.000 1.270 542 L HN 0.179 nan 8.230 nan 0.000 0.415 543 L N 5.129 126.514 121.223 0.270 0.000 2.282 543 L HA 0.490 4.724 4.340 -0.178 0.000 0.288 543 L C -1.122 175.963 176.870 0.359 0.000 1.033 543 L CA -0.203 54.869 54.840 0.386 0.000 0.807 543 L CB 1.560 43.815 42.059 0.328 0.000 1.209 543 L HN 0.587 nan 8.230 nan 0.000 0.423 544 L N 5.129 126.621 121.223 0.447 0.000 2.255 544 L HA 0.407 4.641 4.340 -0.178 0.000 0.289 544 L C -0.610 176.491 176.870 0.384 0.000 1.046 544 L CA 0.114 55.205 54.840 0.417 0.000 0.816 544 L CB 0.686 43.043 42.059 0.496 0.000 1.197 544 L HN 0.596 nan 8.230 nan 0.000 0.427 545 D N 4.081 124.676 120.400 0.325 0.000 2.313 545 D HA 0.272 4.806 4.640 -0.178 0.000 0.239 545 D C -1.104 175.281 176.300 0.142 0.000 1.142 545 D CA 0.101 54.222 54.000 0.202 0.000 0.847 545 D CB 1.469 42.434 40.800 0.276 0.000 1.082 545 D HN 0.307 nan 8.370 nan 0.000 0.480 546 V N 6.270 126.198 119.914 0.023 0.000 2.656 546 V HA 0.405 4.419 4.120 -0.178 0.000 0.307 546 V C -1.068 175.142 176.094 0.193 0.000 1.051 546 V CA -0.493 61.895 62.300 0.147 0.000 0.893 546 V CB 1.720 33.647 31.823 0.174 0.000 0.999 546 V HN 0.614 nan 8.190 nan 0.000 0.426 547 Y N 5.646 126.029 120.300 0.137 0.000 3.127 547 Y HA 0.554 4.995 4.550 -0.182 0.000 0.196 547 Y C 1.526 177.575 175.900 0.248 0.000 0.920 547 Y CA 1.294 59.503 58.100 0.183 0.000 1.664 547 Y CB -0.033 38.515 38.460 0.147 0.000 1.399 547 Y HN 1.445 nan 8.280 nan 0.000 0.435 548 A N 0.897 123.764 122.820 0.078 0.000 2.861 548 A HA -0.134 4.079 4.320 -0.178 0.000 0.261 548 A C 0.981 178.406 177.584 -0.266 0.000 1.351 548 A CA 1.137 53.166 52.037 -0.013 0.000 0.904 548 A CB -2.417 16.712 19.000 0.214 0.000 1.076 548 A HN 1.010 nan 8.150 nan 0.000 0.729 549 G N -1.071 107.280 108.800 -0.749 0.000 2.562 549 G HA2 0.520 4.373 3.960 -0.178 0.000 0.275 549 G HA3 0.520 4.373 3.960 -0.178 0.000 0.275 549 G C -2.356 172.072 174.900 -0.787 0.000 1.196 549 G CA -1.142 43.191 45.100 -1.278 0.000 0.908 549 G HN 0.245 nan 8.290 nan 0.000 0.524 550 P HA 0.039 nan 4.420 nan 0.000 0.260 550 P C 0.610 177.650 177.300 -0.434 0.000 1.172 550 P CA 0.259 62.972 63.100 -0.645 0.000 0.760 550 P CB 0.543 31.421 31.700 -1.369 0.000 0.773 551 C N 2.580 121.705 119.300 -0.291 0.000 4.465 551 C HA -0.161 4.193 4.460 -0.178 0.000 0.274 551 C C 1.007 175.915 174.990 -0.138 0.000 1.337 551 C CA 1.121 59.969 59.018 -0.283 0.000 1.822 551 C CB -2.675 24.805 27.740 -0.433 0.000 1.357 551 C HN 0.793 nan 8.230 nan 0.000 0.753 552 S N 0.171 115.723 115.700 -0.246 0.000 2.593 552 S HA 0.511 4.875 4.470 -0.178 0.000 0.269 552 S C -0.609 174.005 174.600 0.022 0.000 1.334 552 S CA 0.178 58.208 58.200 -0.283 0.000 1.015 552 S CB 1.569 64.223 63.200 -0.909 0.000 0.912 552 S HN 0.791 nan 8.310 nan 0.000 0.541 553 Q N 0.163 120.082 119.800 0.198 0.000 2.269 553 Q HA 0.373 4.606 4.340 -0.178 0.000 0.263 553 Q C -0.656 175.482 176.000 0.230 0.000 0.983 553 Q CA -0.655 55.295 55.803 0.245 0.000 0.777 553 Q CB 1.131 30.087 28.738 0.364 0.000 1.273 553 Q HN 0.708 nan 8.270 nan 0.000 0.440 554 K N 0.986 121.506 120.400 0.200 0.000 2.412 554 K HA 0.336 4.549 4.320 -0.178 0.000 0.202 554 K C -0.426 176.278 176.600 0.173 0.000 1.102 554 K CA 0.284 56.694 56.287 0.205 0.000 1.027 554 K CB 1.579 34.221 32.500 0.238 0.000 0.931 554 K HN 0.515 nan 8.250 nan 0.000 0.557 555 A N 2.931 125.853 122.820 0.169 0.000 2.273 555 A HA 0.435 4.648 4.320 -0.178 0.000 0.320 555 A C -0.718 176.917 177.584 0.085 0.000 1.358 555 A CA -0.441 51.688 52.037 0.154 0.000 0.910 555 A CB 0.117 19.255 19.000 0.230 0.000 1.159 555 A HN 0.241 nan 8.150 nan 0.000 0.526 556 D N 0.043 120.473 120.400 0.050 0.000 2.812 556 D HA 0.407 4.941 4.640 -0.178 0.000 0.318 556 D C 0.452 176.754 176.300 0.003 0.000 1.234 556 D CA 0.329 54.343 54.000 0.024 0.000 0.989 556 D CB 0.170 40.991 40.800 0.034 0.000 1.442 556 D HN 0.186 nan 8.370 nan 0.000 0.537 557 T N -2.442 112.129 114.554 0.027 0.000 3.105 557 T HA 0.314 4.557 4.350 -0.178 0.000 0.253 557 T C 0.495 175.163 174.700 -0.053 0.000 1.047 557 T CA -0.330 61.786 62.100 0.028 0.000 0.944 557 T CB -0.559 68.372 68.868 0.105 0.000 1.016 557 T HN 0.263 nan 8.240 nan 0.000 0.544 558 V N 2.603 122.388 119.914 -0.215 0.000 2.637 558 V HA 0.318 4.332 4.120 -0.178 0.000 0.296 558 V C 0.088 176.129 176.094 -0.088 0.000 1.046 558 V CA -0.939 61.197 62.300 -0.275 0.000 1.066 558 V CB 0.100 31.634 31.823 -0.481 0.000 0.968 558 V HN 0.536 nan 8.190 nan 0.000 0.483 559 F N 6.153 126.009 119.950 -0.156 0.000 2.427 559 F HA 0.556 4.997 4.527 -0.142 0.000 0.352 559 F C 0.514 176.258 175.800 -0.093 0.000 1.100 559 F CA -0.143 57.789 58.000 -0.113 0.000 1.191 559 F CB 0.349 39.291 39.000 -0.098 0.000 1.128 559 F HN 0.411 nan 8.300 nan 0.000 0.533 560 R N 6.535 126.532 120.500 -0.837 0.000 2.621 560 R HA 0.500 4.734 4.340 -0.178 0.000 0.284 560 R C -1.593 174.295 176.300 -0.687 0.000 0.998 560 R CA -0.977 54.804 56.100 -0.532 0.000 0.895 560 R CB 2.035 32.174 30.300 -0.269 0.000 1.195 560 R HN 0.672 nan 8.270 nan 0.000 0.450 561 L N 4.589 125.614 121.223 -0.330 0.000 2.335 561 L HA 0.374 4.607 4.340 -0.178 0.000 0.268 561 L C -0.572 176.316 176.870 0.029 0.000 1.037 561 L CA -0.668 54.035 54.840 -0.228 0.000 0.895 561 L CB 0.291 42.340 42.059 -0.017 0.000 1.266 561 L HN 0.724 nan 8.230 nan 0.000 0.439 562 N N 0.066 118.708 118.700 -0.097 0.000 3.343 562 N HA 0.176 4.809 4.740 -0.178 0.000 0.330 562 N C 0.289 175.481 175.510 -0.530 0.000 1.560 562 N CA -0.884 52.031 53.050 -0.226 0.000 0.752 562 N CB 0.219 38.686 38.487 -0.033 0.000 1.863 562 N HN 0.254 nan 8.380 nan 0.000 0.636 563 W N 0.632 121.397 121.300 -0.891 0.000 2.338 563 W HA 0.110 4.740 4.660 -0.051 0.000 0.304 563 W C 2.100 178.592 176.519 -0.045 0.000 1.212 563 W CA 2.945 59.983 57.345 -0.513 0.000 1.264 563 W CB -1.063 28.299 29.460 -0.164 0.000 1.142 563 W HN 0.698 nan 8.180 nan 0.000 0.512 564 A N -0.312 122.491 122.820 -0.028 0.000 1.940 564 A HA -0.252 3.962 4.320 -0.178 0.000 0.219 564 A C 1.940 179.430 177.584 -0.158 0.000 1.176 564 A CA 2.760 54.716 52.037 -0.136 0.000 0.631 564 A CB -1.362 17.643 19.000 0.009 0.000 0.814 564 A HN 0.336 nan 8.150 nan 0.000 0.446 565 T N -1.294 113.190 114.554 -0.117 0.000 2.684 565 T HA -0.236 4.008 4.350 -0.178 0.000 0.267 565 T C 1.775 176.525 174.700 0.084 0.000 1.036 565 T CA 1.716 63.736 62.100 -0.133 0.000 1.148 565 T CB -0.558 68.079 68.868 -0.385 0.000 0.863 565 T HN 0.716 nan 8.240 nan 0.000 0.436 566 Y N 2.022 122.414 120.300 0.154 0.000 2.145 566 Y HA -0.081 4.382 4.550 -0.144 0.000 0.286 566 Y C 2.044 177.931 175.900 -0.022 0.000 1.145 566 Y CA 1.060 59.258 58.100 0.164 0.000 1.148 566 Y CB -0.575 37.947 38.460 0.104 0.000 0.981 566 Y HN 0.080 nan 8.280 nan 0.000 0.507 567 L N 0.573 121.358 121.223 -0.730 0.000 2.012 567 L HA -0.259 3.974 4.340 -0.178 0.000 0.210 567 L C 2.908 179.528 176.870 -0.417 0.000 1.073 567 L CA 1.393 55.752 54.840 -0.800 0.000 0.748 567 L CB -1.042 40.609 42.059 -0.680 0.000 0.891 567 L HN 0.451 nan 8.230 nan 0.000 0.431 568 A N -1.028 121.631 122.820 -0.269 0.000 1.854 568 A HA -0.203 4.010 4.320 -0.178 0.000 0.214 568 A C 2.533 180.051 177.584 -0.110 0.000 1.192 568 A CA 1.878 53.810 52.037 -0.175 0.000 0.611 568 A CB -0.775 18.121 19.000 -0.173 0.000 0.832 568 A HN 0.354 nan 8.150 nan 0.000 0.442 569 S N -1.224 114.437 115.700 -0.064 0.000 2.348 569 S HA -0.134 4.229 4.470 -0.178 0.000 0.221 569 S C 2.024 176.649 174.600 0.042 0.000 1.033 569 S CA 2.388 60.602 58.200 0.023 0.000 1.010 569 S CB -0.484 62.791 63.200 0.124 0.000 0.891 569 S HN 0.581 nan 8.310 nan 0.000 0.442 570 T N 1.286 115.847 114.554 0.012 0.000 2.953 570 T HA 0.169 4.412 4.350 -0.178 0.000 0.247 570 T C 1.482 176.157 174.700 -0.042 0.000 1.029 570 T CA 0.634 62.757 62.100 0.039 0.000 1.144 570 T CB -0.152 68.830 68.868 0.190 0.000 0.870 570 T HN 0.330 nan 8.240 nan 