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 2uuv_1_A DATA FIRST_RESID 12 DATA SEQUENCE HIDLYQQIKW NGWGDTRKFL HQLKPSGTIA MTTPEVSSVP LPSLRGFIKK DATA SEQUENCE ELTXXXXXXX XFVLDETPAL QIENIHVDPP KQYPEFVREL KAFFLPDQLK DATA SEQUENCE DDKLARITHT FGKSLRDLIR VRIGQVKNAP DLIVLPHSHE EVERLVQLAH DATA SEQUENCE KYNVVIIPMG GGSNIVGAIE PVSNERFTVS IDMRRMNKVL WVDRREMTAC DATA SEQUENCE IQVGIMGPEL EKQLHKQGVS LGHDPDSFEF STLGGWLATC SSGHQSDKYG DATA SEQUENCE DIEDMAVSFR TVTPTGTLEL RXXXXXXXGI NYKHIILGSE GTLGIITEAV DATA SEQUENCE MKVHAVPQAV EYYGFLFPTF AHAVSALQQI RSSEVIPTMI RVYDPEETQL DATA SEQUENCE SFAWKPXXXX XXXXTSAMVK KYLHYIRSFD FKNVCLSIIG FEGPKKVVDF DATA SEQUENCE HRTSVFDILS KNAAFGLGSA PGKTWAEKRY DLPYIRDFLL DHNMWVDVAE DATA SEQUENCE TTVSYANLQT LWKDAKQTFV KHFKDQGIPA WICAHISHTY TNGVCLYFIF DATA SEQUENCE ASKQNXXXXX XXYIEAKKLM TDIIFKYGGS XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE RGWINVYRSL KETIDPKDIC NPR 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 12 H HA 0.000 nan 4.556 nan 0.000 0.296 12 H C 0.000 175.311 175.328 -0.028 0.000 0.993 12 H CA 0.000 56.039 56.048 -0.015 0.000 1.023 12 H CB 0.000 29.759 29.762 -0.005 0.000 1.292 13 I N 4.259 124.540 120.570 -0.481 0.000 2.377 13 I HA 0.143 4.314 4.170 0.002 0.000 0.293 13 I C 0.286 176.006 176.117 -0.661 0.000 0.987 13 I CA -0.601 60.438 61.300 -0.436 0.000 1.185 13 I CB 1.419 39.267 38.000 -0.252 0.000 1.341 13 I HN 0.429 nan 8.210 nan 0.000 0.455 14 D N 4.915 125.011 120.400 -0.506 0.000 2.313 14 D HA 0.191 4.832 4.640 0.002 0.000 0.247 14 D C 1.258 177.391 176.300 -0.279 0.000 1.094 14 D CA -0.213 53.584 54.000 -0.337 0.000 0.925 14 D CB 1.927 42.647 40.800 -0.134 0.000 1.188 14 D HN 0.436 nan 8.370 nan 0.000 0.430 15 L N 1.400 122.574 121.223 -0.082 0.000 2.081 15 L HA -0.269 4.072 4.340 0.002 0.000 0.212 15 L C 2.389 179.251 176.870 -0.013 0.000 1.080 15 L CA 1.372 56.194 54.840 -0.031 0.000 0.754 15 L CB -0.537 41.539 42.059 0.030 0.000 0.893 15 L HN 0.612 nan 8.230 nan 0.000 0.433 16 Y N -0.515 119.799 120.300 0.024 0.000 2.403 16 Y HA -0.192 4.359 4.550 0.001 0.000 0.291 16 Y C 2.183 178.111 175.900 0.048 0.000 1.143 16 Y CA 0.762 58.879 58.100 0.029 0.000 1.257 16 Y CB -0.746 37.781 38.460 0.113 0.000 0.984 16 Y HN 0.212 nan 8.280 nan 0.000 0.550 17 Q N 0.151 119.641 119.800 -0.517 0.000 2.424 17 Q HA -0.010 4.331 4.340 0.002 0.000 0.204 17 Q C 1.553 177.480 176.000 -0.122 0.000 0.933 17 Q CA 0.823 56.426 55.803 -0.333 0.000 0.929 17 Q CB 0.126 28.580 28.738 -0.474 0.000 1.037 17 Q HN 0.691 nan 8.270 nan 0.000 0.511 18 Q N -0.351 119.388 119.800 -0.102 0.000 2.352 18 Q HA 0.226 4.567 4.340 0.002 0.000 0.212 18 Q C 0.004 175.991 176.000 -0.021 0.000 0.888 18 Q CA 0.094 55.870 55.803 -0.044 0.000 0.934 18 Q CB 1.082 29.793 28.738 -0.046 0.000 1.093 18 Q HN 0.253 nan 8.270 nan 0.000 0.523 19 I N 1.500 122.048 120.570 -0.037 0.000 2.460 19 I HA 0.181 4.351 4.170 0.002 0.000 0.298 19 I C -0.164 175.911 176.117 -0.071 0.000 0.989 19 I CA -0.840 60.383 61.300 -0.128 0.000 1.173 19 I CB 1.515 39.422 38.000 -0.156 0.000 1.338 19 I HN -0.122 nan 8.210 nan 0.000 0.456 20 K N 6.033 126.348 120.400 -0.142 0.000 2.451 20 K HA -0.038 4.283 4.320 0.002 0.000 0.280 20 K C 0.838 177.403 176.600 -0.057 0.000 1.020 20 K CA -0.034 56.189 56.287 -0.106 0.000 1.008 20 K CB 0.739 33.138 32.500 -0.169 0.000 0.917 20 K HN 0.742 nan 8.250 nan 0.000 0.478 21 W N 3.649 124.940 121.300 -0.015 0.000 2.678 21 W HA -0.042 4.618 4.660 -0.000 0.000 0.256 21 W C 0.241 176.757 176.519 -0.005 0.000 1.280 21 W CA 0.443 57.796 57.345 0.013 0.000 1.345 21 W CB -0.378 29.111 29.460 0.048 0.000 1.118 21 W HN 0.552 nan 8.180 nan 0.000 0.629 22 N N 0.385 118.671 118.700 -0.689 0.000 2.365 22 N HA 0.369 5.110 4.740 0.002 0.000 0.257 22 N C 0.124 175.423 175.510 -0.353 0.000 1.287 22 N CA 0.357 53.061 53.050 -0.576 0.000 0.882 22 N CB 0.346 38.241 38.487 -0.987 0.000 1.250 22 N HN 0.118 nan 8.380 nan 0.000 0.507 23 G N -1.065 107.600 108.800 -0.225 0.000 2.588 23 G HA2 0.271 4.232 3.960 0.002 0.000 0.281 23 G HA3 0.271 4.232 3.960 0.002 0.000 0.281 23 G C -2.118 172.777 174.900 -0.009 0.000 1.223 23 G CA -0.852 44.200 45.100 -0.080 0.000 0.871 23 G HN 0.127 nan 8.290 nan 0.000 0.492 24 W N 1.512 122.684 121.300 -0.213 0.000 2.520 24 W HA 0.480 5.141 4.660 0.001 0.000 0.323 24 W C 0.695 176.910 176.519 -0.506 0.000 1.062 24 W CA 0.666 57.796 57.345 -0.357 0.000 1.215 24 W CB 1.049 30.253 29.460 -0.427 0.000 1.340 24 W HN 1.752 nan 8.180 nan 0.000 0.516 25 G N 4.014 111.844 108.800 -1.617 0.000 2.539 25 G HA2 -0.324 3.637 3.960 0.002 0.000 0.256 25 G HA3 -0.324 3.637 3.960 0.002 0.000 0.256 25 G C -0.429 173.921 174.900 -0.916 0.000 1.233 25 G CA 0.215 43.982 45.100 -2.222 0.000 0.936 25 G HN 0.645 nan 8.290 nan 0.000 0.571 26 D N 1.053 121.265 120.400 -0.312 0.000 2.390 26 D HA 0.374 5.015 4.640 0.002 0.000 0.249 26 D C 2.201 178.554 176.300 0.088 0.000 1.144 26 D CA 0.829 54.845 54.000 0.026 0.000 0.880 26 D CB 0.939 41.873 40.800 0.223 0.000 1.182 26 D HN 0.792 nan 8.370 nan 0.000 0.451 27 T N 1.938 116.531 114.554 0.065 0.000 2.897 27 T HA -0.173 4.178 4.350 0.002 0.000 0.271 27 T C 1.449 176.294 174.700 0.242 0.000 1.084 27 T CA 0.972 63.146 62.100 0.124 0.000 1.123 27 T CB -0.048 68.873 68.868 0.087 0.000 0.865 27 T HN 0.434 nan 8.240 nan 0.000 0.496 28 R N 0.646 121.245 120.500 0.166 0.000 2.359 28 R HA 0.348 4.689 4.340 0.002 0.000 0.231 28 R C 0.422 176.649 176.300 -0.122 0.000 0.913 28 R CA -0.028 56.139 56.100 0.112 0.000 1.075 28 R CB 0.240 30.562 30.300 0.036 0.000 1.087 28 R HN 0.376 nan 8.270 nan 0.000 0.515 29 K N 1.337 121.697 120.400 -0.068 0.000 2.471 29 K HA 0.362 4.683 4.320 0.002 0.000 0.252 29 K C -1.530 174.980 176.600 -0.150 0.000 0.938 29 K CA -0.668 55.419 56.287 -0.333 0.000 0.796 29 K CB 0.998 33.324 32.500 -0.289 0.000 1.161 29 K HN -0.061 nan 8.250 nan 0.000 0.425 30 F N 1.321 121.246 119.950 -0.043 0.000 2.744 30 F HA 0.381 4.910 4.527 0.003 0.000 0.311 30 F C -1.674 174.224 175.800 0.163 0.000 1.144 30 F CA -1.418 56.646 58.000 0.107 0.000 0.938 30 F CB 0.743 39.826 39.000 0.139 0.000 1.292 30 F HN 0.133 nan 8.300 nan 0.000 0.444 31 L N 2.147 123.646 121.223 0.460 0.000 2.375 31 L HA 0.664 5.005 4.340 0.002 0.000 0.271 31 L C -0.538 176.697 176.870 0.609 0.000 1.107 31 L CA -0.530 54.489 54.840 0.298 0.000 0.806 31 L CB 1.304 43.332 42.059 -0.052 0.000 1.146 31 L HN 1.006 nan 8.230 nan 0.000 0.447 32 H N -0.448 118.776 119.070 0.256 0.000 3.037 32 H HA 0.340 4.897 4.556 0.002 0.000 0.355 32 H C -1.341 174.132 175.328 0.241 0.000 1.263 32 H CA -1.013 55.262 56.048 0.379 0.000 1.129 32 H CB 1.373 31.347 29.762 0.352 0.000 1.861 32 H HN 0.455 nan 8.280 nan 0.000 0.546 33 Q N 2.367 122.355 119.800 0.314 0.000 2.322 33 Q HA 0.294 4.635 4.340 0.002 0.000 0.256 33 Q C -0.717 175.332 176.000 0.081 0.000 0.960 33 Q CA -0.768 55.117 55.803 0.137 0.000 0.934 33 Q CB 0.807 29.660 28.738 0.191 0.000 1.200 33 Q HN 0.553 nan 8.270 nan 0.000 0.435 34 L N 3.738 124.944 121.223 -0.028 0.000 2.456 34 L HA 0.227 4.567 4.340 0.002 0.000 0.272 34 L C 0.074 176.963 176.870 0.032 0.000 1.189 34 L CA 0.443 55.291 54.840 0.014 0.000 0.846 34 L CB 0.218 42.255 42.059 -0.036 0.000 1.111 34 L HN 0.435 nan 8.230 nan 0.000 0.475 35 K N 2.922 123.350 120.400 0.047 0.000 2.378 35 K HA 0.397 4.718 4.320 0.002 0.000 0.252 35 K C -1.804 174.812 176.600 0.027 0.000 0.931 35 K CA -1.373 54.935 56.287 0.035 0.000 0.794 35 K CB 2.022 34.547 32.500 0.043 0.000 1.181 35 K HN 0.385 nan 8.250 nan 0.000 0.425 36 P HA 0.004 nan 4.420 nan 0.000 0.261 36 P C 0.880 178.185 177.300 0.008 0.000 1.268 36 P CA 0.074 63.182 63.100 0.013 0.000 0.833 36 P CB 0.452 32.158 31.700 0.010 0.000 1.231 37 S N -0.041 115.662 115.700 0.006 0.000 2.382 37 S HA 0.046 4.517 4.470 0.002 0.000 0.228 37 S C 1.937 176.537 174.600 0.001 0.000 1.027 37 S CA 1.334 59.534 58.200 -0.000 0.000 0.991 37 S CB -1.351 61.844 63.200 -0.009 0.000 0.823 37 S HN 0.330 nan 8.310 nan 0.000 0.469 38 G N 0.304 109.104 108.800 0.000 0.000 2.199 38 G HA2 -0.246 3.715 3.960 0.002 0.000 0.254 38 G HA3 -0.246 3.715 3.960 0.002 0.000 0.254 38 G C 0.264 175.158 174.900 -0.010 0.000 0.982 38 G CA 0.331 45.434 45.100 0.005 0.000 0.632 38 G HN 0.732 nan 8.290 nan 0.000 0.529 39 T N 1.687 116.219 114.554 -0.037 0.000 2.933 39 T HA 0.357 4.707 4.350 0.002 0.000 0.306 39 T C 1.061 175.678 174.700 -0.139 0.000 1.045 39 T CA 0.419 62.469 62.100 -0.083 0.000 1.143 39 T CB 0.712 69.526 68.868 -0.090 0.000 1.003 39 T HN 0.349 nan 8.240 nan 0.000 0.540 40 I N 2.667 123.114 120.570 -0.205 0.000 2.474 40 I HA 0.497 4.668 4.170 0.002 0.000 0.287 40 I C 0.581 176.461 176.117 -0.395 0.000 1.048 40 I CA -0.379 60.719 61.300 -0.336 0.000 1.383 40 I CB 0.810 38.523 38.000 -0.479 0.000 1.412 40 I HN 0.645 nan 8.210 nan 0.000 0.531 41 A N 6.551 129.083 122.820 -0.481 0.000 2.469 41 A HA 0.855 5.176 4.320 0.002 0.000 0.299 41 A C -0.995 176.364 177.584 -0.374 0.000 1.098 41 A CA -0.670 51.092 52.037 -0.460 0.000 0.737 41 A CB 1.811 20.508 19.000 -0.505 0.000 1.312 41 A HN 0.644 nan 8.150 nan 0.000 0.414 42 M N 1.349 120.818 119.600 -0.218 0.000 2.181 42 M HA 0.512 4.993 4.480 0.002 0.000 0.323 42 M C -0.692 175.575 176.300 -0.056 0.000 1.004 42 M CA 0.200 55.438 55.300 -0.103 0.000 0.941 42 M CB 1.367 33.903 32.600 -0.108 0.000 1.579 42 M HN 0.565 nan 8.290 nan 0.000 0.427 43 T N 3.743 118.233 114.554 -0.107 0.000 2.845 43 T HA 0.709 5.060 4.350 0.002 0.000 0.288 43 T C -0.188 174.254 174.700 -0.430 0.000 0.980 43 T CA -0.390 61.516 62.100 -0.325 0.000 1.071 43 T CB 0.722 69.198 68.868 -0.653 0.000 0.941 43 T HN 0.791 nan 8.240 nan 0.000 0.487 44 T N 0.316 114.703 114.554 -0.278 0.000 2.901 44 T HA 0.521 4.872 4.350 0.002 0.000 0.293 44 T C -2.154 172.449 174.700 -0.162 0.000 1.084 44 T CA -2.098 59.870 62.100 -0.221 0.000 1.008 44 T CB 1.846 70.633 68.868 -0.134 0.000 1.170 44 T HN 0.172 nan 8.240 nan 0.000 0.509 45 P HA -0.086 nan 4.420 nan 0.000 0.223 45 P C 1.088 178.358 177.300 -0.050 0.000 1.144 45 P CA 1.022 64.083 63.100 -0.064 0.000 0.783 45 P CB 0.172 31.855 31.700 -0.029 0.000 0.771 46 E N -0.525 119.645 120.200 -0.051 0.000 2.216 46 E HA 0.051 4.402 4.350 0.002 0.000 0.192 46 E C 0.634 177.209 176.600 -0.042 0.000 0.973 46 E CA 0.384 56.761 56.400 -0.039 0.000 0.851 46 E CB -0.315 29.367 29.700 -0.031 0.000 0.804 46 E HN 0.102 nan 8.360 nan 0.000 0.477 47 V N 1.149 121.030 119.914 -0.055 0.000 2.686 47 V HA 0.374 4.495 4.120 0.002 0.000 0.306 47 V C -1.078 174.979 176.094 -0.062 0.000 1.065 47 V