0.000 0.446 571 E N 1.243 121.319 120.200 -0.206 0.000 2.479 571 E HA 0.144 4.387 4.350 -0.178 0.000 0.193 571 E C 0.021 176.594 176.600 -0.046 0.000 1.049 571 E CA -0.047 56.267 56.400 -0.144 0.000 0.870 571 E CB -0.318 29.218 29.700 -0.272 0.000 0.944 571 E HN 0.535 nan 8.360 nan 0.000 0.492 572 N N 0.513 119.198 118.700 -0.026 0.000 2.735 572 N HA -0.192 4.441 4.740 -0.178 0.000 0.248 572 N C -0.837 174.728 175.510 0.090 0.000 1.083 572 N CA 0.228 53.323 53.050 0.075 0.000 0.703 572 N CB -1.215 37.374 38.487 0.171 0.000 1.005 572 N HN 0.195 nan 8.380 nan 0.000 0.550 573 I N 0.978 121.531 120.570 -0.027 0.000 2.359 573 I HA 0.319 4.382 4.170 -0.178 0.000 0.294 573 I C 0.624 176.689 176.117 -0.086 0.000 0.987 573 I CA -0.783 60.499 61.300 -0.030 0.000 1.225 573 I CB 1.190 39.184 38.000 -0.010 0.000 1.366 573 I HN 0.033 nan 8.210 nan 0.000 0.466 574 I N 6.733 127.257 120.570 -0.077 0.000 2.471 574 I HA 0.115 4.179 4.170 -0.178 0.000 0.286 574 I C -0.041 176.039 176.117 -0.062 0.000 1.079 574 I CA -0.104 61.117 61.300 -0.131 0.000 1.398 574 I CB 1.104 39.031 38.000 -0.121 0.000 1.403 574 I HN 0.292 nan 8.210 nan 0.000 0.530 575 V N 7.410 127.279 119.914 -0.075 0.000 2.378 575 V HA 0.827 4.840 4.120 -0.178 0.000 0.288 575 V C -0.044 176.054 176.094 0.006 0.000 1.016 575 V CA -0.096 62.210 62.300 0.009 0.000 0.840 575 V CB 1.143 32.979 31.823 0.020 0.000 0.994 575 V HN 0.812 nan 8.190 nan 0.000 0.431 576 A N 5.029 127.870 122.820 0.036 0.000 2.350 576 A HA 1.003 5.216 4.320 -0.178 0.000 0.318 576 A C -0.216 177.477 177.584 0.181 0.000 1.132 576 A CA -0.587 51.453 52.037 0.004 0.000 0.811 576 A CB 2.071 20.878 19.000 -0.323 0.000 1.313 576 A HN 1.072 nan 8.150 nan 0.000 0.454 577 S N -0.674 115.188 115.700 0.269 0.000 2.556 577 S HA 0.722 5.086 4.470 -0.178 0.000 0.271 577 S C -1.491 173.443 174.600 0.555 0.000 1.135 577 S CA -0.340 58.082 58.200 0.371 0.000 0.858 577 S CB 1.400 64.766 63.200 0.276 0.000 1.114 577 S HN 0.925 nan 8.310 nan 0.000 0.468 578 F N 1.731 121.906 119.950 0.375 0.000 2.573 578 F HA 0.429 4.845 4.527 -0.185 0.000 0.316 578 F C -1.718 174.270 175.800 0.314 0.000 1.148 578 F CA -0.557 57.695 58.000 0.421 0.000 0.940 578 F CB 1.387 40.650 39.000 0.438 0.000 1.214 578 F HN 0.433 nan 8.300 nan 0.000 0.448 579 D N 5.047 125.295 120.400 -0.253 0.000 2.428 579 D HA 0.363 4.896 4.640 -0.178 0.000 0.221 579 D C 0.346 176.419 176.300 -0.378 0.000 1.123 579 D CA 0.140 54.052 54.000 -0.147 0.000 0.869 579 D CB 1.556 42.384 40.800 0.047 0.000 1.032 579 D HN 0.752 nan 8.370 nan 0.000 0.506 580 G N 1.296 109.999 108.800 -0.161 0.000 2.702 580 G HA2 0.312 4.165 3.960 -0.178 0.000 0.254 580 G HA3 0.312 4.165 3.960 -0.178 0.000 0.254 580 G C 0.102 175.007 174.900 0.007 0.000 1.380 580 G CA -0.811 44.197 45.100 -0.154 0.000 1.042 580 G HN 0.298 nan 8.290 nan 0.000 0.557 581 R N -0.755 119.718 120.500 -0.046 0.000 2.566 581 R HA 0.300 4.534 4.340 -0.178 0.000 0.273 581 R C 1.329 177.704 176.300 0.124 0.000 0.981 581 R CA 1.611 57.785 56.100 0.123 0.000 1.091 581 R CB 0.190 30.558 30.300 0.114 0.000 0.924 581 R HN 1.128 nan 8.270 nan 0.000 0.411 582 G N 1.068 109.930 108.800 0.104 0.000 2.254 582 G HA2 -0.333 3.520 3.960 -0.178 0.000 0.225 582 G HA3 -0.333 3.520 3.960 -0.178 0.000 0.225 582 G C 0.161 175.033 174.900 -0.047 0.000 1.003 582 G CA 0.111 45.235 45.100 0.040 0.000 0.622 582 G HN 0.761 nan 8.290 nan 0.000 0.507 583 S N 0.580 116.265 115.700 -0.025 0.000 2.584 583 S HA 0.632 4.996 4.470 -0.178 0.000 0.270 583 S C 0.846 175.379 174.600 -0.110 0.000 1.346 583 S CA 0.637 58.800 58.200 -0.063 0.000 1.018 583 S CB 1.702 64.911 63.200 0.015 0.000 0.899 583 S HN 1.712 nan 8.310 nan 0.000 0.542 584 G N -0.592 108.088 108.800 -0.201 0.000 2.552 584 G HA2 0.525 4.379 3.960 -0.178 0.000 0.318 584 G HA3 0.525 4.379 3.960 -0.178 0.000 0.318 584 G C -0.791 173.917 174.900 -0.320 0.000 1.240 584 G CA -1.051 43.779 45.100 -0.450 0.000 1.002 584 G HN 1.080 nan 8.290 nan 0.000 0.493 585 Y N -2.473 117.815 120.300 -0.020 0.000 4.879 585 Y HA -0.238 4.205 4.550 -0.179 0.000 0.247 585 Y C 1.488 177.386 175.900 -0.003 0.000 0.985 585 Y CA 0.983 59.084 58.100 0.002 0.000 2.000 585 Y CB -1.704 36.777 38.460 0.035 0.000 1.519 585 Y HN 0.514 nan 8.280 nan 0.000 0.613 586 Q N 0.253 120.057 119.800 0.006 0.000 2.127 586 Q HA 0.485 4.719 4.340 -0.178 0.000 0.222 586 Q C 0.863 176.706 176.000 -0.261 0.000 0.794 586 Q CA 0.255 56.057 55.803 -0.002 0.000 1.010 586 Q CB 2.035 30.782 28.738 0.014 0.000 1.170 586 Q HN 0.527 nan 8.270 nan 0.000 0.479 587 G N 0.941 109.487 108.800 -0.422 0.000 2.663 587 G HA2 -0.179 3.674 3.960 -0.178 0.000 0.686 587 G HA3 -0.179 3.674 3.960 -0.178 0.000 0.686 587 G C -0.501 174.044 174.900 -0.590 0.000 1.246 587 G CA -0.528 44.108 45.100 -0.773 0.000 0.795 587 G HN 0.083 nan 8.290 nan 0.000 0.627 588 D N 0.143 120.183 120.400 -0.599 0.000 2.265 588 D HA -0.089 4.445 4.640 -0.178 0.000 0.208 588 D C 2.229 178.287 176.300 -0.403 0.000 0.977 588 D CA 1.551 55.172 54.000 -0.632 0.000 0.871 588 D CB 0.081 40.570 40.800 -0.518 0.000 0.925 588 D HN 0.586 nan 8.370 nan 0.000 0.485 589 K N 0.945 121.153 120.400 -0.320 0.000 2.032 589 K HA -0.087 4.126 4.320 -0.178 0.000 0.209 589 K C 1.897 178.430 176.600 -0.111 0.000 1.048 589 K CA 1.095 57.276 56.287 -0.177 0.000 0.927 589 K CB -0.420 31.980 32.500 -0.166 0.000 0.712 589 K HN 0.143 nan 8.250 nan 0.000 0.441 590 I N -0.072 120.418 120.570 -0.133 0.000 2.277 590 I HA -0.126 3.938 4.170 -0.178 0.000 0.243 590 I C 2.619 178.713 176.117 -0.038 0.000 1.094 590 I CA 1.079 62.371 61.300 -0.013 0.000 1.393 590 I CB -0.162 37.854 38.000 0.026 0.000 1.078 590 I HN 0.276 nan 8.210 nan 0.000 0.417 591 M N 0.080 119.565 119.600 -0.191 0.000 2.132 591 M HA -0.213 4.160 4.480 -0.178 0.000 0.263 591 M C 2.030 178.267 176.300 -0.106 0.000 1.065 591 M CA 1.808 56.977 55.300 -0.218 0.000 1.122 591 M CB -0.195 32.144 32.600 -0.435 0.000 1.365 591 M HN 0.253 nan 8.290 nan 0.000 0.411 592 H N -0.322 118.641 119.070 -0.179 0.000 2.547 592 H HA 0.234 4.684 4.556 -0.177 0.000 0.266 592 H C 1.909 177.266 175.328 0.048 0.000 0.988 592 H CA 0.779 56.738 56.048 -0.148 0.000 1.147 592 H CB -0.471 29.117 29.762 -0.290 0.000 1.365 592 H HN 0.482 nan 8.280 nan 0.000 0.589 593 A N 1.394 124.322 122.820 0.180 0.000 2.032 593 A HA -0.160 4.053 4.320 -0.178 0.000 0.221 593 A C 1.862 179.682 177.584 0.392 0.000 1.165 593 A CA 1.634 53.813 52.037 0.237 0.000 0.645 593 A CB -0.674 18.431 19.000 0.176 0.000 0.807 593 A HN 0.388 nan 8.150 nan 0.000 0.453 594 I N -2.590 118.164 120.570 0.307 0.000 3.891 594 I HA 0.196 4.259 4.170 -0.178 0.000 0.331 594 I C 0.291 176.502 176.117 0.156 0.000 1.406 594 I CA -0.796 60.625 61.300 0.201 0.000 1.139 594 I CB -0.718 37.366 38.000 0.139 0.000 1.056 594 I HN 0.186 nan 8.210 nan 0.000 0.399 595 N N 2.930 121.777 118.700 0.245 0.000 2.412 595 N HA -0.042 4.592 4.740 -0.178 0.000 0.258 595 N C 0.362 175.923 175.510 0.084 0.000 1.236 595 N CA 0.286 53.486 53.050 0.251 0.000 0.882 595 N CB 0.345 38.956 38.487 0.206 0.000 1.066 595 N HN 0.385 nan 8.380 nan 0.000 0.465 596 R N 0.640 121.170 120.500 0.050 0.000 4.010 596 R HA -0.162 4.071 4.340 -0.178 0.000 0.409 596 R C -0.235 176.004 176.300 -0.102 0.000 1.120 596 R CA 0.958 57.046 56.100 -0.021 0.000 1.244 596 R CB -0.710 29.583 30.300 -0.011 0.000 1.799 596 R HN 0.635 nan 8.270 nan 0.000 0.559 597 R N 0.659 121.081 120.500 -0.131 0.000 2.772 597 R HA 0.212 4.445 4.340 -0.178 0.000 0.358 597 R C -0.689 175.606 176.300 -0.009 0.000 1.143 597 R CA -0.680 55.224 56.100 -0.326 0.000 1.153 597 R CB 0.371 30.397 30.300 -0.456 0.000 1.329 597 R HN -0.088 nan 8.270 nan 0.000 0.615 598 L N 0.303 121.599 121.223 0.122 0.000 2.490 598 L HA 0.171 4.404 4.340 -0.178 0.000 0.274 598 L C 1.490 178.604 176.870 0.406 0.000 1.201 598 L CA 1.577 56.514 54.840 0.162 0.000 0.869 598 L CB 0.426 42.371 42.059 -0.189 0.000 1.123 598 L HN 0.795 nan 8.230 nan 0.000 0.484 599 G N 1.087 110.149 108.800 0.437 0.000 2.136 599 G HA2 -0.314 3.539 3.960 -0.178 0.000 0.242 599 G HA3 -0.314 3.539 3.960 -0.178 0.000 0.242 599 G C 0.601 175.587 174.900 0.145 0.000 0.989 599 G CA 0.923 46.225 45.100 0.337 0.000 0.682 599 G HN 0.882 nan 8.290 nan 0.000 0.522 600 T N -3.026 111.560 114.554 0.053 0.000 3.556 600 T HA 0.465 4.708 4.350 -0.178 0.000 0.204 600 T C 1.737 176.404 174.700 -0.055 0.000 0.896 600 T CA 1.076 63.094 62.100 -0.137 0.000 1.380 600 T CB -0.126 68.431 68.868 -0.519 0.000 1.584 600 T HN 0.126 nan 8.240 nan 0.000 0.411 601 F N 3.391 123.385 119.950 0.073 0.000 2.102 601 F HA 0.095 4.514 4.527 -0.179 0.000 0.298 601 F C 2.867 178.699 175.800 0.055 0.000 1.105 601 F CA 1.064 59.091 58.000 0.046 0.000 1.239 601 F CB -0.869 38.152 39.000 0.035 0.000 0.991 601 F HN 0.459 nan 8.300 nan 0.000 0.474 602 E N 1.249 121.602 120.200 0.255 0.000 2.118 602 E HA -0.166 4.078 4.350 -0.178 0.000 0.195 602 E C 2.133 178.844 176.600 0.186 0.000 0.992 602 E CA 1.795 58.323 56.400 0.212 0.000 0.804 602 E CB -1.242 28.590 29.700 0.220 0.000 0.741 602 E HN 0.288 nan 8.360 nan 0.000 0.458 603 V N 1.769 121.771 119.914 0.148 0.000 2.261 603 V HA -0.250 3.763 4.120 -0.178 0.000 0.246 603 V C 2.494 178.626 176.094 0.064 0.000 1.047 603 V CA 2.347 64.689 62.300 0.071 0.000 1.015 603 V CB -0.722 31.103 31.823 0.004 0.000 0.642 603 V HN 0.234 nan 8.190 nan 0.000 0.446 604 E N -0.028 120.226 120.200 0.089 0.000 2.118 604 E HA -0.239 4.004 4.350 -0.178 0.000 0.195 604 E C 1.923 178.546 176.600 0.038 0.000 0.992 604 E CA 1.480 57.927 56.400 0.078 0.000 0.804 604 E CB -0.163 29.620 29.700 0.139 0.000 0.741 604 E HN 0.609 nan 8.360 nan 0.000 0.458 605 D N 0.114 120.549 120.400 0.059 0.000 2.183 605 D HA -0.113 4.421 4.640 -0.178 0.000 0.203 605 D C 1.969 178.212 176.300 -0.095 0.000 0.969 605 D CA 0.667 54.666 54.000 -0.002 0.000 0.842 605 D CB -0.073 40.789 40.800 0.104 0.000 0.957 605 D HN 0.108 nan 8.370 nan 0.000 0.484 606 Q N 0.305 120.132 119.800 0.046 0.000 2.084 606 Q HA -0.054 4.179 4.340 -0.178 0.000 0.202 606 Q C 2.559 178.586 176.000 0.044 0.000 0.978 606 Q CA 0.593 56.432 55.803 0.060 0.000 0.844 606 Q CB -0.144 28.677 28.738 0.138 0.000 0.898 606 Q HN 0.423 nan 8.270 nan 0.000 0.426 607 I N 0.651 121.264 120.570 0.072 0.000 2.179 607 I HA -0.256 3.808 4.170 -0.178 0.000 0.242 607 I C 2.401 178.481 176.117 -0.062 0.000 1.088 607 I CA 1.219 62.615 61.300 0.159 0.000 1.357 607 I CB -0.252 37.830 38.000 0.137 0.000 1.051 607 I HN 0.133 nan 8.210 nan 0.000 0.409 608 E N 1.510 121.609 120.200 -0.168 0.000 2.110 608 E HA -0.203 4.041 4.350 -0.178 0.000 0.193 608 E C 2.097 178.385 176.600 -0.520 0.000 0.988 608 E CA 1.573 57.806 56.400 -0.279 0.000 0.804 608 E CB -0.173 29.386 29.700 -0.235 0.000 0.745 608 E HN 0.423 nan 8.360 nan 0.000 0.458 609 A N 0.840 123.192 122.820 -0.781 0.000 1.883 609 A HA -0.104 4.110 4.320 -0.178 0.000 0.217 609 A C 2.476 179.277 177.584 -1.304 0.000 1.186 609 A CA 2.251 53.493 52.037 -1.325 0.000 0.624 609 A CB -1.136 16.966 19.000 -1.496 0.000 0.822 609 A HN 0.398 nan 8.150 nan 0.000 0.444 610 A N -0.387 122.105 122.820 -0.547 0.000 1.933 610 A HA -0.174 4.040 4.320 -0.178 0.000 0.218 610 A C 2.233 179.622 177.584 -0.325 0.000 1.175 610 A CA 1.491 53.377 52.037 -0.252 0.000 0.628 610 A CB -0.479 18.407 19.000 -0.189 0.000 0.814 610 A HN 0.554 nan 8.150 nan 0.000 0.444 611 R N -0.775 119.514 120.500 -0.351 0.000 2.096 611 R HA -0.116 4.117 4.340 -0.178 0.000 0.235 611 R C 2.290 178.407 176.300 -0.305 0.000 1.127 611 R CA 1.366 57.297 56.100 -0.281 0.000 0.968 611 R CB -0.236 29.927 30.300 -0.229 0.000 0.861 611 R HN 0.594 nan 8.270 nan 0.000 0.440 612 Q N -0.214 119.310 119.800 -0.460 0.000 2.083 612 Q HA -0.078 4.155 4.340 -0.178 0.000 0.198 612 Q C 2.064 177.871 176.000 -0.322 0.000 0.969 612 Q CA 1.229 56.780 55.803 -0.419 0.000 0.838 612 Q CB -0.201 28.210 28.738 -0.545 0.000 0.900 612 Q HN 0.266 nan 8.270 nan 0.000 0.436 613 F N 1.799 121.591 119.950 -0.264 0.000 2.095 613 F HA -0.176 4.260 4.527 -0.151 0.000 0.298 613 F C 2.715 178.320 175.800 -0.324 0.000 1.104 613 F CA 1.352 59.190 58.000 -0.271 0.000 1.232 613 F CB -1.437 37.467 39.000 -0.159 0.000 0.987 613 F HN 0.065 nan 8.300 nan 0.000 0.475 614 S N -0.268 115.382 115.700 -0.084 0.000 2.399 614 S HA -0.195 4.169 4.470 -0.178 0.000 0.231 614 S C 1.987 176.472 174.600 -0.191 0.000 1.022 614 S CA 0.976 59.090 58.200 -0.144 0.000 0.983 614 S CB -0.578 62.545 63.200 -0.129 0.000 0.803 614 S HN 0.345 nan 8.310 nan 0.000 0.480 615 K N 0.763 121.049 120.400 -0.189 0.000 2.365 615 K HA 0.170 4.383 4.320 -0.178 0.000 0.199 615 K C 1.738 178.217 176.600 -0.201 0.000 1.045 615 K CA 0.603 56.788 56.287 -0.170 0.000 0.962 615 K CB -0.248 32.164 32.500 -0.148 0.000 0.759 615 K HN 0.467 nan 8.250 nan 0.000 0.469 616 M N -0.955 118.461 119.600 -0.308 0.000 2.557 616 M HA -0.037 4.336 4.480 -0.178 0.000 0.259 616 M C 1.139 177.132 176.300 -0.513 0.000 1.086 616 M CA 1.130 56.180 55.300 -0.418 0.000 1.096 616 M CB 0.263 32.508 32.600 -0.593 0.000 1.424 616 M HN 0.412 nan 8.290 nan 0.000 0.488 617 G N 0.721 109.264 108.800 -0.428 0.000 2.195 617 G HA2 -0.288 3.565 3.960 -0.178 0.000 0.246 617 G HA3 -0.288 3.565 3.960 -0.178 0.000 0.246 617 G C 0.400 175.242 174.900 -0.096 0.000 0.984 617 G CA 0.259 45.235 45.100 -0.208 0.000 0.633 617 G HN 0.644 nan 8.290 nan 0.000 0.525 618 F N -0.245 119.761 119.950 0.094 0.000 2.735 618 F HA 0.770 5.191 4.527 -0.176 0.000 0.304 618 F C 0.028 175.931 175.800 0.172 0.000 1.119 618 F CA -0.992 57.093 58.000 0.140 0.000 1.280 618 F CB 0.473 39.626 39.000 0.255 0.000 0.994 618 F HN 0.061 nan 8.300 nan 0.000 0.520 619 V N 1.156 121.130 119.914 0.100 0.000 2.495 619 V HA 0.238 4.251 4.120 -0.178 0.000 0.298 619 V C -0.865 175.235 176.094 0.009 0.000 1.031 619 V CA -0.705 61.657 62.300 0.103 0.000 0.871 619 V CB 1.791 33.633 31.823 0.032 0.000 0.988 619 V HN 0.112 nan 8.190 nan 0.000 0.432 620 D N 3.290 123.685 120.400 -0.009 0.000 2.365 620 D HA 0.111 4.645 4.640 -0.178 0.000 0.237 620 D C 0.862 177.121 176.300 -0.067 0.000 1.190 620 D CA -0.331 53.636 54.000 -0.056 0.000 0.867 620 D CB 0.685 41.433 40.800 -0.087 0.000 1.050 620 D HN 0.653 nan 8.370 nan 0.000 0.491 621 N N 2.741 121.401 118.700 -0.066 0.000 2.421 621 N HA -0.027 4.607 4.740 -0.178 0.000 0.201 621 N C 0.701 176.175 175.510 -0.060 0.000 1.198 621 N CA 0.131 53.133 53.050 -0.079 0.000 0.838 621 N CB 0.243 38.672 38.487 -0.097 0.000 1.011 621 N HN 0.278 nan 8.380 nan 0.000 0.463 622 K N 0.072 120.448 120.400 -0.041 0.000 2.361 622 K HA 0.195 4.408 4.320 -0.178 0.000 0.194 622 K C -0.009 176.609 176.600 0.029 0.000 1.032 622 K CA 0.163 56.445 56.287 -0.009 0.000 1.048 622 K CB 0.528 33.023 32.500 -0.009 0.000 0.842 622 K HN 0.196 nan 8.250 nan 0.000 0.526 623 R N 1.129 121.624 120.500 -0.008 0.000 2.585 623 R HA 0.385 4.619 4.340 -0.178 0.000 0.278 623 R C -1.022 175.265 176.300 -0.023 0.000 1.663 623 R CA -0.137 55.971 56.100 0.014 0.000 1.592 623 R CB 0.747 30.904 30.300 -0.238 0.000 1.200 623 R HN -0.039 nan 8.270 nan 0.000 0.611 624 I N 1.515 122.182 120.570 0.161 0.000 2.439 624 I HA 0.510 4.574 4.170 -0.178 0.000 0.285 624 I C -0.110 176.277 176.117 0.449 0.000 1.021 624 I CA -0.630 60.779 61.300 0.182 0.000 1.091 624 I CB 1.928 39.867 38.000 -0.102 0.000 1.242 624 I HN 0.414 nan 8.210 nan 0.000 0.439 625 A N 6.948 130.146 122.820 0.630 0.000 2.347 625 A HA 0.949 5.163 4.320 -0.178 0.000 0.301 625 A C -1.023 176.939 177.584 0.629 0.000 1.163 625 A CA -0.693 51.712 52.037 0.615 0.000 0.860 625 A CB 1.981 21.242 19.000 0.436 0.000 1.367 625 A HN 0.708 nan 8.150 nan 0.000 0.461 626 I N 0.045 120.905 120.570 0.482 0.000 2.710 626 I HA 0.581 4.645 4.170 -0.178 0.000 0.290 626 I C -2.000 174.388 176.117 0.451 0.000 