CA -0.705 61.565 62.300 -0.049 0.000 0.894 47 V CB 2.024 33.822 31.823 -0.042 0.000 1.004 47 V HN 0.229 nan 8.190 nan 0.000 0.424 48 S N 4.368 120.043 115.700 -0.042 0.000 2.554 48 S HA 0.493 4.964 4.470 0.002 0.000 0.278 48 S C 0.481 175.089 174.600 0.012 0.000 1.242 48 S CA 0.529 58.711 58.200 -0.030 0.000 1.051 48 S CB 0.912 64.104 63.200 -0.013 0.000 0.986 48 S HN 1.799 nan 8.310 nan 0.000 0.502 49 S N 1.414 117.165 115.700 0.085 0.000 3.628 49 S HA -0.122 4.349 4.470 0.002 0.000 0.373 49 S C -0.075 174.514 174.600 -0.018 0.000 0.968 49 S CA 0.364 58.633 58.200 0.114 0.000 1.215 49 S CB -1.897 61.389 63.200 0.143 0.000 0.912 49 S HN 0.713 nan 8.310 nan 0.000 0.495 50 V N 2.915 122.798 119.914 -0.052 0.000 2.439 50 V HA 0.220 4.341 4.120 0.002 0.000 0.271 50 V C -1.600 174.409 176.094 -0.141 0.000 1.040 50 V CA -1.420 60.830 62.300 -0.084 0.000 1.002 50 V CB 0.495 32.273 31.823 -0.074 0.000 1.000 50 V HN 0.221 nan 8.190 nan 0.000 0.477 51 P HA 0.269 nan 4.420 nan 0.000 0.275 51 P C -0.753 176.426 177.300 -0.201 0.000 1.227 51 P CA -0.159 62.836 63.100 -0.175 0.000 0.781 51 P CB 0.493 32.118 31.700 -0.125 0.000 0.906 52 L N 4.491 125.550 121.223 -0.273 0.000 2.435 52 L HA 0.349 4.690 4.340 0.002 0.000 0.253 52 L C -1.767 174.956 176.870 -0.245 0.000 1.087 52 L CA -1.706 52.948 54.840 -0.310 0.000 0.950 52 L CB 1.407 43.140 42.059 -0.544 0.000 1.304 52 L HN 0.185 nan 8.230 nan 0.000 0.453 53 P HA -0.079 nan 4.420 nan 0.000 0.220 53 P C 1.260 178.502 177.300 -0.096 0.000 1.148 53 P CA 0.986 64.019 63.100 -0.112 0.000 0.803 53 P CB 0.411 32.064 31.700 -0.078 0.000 0.782 54 S N -1.321 114.316 115.700 -0.105 0.000 2.503 54 S HA 0.048 4.519 4.470 0.002 0.000 0.217 54 S C 1.533 176.090 174.600 -0.071 0.000 0.999 54 S CA -0.022 58.139 58.200 -0.065 0.000 0.914 54 S CB -0.608 62.568 63.200 -0.040 0.000 0.782 54 S HN 0.045 nan 8.310 nan 0.000 0.520 55 L N 2.481 123.602 121.223 -0.170 0.000 2.072 55 L HA 0.160 4.501 4.340 0.002 0.000 0.205 55 L C 2.281 179.104 176.870 -0.079 0.000 1.079 55 L CA 1.575 56.300 54.840 -0.193 0.000 0.752 55 L CB -0.519 41.270 42.059 -0.449 0.000 0.906 55 L HN 0.127 nan 8.230 nan 0.000 0.436 56 R N -0.616 119.834 120.500 -0.084 0.000 2.094 56 R HA -0.174 4.167 4.340 0.002 0.000 0.239 56 R C 2.154 178.443 176.300 -0.017 0.000 1.137 56 R CA 1.735 57.841 56.100 0.010 0.000 0.943 56 R CB -0.923 29.399 30.300 0.038 0.000 0.850 56 R HN 0.521 nan 8.270 nan 0.000 0.433 57 G N -0.034 108.745 108.800 -0.034 0.000 2.440 57 G HA2 -0.318 3.643 3.960 0.002 0.000 0.218 57 G HA3 -0.318 3.643 3.960 0.002 0.000 0.218 57 G C 1.330 176.183 174.900 -0.078 0.000 1.154 57 G CA 0.707 45.762 45.100 -0.075 0.000 0.767 57 G HN 0.422 nan 8.290 nan 0.000 0.552 58 F N 1.103 120.970 119.950 -0.139 0.000 2.095 58 F HA -0.043 4.484 4.527 0.001 0.000 0.298 58 F C 2.525 178.212 175.800 -0.190 0.000 1.104 58 F CA 1.348 59.269 58.000 -0.131 0.000 1.232 58 F CB -0.031 38.901 39.000 -0.114 0.000 0.987 58 F HN 0.093 nan 8.300 nan 0.000 0.475 59 I N 0.121 120.631 120.570 -0.100 0.000 2.252 59 I HA -0.307 3.864 4.170 0.002 0.000 0.245 59 I C 2.513 178.415 176.117 -0.358 0.000 1.102 59 I CA 1.435 62.636 61.300 -0.166 0.000 1.385 59 I CB -0.598 37.439 38.000 0.062 0.000 1.064 59 I HN 0.102 nan 8.210 nan 0.000 0.414 60 K N 1.706 121.719 120.400 -0.645 0.000 2.009 60 K HA -0.292 4.029 4.320 0.002 0.000 0.210 60 K C 2.255 178.493 176.600 -0.604 0.000 1.049 60 K CA 1.987 57.553 56.287 -1.203 0.000 0.929 60 K CB -0.143 31.569 32.500 -1.313 0.000 0.714 60 K HN 0.149 nan 8.250 nan 0.000 0.440 61 K N 0.299 120.443 120.400 -0.428 0.000 2.032 61 K HA -0.180 4.141 4.320 0.002 0.000 0.209 61 K C 1.673 178.118 176.600 -0.259 0.000 1.048 61 K CA 1.870 57.982 56.287 -0.291 0.000 0.927 61 K CB 0.035 32.388 32.500 -0.245 0.000 0.712 61 K HN 0.145 nan 8.250 nan 0.000 0.441 62 E N -0.115 119.864 120.200 -0.368 0.000 2.299 62 E HA 0.022 4.373 4.350 0.002 0.000 0.193 62 E C 0.401 176.926 176.600 -0.125 0.000 0.998 62 E CA 0.599 56.845 56.400 -0.257 0.000 0.851 62 E CB 0.457 29.846 29.700 -0.520 0.000 0.795 62 E HN 0.331 nan 8.360 nan 0.000 0.492 63 L N 1.386 122.518 121.223 -0.151 0.000 2.613 63 L HA 0.160 4.501 4.340 0.002 0.000 0.275 63 L C -0.213 176.656 176.870 -0.000 0.000 1.453 63 L CA -0.317 54.489 54.840 -0.057 0.000 0.725 63 L CB 1.136 43.164 42.059 -0.053 0.000 1.013 63 L HN -0.122 nan 8.230 nan 0.000 0.520 74 V N 6.063 125.687 119.914 -0.483 0.000 2.398 74 V HA 0.414 4.535 4.120 0.002 0.000 0.286 74 V C -0.149 175.557 176.094 -0.646 0.000 1.026 74 V CA -0.888 61.131 62.300 -0.468 0.000 0.868 74 V CB 1.528 33.231 31.823 -0.201 0.000 0.982 74 V HN 0.506 nan 8.190 nan 0.000 0.443 75 L N 4.656 125.540 121.223 -0.566 0.000 2.418 75 L HA 0.245 4.586 4.340 0.002 0.000 0.274 75 L C 0.551 177.352 176.870 -0.114 0.000 1.135 75 L CA 0.346 54.983 54.840 -0.337 0.000 0.870 75 L CB -0.136 41.772 42.059 -0.252 0.000 1.154 75 L HN 0.643 nan 8.230 nan 0.000 0.462 76 D N 3.966 124.317 120.400 -0.083 0.000 2.424 76 D HA 0.076 4.717 4.640 0.002 0.000 0.244 76 D C 0.163 176.444 176.300 -0.031 0.000 1.134 76 D CA 0.153 54.128 54.000 -0.043 0.000 0.881 76 D CB 1.177 41.958 40.800 -0.032 0.000 1.191 76 D HN 0.457 nan 8.370 nan 0.000 0.445 77 E N 0.107 120.262 120.200 -0.074 0.000 2.156 77 E HA 0.288 4.639 4.350 0.002 0.000 0.279 77 E C -0.321 176.183 176.600 -0.161 0.000 0.965 77 E CA -0.521 55.770 56.400 -0.181 0.000 0.789 77 E CB 1.192 30.795 29.700 -0.160 0.000 1.098 77 E HN 0.320 nan 8.360 nan 0.000 0.397 78 T N 0.507 114.930 114.554 -0.218 0.000 3.466 78 T HA 0.301 4.652 4.350 0.002 0.000 0.297 78 T C -2.420 172.186 174.700 -0.158 0.000 1.640 78 T CA -1.924 60.095 62.100 -0.135 0.000 1.631 78 T CB 0.193 69.016 68.868 -0.076 0.000 0.928 78 T HN 0.171 nan 8.240 nan 0.000 0.688 79 P HA 0.360 nan 4.420 nan 0.000 0.269 79 P C 0.300 177.538 177.300 -0.104 0.000 1.209 79 P CA -0.218 62.794 63.100 -0.145 0.000 0.776 79 P CB 0.590 32.222 31.700 -0.113 0.000 0.876 80 A N 3.470 126.219 122.820 -0.119 0.000 2.406 80 A HA 0.216 4.537 4.320 0.002 0.000 0.243 80 A C 0.566 178.129 177.584 -0.035 0.000 1.082 80 A CA -0.423 51.553 52.037 -0.100 0.000 0.786 80 A CB -0.406 18.484 19.000 -0.183 0.000 1.029 80 A HN 0.580 nan 8.150 nan 0.000 0.495 81 L N 1.707 122.942 121.223 0.019 0.000 2.456 81 L HA 0.078 4.419 4.340 0.002 0.000 0.272 81 L C 0.605 177.584 176.870 0.182 0.000 1.189 81 L CA -0.449 54.441 54.840 0.083 0.000 0.846 81 L CB 0.388 42.507 42.059 0.099 0.000 1.111 81 L HN 0.695 nan 8.230 nan 0.000 0.475 82 Q N 2.364 122.258 119.800 0.156 0.000 2.421 82 Q HA 0.016 4.357 4.340 0.002 0.000 0.255 82 Q C 1.054 177.170 176.000 0.193 0.000 1.013 82 Q CA 0.146 56.074 55.803 0.208 0.000 0.895 82 Q CB 1.234 30.035 28.738 0.106 0.000 1.271 82 Q HN 0.652 nan 8.270 nan 0.000 0.460 83 I N 1.145 121.780 120.570 0.108 0.000 2.454 83 I HA -0.283 3.888 4.170 0.002 0.000 0.254 83 I C 0.990 177.044 176.117 -0.104 0.000 1.156 83 I CA 1.189 62.369 61.300 -0.199 0.000 1.433 83 I CB 0.326 37.925 38.000 -0.669 0.000 1.082 83 I HN 0.592 nan 8.210 nan 0.000 0.432 84 E N 0.487 120.662 120.200 -0.042 0.000 2.338 84 E HA -0.142 4.209 4.350 0.002 0.000 0.197 84 E C 1.242 177.847 176.600 0.008 0.000 1.007 84 E CA 0.850 57.237 56.400 -0.022 0.000 0.849 84 E CB -0.280 29.414 29.700 -0.010 0.000 0.774 84 E HN 0.584 nan 8.360 nan 0.000 0.506 85 N N -0.276 118.442 118.700 0.030 0.000 2.336 85 N HA 0.151 4.892 4.740 0.002 0.000 0.189 85 N C -0.442 175.106 175.510 0.063 0.000 1.113 85 N CA -0.107 52.971 53.050 0.046 0.000 0.858 85 N CB 0.570 39.087 38.487 0.051 0.000 0.970 85 N HN 0.065 nan 8.380 nan 0.000 0.471 86 I N 0.681 121.284 120.570 0.056 0.000 2.336 86 I HA 0.112 4.283 4.170 0.002 0.000 0.292 86 I C -0.200 175.966 176.117 0.082 0.000 0.991 86 I CA -0.786 60.560 61.300 0.076 0.000 1.227 86 I CB 0.919 38.961 38.000 0.070 0.000 1.366 86 I HN 0.107 nan 8.210 nan 0.000 0.466 87 H N 6.250 125.336 119.070 0.025 0.000 2.620 87 H HA 0.504 5.061 4.556 0.001 0.000 0.313 87 H C -1.293 174.048 175.328 0.023 0.000 1.075 87 H CA -0.236 55.822 56.048 0.017 0.000 1.397 87 H CB 0.971 30.744 29.762 0.018 0.000 1.446 87 H HN 0.271 nan 8.280 nan 0.000 0.493 88 V N 5.625 125.187 119.914 -0.587 0.000 2.483 88 V HA 0.125 4.246 4.120 0.002 0.000 0.297 88 V C -0.297 175.400 176.094 -0.662 0.000 1.027 88 V CA -1.179 60.826 62.300 -0.492 0.000 0.855 88 V CB 1.541 33.236 31.823 -0.214 0.000 0.995 88 V HN 0.872 nan 8.190 nan 0.000 0.424 89 D N 6.247 126.337 120.400 -0.516 0.000 2.548 89 D HA 0.087 4.728 4.640 0.002 0.000 0.231 89 D C -1.960 174.247 176.300 -0.154 0.000 1.142 89 D CA -0.324 53.542 54.000 -0.223 0.000 0.866 89 D CB 0.704 41.468 40.800 -0.061 0.000 1.190 89 D HN 0.330 nan 8.370 nan 0.000 0.469 90 P HA 0.091 nan 4.420 nan 0.000 0.269 90 P C -2.489 174.773 177.300 -0.063 0.000 1.211 90 P CA -0.846 62.219 63.100 -0.058 0.000 0.781 90 P CB -0.555 31.137 31.700 -0.015 0.000 0.877 91 P HA 0.136 nan 4.420 nan 0.000 0.272 91 P C 0.023 177.304 177.300 -0.031 0.000 1.223 91 P CA -0.016 63.033 63.100 -0.085 0.000 0.784 91 P CB 0.396 32.055 31.700 -0.068 0.000 0.923 92 K N 1.358 121.724 120.400 -0.056 0.000 2.187 92 K HA 0.167 4.488 4.320 0.002 0.000 0.247 92 K C 0.188 176.944 176.600 0.259 0.000 1.019 92 K CA -0.233 56.095 56.287 0.068 0.000 0.893 92 K CB 0.203 32.753 32.500 0.084 0.000 1.025 92 K HN 0.465 nan 8.250 nan 0.000 0.500 93 Q N 0.583 120.543 119.800 0.267 0.000 2.309 93 Q HA 0.319 4.660 4.340 0.002 0.000 0.264 93 Q C -1.362 174.805 176.000 0.278 0.000 1.008 93 Q CA -0.561 55.416 55.803 0.290 0.000 0.853 93 Q CB 1.887 30.711 28.738 0.142 0.000 1.314 93 Q HN 0.594 nan 8.270 nan 0.000 0.448 94 Y N 2.397 122.681 120.300 -0.027 0.000 2.517 94 Y HA 0.193 4.744 4.550 0.001 0.000 0.328 94 Y C -2.299 173.471 175.900 -0.217 0.000 1.130 94 Y CA -2.149 55.825 58.100 -0.210 0.000 1.280 94 Y CB 1.395 39.515 38.460 -0.567 0.000 1.101 94 Y HN 0.570 nan 8.280 nan 0.000 0.610 95 P HA -0.229 nan 4.420 nan 0.000 0.215 95 P C 1.319 178.559 177.300 -0.100 0.000 1.153 95 P CA 1.763 64.863 63.100 0.000 0.000 0.853 95 P CB 0.310 32.031 31.700 0.035 0.000 0.788 96 E N -0.661 119.492 120.200 -0.077 0.000 2.106 96 E HA -0.197 4.154 4.350 0.002 0.000 0.192 96 E C 2.136 178.348 176.600 -0.647 0.000 0.984 96 E CA 1.084 57.353 56.400 -0.218 0.000 0.806 96 E CB -1.500 28.196 29.700 -0.007 0.000 0.750 96 E HN 0.321 nan 8.360 nan 0.000 0.458 97 F N 2.232 121.448 119.950 -1.222 0.000 2.084 97 F HA -0.170 4.358 4.527 0.001 0.000 0.296 97 F C 2.338 177.680 175.800 -0.763 0.000 