1.318 626 I CA -0.494 61.032 61.300 0.377 0.000 1.045 626 I CB 1.460 39.451 38.000 -0.015 0.000 1.307 626 I HN 0.942 nan 8.210 nan 0.000 0.424 627 W N 7.181 128.623 121.300 0.236 0.000 3.062 627 W HA 0.901 5.436 4.660 -0.209 0.000 0.336 627 W C -1.339 175.325 176.519 0.241 0.000 1.224 627 W CA -1.095 56.388 57.345 0.229 0.000 1.159 627 W CB 1.182 30.815 29.460 0.288 0.000 1.454 627 W HN 0.817 nan 8.180 nan 0.000 0.569 628 G N 0.471 109.201 108.800 -0.116 0.000 2.601 628 G HA2 0.463 4.317 3.960 -0.178 0.000 0.291 628 G HA3 0.463 4.317 3.960 -0.178 0.000 0.291 628 G C -2.746 172.083 174.900 -0.118 0.000 1.456 628 G CA -0.732 44.163 45.100 -0.343 0.000 0.804 628 G HN 0.608 nan 8.290 nan 0.000 0.499 629 W N 0.871 122.006 121.300 -0.275 0.000 2.689 629 W HA 0.560 5.107 4.660 -0.189 0.000 0.340 629 W C 0.935 177.418 176.519 -0.060 0.000 1.060 629 W CA 0.510 57.768 57.345 -0.144 0.000 1.218 629 W CB 1.724 31.079 29.460 -0.175 0.000 1.410 629 W HN 1.105 nan 8.180 nan 0.000 0.528 630 S N 1.689 117.614 115.700 0.376 0.000 4.150 630 S HA -0.438 3.925 4.470 -0.178 0.000 0.575 630 S C 0.886 175.613 174.600 0.210 0.000 1.878 630 S CA 1.761 60.176 58.200 0.358 0.000 4.245 630 S CB -1.592 61.866 63.200 0.431 0.000 0.231 630 S HN 0.760 nan 8.310 nan 0.000 0.469 631 Y N 3.038 123.442 120.300 0.173 0.000 2.242 631 Y HA 0.059 4.501 4.550 -0.180 0.000 0.291 631 Y C 2.494 178.600 175.900 0.343 0.000 1.137 631 Y CA 1.928 60.213 58.100 0.309 0.000 1.181 631 Y CB -0.875 37.881 38.460 0.495 0.000 0.989 631 Y HN 0.537 nan 8.280 nan 0.000 0.527 632 G N -0.865 108.220 108.800 0.476 0.000 2.443 632 G HA2 -0.207 3.646 3.960 -0.178 0.000 0.219 632 G HA3 -0.207 3.646 3.960 -0.178 0.000 0.219 632 G C 1.842 176.836 174.900 0.157 0.000 1.131 632 G CA 0.685 45.970 45.100 0.309 0.000 0.775 632 G HN 0.561 nan 8.290 nan 0.000 0.547 633 G N -0.019 108.856 108.800 0.124 0.000 2.418 633 G HA2 -0.251 3.602 3.960 -0.178 0.000 0.217 633 G HA3 -0.251 3.602 3.960 -0.178 0.000 0.217 633 G C 1.567 176.515 174.900 0.081 0.000 1.158 633 G CA 1.052 46.194 45.100 0.070 0.000 0.771 633 G HN 0.482 nan 8.290 nan 0.000 0.545 634 Y N 1.008 121.251 120.300 -0.095 0.000 2.163 634 Y HA -0.117 4.325 4.550 -0.179 0.000 0.288 634 Y C 2.797 178.633 175.900 -0.106 0.000 1.136 634 Y CA 1.704 59.689 58.100 -0.191 0.000 1.147 634 Y CB -0.184 38.012 38.460 -0.440 0.000 0.987 634 Y HN 0.027 nan 8.280 nan 0.000 0.509 635 V N -0.009 119.840 119.914 -0.107 0.000 2.343 635 V HA -0.328 3.686 4.120 -0.178 0.000 0.247 635 V C 2.266 178.289 176.094 -0.118 0.000 1.051 635 V CA 2.382 64.616 62.300 -0.110 0.000 1.036 635 V CB -1.100 30.817 31.823 0.156 0.000 0.654 635 V HN 0.519 nan 8.190 nan 0.000 0.451 636 T N -0.305 114.230 114.554 -0.033 0.000 2.684 636 T HA -0.197 4.047 4.350 -0.178 0.000 0.267 636 T C 2.168 176.838 174.700 -0.050 0.000 1.036 636 T CA 1.975 64.062 62.100 -0.023 0.000 1.148 636 T CB -0.288 68.641 68.868 0.102 0.000 0.863 636 T HN 0.495 nan 8.240 nan 0.000 0.436 637 S N 1.083 116.782 115.700 -0.001 0.000 2.356 637 S HA -0.048 4.316 4.470 -0.178 0.000 0.223 637 S C 2.163 176.693 174.600 -0.118 0.000 1.032 637 S CA 1.040 59.260 58.200 0.033 0.000 1.005 637 S CB -0.302 62.937 63.200 0.065 0.000 0.867 637 S HN 0.329 nan 8.310 nan 0.000 0.449 638 M N 0.775 120.212 119.600 -0.273 0.000 2.175 638 M HA -0.023 4.351 4.480 -0.178 0.000 0.264 638 M C 2.206 178.346 176.300 -0.267 0.000 1.063 638 M CA 1.015 56.130 55.300 -0.308 0.000 1.119 638 M CB -1.380 30.940 32.600 -0.466 0.000 1.377 638 M HN 0.178 nan 8.290 nan 0.000 0.415 639 V N 0.764 120.517 119.914 -0.268 0.000 2.307 639 V HA -0.235 3.778 4.120 -0.178 0.000 0.245 639 V C 2.483 178.367 176.094 -0.349 0.000 1.045 639 V CA 1.430 63.554 62.300 -0.294 0.000 1.024 639 V CB -0.632 30.947 31.823 -0.407 0.000 0.651 639 V HN 0.404 nan 8.190 nan 0.000 0.449 640 L N 0.378 121.352 121.223 -0.416 0.000 2.353 640 L HA -0.039 4.195 4.340 -0.178 0.000 0.220 640 L C 2.071 178.372 176.870 -0.950 0.000 1.133 640 L CA 1.312 55.824 54.840 -0.547 0.000 0.798 640 L CB -0.600 41.180 42.059 -0.464 0.000 0.922 640 L HN 0.483 nan 8.230 nan 0.000 0.445 641 G N -1.562 106.704 108.800 -0.891 0.000 3.337 641 G HA2 -0.006 3.847 3.960 -0.178 0.000 0.246 641 G HA3 -0.006 3.847 3.960 -0.178 0.000 0.246 641 G C 1.418 176.121 174.900 -0.329 0.000 1.131 641 G CA 0.526 45.163 45.100 -0.772 0.000 0.773 641 G HN 0.390 nan 8.290 nan 0.000 0.544 642 S N -0.484 115.059 115.700 -0.261 0.000 2.436 642 S HA 0.271 4.634 4.470 -0.178 0.000 0.228 642 S C 1.956 176.501 174.600 -0.093 0.000 1.014 642 S CA 1.049 59.168 58.200 -0.136 0.000 0.950 642 S CB -0.183 62.960 63.200 -0.094 0.000 0.784 642 S HN 1.390 nan 8.310 nan 0.000 0.504 643 G N 1.344 110.079 108.800 -0.109 0.000 2.176 643 G HA2 -0.323 3.530 3.960 -0.178 0.000 0.252 643 G HA3 -0.323 3.530 3.960 -0.178 0.000 0.252 643 G C 0.894 175.779 174.900 -0.025 0.000 1.024 643 G CA 0.939 46.002 45.100 -0.062 0.000 0.755 643 G HN 1.248 nan 8.290 nan 0.000 0.507 644 S N -0.958 114.740 115.700 -0.004 0.000 2.428 644 S HA 0.325 4.688 4.470 -0.178 0.000 0.230 644 S C 2.513 177.124 174.600 0.018 0.000 1.014 644 S CA 1.679 59.893 58.200 0.023 0.000 0.957 644 S CB -0.122 63.123 63.200 0.074 0.000 0.784 644 S HN 2.410 nan 8.310 nan 0.000 0.499 645 G N -0.001 108.817 108.800 0.030 0.000 2.179 645 G HA2 -0.286 3.567 3.960 -0.178 0.000 0.260 645 G HA3 -0.286 3.567 3.960 -0.178 0.000 0.260 645 G C 0.778 175.677 174.900 -0.002 0.000 0.977 645 G CA 0.383 45.492 45.100 0.015 0.000 0.641 645 G HN 0.727 nan 8.290 nan 0.000 0.533 646 V N -0.396 119.512 119.914 -0.009 0.000 2.591 646 V HA 0.295 4.308 4.120 -0.178 0.000 0.249 646 V C 1.087 176.966 176.094 -0.358 0.000 1.053 646 V CA 1.383 63.552 62.300 -0.219 0.000 1.068 646 V CB -0.365 31.237 31.823 -0.368 0.000 0.689 646 V HN 0.294 nan 8.190 nan 0.000 0.462 647 F N -0.164 119.805 119.950 0.033 0.000 2.443 647 F HA 0.433 4.848 4.527 -0.186 0.000 0.335 647 F C 1.046 176.897 175.800 0.085 0.000 1.104 647 F CA -0.750 57.297 58.000 0.079 0.000 1.013 647 F CB 1.596 40.647 39.000 0.085 0.000 1.136 647 F HN -0.274 nan 8.300 nan 0.000 0.470 648 K N 1.517 122.085 120.400 0.280 0.000 2.098 648 K HA 0.112 4.325 4.320 -0.178 0.000 0.203 648 K C -0.087 176.647 176.600 0.223 0.000 1.051 648 K CA 0.966 57.378 56.287 0.209 0.000 0.957 648 K CB 0.264 32.884 32.500 0.200 0.000 0.738 648 K HN 0.802 nan 8.250 nan 0.000 0.447 649 c N -2.814 115.957 118.600 0.285 0.000 3.321 649 c HA 0.907 5.370 4.570 -0.178 0.000 0.329 649 c C -0.199 174.126 174.090 0.391 0.000 1.394 649 c CA -0.567 55.951 56.329 0.315 0.000 1.291 649 c CB 1.099 43.711 42.510 0.170 0.000 1.606 649 c HN 0.380 nan 8.230 nan 0.000 0.463 650 G N -0.164 108.934 108.800 0.496 0.000 2.601 650 G HA2 0.701 4.555 3.960 -0.178 0.000 0.291 650 G HA3 0.701 4.555 3.960 -0.178 0.000 0.291 650 G C -2.083 173.041 174.900 0.374 0.000 1.456 650 G CA -0.706 44.657 45.100 0.439 0.000 0.804 650 G HN 1.024 nan 8.290 nan 0.000 0.499 651 I N 0.695 121.446 120.570 0.302 0.000 2.447 651 I HA 0.602 4.666 4.170 -0.178 0.000 0.287 651 I C 0.181 176.399 176.117 0.167 0.000 1.023 651 I CA -0.950 60.401 61.300 0.085 0.000 1.083 651 I CB 2.217 40.252 38.000 0.057 0.000 1.245 651 I HN 0.662 nan 8.210 nan 0.000 0.434 652 A N 6.587 129.402 122.820 -0.010 0.000 2.271 652 A HA 0.762 4.975 4.320 -0.178 0.000 0.317 652 A C -0.617 176.869 177.584 -0.164 0.000 1.245 652 A CA -0.503 51.539 52.037 0.010 0.000 0.857 652 A CB 0.957 20.021 19.000 0.106 0.000 1.175 652 A HN 0.453 nan 8.150 nan 0.000 0.512 653 V N 2.245 122.010 119.914 -0.248 0.000 2.370 653 V HA 0.551 4.564 4.120 -0.178 0.000 0.283 653 V C 0.973 176.637 176.094 -0.718 0.000 1.023 653 V CA 0.325 62.250 62.300 -0.624 0.000 0.857 653 V CB 0.650 31.813 31.823 -1.101 0.000 0.985 653 V HN 2.048 nan 8.190 nan 0.000 0.443 654 A N 5.675 128.089 122.820 -0.677 0.000 2.511 654 A HA -0.105 4.109 4.320 -0.178 0.000 0.297 654 A C -1.746 175.701 177.584 -0.229 0.000 1.476 654 A CA 0.364 51.964 52.037 -0.728 0.000 0.757 654 A CB -1.579 17.083 19.000 -0.563 0.000 1.072 654 A HN 0.627 nan 8.150 nan 0.000 0.413 655 P HA 0.415 nan 4.420 nan 0.000 0.277 655 P C 0.221 177.486 177.300 -0.058 0.000 1.240 655 P CA -0.196 62.884 63.100 -0.033 0.000 0.798 655 P CB 1.228 32.934 31.700 0.010 0.000 0.979 656 V N 2.314 122.103 119.914 -0.208 0.000 2.715 656 V HA 0.055 4.068 4.120 -0.178 0.000 0.299 656 V C 1.778 177.706 176.094 -0.278 0.000 1.054 656 V CA 0.984 63.018 62.300 -0.443 0.000 1.077 656 V CB 0.667 31.814 31.823 -1.127 0.000 0.972 656 V HN 0.827 nan 8.190 nan 0.000 0.484 657 S N 3.776 119.347 115.700 -0.214 0.000 2.539 657 S HA 0.292 4.655 4.470 -0.178 0.000 0.226 657 S C 0.596 175.087 174.600 -0.183 0.000 1.054 657 S CA -0.330 57.822 58.200 -0.081 0.000 0.910 657 S CB 0.359 63.571 63.200 0.020 0.000 0.818 657 S HN 0.699 nan 8.310 nan 0.000 0.490 658 R N -0.787 119.485 120.500 -0.381 0.000 2.572 658 R HA 0.243 4.476 4.340 -0.178 0.000 0.273 658 R C -1.188 174.827 176.300 -0.475 0.000 1.168 658 R CA -0.598 55.216 56.100 -0.476 0.000 1.021 658 R CB 0.311 30.218 30.300 -0.656 0.000 1.249 658 R HN 0.292 nan 8.270 nan 0.000 0.423 659 W N 2.190 123.419 121.300 -0.118 0.000 2.424 659 W HA -0.096 4.456 4.660 -0.180 0.000 0.264 659 W C 1.240 177.886 176.519 0.213 0.000 1.229 659 W CA 0.572 57.941 57.345 0.040 0.000 1.208 659 W CB 0.337 29.763 29.460 -0.057 0.000 1.127 659 W HN 0.688 nan 8.180 nan 0.000 0.588 660 E N -1.204 119.132 120.200 0.226 0.000 2.418 660 E HA -0.168 4.075 4.350 -0.178 0.000 0.197 660 E C 1.295 178.006 176.600 0.186 0.000 1.026 660 E CA 0.901 57.374 56.400 0.122 0.000 0.862 660 E CB -0.329 29.334 29.700 -0.060 0.000 0.799 660 E HN 0.360 nan 8.360 nan 0.000 0.518 661 Y N -1.395 119.002 120.300 0.162 0.000 2.448 661 Y HA 0.072 4.515 4.550 -0.179 0.000 0.289 661 Y C 0.807 176.822 175.900 0.193 0.000 1.114 661 Y CA -0.308 57.860 58.100 0.114 0.000 1.235 661 Y CB -0.473 37.998 38.460 0.019 0.000 1.045 661 Y HN 0.027 nan 8.280 nan 0.000 0.554 662 Y N 2.102 122.563 120.300 0.267 0.000 2.340 662 Y HA 0.254 4.698 4.550 -0.176 0.000 0.327 662 Y C 0.271 176.395 175.900 0.373 0.000 1.321 662 Y CA -1.961 56.310 58.100 0.285 0.000 1.433 662 Y CB 0.252 38.913 38.460 0.335 0.000 1.373 662 Y HN 0.180 nan 8.280 nan 0.000 0.538 663 D N -0.584 119.586 120.400 -0.384 0.000 2.372 663 D HA 0.098 4.632 4.640 -0.178 0.000 0.243 663 D C 0.924 177.204 176.300 -0.034 0.000 1.121 663 D CA 0.296 54.127 54.000 -0.281 0.000 0.898 663 D CB 0.939 41.379 40.800 -0.600 0.000 1.202 663 D HN 0.479 nan 8.370 nan 0.000 0.428 664 S N 1.404 117.098 115.700 -0.010 0.000 2.359 664 S HA -0.239 4.125 4.470 -0.178 0.000 0.224 664 S C 1.883 176.499 174.600 0.026 0.000 1.035 664 S CA 1.227 59.463 58.200 0.060 0.000 1.018 664 S CB -0.973 62.270 63.200 0.072 0.000 0.876 664 S HN 0.430 nan 8.310 nan 0.000 0.448 665 V N 0.609 120.476 119.914 -0.077 0.000 2.295 665 V HA -0.151 3.863 4.120 -0.178 0.000 0.246 665 V C 2.286 178.286 176.094 -0.156 0.000 1.049 665 V CA 2.115 64.284 62.300 -0.218 0.000 1.024 665 V CB -1.050 30.481 31.823 -0.487 0.000 0.648 665 V HN 0.591 nan 8.190 nan 0.000 0.447 666 Y N 1.308 121.536 120.300 -0.119 0.000 2.184 666 Y HA -0.199 4.245 4.550 -0.178 0.000 0.290 666 Y C 2.706 178.599 175.900 -0.012 0.000 1.129 666 Y CA 2.218 60.329 58.100 0.018 0.000 1.144 666 Y CB -0.416 38.244 38.460 0.333 0.000 0.995 666 Y HN 0.228 nan 8.280 nan 0.000 0.513 667 T N 0.186 114.903 114.554 0.272 0.000 2.674 667 T HA -0.189 4.055 4.350 -0.178 0.000 0.265 667 T C 1.526 176.164 174.700 -0.103 0.000 1.039 667 T CA 1.876 64.071 62.100 0.158 0.000 1.150 667 T CB -0.348 68.775 68.868 0.426 0.000 0.864 667 T HN 0.392 nan 8.240 nan 0.000 0.427 668 E N 0.573 120.752 120.200 -0.035 0.000 2.333 668 E HA -0.078 4.166 4.350 -0.178 0.000 0.198 668 E C 2.311 178.777 176.600 -0.223 0.000 1.007 668 E CA 0.329 56.704 56.400 -0.041 0.000 0.845 668 E CB -0.104 29.624 29.700 0.046 0.000 0.766 668 E HN 0.314 nan 8.360 nan 0.000 0.507 669 R N -0.055 120.141 120.500 -0.506 0.000 2.105 669 R HA -0.185 4.049 4.340 -0.178 0.000 0.239 669 R C 1.123 176.868 176.300 -0.925 0.000 1.135 669 R CA 1.565 57.156 56.100 -0.849 0.000 0.967 669 R CB 0.050 29.465 30.300 -1.475 0.000 0.861 669 R HN 0.260 nan 8.270 nan 0.000 0.442 670 Y N -2.490 117.512 120.300 -0.496 0.000 2.498 670 Y HA 0.218 4.662 4.550 -0.176 0.000 0.259 670 Y C 1.695 177.419 175.900 -0.294 0.000 1.086 670 Y CA -0.021 57.794 58.100 -0.475 0.000 1.287 670 Y CB 0.441 38.493 38.460 -0.680 0.000 1.146 670 Y HN -0.058 nan 8.280 nan 0.000 0.523 671 M N -0.532 118.954 119.600 -0.190 0.000 2.331 671 M HA 0.373 4.747 4.480 -0.178 0.000 0.266 671 M C 1.112 177.409 176.300 -0.005 0.000 1.055 671 M CA 0.797 55.972 55.300 -0.207 0.000 1.048 671 M CB -0.251 32.029 32.600 -0.533 0.000 1.460 671 M HN 0.326 nan 8.290 nan 0.000 0.519 672 G N 1.905 110.726 108.800 0.035 0.000 2.645 672 G HA2 -0.253 3.600 3.960 -0.178 0.000 0.246 672 G HA3 -0.253 3.600 3.960 -0.178 0.000 0.246 672 G C -0.438 174.599 174.900 0.227 0.000 1.322 672 G CA -0.666 44.498 45.100 0.106 0.000 0.898 672 G HN 0.362 nan 8.290 nan 0.000 0.573 673 L N 1.856 123.181 121.223 0.169 0.000 2.350 673 L HA 0.412 4.645 4.340 -0.178 0.000 0.275 673 L C -1.311 175.578 176.870 0.031 0.000 1.099 673 L CA -1.698 53.200 54.840 0.097 0.000 0.808 673 L CB 1.689 43.765 42.059 0.028 0.000 1.149 673 L HN 0.442 nan 8.230 nan 0.000 0.442 674 P HA 0.048 nan 4.420 nan 0.000 0.226 674 P C -0.339 176.815 177.300 -0.243 0.000 1.758 674 P CA -0.146 62.547 63.100 -0.680 0.000 0.896 674 P CB -0.579 30.426 31.700 -1.159 0.000 1.784 675 T N -3.707 110.792 114.554 -0.091 0.000 2.925 675 T HA 0.427 4.670 4.350 -0.178 0.000 0.285 675 T C -2.023 172.677 174.700 -0.000 0.000 1.021 675 T CA -2.481 59.594 62.100 -0.041 0.000 1.042 675 T CB 1.568 70.422 68.868 -0.023 0.000 1.037 675 T HN -0.276 nan 8.240 nan 0.000 0.481 676 P HA -0.152 nan 4.420 nan 0.000 0.217 676 P C 1.308 178.624 177.300 0.026 0.000 1.148 676 P CA 1.064 64.175 63.100 0.019 0.000 0.828 676 P CB 0.096 31.803 31.700 0.011 0.000 0.783 677 E N -1.753 118.458 120.200 0.020 0.000 2.479 677 E HA -0.002 4.242 4.350 -0.178 0.000 0.193 677 E C 0.813 177.430 176.600 0.028 0.000 1.049 677 E CA 0.438 56.851 56.400 0.020 0.000 0.870 677 E CB -0.278 29.429 29.700 0.011 0.000 0.944 677 E HN 0.265 nan 8.360 nan 0.000 0.492 678 D N 1.038 121.463 120.400 0.042 0.000 3.066 678 D HA 0.033 4.566 4.640 -0.178 0.000 0.225 678 D C 0.376 176.731 176.300 0.092 0.000 1.397 678 D CA -0.029 54.007 54.000 0.060 0.000 1.344 678 D CB 0.174 41.012 40.800 0.064 0.000 0.934 678 D HN 0.084 nan 8.370 nan 0.000 0.202 679 N N -0.158 118.633 118.700 0.152 0.000 2.184 679 N HA 0.051 4.684 4.740 -0.178 0.000 0.234 679 N C 1.261 176.968 175.510 0.329 0.000 1.282 679 N CA -0.077 53.102 53.050 0.216 0.000 0.877 679 N CB 0.188 38.806 38.487 0.218 0.000 1.184 679 N HN 0.102 nan 8.380 nan 0.000 0.510 680 L N 0.758 122.123 121.223 0.236 0.000 2.103 680 L HA -0.200 4.033 4.340 -0.178 0.000 0.215 680 L C 1.262 178.263 176.870 0.218 0.000 1.080 680 L CA 1.994 56.951 54.840 0.195 0.000 0.764 680 L CB -0.524 41.564 42.059 0.048 0.000 0.890 680 L HN 0.134 nan 8.230 nan 0.000 0.435 681 D N -1.250 119.251 120.400 0.169 0.000 2.106 681 D HA -0.275 4.258 4.640 -0.178 0.000 0.191 681 D C 2.097 178.506 176.300 0.182 0.000 0.997 681 D CA 1.943 56.029 54.000 0.145 0.000 0.834 681 D CB -0.244 40.625 40.800 0.116 0.000 0.956 681 D HN 0.612 nan 8.370 nan 0.000 0.448 682 H N -0.980 118.150 119.070 0.100 0.000 2.495 682 H HA -0.042 4.407 4.556 -0.178 0.000 0.287 682 H C 1.666 177.041 175.328 0.079 0.000 1.033 682 H CA 0.995 57.077 56.048 0.056 0.000 1.307 682 H CB -0.254 29.503 29.762 -0.007 0.000 1.401 682 H HN 0.161 nan 8.280 nan 0.000 0.555 683 Y N 0.482 