1.111 97 F CA 1.171 58.281 58.000 -1.484 0.000 1.224 97 F CB 0.007 37.922 39.000 -1.808 0.000 0.991 97 F HN -0.203 nan 8.300 nan 0.000 0.471 98 V N 1.280 120.771 119.914 -0.705 0.000 2.343 98 V HA -0.311 3.810 4.120 0.002 0.000 0.247 98 V C 2.530 178.397 176.094 -0.379 0.000 1.051 98 V CA 2.243 64.220 62.300 -0.538 0.000 1.036 98 V CB -0.850 30.815 31.823 -0.264 0.000 0.654 98 V HN 0.340 nan 8.190 nan 0.000 0.451 99 R N -0.066 120.260 120.500 -0.290 0.000 2.113 99 R HA -0.226 4.115 4.340 0.002 0.000 0.244 99 R C 2.353 178.539 176.300 -0.191 0.000 1.142 99 R CA 2.127 58.113 56.100 -0.189 0.000 0.953 99 R CB -0.246 29.972 30.300 -0.137 0.000 0.860 99 R HN 0.577 nan 8.270 nan 0.000 0.438 100 E N 0.107 120.142 120.200 -0.275 0.000 2.110 100 E HA -0.191 4.160 4.350 0.002 0.000 0.193 100 E C 2.014 178.515 176.600 -0.165 0.000 0.988 100 E CA 0.803 57.088 56.400 -0.191 0.000 0.804 100 E CB -0.048 29.550 29.700 -0.171 0.000 0.745 100 E HN 0.215 nan 8.360 nan 0.000 0.458 101 L N 1.223 122.265 121.223 -0.302 0.000 2.046 101 L HA -0.162 4.179 4.340 0.002 0.000 0.208 101 L C 2.160 179.085 176.870 0.092 0.000 1.077 101 L CA 1.674 56.461 54.840 -0.088 0.000 0.747 101 L CB -0.525 41.315 42.059 -0.365 0.000 0.896 101 L HN -0.085 nan 8.230 nan 0.000 0.432 102 K N -0.888 119.490 120.400 -0.037 0.000 2.283 102 K HA -0.002 4.319 4.320 0.002 0.000 0.202 102 K C 1.941 178.550 176.600 0.015 0.000 1.048 102 K CA 0.999 57.284 56.287 -0.004 0.000 0.948 102 K CB -0.248 32.223 32.500 -0.047 0.000 0.742 102 K HN 0.325 nan 8.250 nan 0.000 0.458 103 A N -1.260 121.571 122.820 0.018 0.000 2.123 103 A HA 0.025 4.346 4.320 0.002 0.000 0.214 103 A C 1.754 179.377 177.584 0.066 0.000 1.152 103 A CA 0.674 52.728 52.037 0.027 0.000 0.728 103 A CB -0.227 18.784 19.000 0.019 0.000 0.814 103 A HN 0.384 nan 8.150 nan 0.000 0.464 104 F N -2.188 117.678 119.950 -0.139 0.000 2.577 104 F HA 0.449 4.977 4.527 0.002 0.000 0.276 104 F C -0.006 175.576 175.800 -0.363 0.000 1.032 104 F CA -0.541 57.291 58.000 -0.279 0.000 1.297 104 F CB 0.515 39.270 39.000 -0.408 0.000 1.061 104 F HN 0.025 nan 8.300 nan 0.000 0.680 105 F N 2.162 122.111 119.950 -0.002 0.000 2.379 105 F HA 0.395 4.923 4.527 0.002 0.000 0.332 105 F C 0.094 175.824 175.800 -0.117 0.000 1.096 105 F CA -0.781 57.154 58.000 -0.108 0.000 1.105 105 F CB 0.833 39.804 39.000 -0.048 0.000 1.189 105 F HN -0.304 nan 8.300 nan 0.000 0.515 106 L N 4.100 125.365 121.223 0.070 0.000 2.452 106 L HA 0.122 4.463 4.340 0.002 0.000 0.267 106 L C -1.425 175.475 176.870 0.050 0.000 1.188 106 L CA -1.469 53.391 54.840 0.032 0.000 0.821 106 L CB 0.354 42.436 42.059 0.038 0.000 1.102 106 L HN 0.450 nan 8.230 nan 0.000 0.470 107 P HA -0.203 nan 4.420 nan 0.000 0.215 107 P C 0.952 178.267 177.300 0.025 0.000 1.153 107 P CA 1.294 64.406 63.100 0.020 0.000 0.853 107 P CB -0.047 31.661 31.700 0.014 0.000 0.788 108 D N -0.288 120.138 120.400 0.044 0.000 2.351 108 D HA -0.197 4.444 4.640 0.002 0.000 0.216 108 D C 1.267 177.605 176.300 0.064 0.000 0.968 108 D CA 0.860 54.900 54.000 0.066 0.000 0.899 108 D CB -0.388 40.466 40.800 0.091 0.000 0.907 108 D HN 0.309 nan 8.370 nan 0.000 0.514 109 Q N -0.183 119.630 119.800 0.022 0.000 2.403 109 Q HA 0.249 4.590 4.340 0.002 0.000 0.203 109 Q C 0.137 176.062 176.000 -0.125 0.000 0.932 109 Q CA 0.185 55.957 55.803 -0.051 0.000 0.945 109 Q CB 0.809 29.486 28.738 -0.101 0.000 1.045 109 Q HN 0.351 nan 8.270 nan 0.000 0.511 110 L N 1.388 122.560 121.223 -0.086 0.000 2.356 110 L HA 0.512 4.853 4.340 0.002 0.000 0.277 110 L C -0.615 176.205 176.870 -0.083 0.000 0.996 110 L CA -0.838 53.928 54.840 -0.124 0.000 0.822 110 L CB 1.337 43.331 42.059 -0.107 0.000 1.256 110 L HN -0.198 nan 8.230 nan 0.000 0.413 111 K N 2.385 122.710 120.400 -0.124 0.000 2.427 111 K HA 0.425 4.746 4.320 0.002 0.000 0.252 111 K C -0.769 175.747 176.600 -0.139 0.000 0.931 111 K CA -0.586 55.633 56.287 -0.113 0.000 0.793 111 K CB 2.806 35.216 32.500 -0.150 0.000 1.211 111 K HN 0.667 nan 8.250 nan 0.000 0.426 112 D N -0.691 119.652 120.400 -0.095 0.000 2.602 112 D HA -0.038 4.603 4.640 0.002 0.000 0.265 112 D C -0.302 175.949 176.300 -0.082 0.000 1.454 112 D CA -0.268 53.673 54.000 -0.098 0.000 0.795 112 D CB 0.097 40.861 40.800 -0.060 0.000 1.140 112 D HN 0.478 nan 8.370 nan 0.000 0.486 113 D N 0.591 120.950 120.400 -0.068 0.000 2.361 113 D HA -0.036 4.605 4.640 0.002 0.000 0.239 113 D C 1.069 177.324 176.300 -0.075 0.000 1.200 113 D CA -0.513 53.455 54.000 -0.054 0.000 0.915 113 D CB 2.191 42.977 40.800 -0.025 0.000 1.170 113 D HN -0.047 nan 8.370 nan 0.000 0.444 114 K N -0.394 119.958 120.400 -0.080 0.000 2.044 114 K HA -0.219 4.102 4.320 0.002 0.000 0.210 114 K C 2.164 178.700 176.600 -0.108 0.000 1.049 114 K CA 0.995 57.221 56.287 -0.102 0.000 0.927 114 K CB -0.279 32.150 32.500 -0.118 0.000 0.713 114 K HN 0.396 nan 8.250 nan 0.000 0.443 115 L N 0.955 122.114 121.223 -0.107 0.000 2.012 115 L HA -0.151 4.190 4.340 0.002 0.000 0.210 115 L C 2.250 179.137 176.870 0.028 0.000 1.073 115 L CA 2.159 56.946 54.840 -0.089 0.000 0.748 115 L CB -0.716 41.318 42.059 -0.043 0.000 0.891 115 L HN 0.250 nan 8.230 nan 0.000 0.431 116 A N -0.282 122.530 122.820 -0.013 0.000 1.883 116 A HA -0.264 4.057 4.320 0.002 0.000 0.217 116 A C 2.414 179.923 177.584 -0.126 0.000 1.186 116 A CA 2.136 54.028 52.037 -0.241 0.000 0.624 116 A CB -0.627 18.174 19.000 -0.333 0.000 0.822 116 A HN 0.533 nan 8.150 nan 0.000 0.444 117 R N -0.641 119.794 120.500 -0.109 0.000 2.081 117 R HA -0.011 4.330 4.340 0.002 0.000 0.235 117 R C 2.039 178.335 176.300 -0.007 0.000 1.131 117 R CA 1.532 57.581 56.100 -0.086 0.000 0.960 117 R CB -0.448 29.785 30.300 -0.112 0.000 0.856 117 R HN 0.576 nan 8.270 nan 0.000 0.436 118 I N 0.591 121.184 120.570 0.037 0.000 2.252 118 I HA -0.209 3.962 4.170 0.002 0.000 0.245 118 I C 2.189 178.444 176.117 0.231 0.000 1.102 118 I CA 1.610 63.003 61.300 0.155 0.000 1.385 118 I CB -0.565 37.532 38.000 0.160 0.000 1.064 118 I HN 0.314 nan 8.210 nan 0.000 0.414 119 T N -3.107 111.564 114.554 0.193 0.000 3.118 119 T HA -0.094 4.256 4.350 0.002 0.000 0.260 119 T C 0.972 175.597 174.700 -0.124 0.000 1.139 119 T CA 0.848 63.028 62.100 0.133 0.000 1.085 119 T CB -0.450 68.518 68.868 0.167 0.000 0.934 119 T HN 0.380 nan 8.240 nan 0.000 0.518 120 H N -0.346 118.700 119.070 -0.040 0.000 2.581 120 H HA 0.400 4.957 4.556 0.001 0.000 0.275 120 H C 1.446 176.700 175.328 -0.123 0.000 1.126 120 H CA -0.059 55.937 56.048 -0.087 0.000 1.097 120 H CB 0.621 30.293 29.762 -0.150 0.000 1.626 120 H HN 0.272 nan 8.280 nan 0.000 0.565 121 T N -0.868 113.628 114.554 -0.097 0.000 3.056 121 T HA 0.183 4.534 4.350 0.002 0.000 0.241 121 T C 0.088 174.541 174.700 -0.411 0.000 1.006 121 T CA 0.402 62.287 62.100 -0.359 0.000 1.115 121 T CB 0.325 68.792 68.868 -0.669 0.000 0.939 121 T HN 0.001 nan 8.240 nan 0.000 0.462 122 F N 0.805 120.770 119.950 0.025 0.000 2.492 122 F HA 0.674 5.202 4.527 0.002 0.000 0.327 122 F C 1.104 176.920 175.800 0.026 0.000 1.079 122 F CA -1.175 56.844 58.000 0.031 0.000 0.967 122 F CB 1.304 40.332 39.000 0.045 0.000 1.169 122 F HN 0.102 nan 8.300 nan 0.000 0.472 123 G N 0.855 109.799 108.800 0.239 0.000 2.630 123 G HA2 0.332 4.293 3.960 0.002 0.000 0.223 123 G HA3 0.332 4.293 3.960 0.002 0.000 0.223 123 G C 0.012 175.023 174.900 0.185 0.000 1.434 123 G CA -0.511 44.693 45.100 0.173 0.000 1.057 123 G HN 0.433 nan 8.290 nan 0.000 0.570 124 K N 0.397 120.906 120.400 0.183 0.000 2.646 124 K HA 0.214 4.535 4.320 0.002 0.000 0.206 124 K C 0.809 177.493 176.600 0.139 0.000 1.069 124 K CA -0.228 56.175 56.287 0.193 0.000 1.067 124 K CB 0.542 33.248 32.500 0.342 0.000 0.807 124 K HN 0.473 nan 8.250 nan 0.000 0.482 125 S N -0.067 115.699 115.700 0.110 0.000 2.608 125 S HA 0.126 4.597 4.470 0.002 0.000 0.261 125 S C 1.414 176.026 174.600 0.020 0.000 1.314 125 S CA -0.616 57.625 58.200 0.068 0.000 0.992 125 S CB 0.995 64.236 63.200 0.068 0.000 0.935 125 S HN 0.162 nan 8.310 nan 0.000 0.564 126 L N 1.158 122.375 121.223 -0.010 0.000 2.012 126 L HA -0.044 4.297 4.340 0.002 0.000 0.210 126 L C 2.831 179.620 176.870 -0.135 0.000 1.073 126 L CA 1.922 56.720 54.840 -0.070 0.000 0.748 126 L CB -0.847 41.165 42.059 -0.080 0.000 0.891 126 L HN 0.905 nan 8.230 nan 0.000 0.431 127 R N -0.444 119.993 120.500 -0.105 0.000 2.096 127 R HA -0.213 4.128 4.340 0.002 0.000 0.240 127 R C 1.944 178.206 176.300 -0.063 0.000 1.139 127 R CA 2.127 58.169 56.100 -0.097 0.000 0.952 127 R CB -0.533 29.756 30.300 -0.020 0.000 0.854 127 R HN 0.515 nan 8.270 nan 0.000 0.436 128 D N 0.581 120.980 120.400 -0.001 0.000 2.092 128 D HA -0.192 4.449 4.640 0.002 0.000 0.193 128 D C 2.067 178.227 176.300 -0.234 0.000 0.994 128 D CA 1.272 55.271 54.000 -0.002 0.000 0.828 128 D CB -0.352 40.524 40.800 0.127 0.000 0.963 128 D HN 0.278 nan 8.370 nan 0.000 0.450 129 L N 0.537 121.666 121.223 -0.157 0.000 2.046 129 L HA -0.163 4.178 4.340 0.002 0.000 0.208 129 L C 2.495 179.230 176.870 -0.226 0.000 1.077 129 L CA 0.515 55.243 54.840 -0.186 0.000 0.747 129 L CB -0.323 41.674 42.059 -0.103 0.000 0.896 129 L HN 0.051 nan 8.230 nan 0.000 0.432 130 I N 0.188 120.629 120.570 -0.216 0.000 2.127 130 I HA -0.302 3.868 4.170 0.002 0.000 0.241 130 I C 2.757 178.760 176.117 -0.189 0.000 1.075 130 I CA 1.656 62.827 61.300 -0.215 0.000 1.334 130 I CB -1.116 36.697 38.000 -0.311 0.000 1.040 130 I HN 0.287 nan 8.210 nan 0.000 0.405 131 R N -0.147 120.227 120.500 -0.210 0.000 2.073 131 R HA -0.136 4.204 4.340 0.002 0.000 0.234 131 R C 2.334 178.458 176.300 -0.294 0.000 1.134 131 R CA 1.289 57.279 56.100 -0.183 0.000 0.952 131 R CB -0.722 29.530 30.300 -0.081 0.000 0.850 131 R HN 0.248 nan 8.270 nan 0.000 0.433 132 V N 1.266 120.824 119.914 -0.593 0.000 2.515 132 V HA -0.215 3.906 4.120 0.002 0.000 0.250 132 V C 1.991 177.996 176.094 -0.149 0.000 1.058 132 V CA 1.636 63.650 62.300 -0.477 0.000 1.064 132 V CB -0.283 31.166 31.823 -0.624 0.000 0.675 132 V HN 0.268 nan 8.190 nan 0.000 0.461 133 R N 0.193 120.586 120.500 -0.179 0.000 2.148 133 R HA 0.050 4.391 4.340 0.002 0.000 0.223 133 R C 1.888 178.160 176.300 -0.047 0.000 1.088 133 R CA 1.750 57.776 56.100 -0.122 0.000 0.985 133 R CB -0.247 29.967 30.300 -0.142 0.000 0.880 133 R HN 0.760 nan 8.270 nan 0.000 0.451 134 I N -3.676 116.872 120.570 -0.037 0.000 3.976 134 I HA 0.399 4.570 4.170 0.002 0.000 0.337 134 I C 0.482 176.620 176.117 0.036 0.000 1.359 134 I CA 0.094 61.396 61.300 0.003 0.000 1.098 134 I CB 0.575 38.578 38.000 0.004 0.000 1.027 134 I HN 0.105 nan 8.210 nan 0.000 