120.785 120.300 0.004 0.000 2.097 683 Y HA -0.212 4.232 4.550 -0.177 0.000 0.282 683 Y C 2.449 178.326 175.900 -0.038 0.000 1.152 683 Y CA 1.704 59.802 58.100 -0.003 0.000 1.136 683 Y CB 0.044 38.526 38.460 0.037 0.000 0.975 683 Y HN 0.128 nan 8.280 nan 0.000 0.498 684 R N -0.165 120.425 120.500 0.150 0.000 2.189 684 R HA -0.109 4.125 4.340 -0.178 0.000 0.223 684 R C 1.442 177.756 176.300 0.024 0.000 1.092 684 R CA 0.786 56.927 56.100 0.068 0.000 0.989 684 R CB -0.684 29.654 30.300 0.064 0.000 0.876 684 R HN 0.416 nan 8.270 nan 0.000 0.457 685 N N 0.737 119.435 118.700 -0.003 0.000 2.353 685 N HA -0.041 4.592 4.740 -0.178 0.000 0.185 685 N C -0.038 175.434 175.510 -0.062 0.000 1.098 685 N CA 0.391 53.438 53.050 -0.004 0.000 0.872 685 N CB 0.455 38.991 38.487 0.082 0.000 0.970 685 N HN 0.106 nan 8.380 nan 0.000 0.467 686 S N -0.436 115.184 115.700 -0.132 0.000 2.592 686 S HA 0.138 4.501 4.470 -0.178 0.000 0.243 686 S C 0.193 174.843 174.600 0.085 0.000 1.160 686 S CA -0.782 57.387 58.200 -0.053 0.000 1.145 686 S CB -0.144 62.941 63.200 -0.193 0.000 0.909 686 S HN 0.130 nan 8.310 nan 0.000 0.487 687 T N -1.593 112.975 114.554 0.023 0.000 2.929 687 T HA 0.542 4.785 4.350 -0.178 0.000 0.284 687 T C 1.283 175.988 174.700 0.009 0.000 1.014 687 T CA -0.173 61.931 62.100 0.007 0.000 1.051 687 T CB 1.518 70.366 68.868 -0.032 0.000 1.028 687 T HN 0.553 nan 8.240 nan 0.000 0.485 688 V N 1.972 121.889 119.914 0.004 0.000 2.591 688 V HA -0.007 4.006 4.120 -0.178 0.000 0.249 688 V C 2.219 178.309 176.094 -0.007 0.000 1.053 688 V CA 1.208 63.502 62.300 -0.010 0.000 1.068 688 V CB -1.144 30.666 31.823 -0.021 0.000 0.689 688 V HN 0.842 nan 8.190 nan 0.000 0.462 689 M N 2.583 122.161 119.600 -0.037 0.000 2.113 689 M HA -0.198 4.176 4.480 -0.178 0.000 0.255 689 M C 2.456 178.746 176.300 -0.016 0.000 1.073 689 M CA 2.736 58.007 55.300 -0.049 0.000 1.091 689 M CB -1.116 31.467 32.600 -0.029 0.000 1.309 689 M HN 0.756 nan 8.290 nan 0.000 0.407 690 S N -0.403 115.297 115.700 0.000 0.000 2.595 690 S HA -0.064 4.299 4.470 -0.178 0.000 0.235 690 S C 1.675 176.291 174.600 0.027 0.000 0.974 690 S CA 0.667 58.874 58.200 0.011 0.000 0.942 690 S CB -0.474 62.732 63.200 0.009 0.000 0.766 690 S HN 0.548 nan 8.310 nan 0.000 0.536 691 R N 0.052 120.583 120.500 0.053 0.000 2.397 691 R HA 0.420 4.653 4.340 -0.178 0.000 0.241 691 R C 2.373 178.789 176.300 0.194 0.000 0.914 691 R CA 0.480 56.631 56.100 0.085 0.000 1.071 691 R CB -0.319 30.018 30.300 0.062 0.000 1.116 691 R HN 0.458 nan 8.270 nan 0.000 0.524 692 A N 1.997 124.908 122.820 0.151 0.000 1.929 692 A HA -0.340 3.873 4.320 -0.178 0.000 0.221 692 A C 2.043 179.751 177.584 0.205 0.000 1.211 692 A CA 2.210 54.320 52.037 0.121 0.000 0.657 692 A CB -0.420 18.551 19.000 -0.048 0.000 0.827 692 A HN 0.295 nan 8.150 nan 0.000 0.462 693 E N 0.523 120.794 120.200 0.118 0.000 2.097 693 E HA -0.217 4.026 4.350 -0.178 0.000 0.196 693 E C 1.620 178.279 176.600 0.099 0.000 1.000 693 E CA 1.881 58.336 56.400 0.092 0.000 0.804 693 E CB -0.321 29.412 29.700 0.054 0.000 0.740 693 E HN 0.632 nan 8.360 nan 0.000 0.454 694 N N -0.455 118.288 118.700 0.071 0.000 2.443 694 N HA -0.125 4.509 4.740 -0.178 0.000 0.184 694 N C 0.950 176.416 175.510 -0.072 0.000 1.037 694 N CA 0.586 53.620 53.050 -0.027 0.000 0.896 694 N CB -0.310 38.106 38.487 -0.117 0.000 0.959 694 N HN 0.236 nan 8.380 nan 0.000 0.442 695 F N 1.173 121.085 119.950 -0.064 0.000 2.699 695 F HA 0.037 4.456 4.527 -0.179 0.000 0.298 695 F C 1.871 177.679 175.800 0.014 0.000 1.154 695 F CA 0.565 58.524 58.000 -0.067 0.000 1.457 695 F CB 0.008 38.922 39.000 -0.144 0.000 1.106 695 F HN -0.058 nan 8.300 nan 0.000 0.585 696 K N -0.092 120.404 120.400 0.159 0.000 2.442 696 K HA -0.136 4.078 4.320 -0.178 0.000 0.198 696 K C 1.529 178.187 176.600 0.096 0.000 1.042 696 K CA 0.847 57.210 56.287 0.127 0.000 0.958 696 K CB -0.091 32.465 32.500 0.093 0.000 0.766 696 K HN 0.427 nan 8.250 nan 0.000 0.474 697 Q N -0.017 119.822 119.800 0.064 0.000 2.356 697 Q HA 0.047 4.280 4.340 -0.178 0.000 0.205 697 Q C 0.300 176.343 176.000 0.070 0.000 0.901 697 Q CA 0.073 55.905 55.803 0.048 0.000 0.938 697 Q CB 0.903 29.648 28.738 0.012 0.000 1.081 697 Q HN 0.117 nan 8.270 nan 0.000 0.517 698 V N -2.599 117.373 119.914 0.096 0.000 3.074 698 V HA 0.502 4.515 4.120 -0.178 0.000 0.314 698 V C -1.175 175.066 176.094 0.247 0.000 1.117 698 V CA -1.214 61.173 62.300 0.146 0.000 1.014 698 V CB 2.306 34.181 31.823 0.086 0.000 1.057 698 V HN -0.033 nan 8.190 nan 0.000 0.438 699 E N 1.565 121.941 120.200 0.293 0.000 2.134 699 E HA 0.454 4.697 4.350 -0.178 0.000 0.278 699 E C -1.897 175.089 176.600 0.644 0.000 0.959 699 E CA -0.379 56.262 56.400 0.401 0.000 0.783 699 E CB 1.784 31.636 29.700 0.253 0.000 1.095 699 E HN 0.694 nan 8.360 nan 0.000 0.399 700 Y N 3.616 124.186 120.300 0.450 0.000 2.350 700 Y HA 0.404 4.846 4.550 -0.179 0.000 0.338 700 Y C -1.601 174.377 175.900 0.129 0.000 0.961 700 Y CA -1.484 56.811 58.100 0.325 0.000 1.100 700 Y CB 0.967 39.623 38.460 0.327 0.000 1.179 700 Y HN 0.405 nan 8.280 nan 0.000 0.454 701 L N 7.966 128.865 121.223 -0.541 0.000 2.305 701 L HA 0.595 4.828 4.340 -0.178 0.000 0.284 701 L C -2.046 174.359 176.870 -0.775 0.000 1.013 701 L CA -0.864 53.515 54.840 -0.767 0.000 0.819 701 L CB 1.218 42.494 42.059 -1.304 0.000 1.227 701 L HN 0.636 nan 8.230 nan 0.000 0.417 702 L N 6.912 127.782 121.223 -0.589 0.000 2.319 702 L HA 0.659 4.892 4.340 -0.178 0.000 0.281 702 L C -1.176 175.557 176.870 -0.228 0.000 1.005 702 L CA -0.038 54.500 54.840 -0.503 0.000 0.828 702 L CB 0.985 42.755 42.059 -0.483 0.000 1.227 702 L HN 0.563 nan 8.230 nan 0.000 0.415 703 I N 4.545 124.988 120.570 -0.211 0.000 2.509 703 I HA 0.470 4.533 4.170 -0.178 0.000 0.293 703 I C -1.035 175.050 176.117 -0.053 0.000 1.020 703 I CA -0.747 60.486 61.300 -0.111 0.000 1.088 703 I CB 1.908 39.804 38.000 -0.173 0.000 1.267 703 I HN 0.696 nan 8.210 nan 0.000 0.430 704 H N 2.285 121.389 119.070 0.056 0.000 3.086 704 H HA 0.459 4.910 4.556 -0.176 0.000 0.353 704 H C -0.386 175.187 175.328 0.407 0.000 1.134 704 H CA -0.546 55.588 56.048 0.142 0.000 1.248 704 H CB 2.012 31.767 29.762 -0.012 0.000 1.878 704 H HN 0.752 nan 8.280 nan 0.000 0.527 705 G N 1.043 110.192 108.800 0.581 0.000 2.372 705 G HA2 0.226 4.080 3.960 -0.178 0.000 0.283 705 G HA3 0.226 4.080 3.960 -0.178 0.000 0.283 705 G C 1.136 176.362 174.900 0.543 0.000 1.177 705 G CA 0.120 45.542 45.100 0.537 0.000 0.842 705 G HN 0.755 nan 8.290 nan 0.000 0.503 706 T N -0.499 114.230 114.554 0.293 0.000 2.915 706 T HA 0.041 4.284 4.350 -0.178 0.000 0.269 706 T C 1.743 176.496 174.700 0.087 0.000 1.071 706 T CA 1.313 63.400 62.100 -0.022 0.000 1.132 706 T CB 0.124 68.904 68.868 -0.146 0.000 0.878 706 T HN 0.681 nan 8.240 nan 0.000 0.479 707 A N 1.129 124.088 122.820 0.231 0.000 2.684 707 A HA 0.315 4.528 4.320 -0.178 0.000 0.288 707 A C 0.401 178.074 177.584 0.148 0.000 1.337 707 A CA -0.484 51.744 52.037 0.319 0.000 0.946 707 A CB -0.351 19.049 19.000 0.666 0.000 1.093 707 A HN 0.383 nan 8.150 nan 0.000 0.543 708 D N 1.397 121.840 120.400 0.070 0.000 2.352 708 D HA 0.017 4.551 4.640 -0.178 0.000 0.245 708 D C 0.420 176.689 176.300 -0.053 0.000 1.224 708 D CA -0.059 54.044 54.000 0.171 0.000 0.879 708 D CB 0.680 41.718 40.800 0.397 0.000 1.057 708 D HN 0.543 nan 8.370 nan 0.000 0.491 709 D N 2.207 122.621 120.400 0.023 0.000 2.347 709 D HA -0.115 4.418 4.640 -0.178 0.000 0.213 709 D C 0.978 177.225 176.300 -0.089 0.000 0.985 709 D CA 0.170 54.120 54.000 -0.083 0.000 0.879 709 D CB 0.250 40.965 40.800 -0.142 0.000 0.919 709 D HN 0.434 nan 8.370 nan 0.000 0.526 710 N N 0.013 118.768 118.700 0.091 0.000 2.335 710 N HA -0.034 4.599 4.740 -0.178 0.000 0.197 710 N C -0.165 175.277 175.510 -0.113 0.000 1.045 710 N CA 0.252 53.397 53.050 0.157 0.000 0.928 710 N CB 0.635 39.211 38.487 0.149 0.000 1.118 710 N HN -0.172 nan 8.380 nan 0.000 0.471 711 V N 2.319 122.181 119.914 -0.086 0.000 2.320 711 V HA 0.186 4.200 4.120 -0.178 0.000 0.265 711 V C -0.921 175.204 176.094 0.052 0.000 1.048 711 V CA -0.310 61.971 62.300 -0.031 0.000 0.865 711 V CB -0.069 31.768 31.823 0.024 0.000 1.043 711 V HN 0.347 nan 8.190 nan 0.000 0.474 712 H N 3.486 122.528 119.070 -0.048 0.000 2.928 712 H HA 0.012 4.461 4.556 -0.177 0.000 0.338 712 H C 0.821 176.014 175.328 -0.225 0.000 1.047 712 H CA -0.077 55.862 56.048 -0.181 0.000 1.435 712 H CB 0.653 30.208 29.762 -0.345 0.000 1.428 712 H HN 0.618 nan 8.280 nan 0.000 0.590 713 F N 2.167 121.922 119.950 -0.325 0.000 2.135 713 F HA -0.382 4.038 4.527 -0.178 0.000 0.300 713 F C 2.611 178.102 175.800 -0.514 0.000 1.074 713 F CA 2.064 59.645 58.000 -0.698 0.000 1.262 713 F CB -0.217 38.577 39.000 -0.343 0.000 1.013 713 F HN 0.704 nan 8.300 nan 0.000 0.489 714 Q N 0.096 119.761 119.800 -0.224 0.000 2.124 714 Q HA -0.374 3.860 4.340 -0.178 0.000 0.215 714 Q C 2.110 177.839 176.000 -0.451 0.000 1.015 714 Q CA 2.740 58.347 55.803 -0.327 0.000 0.890 714 Q CB -0.441 28.074 28.738 -0.371 0.000 0.966 714 Q HN 0.637 nan 8.270 nan 0.000 0.412 715 Q N -0.726 118.836 119.800 -0.397 0.000 2.170 715 Q HA -0.094 4.140 4.340 -0.178 0.000 0.203 715 Q C 2.207 178.070 176.000 -0.228 0.000 0.976 715 Q CA 1.519 57.192 55.803 -0.218 0.000 0.858 715 Q CB 0.038 28.754 28.738 -0.037 0.000 0.907 715 Q HN 0.312 nan 8.270 nan 0.000 0.433 716 S N 0.633 116.078 115.700 -0.424 0.000 2.425 716 S HA 0.019 4.383 4.470 -0.178 0.000 0.225 716 S C 2.050 176.387 174.600 -0.437 0.000 1.024 716 S CA 0.649 58.609 58.200 -0.401 0.000 0.951 716 S CB -0.030 62.899 63.200 -0.451 0.000 0.796 716 S HN 0.460 nan 8.310 nan 0.000 0.498 717 A N 1.454 123.935 122.820 -0.565 0.000 1.933 717 A HA -0.139 4.074 4.320 -0.178 0.000 0.218 717 A C 2.121 179.600 177.584 -0.176 0.000 1.175 717 A CA 1.172 53.023 52.037 -0.309 0.000 0.628 717 A CB -0.415 18.469 19.000 -0.194 0.000 0.814 717 A HN 0.347 nan 8.150 nan 0.000 0.444 718 Q N -0.378 119.315 119.800 -0.179 0.000 2.123 718 Q HA -0.022 4.211 4.340 -0.178 0.000 0.199 718 Q C 2.141 178.085 176.000 -0.094 0.000 0.966 718 Q CA 1.103 56.856 55.803 -0.084 0.000 0.845 718 Q CB -0.371 28.377 28.738 0.017 0.000 0.907 718 Q HN 0.784 nan 8.270 nan 0.000 0.439 719 I N 1.169 121.653 120.570 -0.142 0.000 2.179 719 I HA -0.287 3.776 4.170 -0.178 0.000 0.242 719 I C 2.504 178.451 176.117 -0.284 0.000 1.088 719 I CA 1.511 62.684 61.300 -0.210 0.000 1.357 719 I CB -0.449 37.423 38.000 -0.213 0.000 1.051 719 I HN 0.184 nan 8.210 nan 0.000 0.409 720 S N 0.886 116.445 115.700 -0.236 0.000 2.368 720 S HA -0.262 4.101 4.470 -0.178 0.000 0.225 720 S C 2.016 176.595 174.600 -0.034 0.000 1.030 720 S CA 1.338 59.438 58.200 -0.167 0.000 0.999 720 S CB -0.456 62.791 63.200 0.078 0.000 0.844 720 S HN 0.373 nan 8.310 nan 0.000 0.459 721 K N 1.837 122.216 120.400 -0.034 0.000 2.103 721 K HA 0.003 4.216 4.320 -0.178 0.000 0.207 721 K C 2.235 178.824 176.600 -0.018 0.000 1.048 721 K CA 1.207 57.492 56.287 -0.003 0.000 0.930 721 K CB -0.652 31.841 32.500 -0.012 0.000 0.716 721 K HN 0.449 nan 8.250 nan 0.000 0.444 722 A N 0.897 123.676 122.820 -0.068 0.000 1.898 722 A HA -0.061 4.152 4.320 -0.178 0.000 0.216 722 A C 2.063 179.593 177.584 -0.091 0.000 1.181 722 A CA 1.151 53.143 52.037 -0.075 0.000 0.620 722 A CB -0.516 18.424 19.000 -0.100 0.000 0.819 722 A HN 0.312 nan 8.150 nan 0.000 0.442 723 L N -0.569 120.550 121.223 -0.174 0.000 2.141 723 L HA -0.121 4.113 4.340 -0.178 0.000 0.209 723 L C 2.423 179.336 176.870 0.071 0.000 1.094 723 L CA 0.721 55.475 54.840 -0.143 0.000 0.763 723 L CB -0.526 41.275 42.059 -0.431 0.000 0.908 723 L HN 0.221 nan 8.230 nan 0.000 0.437 724 V N -0.236 119.749 119.914 0.118 0.000 2.427 724 V HA -0.259 3.754 4.120 -0.178 0.000 0.248 724 V C 1.945 178.082 176.094 0.073 0.000 1.051 724 V CA 1.758 64.139 62.300 0.136 0.000 1.048 724 V CB -0.446 31.455 31.823 0.130 0.000 0.666 724 V HN 0.419 nan 8.190 nan 0.000 0.456 725 D N 0.192 120.617 120.400 0.041 0.000 2.269 725 D HA -0.075 4.459 4.640 -0.178 0.000 0.208 725 D C 1.745 178.064 176.300 0.032 0.000 0.963 725 D CA 1.489 55.507 54.000 0.030 0.000 0.864 725 D CB 0.068 40.878 40.800 0.016 0.000 0.936 725 D HN 0.554 nan 8.370 nan 0.000 0.505 726 V N -3.536 116.400 119.914 0.036 0.000 3.542 726 V HA 0.492 4.505 4.120 -0.178 0.000 0.296 726 V C 1.202 177.331 176.094 0.059 0.000 1.364 726 V CA 0.224 62.550 62.300 0.043 0.000 1.118 726 V CB -0.116 31.732 31.823 0.041 0.000 0.972 726 V HN 0.118 nan 8.190 nan 0.000 0.430 727 G N 0.615 109.457 108.800 0.069 0.000 2.246 727 G HA2 -0.189 3.665 3.960 -0.178 0.000 0.273 727 G HA3 -0.189 3.665 3.960 -0.178 0.000 0.273 727 G C -0.073 174.890 174.900 0.106 0.000 1.055 727 G CA 0.302 45.450 45.100 0.079 0.000 0.851 727 G HN 0.838 nan 8.290 nan 0.000 0.500 728 V N 0.403 120.403 119.914 0.144 0.000 2.407 728 V HA 0.435 4.448 4.120 -0.178 0.000 0.278 728 V C 0.492 176.762 176.094 0.293 0.000 1.037 728 V CA -0.498 61.920 62.300 0.197 0.000 0.900 728 V CB 1.734 33.672 31.823 0.192 0.000 0.983 728 V HN 0.455 nan 8.190 nan 0.000 0.459 729 D N 4.067 124.608 120.400 0.234 0.000 2.302 729 D HA 0.579 5.113 4.640 -0.178 0.000 0.248 729 D C -0.605 175.902 176.300 0.345 0.000 1.094 729 D CA 0.195 54.308 54.000 0.188 0.000 0.897 729 D CB 0.723 41.580 40.800 0.094 0.000 1.200 729 D HN 0.375 nan 8.370 nan 0.000 0.429 730 F N -0.220 119.802 119.950 0.120 0.000 2.773 730 F HA 0.444 4.863 4.527 -0.180 0.000 0.314 730 F C -1.494 174.356 175.800 0.084 0.000 1.160 730 F CA -1.192 56.900 58.000 0.152 0.000 0.920 730 F CB 0.836 39.953 39.000 0.196 0.000 1.323 730 F HN 0.038 nan 8.300 nan 0.000 0.457 731 Q N 1.662 121.565 119.800 0.171 0.000 2.230 731 Q HA 0.787 5.020 4.340 -0.178 0.000 0.253 731 Q C -0.691 175.326 176.000 0.028 0.000 0.919 731 Q CA -0.629 55.183 55.803 0.015 0.000 0.908 731 Q CB 1.916 30.677 28.738 0.039 0.000 1.245 731 Q HN 1.004 nan 8.270 nan 0.000 0.437 732 A N 2.092 124.896 122.820 -0.028 0.000 2.469 732 A HA 0.876 5.090 4.320 -0.178 0.000 0.299 732 A C -1.149 176.380 177.584 -0.090 0.000 1.098 732 A CA -0.619 51.426 52.037 0.014 0.000 0.737 732 A CB 1.846 20.925 19.000 0.132 0.000 1.312 732 A HN 0.630 nan 8.150 nan 0.000 0.414 733 M N 1.442 120.971 119.600 -0.118 0.000 2.274 733 M HA 0.525 4.898 4.480 -0.178 0.000 0.272 733 M C -1.915 174.261 176.300 -0.206 0.000 1.053 733 M CA -0.521 54.567 55.300 -0.354 0.000 0.978 733 M CB 1.015 33.315 32.600 -0.500 0.000 1.836 733 M HN 0.915 nan 8.290 nan 0.000 0.484 734 W N 4.307 125.469 121.300 -0.230 0.000 2.448 734 W HA 0.761 5.315 4.660 -0.176 0.000 0.339 734 W C -1.913 174.351 176.519 -0.424 0.000 1.124 734 W CA -0.727 56.561 57.345 -0.096 0.000 1.262 734 W CB 0.280 29.739 29.460 -0.002 0.000 1.251 734 W HN 0.606 nan 8.180 nan 0.000 0.597 735 Y N 2.212 122.661 120.300 0.249 0.000 2.345 735 Y HA 0.300 4.744 4.550 -0.177 0.000 0.331 735 Y C 0.514 176.554 175.900 0.233 0.000 0.959 735 Y CA -1.082 57.088 58.100 0.117 0.000 1.204 735 Y CB 1.454 39.952 38.460 0.063 0.000 1.135 735 Y HN 0.413 nan 8.280 nan 0.000 0.477 736 T N 4.857 119.598 114.554 0.312 0.000 2.793 736 T HA 0.001 4.244 4.350 -0.178 0.000 0.289 736 T C 0.146 174.944 174.700 0.163 0.000 0.956 736 T CA 0.544 62.779 62.100 0.224 0.000 1.177 736 T CB -0.147 68.792 68.868 0.119 0.000 0.897 736 T HN 0.722 nan 8.240 nan 0.000 0.533 737 D N 0.697 121.177 120.400 0.134 0.000 2.978 737 D HA -0.125 4.409 4.640 -0.178 0.000 0.205 737 D C 0.364 176.831 176.300 0.278 0.000 1.093 737 D CA 1.170 55.201 54.000 0.052 0.000 1.006 737 D CB -0.399 40.233 40.800 -0.281 0.000 1.116 737 D HN 0.560 nan 8.370 nan 0.000 0.419 738 E N 1.102 121.475 120.200 0.288 0.000 2.373 738 E HA 0.315 4.558 4.350 -0.178 0.000 0.263 738 E C 0.798 177.606 176.600 0.346 0.000 1.073 738 E CA -0.017 56.566 56.400 0.305 0.000 0.894 