0.394 135 G N 2.471 111.301 108.800 0.050 0.000 2.273 135 G HA2 -0.331 3.630 3.960 0.002 0.000 0.280 135 G HA3 -0.331 3.630 3.960 0.002 0.000 0.280 135 G C 0.068 175.033 174.900 0.108 0.000 1.047 135 G CA 0.527 45.684 45.100 0.095 0.000 0.869 135 G HN 0.731 nan 8.290 nan 0.000 0.502 136 Q N -0.006 119.853 119.800 0.097 0.000 2.503 136 Q HA 0.491 4.832 4.340 0.002 0.000 0.227 136 Q C -0.439 175.715 176.000 0.257 0.000 1.109 136 Q CA -0.497 55.389 55.803 0.138 0.000 0.922 136 Q CB 0.800 29.598 28.738 0.099 0.000 1.249 136 Q HN 0.232 nan 8.270 nan 0.000 0.530 137 V N 5.435 125.490 119.914 0.235 0.000 2.250 137 V HA 0.199 4.319 4.120 0.002 0.000 0.268 137 V C 0.432 176.582 176.094 0.092 0.000 1.043 137 V CA -0.367 62.089 62.300 0.259 0.000 0.814 137 V CB 1.019 32.978 31.823 0.227 0.000 1.072 137 V HN 0.712 nan 8.190 nan 0.000 0.451 138 K N 1.612 122.050 120.400 0.064 0.000 2.334 138 K HA 0.223 4.544 4.320 0.002 0.000 0.195 138 K C 0.466 177.045 176.600 -0.034 0.000 1.045 138 K CA 0.377 56.678 56.287 0.024 0.000 1.004 138 K CB 0.369 32.893 32.500 0.041 0.000 0.837 138 K HN 0.513 nan 8.250 nan 0.000 0.510 139 N N 1.007 119.652 118.700 -0.091 0.000 2.599 139 N HA 0.162 4.903 4.740 0.002 0.000 0.309 139 N C -0.944 174.465 175.510 -0.169 0.000 1.743 139 N CA -0.088 52.890 53.050 -0.120 0.000 0.918 139 N CB 1.393 39.810 38.487 -0.117 0.000 1.339 139 N HN 0.011 nan 8.380 nan 0.000 0.493 140 A N 1.869 124.592 122.820 -0.162 0.000 2.386 140 A HA 0.439 4.760 4.320 0.002 0.000 0.248 140 A C -1.905 175.574 177.584 -0.175 0.000 1.082 140 A CA -0.772 51.158 52.037 -0.178 0.000 0.789 140 A CB 0.011 18.921 19.000 -0.149 0.000 1.025 140 A HN 0.082 nan 8.150 nan 0.000 0.490 141 P HA 0.135 nan 4.420 nan 0.000 0.272 141 P C -0.382 176.765 177.300 -0.255 0.000 1.240 141 P CA -0.222 62.759 63.100 -0.198 0.000 0.791 141 P CB 0.663 32.268 31.700 -0.159 0.000 0.978 142 D N -0.428 119.738 120.400 -0.391 0.000 2.289 142 D HA 0.081 4.722 4.640 0.002 0.000 0.207 142 D C 0.437 176.542 176.300 -0.326 0.000 0.966 142 D CA 1.083 54.795 54.000 -0.479 0.000 0.868 142 D CB 0.295 40.476 40.800 -1.032 0.000 0.943 142 D HN 0.126 nan 8.370 nan 0.000 0.514 143 L N 0.346 121.415 121.223 -0.257 0.000 2.505 143 L HA 0.346 4.687 4.340 0.002 0.000 0.259 143 L C -1.956 174.814 176.870 -0.167 0.000 0.952 143 L CA -0.711 54.060 54.840 -0.115 0.000 0.840 143 L CB 2.322 44.450 42.059 0.115 0.000 1.358 143 L HN -0.337 nan 8.230 nan 0.000 0.409 144 I N 4.120 124.544 120.570 -0.244 0.000 2.404 144 I HA 0.600 4.771 4.170 0.002 0.000 0.293 144 I C -0.618 175.330 176.117 -0.282 0.000 0.992 144 I CA -0.503 60.582 61.300 -0.358 0.000 1.149 144 I CB 1.922 39.499 38.000 -0.705 0.000 1.315 144 I HN 0.233 nan 8.210 nan 0.000 0.446 145 V N 7.272 127.028 119.914 -0.264 0.000 2.448 145 V HA 0.435 4.556 4.120 0.002 0.000 0.295 145 V C -0.379 175.564 176.094 -0.252 0.000 1.025 145 V CA -0.623 61.476 62.300 -0.336 0.000 0.859 145 V CB 1.617 33.174 31.823 -0.444 0.000 0.988 145 V HN 0.384 nan 8.190 nan 0.000 0.431 146 L N 7.870 128.959 121.223 -0.223 0.000 2.321 146 L HA 0.452 4.793 4.340 0.002 0.000 0.272 146 L C -2.343 174.465 176.870 -0.104 0.000 1.050 146 L CA -1.333 53.458 54.840 -0.081 0.000 0.893 146 L CB 0.926 43.011 42.059 0.044 0.000 1.272 146 L HN 0.424 nan 8.230 nan 0.000 0.435 147 P HA 0.127 nan 4.420 nan 0.000 0.274 147 P C -0.024 177.365 177.300 0.148 0.000 1.231 147 P CA -0.087 63.069 63.100 0.094 0.000 0.790 147 P CB 0.704 32.512 31.700 0.179 0.000 0.951 148 H N -1.174 117.994 119.070 0.163 0.000 2.592 148 H HA 0.182 4.739 4.556 0.001 0.000 0.265 148 H C 0.549 175.922 175.328 0.076 0.000 0.955 148 H CA -0.094 56.005 56.048 0.084 0.000 1.175 148 H CB 0.554 30.342 29.762 0.044 0.000 1.433 148 H HN 0.498 nan 8.280 nan 0.000 0.537 149 S N -1.751 114.079 115.700 0.216 0.000 2.587 149 S HA 0.011 4.482 4.470 0.002 0.000 0.269 149 S C 0.239 174.946 174.600 0.180 0.000 1.154 149 S CA -0.873 57.433 58.200 0.177 0.000 0.824 149 S CB 1.820 65.114 63.200 0.155 0.000 1.118 149 S HN 0.303 nan 8.310 nan 0.000 0.462 150 H N 1.190 120.318 119.070 0.097 0.000 2.319 150 H HA -0.109 4.448 4.556 0.002 0.000 0.297 150 H C 1.423 176.812 175.328 0.102 0.000 1.097 150 H CA 2.868 58.971 56.048 0.091 0.000 1.285 150 H CB -0.096 29.710 29.762 0.074 0.000 1.368 150 H HN 0.738 nan 8.280 nan 0.000 0.495 151 E N 0.398 120.703 120.200 0.174 0.000 2.153 151 E HA -0.138 4.213 4.350 0.002 0.000 0.194 151 E C 2.169 178.833 176.600 0.107 0.000 0.988 151 E CA 1.443 57.918 56.400 0.125 0.000 0.811 151 E CB -0.061 29.745 29.700 0.176 0.000 0.746 151 E HN 0.688 nan 8.360 nan 0.000 0.466 152 E N -0.101 120.201 120.200 0.170 0.000 2.152 152 E HA -0.084 4.267 4.350 0.002 0.000 0.192 152 E C 2.011 178.761 176.600 0.250 0.000 0.983 152 E CA 0.798 57.370 56.400 0.287 0.000 0.818 152 E CB 0.115 29.992 29.700 0.295 0.000 0.758 152 E HN 0.084 nan 8.360 nan 0.000 0.467 153 V N 1.694 121.680 119.914 0.120 0.000 2.343 153 V HA -0.266 3.855 4.120 0.002 0.000 0.247 153 V C 2.070 178.151 176.094 -0.021 0.000 1.051 153 V CA 1.826 64.160 62.300 0.057 0.000 1.036 153 V CB -0.475 31.336 31.823 -0.019 0.000 0.654 153 V HN 0.231 nan 8.190 nan 0.000 0.451 154 E N -0.252 119.865 120.200 -0.138 0.000 2.049 154 E HA -0.279 4.072 4.350 0.002 0.000 0.198 154 E C 2.526 179.068 176.600 -0.096 0.000 1.007 154 E CA 1.320 57.639 56.400 -0.135 0.000 0.809 154 E CB -0.234 29.372 29.700 -0.156 0.000 0.749 154 E HN 0.213 nan 8.360 nan 0.000 0.450 155 R N 1.112 121.520 120.500 -0.154 0.000 2.083 155 R HA -0.158 4.183 4.340 0.002 0.000 0.237 155 R C 2.289 178.508 176.300 -0.135 0.000 1.137 155 R CA 1.149 57.053 56.100 -0.327 0.000 0.951 155 R CB -1.022 28.704 30.300 -0.957 0.000 0.851 155 R HN 0.206 nan 8.270 nan 0.000 0.434 156 L N 0.216 121.475 121.223 0.060 0.000 2.012 156 L HA -0.126 4.215 4.340 0.002 0.000 0.210 156 L C 2.287 179.249 176.870 0.152 0.000 1.073 156 L CA 1.612 56.574 54.840 0.203 0.000 0.748 156 L CB -0.714 41.509 42.059 0.272 0.000 0.891 156 L HN -0.002 nan 8.230 nan 0.000 0.431 157 V N -0.645 119.322 119.914 0.089 0.000 2.343 157 V HA -0.326 3.795 4.120 0.002 0.000 0.247 157 V C 2.566 178.713 176.094 0.087 0.000 1.051 157 V CA 1.893 64.240 62.300 0.079 0.000 1.036 157 V CB -0.669 31.174 31.823 0.033 0.000 0.654 157 V HN 0.539 nan 8.190 nan 0.000 0.451 158 Q N -0.403 119.422 119.800 0.042 0.000 2.045 158 Q HA -0.233 4.108 4.340 0.002 0.000 0.206 158 Q C 2.298 178.367 176.000 0.115 0.000 0.991 158 Q CA 2.014 57.845 55.803 0.045 0.000 0.851 158 Q CB -0.306 28.418 28.738 -0.024 0.000 0.911 158 Q HN 0.546 nan 8.270 nan 0.000 0.418 159 L N -0.368 120.940 121.223 0.142 0.000 2.056 159 L HA -0.178 4.163 4.340 0.002 0.000 0.207 159 L C 2.444 179.564 176.870 0.418 0.000 1.078 159 L CA 0.873 55.894 54.840 0.302 0.000 0.749 159 L CB -0.545 41.688 42.059 0.290 0.000 0.901 159 L HN 0.255 nan 8.230 nan 0.000 0.433 160 A N -0.641 122.372 122.820 0.321 0.000 1.933 160 A HA -0.295 4.026 4.320 0.002 0.000 0.218 160 A C 2.089 179.722 177.584 0.082 0.000 1.175 160 A CA 1.955 54.069 52.037 0.129 0.000 0.628 160 A CB -0.770 18.299 19.000 0.115 0.000 0.814 160 A HN 0.530 nan 8.150 nan 0.000 0.444 161 H N -0.097 118.992 119.070 0.032 0.000 2.363 161 H HA -0.050 4.507 4.556 0.002 0.000 0.301 161 H C 2.025 177.333 175.328 -0.032 0.000 1.074 161 H CA 2.011 58.057 56.048 -0.002 0.000 1.354 161 H CB -0.085 29.673 29.762 -0.006 0.000 1.397 161 H HN 0.482 nan 8.280 nan 0.000 0.516 162 K N -0.572 119.805 120.400 -0.037 0.000 2.026 162 K HA -0.194 4.127 4.320 0.002 0.000 0.208 162 K C 1.061 177.441 176.600 -0.365 0.000 1.048 162 K CA 1.770 57.918 56.287 -0.232 0.000 0.929 162 K CB -0.197 32.157 32.500 -0.244 0.000 0.713 162 K HN 0.380 nan 8.250 nan 0.000 0.439 163 Y N 0.338 120.586 120.300 -0.086 0.000 2.466 163 Y HA 0.137 4.688 4.550 0.002 0.000 0.272 163 Y C 0.173 176.049 175.900 -0.040 0.000 1.169 163 Y CA 0.120 58.163 58.100 -0.095 0.000 1.285 163 Y CB 0.287 38.547 38.460 -0.333 0.000 1.078 163 Y HN 0.233 nan 8.280 nan 0.000 0.523 164 N N 0.523 119.214 118.700 -0.014 0.000 2.753 164 N HA -0.165 4.576 4.740 0.002 0.000 0.252 164 N C -1.718 173.795 175.510 0.006 0.000 1.071 164 N CA 0.332 53.368 53.050 -0.024 0.000 0.690 164 N CB -1.319 37.157 38.487 -0.019 0.000 0.906 164 N HN 0.014 nan 8.380 nan 0.000 0.552 165 V N 1.363 121.227 119.914 -0.083 0.000 2.448 165 V HA 0.434 4.555 4.120 0.002 0.000 0.295 165 V C 0.700 176.772 176.094 -0.035 0.000 1.025 165 V CA -0.920 61.303 62.300 -0.128 0.000 0.859 165 V CB 1.978 33.416 31.823 -0.642 0.000 0.988 165 V HN 0.113 nan 8.190 nan 0.000 0.431 166 V N 6.826 126.748 119.914 0.013 0.000 2.637 166 V HA 0.287 4.408 4.120 0.002 0.000 0.296 166 V C 0.104 176.214 176.094 0.027 0.000 1.046 166 V CA 0.196 62.507 62.300 0.019 0.000 1.066 166 V CB 0.978 32.806 31.823 0.009 0.000 0.968 166 V HN 0.754 nan 8.190 nan 0.000 0.483 167 I N 3.278 123.869 120.570 0.035 0.000 2.545 167 I HA 0.694 4.865 4.170 0.002 0.000 0.292 167 I C -0.917 175.220 176.117 0.032 0.000 1.040 167 I CA -0.721 60.604 61.300 0.041 0.000 1.068 167 I CB 2.111 40.147 38.000 0.060 0.000 1.251 167 I HN 0.352 nan 8.210 nan 0.000 0.424 168 I N 6.607 127.191 120.570 0.024 0.000 2.476 168 I HA 0.401 4.572 4.170 0.002 0.000 0.281 168 I C -2.438 173.695 176.117 0.027 0.000 1.040 168 I CA -1.915 59.399 61.300 0.023 0.000 1.094 168 I CB 2.203 40.208 38.000 0.009 0.000 1.219 168 I HN 0.387 nan 8.210 nan 0.000 0.450 169 P HA 0.259 nan 4.420 nan 0.000 0.274 169 P C -0.978 176.340 177.300 0.030 0.000 1.231 169 P CA -0.459 62.658 63.100 0.029 0.000 0.790 169 P CB 1.221 32.935 31.700 0.023 0.000 0.951 170 M N 1.388 121.010 119.600 0.036 0.000 2.457 170 M HA 0.697 5.178 4.480 0.002 0.000 0.300 170 M C -0.192 176.114 176.300 0.010 0.000 1.141 170 M CA -0.192 55.125 55.300 0.028 0.000 0.901 170 M CB 2.219 34.848 32.600 0.048 0.000 1.687 170 M HN 0.379 nan 8.290 nan 0.000 0.449 171 G N 1.314 110.107 108.800 -0.012 0.000 3.198 171 G HA2 0.404 4.365 3.960 0.002 0.000 0.203 171 G HA3 0.404 4.365 3.960 0.002 0.000 0.203 171 G C 0.629 175.507 174.900 -0.037 0.000 1.950 171 G CA 0.021 45.095 45.100 -0.043 0.000 0.798 171 G HN 0.944 nan 8.290 nan 0.000 0.720 172 G N -0.307 108.470 108.800 -0.039 0.000 2.650 172 G HA2 0.344 4.305 3.960 0.002 0.000 0.214 172 G HA3 0.344 4.305 3.960 0.002 0.000 0.214 172 G C 1.312 176.204 174.900 -0.014 0.000 1.136 172 G CA 0.937 46.022 45.100 -0.024 0.000 0.789 172 G HN 1.853 nan 8.290 nan 0.000 0.536 173 G N 0.273 109.077 108.800 0.007 0.000 2.283 173 G HA2 -0.265 3.696 3.960 0.002 0.000 0.280 173 G HA3 -0.265 3.696 3.960 0.002 0.000 0.280 173 G C 1.248 176.203 174.900 0.093 0.000 1.029 173 G CA 1.260 46.378 45.100 0.029 0.000 0.840 173 G HN 1.337 nan 8.290 nan 0.000 0.505 174 S N -0.894 114.893 115.700 0.145 0.000 2.548 174 S HA 0.104 4.575 4.470 0.002 0.000 0.215 174 S C 0.985 175.744 174.600 0.266 0.000 0.976 174 S CA 0.531 58.892 58.200 0.269 0.000 0.908 174 S CB -0.018 63.401 63.200 0.363 0.000 0.781 174 S HN 1.240 nan 8.310 nan 0.000 0.519 175 N N 1.979 120.796 118.700 0.196 0.000 2.416 175 N HA 0.128 4.869 4.740 0.002 0.000 0.246 175 N C 0.596 176.203 175.510 0.161 0.000 1.260 175 N CA 0.112 53.267 53.050 0.176 0.000 0.897 175 N CB 0.101 38.672 38.487 0.139 0.000 1.110 175 N HN 0.508 nan 8.380 nan 0.000 0.439 176 I N -1.996 118.661 120.570 0.145 0.000 4.009 176 I HA 0.214 4.385 4.170 0.002 0.000 0.331 176 I C 0.281 176.458 176.117 0.101 0.000 1.462 176 I CA -0.551 60.823 61.300 0.124 0.000 1.117 176 I CB 0.346 38.417 38.000 0.119 0.000 1.091 176 I HN 0.462 nan 8.210 nan 0.000 0.410 177 V N -1.827 118.145 119.914 0.096 0.000 3.319 177 V HA 0.649 4.770 4.120 0.002 0.000 0.317 177 V C 1.236 177.371 176.094 0.068 0.000 1.411 177 V CA 0.311 62.657 62.300 0.077 0.000 1.112 177 V CB -0.557 31.310 31.823 0.072 0.000 1.031 177 V HN 0.560 nan 8.190 nan 0.000 0.448 178 G N 0.414 109.260 108.800 0.076 0.000 2.147 178 G HA2 -0.218 3.743 3.960 0.002 0.000 0.244 178 G HA3 -0.218 3.743 3.960 0.002 0.000 0.244 178 G C 0.983 175.911 174.900 0.046 0.000 1.005 178 G CA 0.450 45.588 45.100 0.063 0.000 0.713 178 G HN 1.501 nan 8.290 nan 0.000 0.515 179 A N -0.081 122.772 122.820 0.055 0.000 2.067 179 A HA 0.287 4.608 4.320 0.002 0.000 0.219 179 A C 2.216 179.821 177.584 0.036 0.000 1.158 179 A CA 1.831 53.897 52.037 0.048 0.000 0.661 179 A CB -0.301 18.736 19.000 0.062 0.000 0.801 179 A HN 1.593 nan 8.150 nan 0.000 0.452 180 I N -3.408 117.180 120.570 0.029 0.000 3.956 180 I HA 0.295 4.466 4.170 0.002 0.000 0.333 180 I C 0.473 176.576 176.117 -0.024 0.000 1.302 180 I CA -0.161 61.145 61.300 0.010 0.000 1.122 180 I CB 0.128 38.136 38.000 0.013 0.000 1.013 180 I HN 0.170 nan 8.210 nan 0.000 0.405 181 E N 3.671 123.852 120.200 -0.032 0.000 2.223 181 E HA 0.324 4.675 4.350 0.002 0.000 0.282 181 E C -2.201 174.358 176.600 -0.068 0.000 1.046 181 E CA -2.248 54.102 56.400 -0.084 0.000 0.857 181 E CB 0.666 30.323 29.700 -0.072 0.000 1.055 181 E HN 0.142 nan 8.360 nan 0.000 0.409 182 P HA -0.094 nan 4.420 nan 0.000 0.265 182 P C 0.124 177.392 177.300 -0.053 0.000 1.193 182 P CA -0.041 63.018 63.100 -0.069 0.000 0.765 182 P CB 1.002 32.645 31.700 -0.094 0.000 0.823 183 V N 1.286 121.182 119.914 -0.030 0.000 2.685 183 V HA -0.017 4.104 4.120 0.002 0.000 0.244 183 V C 1.106 177.189 176.094 -0.018 0.000 1.054 183 V CA 1.882 64.172 62.300 -0.017 0.000 1.076 183 V CB -0.235 31.588 31.823 -0.001 0.000 0.725 183 V HN 0.752 nan 8.190 nan 0.000 0.467 184 S N 0.082 115.769 115.700 -0.022 0.000 2.720 184 S HA 0.386 4.857 4.470 0.002 0.000 0.287 184 S C -0.218 174.362 174.600 -0.034 0.000 1.168 184 S CA -0.229 57.958 58.200 -0.022 0.000 0.832 184 S CB 1.650 64.844 63.200 -0.011 0.000 1.166 184 S HN 0.379 nan 8.310 nan 0.000 0.493 185 N N -0.694 117.987 118.700 -0.032 0.000 2.305 185 N HA 0.151 4.892 4.740 0.002 0.000 0.248 185 N C -0.037 175.454 175.510 -0.032 0.000 1.290 185 N CA -0.151 52.874 53.050 -0.042 0.000 0.873 185 N CB 0.269 38.729 38.487 -0.046 0.000 1.261 185 N HN 0.606 nan 8.380 nan 0.000 0.504 186 E N 1.265 121.451 120.200 -0.023 0.000 2.017 186 E HA -0.012 4.339 4.350 0.002 0.000 0.193 186 E C 0.309 176.898 176.600 -0.018 0.000 0.997 186 E CA 1.188 57.576 56.400 -0.020 0.000 0.804 186 E CB 0.046 29.737 29.700 -0.015 0.000 0.757 186 E HN 0.340 nan 8.360 nan 0.000 0.448 187 R N 0.168 120.664 120.500 -0.008 0.000 2.500 187 R HA 0.253 4.594 4.340 0.002 0.000 0.277 187 R C -0.441 175.891 176.300 0.053 0.000 1.026 187 R CA -0.815 55.297 56.100 0.021 0.000 1.058 187 R CB 0.457 30.773 30.300 0.026 0.000 1.078 187 R HN 0.029 nan 8.270 nan 0.000 0.509 188 F N 1.646 121.573 119.950 -0.038 0.000 2.623 188 F HA -0.085 4.443 4.527 0.002 0.000 0.383 188 F C 0.572 176.353 175.800 -0.031 0.000 1.077 188 F CA 1.075 59.076 58.000 0.002 0.000 1.268 188 F CB 0.570 39.643 39.000 0.121 0.000 1.053 188 F HN 0.367 nan 8.300 nan 0.000 0.571 189 T N 5.466 119.834 114.554 -0.311 0.000 2.824 189 T HA 0.652 5.003 4.350 0.002 0.000 0.282 189 T C -1.210 173.386 174.700 -0.174 0.000 0.993 189 T CA -0.773 61.234 62.100 -0.155 0.000 0.967 189 T CB 1.118 69.919 68.868 -0.113 0.000 0.960 189 T HN 0.394 nan 8.240 nan 0.000 0.441 190 V N 3.991 123.902 119.914 -0.004 0.000 2.459 190 V HA 0.633 4.754 4.120 0.002 0.000 0.295 190 V C 0.433 176.516 176.094 -0.018 0.000 1.029 190 V CA -0.835 61.482 62.300 0.028 0.000 0.874 190 V CB 1.798 33.724 31.823 0.171 0.000 0.985 190 V HN 1.047 nan 8.190 nan 0.000 0.438 191 S N 5.775 121.438 115.700 -0.063 0.000 2.438 191 S HA 0.557 5.028 4.470 0.002 0.000 0.293 191 S C -0.435 174.134 174.600 -0.052 0.000 1.141 191 S CA -0.570 57.606 58.200 -0.040 0.000 1.080 191 S CB 0.079 63.266 63.200 -0.023 0.000 0.978 191 S HN 0.529 nan 8.310 nan 0.000 0.479 192 I N 4.661 125.227 120.570 -0.007 0.000 2.287 192 I HA 0.203 4.374 4.170 0.002 0.000 0.290 192 I C 0.060 176.194 176.117 0.027 0.000 1.069 192 I CA -0.542 60.749 61.300 -0.015 0.000 1.237 192 I CB 0.732 38.734 38.000 0.004 0.000 1.418 192 I HN 0.559 nan 8.210 nan 0.000 0.481 193 D N 7.567 127.988 120.400 0.035 0.000 2.336 193 D HA 0.112 4.753 4.640 0.002 0.000 0.249 193 D C 0.850 177.197 176.300 0.078 0.000 1.213 193 D CA -0.244 53.824 54.000 0.113 0.000 0.870 193 D CB 1.076 42.007 40.800 0.217 0.000 1.076 193 D HN 0.351 nan 8.370 nan 0.000 0.483 194 M N 3.273 122.908 119.600 0.058 0.000 2.659 194 M HA 0.021 4.502 4.480 0.002 0.000 0.243 194 M C 1.503 177.833 176.300 0.050 0.000 1.111 194 M CA 0.442 55.768 55.300 0.043 0.000 1.070 194 M CB -0.416 32.190 32.600 0.010 0.000 1.525 194 M HN 0.350 nan 8.290 nan 0.000 0.517 195 R N -0.106 120.438 120.500 0.072 0.000 2.276 195 R HA 0.015 4.356 4.340 0.002 0.000 0.203 195 R C 1.822 178.174 176.300 0.087 0.000 1.017 195 R CA 0.496 56.632 56.100 0.060 0.000 1.010 195 R CB 0.039 30.381 30.300 0.071 0.000 0.900 195 R HN 0.392 nan 8.270 nan 0.000 0.469 196 R N -0.136 120.443 120.500 0.132 0.000 2.275 196 R HA 0.116 4.457 4.340 0.002 0.000 0.199 196 R C 0.441 176.797 176.300 0.095 0.000 0.989 196 R CA 0.467 56.653 56.100 0.143 0.000 1.016 196 R CB 0.191 30.638 30.300 0.245 0.000 0.918 196 R HN 0.100 nan 8.270 nan 0.000 0.473 197 M N 2.690 122.339 119.600 0.082 0.000 3.117 197 M HA 0.091 4.572 4.480 0.002 0.000 0.292 197 M C -0.162 176.142 176.300 0.007 0.000 1.357 197 M CA -0.166 55.166 55.300 0.054 0.000 1.463 197 M CB 0.546 33.187 32.600 0.068 0.000 1.105 197 M HN 0.012 nan 8.290 nan 0.000 0.553 198 N N 0.009 118.706 118.700 -0.006 0.000 2.377 198 N HA 0.138 4.879 4.740 0.002 0.000 0.259 198 N C -0.923 174.563 175.510 -0.039 0.000 1.332 198 N CA -0.468 52.561 53.050 -0.035 0.000 0.877 198 N CB 0.491 38.960 38.487 -0.029 0.000 1.299 198 N HN 0.077 nan 8.380 nan 0.000 0.501 199 K N 0.450 120.830 120.400 -0.034 0.000 2.138 199 K HA 0.369 4.690 4.320 0.002 0.000 0.263 199 K C -0.318 176.249 176.600 -0.055 0.000 0.965 199 K CA -0.891 55.375 56.287 -0.034 0.000 0.868 199 K CB 2.428 34.916 32.500 -0.020 0.000 1.083 199 K HN -0.094 nan 8.250 nan 0.000 0.443 200 V N 5.272 125.154 119.914 -0.053 0.000 2.439 200 V HA 0.023 4.144 4.120 0.002 0.000 0.271 200 V C 1.681 177.737 176.094 -0.065 0.000 1.040 200 V CA 0.078 62.331 62.300 -0.078 0.000 1.002 200 V CB -0.097 31.696 31.823 -0.050 0.000 1.000 200 V HN 0.607 nan 8.190 nan 0.000 0.477 201 L N 5.307 126.456 121.223 -0.123 0.000 2.209 201 L HA 0.167 4.508 4.340 0.002 0.000 0.207 201 L C 0.685 177.607 176.870 0.086 0.000 1.094 201 L CA 0.887 55.696 54.840 -0.051 0.000 0.790 201 L CB -0.029 41.975 42.059 -0.091 0.000 0.932 201 L HN 0.739 nan 8.230 nan 0.000 0.447 202 W N -2.816 118.489 121.300 0.008 0.000 3.153 202 W HA 0.612 5.274 4.660 0.002 0.000 0.316 202 W C -2.013 174.510 176.519 0.007 0.000 1.255 202 W CA -0.942 56.406 57.345 0.006 0.000 1.192 202 W CB 1.091 30.553 29.460 0.005 0.000 1.400 202 W HN -0.556 nan 8.180 nan 0.000 0.568 203 V N 2.012 122.160 119.914 0.390 0.000 2.444 203 V HA 0.178 4.299 4.120 0.002 0.000 0.294 203 V C -0.801 175.496 176.094 0.338 0.000 1.022 203 V CA -0.154 62.316 62.300 0.283 0.000 0.850 203 V CB 1.557 33.454 31.823 0.123 0.000 0.992 203 V HN 0.481 nan 8.190 nan 0.000 0.426 204 D N 3.728 124.359 120.400 0.385 0.000 2.443 204 D HA 0.282 4.923 4.640 0.002 0.000 0.221 204 D C 0.847 177.227 176.300 0.133 0.000 1.097 204 D CA -0.317 53.807 54.000 0.207 0.000 0.865 204 D CB 1.225 42.131 40.800 0.176 0.000 1.034 204 D HN 0.443 nan 8.370 nan 0.000 0.511 205 R N 2.736 123.286 120.500 0.083 0.000 2.275 205 R HA 0.121 4.461 4.340 0.002 0.000 0.199 205 R C 1.728 178.059 176.300 0.050 0.000 0.989 205 R CA 0.443 56.580 56.100 0.061 0.000 1.016 205 R CB 0.426 30.751 30.300 0.043 0.000 0.918 205 R HN 0.292 nan 8.270 nan 0.000 0.473 206 R N 0.010 120.535 120.500 0.042 0.000 2.055 206 R HA -0.015 4.326 4.340 0.002 0.000 0.226 206 R C 1.688 178.016 176.300 0.046 0.000 1.135 206 R CA 1.091 57.211 56.100 0.034 0.000 0.959 206 R CB 0.040 30.350 30.300 0.016 0.000 0.854 206 R HN 0.114 nan 8.270 nan 0.000 0.431 207 E N 0.350 120.583 120.200 0.055 0.000 2.338 207 E HA -0.081 4.270 4.350 0.002 0.000 0.197 207 E C 0.288 176.945 176.600 0.095 0.000 1.007 207 E CA 0.327 56.772 56.400 0.075 0.000 0.849 207 E CB 0.121 29.874 29.700 0.088 0.000 0.774 207 E HN 0.235 nan 8.360 nan 0.000 0.506 208 M N 1.070 120.729 119.600 0.097 0.000 2.212 208 M HA -0.156 4.325 4.480 0.002 0.000 0.193 208 M C -0.193 176.176 176.300 0.116 0.000 0.493 208 M CA 1.027 56.387 55.300 0.100 0.000 0.427 208 M CB -2.825 29.833 32.600 0.097 0.000 1.120 208 M HN 0.113 nan 8.290 nan 0.000 0.929 209 T N -1.934 112.715 114.554 0.158 0.000 2.907 209 T HA 0.933 5.284 4.350 0.002 0.000 0.292 209 T C -0.273 174.524 174.700 0.162 0.000 1.043 209 T CA -0.294 61.906 62.100 0.167 0.000 1.003 209 T CB 2.846 71.863 68.868 0.248 0.000 1.084 209 T HN 0.691 nan 8.240 nan 0.000 0.483 210 A N 0.562 123.372 122.820 -0.016 0.000 2.393 210 A HA 0.700 5.021 4.320 0.002 0.000 0.306 210 A C -0.249 176.997 177.584 -0.563 0.000 1.050 210 A CA -0.877 51.031 52.037 -0.214 0.000 0.724 210 A CB 1.244 20.178 19.000 -0.110 0.000 1.248 210 A HN 1.192 