738 E CB 0.930 30.793 29.700 0.271 0.000 1.008 738 E HN 0.409 nan 8.360 nan 0.000 0.420 739 D N -0.721 119.886 120.400 0.344 0.000 2.570 739 D HA 0.012 4.545 4.640 -0.178 0.000 0.266 739 D C 1.034 177.564 176.300 0.383 0.000 1.182 739 D CA -0.282 53.941 54.000 0.371 0.000 1.088 739 D CB -0.243 40.796 40.800 0.399 0.000 1.186 739 D HN 0.429 nan 8.370 nan 0.000 0.618 740 H N -1.522 117.726 119.070 0.298 0.000 2.489 740 H HA 0.085 4.535 4.556 -0.175 0.000 0.293 740 H C 1.881 177.452 175.328 0.404 0.000 1.066 740 H CA 2.155 58.397 56.048 0.322 0.000 1.305 740 H CB -0.371 29.556 29.762 0.275 0.000 1.386 740 H HN 0.476 nan 8.280 nan 0.000 0.551 741 G N -0.134 108.808 108.800 0.236 0.000 2.494 741 G HA2 -0.021 3.832 3.960 -0.178 0.000 0.216 741 G HA3 -0.021 3.832 3.960 -0.178 0.000 0.216 741 G C 0.707 175.751 174.900 0.239 0.000 1.140 741 G CA 0.360 45.504 45.100 0.073 0.000 0.801 741 G HN 0.527 nan 8.290 nan 0.000 0.536 742 I N 0.087 120.845 120.570 0.314 0.000 6.697 742 I HA -0.318 3.745 4.170 -0.178 0.000 0.126 742 I C 1.595 177.836 176.117 0.207 0.000 1.764 742 I CA 0.074 61.519 61.300 0.242 0.000 2.245 742 I CB -1.301 36.830 38.000 0.217 0.000 3.404 742 I HN 0.254 nan 8.210 nan 0.000 0.228 743 A N 0.163 123.078 122.820 0.159 0.000 2.267 743 A HA 0.258 4.471 4.320 -0.178 0.000 0.213 743 A C 1.183 178.814 177.584 0.079 0.000 1.192 743 A CA 0.251 52.350 52.037 0.103 0.000 0.851 743 A CB 0.176 19.206 19.000 0.050 0.000 0.881 743 A HN 0.437 nan 8.150 nan 0.000 0.494 744 S N 0.635 116.397 115.700 0.104 0.000 2.558 744 S HA 0.076 4.439 4.470 -0.178 0.000 0.293 744 S C 1.510 176.160 174.600 0.084 0.000 1.292 744 S CA 0.466 58.719 58.200 0.089 0.000 1.063 744 S CB 1.118 64.379 63.200 0.102 0.000 0.831 744 S HN 0.596 nan 8.310 nan 0.000 0.499 745 S N 3.188 118.919 115.700 0.051 0.000 2.380 745 S HA -0.252 4.111 4.470 -0.178 0.000 0.229 745 S C 2.312 176.968 174.600 0.093 0.000 1.050 745 S CA 2.472 60.700 58.200 0.046 0.000 1.100 745 S CB -0.946 62.265 63.200 0.018 0.000 0.984 745 S HN 0.981 nan 8.310 nan 0.000 0.434 746 T N -0.529 114.073 114.554 0.080 0.000 2.821 746 T HA 0.181 4.425 4.350 -0.178 0.000 0.267 746 T C 1.937 176.702 174.700 0.108 0.000 1.046 746 T CA 1.429 63.582 62.100 0.089 0.000 1.139 746 T CB -0.872 68.040 68.868 0.073 0.000 0.871 746 T HN 0.510 nan 8.240 nan 0.000 0.454 747 A N 1.288 124.154 122.820 0.077 0.000 1.898 747 A HA -0.042 4.171 4.320 -0.178 0.000 0.216 747 A C 2.181 179.733 177.584 -0.053 0.000 1.181 747 A CA 1.906 53.926 52.037 -0.028 0.000 0.620 747 A CB -1.250 17.708 19.000 -0.070 0.000 0.819 747 A HN 0.777 nan 8.150 nan 0.000 0.442 748 H N -0.104 118.960 119.070 -0.011 0.000 2.319 748 H HA -0.161 4.287 4.556 -0.180 0.000 0.299 748 H C 2.116 177.526 175.328 0.138 0.000 1.092 748 H CA 2.387 58.486 56.048 0.086 0.000 1.302 748 H CB -0.198 29.602 29.762 0.064 0.000 1.373 748 H HN 0.568 nan 8.280 nan 0.000 0.497 749 Q N -0.990 118.849 119.800 0.065 0.000 2.124 749 Q HA -0.193 4.040 4.340 -0.178 0.000 0.202 749 Q C 2.207 178.212 176.000 0.008 0.000 0.977 749 Q CA 1.340 57.141 55.803 -0.003 0.000 0.850 749 Q CB -0.172 28.591 28.738 0.041 0.000 0.901 749 Q HN 0.643 nan 8.270 nan 0.000 0.429 750 H N 0.742 119.800 119.070 -0.021 0.000 2.326 750 H HA -0.053 4.397 4.556 -0.176 0.000 0.301 750 H C 2.016 177.352 175.328 0.013 0.000 1.081 750 H CA 1.265 57.331 56.048 0.031 0.000 1.334 750 H CB -0.020 29.812 29.762 0.118 0.000 1.385 750 H HN 0.267 nan 8.280 nan 0.000 0.504 751 I N 0.183 120.747 120.570 -0.010 0.000 2.315 751 I HA -0.306 3.758 4.170 -0.178 0.000 0.248 751 I C 1.645 177.516 176.117 -0.410 0.000 1.117 751 I CA 1.176 62.373 61.300 -0.170 0.000 1.404 751 I CB -0.230 37.495 38.000 -0.460 0.000 1.071 751 I HN 0.173 nan 8.210 nan 0.000 0.419 752 Y N 0.681 120.755 120.300 -0.377 0.000 2.337 752 Y HA -0.163 4.275 4.550 -0.186 0.000 0.293 752 Y C 2.670 178.340 175.900 -0.384 0.000 1.123 752 Y CA 1.697 59.448 58.100 -0.583 0.000 1.201 752 Y CB -0.515 37.613 38.460 -0.553 0.000 1.011 752 Y HN 0.117 nan 8.280 nan 0.000 0.545 753 T N -1.579 112.895 114.554 -0.133 0.000 2.737 753 T HA -0.234 4.009 4.350 -0.178 0.000 0.265 753 T C 1.517 176.110 174.700 -0.178 0.000 1.038 753 T CA 1.888 63.880 62.100 -0.180 0.000 1.144 753 T CB -0.482 68.284 68.868 -0.171 0.000 0.866 753 T HN 0.395 nan 8.240 nan 0.000 0.434 754 H N 0.853 119.807 119.070 -0.193 0.000 2.321 754 H HA 0.087 4.536 4.556 -0.178 0.000 0.300 754 H C 2.206 177.512 175.328 -0.038 0.000 1.087 754 H CA 1.596 57.604 56.048 -0.068 0.000 1.319 754 H CB -0.254 29.461 29.762 -0.079 0.000 1.379 754 H HN 0.239 nan 8.280 nan 0.000 0.501 755 M N -0.805 118.708 119.600 -0.145 0.000 2.159 755 M HA -0.168 4.205 4.480 -0.178 0.000 0.263 755 M C 2.396 178.781 176.300 0.142 0.000 1.063 755 M CA 1.513 56.709 55.300 -0.172 0.000 1.110 755 M CB 0.008 32.198 32.600 -0.684 0.000 1.374 755 M HN 0.223 nan 8.290 nan 0.000 0.411 756 S N -0.573 115.238 115.700 0.186 0.000 2.368 756 S HA -0.179 4.184 4.470 -0.178 0.000 0.225 756 S C 1.560 176.256 174.600 0.161 0.000 1.030 756 S CA 1.347 59.770 58.200 0.372 0.000 0.999 756 S CB -0.649 62.755 63.200 0.341 0.000 0.844 756 S HN 0.556 nan 8.310 nan 0.000 0.459 757 H N -0.456 118.666 119.070 0.087 0.000 2.319 757 H HA -0.092 4.361 4.556 -0.172 0.000 0.299 757 H C 1.944 177.271 175.328 -0.003 0.000 1.092 757 H CA 1.832 57.883 56.048 0.006 0.000 1.302 757 H CB -0.242 29.463 29.762 -0.095 0.000 1.373 757 H HN 0.393 nan 8.280 nan 0.000 0.497 758 F N 0.780 120.713 119.950 -0.029 0.000 2.134 758 F HA -0.201 4.215 4.527 -0.185 0.000 0.299 758 F C 2.051 177.800 175.800 -0.086 0.000 1.097 758 F CA 0.925 58.879 58.000 -0.078 0.000 1.264 758 F CB -0.118 38.815 39.000 -0.112 0.000 1.001 758 F HN 0.073 nan 8.300 nan 0.000 0.479 759 I N 0.705 121.293 120.570 0.032 0.000 2.202 759 I HA -0.254 3.809 4.170 -0.178 0.000 0.242 759 I C 2.239 178.169 176.117 -0.312 0.000 1.091 759 I CA 1.461 62.619 61.300 -0.236 0.000 1.368 759 I CB -1.171 36.791 38.000 -0.062 0.000 1.058 759 I HN 0.200 nan 8.210 nan 0.000 0.410 760 K N 0.146 120.509 120.400 -0.062 0.000 2.063 760 K HA -0.266 3.947 4.320 -0.178 0.000 0.208 760 K C 2.052 178.636 176.600 -0.027 0.000 1.048 760 K CA 1.500 57.797 56.287 0.018 0.000 0.928 760 K CB -0.187 32.370 32.500 0.096 0.000 0.713 760 K HN 0.193 nan 8.250 nan 0.000 0.442 761 Q N 1.015 120.759 119.800 -0.093 0.000 2.002 761 Q HA -0.227 4.006 4.340 -0.178 0.000 0.204 761 Q C 2.224 178.111 176.000 -0.188 0.000 0.988 761 Q CA 2.103 57.825 55.803 -0.135 0.000 0.843 761 Q CB -0.760 27.864 28.738 -0.191 0.000 0.908 761 Q HN 0.410 nan 8.270 nan 0.000 0.420 762 c N -0.422 117.947 118.600 -0.385 0.000 2.403 762 c HA -0.131 4.333 4.570 -0.178 0.000 0.277 762 c C 1.849 175.914 174.090 -0.042 0.000 1.248 762 c CA 0.831 56.944 56.329 -0.359 0.000 1.762 762 c CB -1.295 40.827 42.510 -0.647 0.000 2.014 762 c HN 0.634 nan 8.230 nan 0.000 0.486 763 F N 1.426 121.342 119.950 -0.056 0.000 2.693 763 F HA 0.250 4.657 4.527 -0.200 0.000 0.303 763 F C 1.565 177.355 175.800 -0.018 0.000 1.097 763 F CA 0.313 58.300 58.000 -0.021 0.000 1.330 763 F CB -1.111 37.885 39.000 -0.006 0.000 1.067 763 F HN 0.179 nan 8.300 nan 0.000 0.565 764 S N 0.891 116.674 115.700 0.138 0.000 3.631 764 S HA -0.219 4.144 4.470 -0.178 0.000 0.366 764 S C -0.040 174.607 174.600 0.080 0.000 0.993 764 S CA 0.077 58.323 58.200 0.076 0.000 1.167 764 S CB -2.270 60.964 63.200 0.057 0.000 0.909 764 S HN 0.251 nan 8.310 nan 0.000 0.478 765 L N 1.032 122.313 121.223 0.097 0.000 2.289 765 L HA 0.460 4.693 4.340 -0.178 0.000 0.285 765 L C -1.307 175.605 176.870 0.071 0.000 1.049 765 L CA -2.135 52.758 54.840 0.088 0.000 0.804 765 L CB 0.359 42.486 42.059 0.114 0.000 1.195 765 L HN 0.039 nan 8.230 nan 0.000 0.428 766 P HA 0.000 nan 4.420 nan 0.000 0.216 766 P CA 0.000 63.133 63.100 0.055 0.000 0.800 766 P CB 0.000 31.728 31.700 0.046 0.000 0.726