nan 8.150 nan 0.000 0.424 211 C N 3.301 121.879 119.300 -1.203 0.000 2.369 211 C HA 0.786 5.247 4.460 0.002 0.000 0.358 211 C C -0.441 174.207 174.990 -0.571 0.000 1.274 211 C CA -0.300 58.076 59.018 -1.070 0.000 1.935 211 C CB -1.644 25.035 27.740 -1.769 0.000 2.431 211 C HN 0.572 nan 8.230 nan 0.000 0.545 212 I N 5.881 126.258 120.570 -0.321 0.000 2.534 212 I HA 0.255 4.426 4.170 0.002 0.000 0.288 212 I C -0.367 175.673 176.117 -0.128 0.000 1.077 212 I CA -0.361 60.824 61.300 -0.192 0.000 1.051 212 I CB 1.758 39.674 38.000 -0.140 0.000 1.234 212 I HN 0.598 nan 8.210 nan 0.000 0.425 213 Q N 3.645 123.389 119.800 -0.094 0.000 2.289 213 Q HA 0.059 4.400 4.340 0.002 0.000 0.273 213 Q C 1.230 177.186 176.000 -0.073 0.000 1.029 213 Q CA -0.185 55.587 55.803 -0.051 0.000 0.896 213 Q CB 1.752 30.476 28.738 -0.023 0.000 1.182 213 Q HN 0.744 nan 8.270 nan 0.000 0.385 214 V N 0.627 120.501 119.914 -0.067 0.000 3.380 214 V HA 0.031 4.152 4.120 0.002 0.000 0.268 214 V C 1.355 177.359 176.094 -0.150 0.000 1.168 214 V CA 1.576 63.804 62.300 -0.120 0.000 1.156 214 V CB -0.429 31.324 31.823 -0.116 0.000 0.785 214 V HN 0.855 nan 8.190 nan 0.000 0.487 215 G N 0.168 108.910 108.800 -0.097 0.000 2.744 215 G HA2 0.062 4.023 3.960 0.002 0.000 0.211 215 G HA3 0.062 4.023 3.960 0.002 0.000 0.211 215 G C 0.690 175.513 174.900 -0.129 0.000 1.143 215 G CA 0.078 45.123 45.100 -0.091 0.000 0.788 215 G HN 0.571 nan 8.290 nan 0.000 0.534 216 I N 1.887 122.365 120.570 -0.152 0.000 2.775 216 I HA 0.036 4.207 4.170 0.002 0.000 0.290 216 I C 0.524 176.478 176.117 -0.272 0.000 1.203 216 I CA -0.273 60.922 61.300 -0.174 0.000 1.433 216 I CB 0.583 38.492 38.000 -0.152 0.000 1.354 216 I HN -0.028 nan 8.210 nan 0.000 0.579 217 M N 6.123 125.574 119.600 -0.249 0.000 2.255 217 M HA 0.178 4.659 4.480 0.002 0.000 0.336 217 M C 1.437 177.496 176.300 -0.401 0.000 1.135 217 M CA 0.059 55.160 55.300 -0.332 0.000 1.145 217 M CB 0.732 33.164 32.600 -0.280 0.000 1.473 217 M HN 0.806 nan 8.290 nan 0.000 0.462 218 G N 2.413 110.890 108.800 -0.538 0.000 2.553 218 G HA2 -0.184 3.777 3.960 0.002 0.000 0.218 218 G HA3 -0.184 3.777 3.960 0.002 0.000 0.218 218 G C -1.217 173.287 174.900 -0.659 0.000 1.195 218 G CA 0.872 45.567 45.100 -0.675 0.000 0.779 218 G HN 0.530 nan 8.290 nan 0.000 0.577 219 P HA 0.022 nan 4.420 nan 0.000 0.219 219 P C 1.508 178.758 177.300 -0.084 0.000 1.150 219 P CA 1.365 64.330 63.100 -0.225 0.000 0.814 219 P CB 0.132 31.682 31.700 -0.250 0.000 0.787 220 E N -0.071 120.040 120.200 -0.149 0.000 2.077 220 E HA -0.181 4.170 4.350 0.002 0.000 0.193 220 E C 1.790 178.367 176.600 -0.039 0.000 0.989 220 E CA 0.900 57.249 56.400 -0.085 0.000 0.800 220 E CB -1.259 28.377 29.700 -0.107 0.000 0.746 220 E HN -0.025 nan 8.360 nan 0.000 0.452 221 L N 1.040 122.234 121.223 -0.049 0.000 1.990 221 L HA -0.180 4.161 4.340 0.002 0.000 0.213 221 L C 1.927 178.844 176.870 0.078 0.000 1.072 221 L CA 2.072 56.917 54.840 0.009 0.000 0.755 221 L CB -0.670 41.405 42.059 0.028 0.000 0.889 221 L HN 0.114 nan 8.230 nan 0.000 0.432 222 E N -0.121 120.171 120.200 0.153 0.000 2.150 222 E HA -0.249 4.102 4.350 0.002 0.000 0.193 222 E C 2.151 178.827 176.600 0.126 0.000 0.985 222 E CA 1.208 57.713 56.400 0.175 0.000 0.814 222 E CB -0.228 29.640 29.700 0.280 0.000 0.752 222 E HN 0.611 nan 8.360 nan 0.000 0.466 223 K N 0.712 121.165 120.400 0.089 0.000 2.026 223 K HA -0.158 4.163 4.320 0.002 0.000 0.208 223 K C 2.054 178.705 176.600 0.085 0.000 1.048 223 K CA 1.125 57.455 56.287 0.071 0.000 0.929 223 K CB 0.177 32.695 32.500 0.031 0.000 0.713 223 K HN -0.082 nan 8.250 nan 0.000 0.439 224 Q N 0.621 120.453 119.800 0.053 0.000 2.119 224 Q HA -0.082 4.259 4.340 0.002 0.000 0.201 224 Q C 2.250 178.277 176.000 0.045 0.000 0.972 224 Q CA 1.106 56.932 55.803 0.039 0.000 0.847 224 Q CB -0.094 28.651 28.738 0.012 0.000 0.903 224 Q HN 0.411 nan 8.270 nan 0.000 0.433 225 L N -0.107 121.147 121.223 0.050 0.000 2.109 225 L HA -0.148 4.193 4.340 0.002 0.000 0.207 225 L C 2.612 179.507 176.870 0.042 0.000 1.086 225 L CA 0.971 55.829 54.840 0.030 0.000 0.760 225 L CB -0.611 41.456 42.059 0.013 0.000 0.910 225 L HN 0.352 nan 8.230 nan 0.000 0.437 226 H N 1.426 120.496 119.070 -0.001 0.000 2.387 226 H HA -0.169 4.388 4.556 0.002 0.000 0.299 226 H C 1.976 177.309 175.328 0.008 0.000 1.099 226 H CA 1.529 57.578 56.048 0.003 0.000 1.315 226 H CB 0.273 30.043 29.762 0.014 0.000 1.380 226 H HN 0.275 nan 8.280 nan 0.000 0.513 227 K N 0.161 120.602 120.400 0.068 0.000 2.218 227 K HA -0.151 4.170 4.320 0.002 0.000 0.205 227 K C 1.543 178.124 176.600 -0.031 0.000 1.046 227 K CA 1.258 57.559 56.287 0.022 0.000 0.933 227 K CB 0.027 32.555 32.500 0.047 0.000 0.728 227 K HN 0.527 nan 8.250 nan 0.000 0.454 228 Q N -0.665 119.115 119.800 -0.035 0.000 2.188 228 Q HA 0.122 4.463 4.340 0.002 0.000 0.212 228 Q C 0.394 176.358 176.000 -0.059 0.000 0.846 228 Q CA 0.176 55.961 55.803 -0.029 0.000 0.989 228 Q CB 1.289 30.030 28.738 0.006 0.000 1.114 228 Q HN 0.470 nan 8.270 nan 0.000 0.488 229 G N 1.068 109.788 108.800 -0.135 0.000 2.155 229 G HA2 -0.288 3.673 3.960 0.002 0.000 0.257 229 G HA3 -0.288 3.673 3.960 0.002 0.000 0.257 229 G C 0.282 175.122 174.900 -0.101 0.000 0.983 229 G CA 0.600 45.610 45.100 -0.151 0.000 0.676 229 G HN 0.414 nan 8.290 nan 0.000 0.528 230 V N -3.753 116.108 119.914 -0.089 0.000 3.158 230 V HA 0.992 5.113 4.120 0.002 0.000 0.315 230 V C 0.012 176.016 176.094 -0.150 0.000 1.148 230 V CA -0.035 62.202 62.300 -0.106 0.000 1.042 230 V CB 1.962 33.737 31.823 -0.079 0.000 1.101 230 V HN 1.238 nan 8.190 nan 0.000 0.448 231 S N -0.377 115.108 115.700 -0.358 0.000 2.579 231 S HA 0.648 5.119 4.470 0.002 0.000 0.272 231 S C -0.232 174.014 174.600 -0.589 0.000 1.141 231 S CA -0.079 57.869 58.200 -0.420 0.000 0.843 231 S CB 1.847 64.777 63.200 -0.449 0.000 1.122 231 S HN 1.182 nan 8.310 nan 0.000 0.468 232 L N 3.730 124.801 121.223 -0.253 0.000 2.262 232 L HA 0.557 4.898 4.340 0.002 0.000 0.197 232 L C 1.675 178.526 176.870 -0.032 0.000 1.073 232 L CA 2.257 57.049 54.840 -0.080 0.000 0.800 232 L CB -0.722 41.415 42.059 0.129 0.000 0.987 232 L HN 1.289 nan 8.230 nan 0.000 0.470 233 G N -1.221 107.567 108.800 -0.020 0.000 2.141 233 G HA2 -0.348 3.613 3.960 0.002 0.000 0.242 233 G HA3 -0.348 3.613 3.960 0.002 0.000 0.242 233 G C 0.078 175.056 174.900 0.128 0.000 0.982 233 G CA 0.458 45.540 45.100 -0.031 0.000 0.662 233 G HN 0.644 nan 8.290 nan 0.000 0.527 234 H N 0.821 119.889 119.070 -0.004 0.000 2.742 234 H HA 0.544 5.101 4.556 0.002 0.000 0.302 234 H C -0.523 174.638 175.328 -0.277 0.000 1.069 234 H CA 0.092 56.049 56.048 -0.150 0.000 1.446 234 H CB 1.192 30.799 29.762 -0.258 0.000 1.462 234 H HN 0.115 nan 8.280 nan 0.000 0.499 235 D N 7.449 127.487 120.400 -0.605 0.000 2.552 235 D HA 0.209 4.850 4.640 0.002 0.000 0.285 235 D C -2.910 173.285 176.300 -0.175 0.000 1.206 235 D CA -2.062 51.715 54.000 -0.373 0.000 0.826 235 D CB 0.767 41.430 40.800 -0.228 0.000 1.179 235 D HN 0.328 nan 8.370 nan 0.000 0.508 236 P HA 0.177 nan 4.420 nan 0.000 0.274 236 P C 0.330 177.785 177.300 0.259 0.000 1.246 236 P CA -0.244 62.883 63.100 0.045 0.000 0.795 236 P CB 1.097 32.767 31.700 -0.050 0.000 1.006 237 D N -0.303 120.253 120.400 0.261 0.000 2.351 237 D HA -0.095 4.546 4.640 0.002 0.000 0.216 237 D C 1.396 177.882 176.300 0.309 0.000 0.968 237 D CA 1.334 55.459 54.000 0.208 0.000 0.899 237 D CB -0.316 40.485 40.800 0.003 0.000 0.907 237 D HN 0.368 nan 8.370 nan 0.000 0.514 238 S N -0.853 115.044 115.700 0.330 0.000 2.597 238 S HA 0.032 4.503 4.470 0.002 0.000 0.224 238 S C 1.559 176.419 174.600 0.433 0.000 0.955 238 S CA -0.656 57.834 58.200 0.483 0.000 0.933 238 S CB -0.558 62.948 63.200 0.510 0.000 0.788 238 S HN 0.168 nan 8.310 nan 0.000 0.488 239 F N 3.297 123.312 119.950 0.107 0.000 2.111 239 F HA -0.220 4.308 4.527 0.002 0.000 0.300 239 F C 1.973 177.732 175.800 -0.068 0.000 1.088 239 F CA 2.101 60.120 58.000 0.033 0.000 1.243 239 F CB -0.389 38.504 39.000 -0.177 0.000 0.996 239 F HN 0.295 nan 8.300 nan 0.000 0.483 240 E N -1.388 118.577 120.200 -0.393 0.000 2.208 240 E HA -0.146 4.205 4.350 0.002 0.000 0.193 240 E C 0.689 176.632 176.600 -1.095 0.000 0.988 240 E CA 0.953 56.861 56.400 -0.819 0.000 0.828 240 E CB -0.207 29.061 29.700 -0.721 0.000 0.763 240 E HN 0.466 nan 8.360 nan 0.000 0.478 241 F N 0.097 119.941 119.950 -0.177 0.000 2.835 241 F HA 0.189 4.718 4.527 0.002 0.000 0.342 241 F C 0.122 175.829 175.800 -0.157 0.000 1.202 241 F CA -0.566 57.260 58.000 -0.289 0.000 1.240 241 F CB 0.800 39.393 39.000 -0.679 0.000 1.005 241 F HN -0.182 nan 8.300 nan 0.000 0.507 242 S N -1.097 114.609 115.700 0.011 0.000 2.667 242 S HA 0.874 5.345 4.470 0.002 0.000 0.292 242 S C -0.256 174.201 174.600 -0.238 0.000 1.126 242 S CA -0.547 57.694 58.200 0.068 0.000 0.881 242 S CB 2.242 65.689 63.200 0.412 0.000 1.132 242 S HN 0.090 nan 8.310 nan 0.000 0.492 243 T N -1.092 113.191 114.554 -0.452 0.000 2.932 243 T HA 0.543 4.894 4.350 0.002 0.000 0.289 243 T C 0.850 174.793 174.700 -1.262 0.000 1.039 243 T CA -0.797 60.880 62.100 -0.706 0.000 1.024 243 T CB 1.177 69.822 68.868 -0.371 0.000 1.090 243 T HN 0.606 nan 8.240 nan 0.000 0.496 244 L N 2.173 122.725 121.223 -1.118 0.000 2.043 244 L HA 0.136 4.477 4.340 0.002 0.000 0.212 244 L C 2.413 179.049 176.870 -0.390 0.000 1.075 244 L CA 2.706 57.049 54.840 -0.828 0.000 0.752 244 L CB -1.383 40.430 42.059 -0.410 0.000 0.891 244 L HN 0.981 nan 8.230 nan 0.000 0.432 245 G N -1.349 107.264 108.800 -0.311 0.000 2.408 245 G HA2 -0.153 3.808 3.960 0.002 0.000 0.217 245 G HA3 -0.153 3.808 3.960 0.002 0.000 0.217 245 G C 1.487 176.312 174.900 -0.125 0.000 1.150 245 G CA 0.548 45.538 45.100 -0.185 0.000 0.776 245 G HN 0.619 nan 8.290 nan 0.000 0.542 246 G N 0.224 108.939 108.800 -0.141 0.000 2.404 246 G HA2 -0.160 3.801 3.960 0.002 0.000 0.215 246 G HA3 -0.160 3.801 3.960 0.002 0.000 0.215 246 G C 1.551 176.549 174.900 0.164 0.000 1.174 246 G CA 0.937 46.037 45.100 -0.001 0.000 0.780 246 G HN 0.365 nan 8.290 nan 0.000 0.537 247 W N 0.976 122.307 121.300 0.052 0.000 2.321 247 W HA 0.007 4.668 4.660 0.001 0.000 0.306 247 W C 2.516 179.022 176.519 -0.022 0.000 1.217 247 W CA 0.376 57.763 57.345 0.069 0.000 1.257 247 W CB -1.397 28.119 29.460 0.095 0.000 1.145 247 W HN 0.165 nan 8.180 nan 0.000 0.509 248 L N 0.097 121.397 121.223 0.129 0.000 2.027 248 L HA -0.132 4.209 4.340 0.002 0.000 0.206 248 L C 2.617 179.454 176.870 -0.055 0.000 1.074 248 L CA 1.617 56.429 54.840 -0.047 0.000 0.745 248 L CB -1.290 40.623 42.059 -0.243 0.000 0.898 248 L HN -0.097 nan 8.230 nan 0.000 0.433 249 A N -0.644 122.153 122.820 -0.038 0.000 2.168 249 A HA -0.113 4.208 4.320 0.002 0.000 0.215 249 A C 2.128 179.740 177.584 0.048 0.000 1.152 249 A CA 1.741 53.771 52.037 -0.012 0.000 0.716 249 A CB -0.623 18.370 19.000 -0.011 0.000 0.794 249 A HN 0.534 nan 8.150 nan 0.000 0.465 250 T N -6.963 107.644 114.554 0.088 0.000 2.985 250 T HA 0.153 4.504 4.350 0.002 0.000 0.254 250 T C 0.557 175.323 174.700 0.111 0.000 1.021 250 T CA 0.438 62.604 62.100 0.110 0.000 0.957 250 T CB -0.913 68.047 68.868 0.155 0.000 1.047 250 T HN 0.619 nan 8.240 nan 0.000 0.511 251 C N 3.821 123.183 119.300 0.104 0.000 4.056 251 C HA -0.120 4.341 4.460 0.002 0.000 0.302 251 C C 1.118 176.179 174.990 0.119 0.000 1.356 251 C CA 0.240 59.312 59.018 0.091 0.000 2.074 251 C CB -3.280 24.505 27.740 0.075 0.000 1.328 251 C HN 0.982 nan 8.230 nan 0.000 0.684 252 S N 0.824 116.634 115.700 0.185 0.000 2.576 252 S HA 0.476 4.947 4.470 0.002 0.000 0.272 252 S C 0.414 175.142 174.600 0.214 0.000 1.352 252 S CA 0.237 58.567 58.200 0.216 0.000 1.021 252 S CB 1.118 64.490 63.200 0.287 0.000 0.887 252 S HN 1.559 nan 8.310 nan 0.000 0.542 253 S N 1.047 116.828 115.700 0.135 0.000 2.646 253 S HA 0.771 5.242 4.470 0.002 0.000 0.276 253 S C 0.182 174.733 174.600 -0.082 0.000 1.222 253 S CA -0.364 57.871 58.200 0.058 0.000 1.014 253 S CB 0.860 64.048 63.200 -0.020 0.000 0.991 253 S HN 1.350 nan 8.310 nan 0.000 0.533 254 G N -0.281 108.431 108.800 -0.147 0.000 2.612 254 G HA2 0.553 4.514 3.960 0.002 0.000 0.298 254 G HA3 0.553 4.514 3.960 0.002 0.000 0.298 254 G C -0.322 174.427 174.900 -0.252 0.000 1.336 254 G CA -0.723 44.154 45.100 -0.372 0.000 0.953 254 G HN 0.840 nan 8.290 nan 0.000 0.482 255 H N -0.028 119.002 119.070 -0.068 0.000 2.586 255 H HA 0.127 4.684 4.556 0.002 0.000 0.273 255 H C 0.788 176.068 175.328 -0.081 0.000 0.997 255 H CA 0.371 56.350 56.048 -0.115 0.000 1.177 255 H CB 1.333 30.976 29.762 -0.198 0.000 1.471 255 H HN 0.527 nan 8.280 nan 0.000 0.538 256 Q N 0.413 120.248 119.800 0.059 0.000 2.172 256 Q HA 0.056 4.397 4.340 0.002 0.000 0.217 256 Q C 1.685 177.718 176.000 0.055 0.000 0.832 256 Q CA -0.026 55.815 55.803 0.064 0.000 1.010 256 Q CB 0.777 29.644 28.738 0.214 0.000 1.133 256 Q HN 0.254 nan 8.270 nan 0.000 0.489 257 S N 0.111 115.859 115.700 0.080 0.000 2.442 257 S HA -0.172 4.299 4.470 0.002 0.000 0.236 257 S C 1.249 175.860 174.600 0.018 0.000 1.007 257 S CA 1.051 59.305 58.200 0.090 0.000 0.965 257 S CB -0.009 63.251 63.200 0.100 0.000 0.773 257 S HN 0.249 nan 8.310 nan 0.000 0.504 258 D N 1.645 122.029 120.400 -0.027 0.000 2.219 258 D HA -0.015 4.626 4.640 0.002 0.000 0.205 258 D C 1.855 178.078 176.300 -0.128 0.000 0.970 258 D CA 1.209 55.173 54.000 -0.061 0.000 0.851 258 D CB -0.038 40.717 40.800 -0.075 0.000 0.943 258 D HN 0.553 nan 8.370 nan 0.000 0.488 259 K N -0.572 119.676 120.400 -0.253 0.000 2.240 259 K HA -0.014 4.307 4.320 0.002 0.000 0.202 259 K C 1.307 177.634 176.600 -0.455 0.000 1.053 259 K CA 0.698 56.700 56.287 -0.475 0.000 0.973 259 K CB -0.169 31.830 32.500 -0.835 0.000 0.924 259 K HN -0.017 nan 8.250 nan 0.000 0.477 260 Y N 0.292 120.579 120.300 -0.023 0.000 2.462 260 Y HA 0.403 4.954 4.550 0.002 0.000 0.261 260 Y C 0.863 176.796 175.900 0.056 0.000 1.146 260 Y CA -0.026 58.078 58.100 0.007 0.000 1.283 260 Y CB 0.433 38.918 38.460 0.042 0.000 1.090 260 Y HN 0.277 nan 8.280 nan 0.000 0.526 261 G N 0.459 109.344 108.800 0.143 0.000 2.756 261 G HA2 -0.192 3.769 3.960 0.002 0.000 0.678 261 G HA3 -0.192 3.769 3.960 0.002 0.000 0.678 261 G C -1.049 173.931 174.900 0.133 0.000 1.349 261 G CA -0.790 44.381 45.100 0.117 0.000 0.847 261 G HN 0.046 nan 8.290 nan 0.000 0.548 262 D N -0.795 119.663 120.400 0.096 0.000 2.358 262 D HA 0.306 4.947 4.640 0.002 0.000 0.244 262 D C 1.786 178.107 176.300 0.036 0.000 1.163 262 D CA -0.127 53.921 54.000 0.079 0.000 0.945 262 D CB 1.333 42.168 40.800 0.059 0.000 1.152 262 D HN 0.398 nan 8.370 nan 0.000 0.451 263 I N 1.218 121.742 120.570 -0.077 0.000 2.248 263 I HA -0.291 3.880 4.170 0.002 0.000 0.248 263 I C 2.207 178.311 176.117 -0.021 0.000 1.107 263 I CA 1.577 62.758 61.300 -0.198 0.000 1.373 263 I CB -0.178 37.565 38.000 -0.428 0.000 1.055 263 I HN 0.396 nan 8.210 nan 0.000 0.418 264 E N -0.377 119.845 120.200 0.037 0.000 2.150 264 E HA -0.232 4.119 4.350 0.002 0.000 0.193 264 E C 1.345 178.009 176.600 0.106 0.000 0.985 264 E CA 1.434 57.889 56.400 0.092 0.000 0.814 264 E CB -0.725 29.078 29.700 0.171 0.000 0.752 264 E HN 0.528 nan 8.360 nan 0.000 0.466 265 D N 0.878 121.339 120.400 0.102 0.000 2.183 265 D HA -0.027 4.614 4.640 0.002 0.000 0.203 265 D C 2.063 178.422 176.300 0.099 0.000 0.969 265 D CA 0.959 55.022 54.000 0.104 0.000 0.842 265 D CB -0.173 40.686 40.800 0.099 0.000 0.957 265 D HN 0.274 nan 8.370 nan 0.000 0.484 266 M N 0.538 120.194 119.600 0.092 0.000 2.349 266 M HA 0.032 4.512 4.480 0.002 0.000 0.266 266 M C 0.898 177.257 176.300 0.098 0.000 1.076 266 M CA 0.310 55.671 55.300 0.102 0.000 1.126 266 M CB 0.225 32.883 32.600 0.097 0.000 1.392 266 M HN -0.182 nan 8.290 nan 0.000 0.440 267 A N 0.759 123.639 122.820 0.099 0.000 2.410 267 A HA 0.329 4.650 4.320 0.002 0.000 0.292 267 A C 1.090 178.745 177.584 0.117 0.000 1.232 267 A CA -0.346 51.773 52.037 0.137 0.000 0.893 267 A CB 0.030 19.142 19.000 0.187 0.000 1.131 267 A HN 0.144 nan 8.150 nan 0.000 0.530 268 V N 2.527 122.504 119.914 0.104 0.000 2.331 268 V HA 0.038 4.159 4.120 0.002 0.000 0.242 268 V C 1.293 177.400 176.094 0.021 0.000 1.034 268 V CA 1.995 64.335 62.300 0.067 0.000 1.027 268 V CB -0.608 31.262 31.823 0.079 0.000 0.667 268 V HN 1.083 nan 8.190 nan 0.000 0.457 269 S N -0.455 115.266 115.700 0.034 0.000 2.636 269 S HA 0.766 5.237 4.470 0.002 0.000 0.268 269 S C -1.186 173.424 174.600 0.015 0.000 1.159 269 S CA -0.729 57.401 58.200 -0.116 0.000 0.815 269 S CB 2.330 65.477 63.200 -0.089 0.000 1.130 269 S HN 0.537 nan 8.310 nan 0.000 0.471 270 F N -2.034 117.922 119.950 0.011 0.000 2.770 270 F HA 0.754 5.282 4.527 0.002 0.000 0.313 270 F C -1.205 174.607 175.800 0.021 0.000 1.154 270 F CA -1.330 56.674 58.000 0.006 0.000 0.923 270 F CB 0.914 39.917 39.000 0.005 0.000 1.301 270 F HN 0.714 nan 8.300 nan 0.000 0.449 271 R N 0.418 121.092 120.500 0.289 0.000 2.407 271 R HA 0.756 5.097 4.340 0.002 0.000 0.303 271 R C -1.272 175.225 176.300 0.328 0.000 0.981 271 R CA -0.886 55.347 56.100 0.221 0.000 0.905 271 R CB 1.948 32.329 30.300 0.134 0.000 1.099 271 R HN 0.765 nan 8.270 nan 0.000 0.459 272 T N 1.896 116.611 114.554 0.268 0.000 2.881 272 T HA 0.212 4.563 4.350 0.002 0.000 0.291 272 T C -0.405 174.386 174.700 0.151 0.000 0.990 272 T CA -0.629 61.611 62.100 0.232 0.000 0.976 272 T CB 1.706 70.730 68.868 0.261 0.000 0.970 272 T HN 0.165 nan 8.240 nan 0.000 0.438 273 V N 4.775 124.753 119.914 0.107 0.000 2.408 273 V HA 0.539 4.660 4.120 0.002 0.000 0.267 273 V C 0.887 176.998 176.094 0.028 0.000 1.047 273 V CA -0.406 61.919 62.300 0.042 0.000 0.937 273 V CB 0.804 32.606 31.823 -0.036 0.000 0.999 273 V HN 1.073 nan 8.190 nan 0.000 0.472 274 T N 2.809 117.368 114.554 0.008 0.000 2.942 274 T HA 0.499 4.850 4.350 0.002 0.000 0.289 274 T C -2.075 172.591 174.700 -0.057 0.000 1.044 274 T CA -2.242 59.852 62.100 -0.010 0.000 1.023 274 T CB 2.218 71.079 68.868 -0.012 0.000 1.123 274 T HN 0.319 nan 8.240 nan 0.000 0.512 275 P HA -0.024 nan 4.420 nan 0.000 0.222 275 P C 1.062 178.129 177.300 -0.389 0.000 1.142 275 P CA 1.131 64.107 63.100 -0.206 0.000 0.788 275 P CB -0.111 31.516 31.700 -0.123 0.000 0.767 276 T N -5.238 109.179 114.554 -0.229 0.000 3.129 276 T HA 0.579 4.930 4.350 0.002 0.000 0.267 276 T C 0.633 175.265 174.700 -0.114 0.000 1.018 276 T CA -0.049 61.933 62.100 -0.196 0.000 0.903 276 T CB 0.117 68.899 68.868 -0.144 0.000 1.067 276 T HN 0.229 nan 8.240 nan 0.000 0.549 277 G N 0.344 109.091 108.800 -0.088 0.000 2.340 277 G HA2 0.252 4.213 3.960 0.002 0.000 0.527 277 G HA3 0.252 4.213 3.960 0.002 0.000 0.527 277 G C -0.935 173.956 174.900 -0.015 0.000 1.381 277 G CA -0.930 44.142 45.100 -0.046 0.000 1.001 277 G HN 0.195 nan 8.290 nan 0.000 0.626 278 T N 1.135 115.700 114.554 0.018 0.000 2.780 278 T HA 0.549 4.900 4.350 0.002 0.000 0.294 278 T C 0.595 175.320 174.700 0.041 0.000 0.949 278 T CA -0.059 62.080 62.100 0.066 0.000 1.074 278 T CB 0.605 69.557 68.868 0.141 0.000 0.910 278 T HN 0.484 nan 8.240 nan 0.000 0.501 279 L N 4.340 125.589 121.223 0.044 0.000 2.264 279 L HA 0.407 4.748 4.340 0.002 0.000 0.289 279 L C 0.556 177.430 176.870 0.006 0.000 1.044 279 L CA -0.665 54.177 54.840 0.003 0.000 0.807 279 L CB 0.754 42.813 42.059 -0.001 0.000 1.192 279 L HN 0.487 nan 8.230 nan 0.000 0.425 280 E N 4.739 124.924 120.200 -0.025 0.000 2.202 280 E HA 0.618 4.969 4.350 0.002 0.000 0.272 280 E C -0.797 175.757 176.600 -0.078 0.000 0.951 280 E CA -0.683 55.694 56.400 -0.039 0.000 0.813 280 E CB 2.901 32.588 29.700 -0.022 0.000 1.151 280 E HN 0.414 nan 8.360 nan 0.000 0.398 281 L N 1.508 122.662 121.223 -0.115 0.000 2.333 281 L HA 0.490 4.831 4.340 0.002 0.000 0.269 281 L C 0.910 177.742 176.870 -0.064 0.000 1.010 281 L CA -1.111 53.655 54.840 -0.123 0.000 0.818 281 L CB 1.373 43.267 42.059 -0.274 0.000 1.306 281 L HN 0.200 nan 8.230 nan 0.000 0.430 291 I N 1.562 121.993 120.570 -0.231 0.000 2.588 291 I HA 0.220 4.391 4.170 0.002 0.000 0.283 291 I C 0.310 176.100 176.117 -0.546 0.000 1.119 291 I CA -0.782 60.257 61.300 -0.435 0.000 1.419 291 I CB 1.095 38.707 38.000 -0.646 0.000 1.394 291 I HN 0.387 nan 8.210 nan 0.000 0.562 292 N N 5.404 123.927 118.700 -0.295 0.000 2.558 292 N HA 0.098 4.839 4.740 0.002 0.000 0.233 292 N C 0.343 175.801 175.510 -0.087 0.000 1.038 292 N CA 0.027 52.997 53.050 -0.132 0.000 0.934 292 N CB 0.124 38.648 38.487 0.062 0.000 1.175 292 N HN 0.428 nan 8.380 nan 0.000 0.512 293 Y N 2.356 122.671 120.300 0.025 0.000 2.439 293 Y HA -0.130 4.421 4.550 0.002 0.000 0.292 293 Y C 2.144 178.035 175.900 -0.015 0.000 1.130 293 Y CA 0.710 58.820 58.100 0.017 0.000 1.254 293 Y CB 0.188 38.642 38.460 -0.009 0.000 1.000 293 Y HN 0.571 nan 8.280 nan 0.000 0.554 294 K N -0.104 120.293 120.400 -0.006 0.000 2.173 294 K HA -0.261 4.060 4.320 0.002 0.000 0.207 294 K C 1.166 177.787 176.600 0.035 0.000 1.046 294 K CA 2.155 58.378 56.287 -0.106 0.000 0.929 294 K CB -0.636 31.703 32.500 -0.268 0.000 0.720 294 K HN 0.412 nan 8.250 nan 0.000 0.453 295 H N 0.380 119.535 119.070 0.141 0.000 2.546 295 H HA 0.068 4.625 4.556 0.002 0.000 0.277 295 H C 2.004 177.412 175.328 0.134 0.000 1.004 295 H CA 1.061 57.181 56.048 0.120 0.000 1.231 295 H CB -0.054 29.735 29.762 0.045 0.000 1.382 295 H HN 0.285 nan 8.280 nan 0.000 0.580 296 I N 0.331 121.050 120.570 0.248 0.000 2.439 296 I HA -0.198 3.973 4.170 0.002 0.000 0.251 296 I C 1.889 178.139 176.117 0.222 0.000 1.139 296 I CA 0.695 62.131 61.300 0.227 0.000 1.438 296 I CB 0.131 38.273 38.000 0.236 0.000 1.085 296 I HN 0.143 nan 8.210 nan 0.000 0.427 297 I N 0.162 120.890 120.570 0.264 0.000 2.628 297 I HA 0.029 4.200 4.170 0.002 0.000 0.255 297 I C 1.205 177.428 176.117 0.178 0.000 1.119 297 I CA 0.441 61.900 61.300 0.265 0.000 1.448 297 I CB -0.656 37.594 38.000 0.415 0.000 1.133 297 I HN 0.010 nan 8.210 nan 0.000 0.438 298 L N 1.694 123.036 121.223 0.198 0.000 2.559 298 L HA 0.113 4.454 4.340 0.002 0.000 0.282 298 L C 1.440 178.366 176.870 0.094 0.000 1.232 298 L CA 1.016 55.906 54.840 0.082 0.000 0.885 298 L CB -0.349 41.780 42.059 0.116 0.000 1.131 298 L HN 0.583 nan 8.230 nan 0.000 0.498 299 G N 1.487 110.322 108.800 0.060 0.000 2.162 299 G HA2 -0.339 3.622 3.960 0.002 0.000 0.260 299 G HA3 -0.339 3.622 3.960 0.002 0.000 0.260 299 G C 0.902 175.847 174.900 0.074 0.000 0.976 299 G CA 0.627 45.768 45.100 0.069 0.000 0.655 299 G HN 0.792 nan 8.290 nan 0.000 0.533 300 S N -0.189 115.564 115.700 0.088 0.000 2.562 300 S HA 0.279 4.750 4.470 0.002 0.000 0.221 300 S C 0.903 175.563 174.600 0.101 0.000 0.975 300 S CA 1.075 59.348 58.200 0.122 0.000 0.918 300 S CB -0.143 63.151 63.200 0.156 0.000 0.772 300 S HN 0.888 nan 8.310 nan 0.000 0.531 301 E N 0.474 120.716 120.200 0.070 0.000 2.360 301 E HA -0.205 4.146 4.350 0.002 0.000 0.238 301 E C 0.775 177.413 176.600 0.064 0.000 1.186 301 E CA 0.255 56.693 56.400 0.063 0.000 0.719 301 E CB -2.029 27.707 29.700 0.059 0.000 1.236 301 E HN 0.983 nan 8.360 nan 0.000 0.386 302 G N -0.472 108.364 108.800 0.060 0.000 2.155 302 G HA2 -0.429 3.532 3.960 0.002 0.000 0.257 302 G HA3 -0.429 3.532 3.960 0.002 0.000 0.257 302 G C 0.789 175.734 174.900 0.074 0.000 0.983 302 G CA 1.398 46.532 45.100 0.056 0.000 0.676 302 G HN 0.723 nan 8.290 nan 0.000 0.528 303 T N -2.096 112.521 114.554 0.105 0.000 3.081 303 T HA 0.466 4.817 4.350 0.002 0.000 0.255 303 T C 1.620 176.389 174.700 0.115 0.000 1.113 303 T CA 1.050 63.231 62.100 0.135 0.000 1.082 303 T CB 0.077 69.080 68.868 0.224 0.000 0.939 303 T HN 0.479 nan 8.240 nan 0.000 0.506 304 L N 0.607 121.890 121.223 0.100 0.000 3.267 304 L HA 0.587 4.928 4.340 0.002 0.000 0.289 304 L C 0.978 177.885 176.870 0.063 0.000 1.260 304 L CA -0.341 54.541 54.840 0.070 0.000 1.034 304 L CB 0.366 42.475 42.059 0.083 0.000 1.413 304 L HN 0.584 nan 8.230 nan 0.000 0.594 305 G N 0.693 109.529 108.800 0.060 0.000 2.384 305 G HA2 -0.023 3.938 3.960 0.002 0.000 0.668 305 G HA3 -0.023 3.938 3.960 0.002 0.000 0.668 305 G C -1.190 173.744 174.900 0.055 0.000 1.280 305 G CA -0.951 44.182 45.100 0.054 0.000 0.992 305 G HN -0.039 nan 8.290 nan 0.000 0.512 306 I N 0.959 121.561 120.570 0.053 0.000 2.382 306 I HA 0.369 4.540 4.170 0.002 0.000 0.286 306 I C 0.547 176.699 176.117 0.058 0.000 1.002 306 I CA -0.751 60.574 61.300 0.042 0.000 1.135 306 I CB 1.468 39.489 38.000 0.035 0.000 1.288 306 I HN 0.369 nan 8.210 nan 0.000 0.448 307 I N 5.639 126.224 120.570 0.026 0.000 2.556 307 I HA 0.044 4.215 4.170 0.002 0.000 0.284 307 I C 1.393 177.539 176.117 0.047 0.000 1.114 307 I CA 0.283 61.598 61.300 0.025 0.000 1.418 307 I CB 1.063 38.971 38.000 -0.153 0.000 1.394 307 I HN 0.722 nan 8.210 nan 0.000 0.552 308 T N 1.259 115.886 114.554 0.121 0.000 3.085 308 T HA 0.266 4.617 4.350 0.002 0.000 0.241 308 T C 0.504 175.262 174.700 0.097 0.000 0.988 308 T CA -0.146 62.033 62.100 0.132 0.000 1.117 308 T CB 0.292 69.319 68.868 0.265 0.000 0.978 308 T HN 0.571 nan 8.240 nan 0.000 0.454 309 E N 0.393 120.658 120.200 0.109 0.000 2.293 309 E HA 0.726 5.077 4.350 0.002 0.000 0.270 309 E C -1.543 175.097 176.600 0.066 0.000 0.879 309 E CA -1.114 55.311 56.400 0.041 0.000 0.756 309 E CB 2.476 32.183 29.700 0.012 0.000 1.208 309 E HN 0.527 nan 8.360 nan 0.000 0.428 310 A N 1.701 124.525 122.820 0.006 0.000 2.475 310 A HA 0.601 4.922 4.320 0.002 0.000 0.301 310 A C -1.056 176.503 177.584 -0.041 0.000 1.059 310 A CA -0.650 51.428 52.037 0.069 0.000 0.710 310 A CB 1.439 20.486 19.000 0.078 0.000 1.288 310 A HN 0.331 nan 8.150 nan 0.000 0.408 311 V N 3.864 123.777 119.914 -0.001 0.000 2.364 311 V HA 0.407 4.528 4.120 0.002 0.000 0.272 311 V C -0.237 175.866 176.094 0.015 0.000 1.036 311 V CA -0.221 62.040 62.300 -0.065 0.000 0.880 311 V CB 0.802 32.639 31.823 0.023 0.000 0.991 311 V HN 0.836 nan 8.190 nan 0.000 0.460 312 M N 3.701 123.292 119.600 -0.014 0.000 2.508 312 M HA 0.510 4.991 4.480 0.002 0.000 0.327 312 M C -0.351 175.982 176.300 0.054 0.000 1.160 312 M CA -1.397 53.927 55.300 0.041 0.000 0.980 312 M CB 1.492 34.117 32.600 0.042 0.000 1.693 312 M HN 0.393 nan 8.290 nan 0.000 0.452 313 K N 2.023 122.473 120.400 0.084 0.000 2.379 313 K HA 0.401 4.722 4.320 0.002 0.000 0.284 313 K C -0.651 176.004 176.600 0.092 0.000 1.044 313 K CA -0.237 56.109 56.287 0.099 0.000 0.974 313 K CB 0.276 32.846 32.500 0.117 0.000 0.962 313 K HN 0.573 nan 8.250 nan 0.000 0.474 314 V N 1.917 121.873 119.914 0.069 0.000 3.177 314 V HA 0.695 4.816 4.120 0.002 0.000 0.319 314 V C -0.623 175.503 176.094 0.052 0.000 1.125 314 V CA -0.579 61.719 62.300 -0.004 0.000 1.029 314 V CB 1.709 33.502 31.823 -0.050 0.000 1.119 314 V HN 0.968 nan 8.190 nan 0.000 0.452 315 H N 0.539 119.606 119.070 -0.006 0.000 2.928 315 H HA 0.808 5.365 4.556 0.002 0.000 0.371 315 H C -0.242 175.095 175.328 0.015 0.000 1.186 315 H CA -0.440 55.621 56.048 0.021 0.000 1.134 315 H CB 1.748 31.535 29.762 0.042 0.000 1.824 315 H HN 1.113 nan 8.280 nan 0.000 0.554 316 A N 1.877 124.792 122.820 0.158 0.000 2.498 316 A HA 0.230 4.550 4.320 0.002 0.000 0.239 316 A C 0.501 178.171 177.584 0.143 0.000 1.068 316 A CA -0.421 51.673 52.037 0.095 0.000 0.766 316 A CB -0.068 18.991 19.000 0.098 0.000 1.003 316 A HN 0.496 nan 8.150 nan 0.000 0.497 317 V N 5.363 125.314 119.914 0.063 0.000 2.539 317 V HA 0.049 4.170 4.120 0.002 0.000 0.300 317 V C -1.475 174.712 176.094 0.156 0.000 1.019 317 V CA -0.461 61.904 62.300 0.109 0.000 1.160 317 V CB -0.261 31.595 31.823 0.056 0.000 0.901 317 V HN 0.861 nan 8.190 nan 0.000 0.481 318 P HA 0.077 nan 4.420 nan 0.000 0.269 318 P C 0.378 177.758 177.300 0.134 0.000 1.209 318 P CA -0.284 62.926 63.100 0.184 0.000 0.776 318 P CB 0.567 32.396 31.700 0.215 0.000 0.876 319 Q N 1.687 121.551 119.800 0.106 0.000 2.245 319 Q HA 0.149 4.490 4.340 0.002 0.000 0.201 319 Q C 0.305 176.356 176.000 0.086 0.000 0.955 319 Q CA 0.564 56.418 55.803 0.085 0.000 0.870 319 Q CB 0.037 28.813 28.738 0.064 0.000 0.945 319 Q HN 0.426 nan 8.270 nan 0.000 0.461 320 A N 0.773 123.650 122.820 0.095 0.000 2.356 320 A HA 0.639 4.960 4.320 0.002 0.000 0.310 320 A C -1.226 176.437 177.584 0.132 0.000 1.075 320 A CA -0.699 51.396 52.037 0.098 0.000 0.746 320 A CB 2.118 21.163 19.000 0.075 0.000 1.221 320 A HN 0.092 nan 8.150 nan 0.000 0.443 321 V N 2.870 122.874 119.914 0.149 0.000 2.447 321 V HA 0.442 4.563 4.120 0.002 0.000 0.292 321 V C -0.643 175.585 176.094 0.222 0.000 1.021 321 V CA -0.325 62.104 62.300 0.214 0.000 0.850 321 V CB 1.336 33.291 31.823 0.219 0.000 1.005 321 V HN 0.966 nan 8.190 nan 0.000 0.426 322 E N 4.180 124.519 120.200 0.231 0.000 2.241 322 E HA 0.554 4.905 4.350 0.002 0.000 0.263 322 E C -1.905 174.698 176.600 0.004 0.000 0.882 322 E CA -0.654 55.820 56.400 0.124 0.000 0.769 322 E CB 2.558 32.369 29.700 0.185 0.000 1.185 322 E HN 0.591 nan 8.360 nan 0.000 0.415 323 Y N 1.522 121.690 120.300 -0.221 0.000 2.376 323 Y HA 0.428 4.980 4.550 0.002 0.000 0.340 323 Y C -0.896 174.751 175.900 -0.421 0.000 0.965 323 Y CA -0.646 57.351 58.100 -0.171 0.000 1.078 323 Y CB 1.246 39.692 38.460 -0.023 0.000 1.193 323 Y HN 0.453 nan 8.280 nan 0.000 0.452 324 Y N 0.442 120.684 120.300 -0.096 0.000 2.536 324 Y HA 0.728 5.279 4.550 0.002 0.000 0.347 324 Y C 0.445 175.867 175.900 -0.797 0.000 1.000 324 Y CA -1.425 56.501 58.100 -0.290 0.000 1.051 324 Y CB 2.316 40.813 38.460 0.062 0.000 1.259 324 Y HN 0.681 nan 8.280 nan 0.000 0.468 325 G N 1.294 109.523 108.800 -0.952 0.000 2.420 325 G HA2 0.706 4.667 3.960 0.002 0.000 0.331 325 G HA3 0.706 4.667 3.960 0.002 0.000 0.331 325 G C -1.840 172.617 174.900 -0.739 0.000 1.168 325 G CA -0.476 43.999 45.100 -1.041 0.000 0.936 325 G HN 0.373 nan 8.290 nan 0.000 0.479 326 F N -0.541 119.215 119.950 -0.323 0.000 2.613 326 F HA 0.561 5.089 4.527 0.002 0.000 0.310 326 F C -0.129 175.515 175.800 -0.260 0.000 1.085 326 F CA -0.734 57.052 58.000 -0.357 0.000 0.945 326 F CB 2.405 41.105 39.000 -0.500 0.000 1.298 326 F HN 0.182 nan 8.300 nan 0.000 0.455 327 L N 2.129 123.258 121.223 -0.156 0.000 2.334 327 L HA 0.617 4.958 4.340 0.002 0.000 0.273 327 L C -1.280 175.352 176.870 -0.396 0.000 1.013 327 L CA -0.680 54.053 54.840 -0.178 0.000 0.816 327 L CB 1.711 43.536 42.059 -0.390 0.000 1.278 327 L HN 0.439 nan 8.230 nan 0.000 0.431 328 F N 1.138 121.096 119.950 0.013 0.000 2.546 328 F HA 0.437 4.965 4.527 0.001 0.000 0.320 328 F C -1.667 174.176 175.800 0.071 0.000 1.076 328 F CA -1.635 56.367 58.000 0.003 0.000 0.928 328 F CB 1.417 40.431 39.000 0.025 0.000 1.189 328 F HN 0.282 nan 8.300 nan 0.000 0.465 329 P HA -0.012 nan 4.420 nan 0.000 0.221 329 P C 0.097 177.578 177.300 0.302 0.000 1.150 329 P CA 1.181 64.337 63.100 0.095 0.000 0.800 329 P CB 0.161 31.811 31.700 -0.083 0.000 0.787 330 T N -6.369 108.417 114.554 0.387 0.000 2.792 330 T HA 0.326 4.677 4.350 0.002 0.000 0.303 330 T C 0.168 175.008 174.700 0.233 0.000 1.310 330 T CA -0.711 61.586 62.100 0.328 0.000 1.007 330 T CB 0.259 69.297 68.868 0.283 0.000 1.335 330 T HN -0.208 nan 8.240 nan 0.000 0.504 331 F N 1.744 121.669 119.950 -0.042 0.000 2.171 331 F HA 0.167 4.695 4.527 0.002 0.000 0.300 331 F C 2.600 178.220 175.800 -0.300 0.000 1.090 331 F CA 2.010 59.826 58.000 -0.307 0.000 1.293 331 F CB -0.810 37.719 39.000 -0.784 0.000 1.013 331 F HN 0.823 nan 8.300 nan 0.000 0.486 332 A N -0.672 122.061 122.820 -0.146 0.000 1.940 332 A HA -0.250 4.071 4.320 0.002 0.000 0.219 332 A C 1.918 179.304 177.584 -0.329 0.000 1.176 332 A CA 2.110 53.995 52.037 -0.253 0.000 0.631 332 A CB -1.325 17.569 19.000 -0.177 0.000 0.814 332 A HN 0.615 nan 8.150 nan 0.000 0.446 333 H N -0.703 118.254 119.070 -0.187 0.000 2.357 333 H HA 0.060 4.617 4.556 0.002 0.000 0.301 333 H C 2.490 177.502 175.328 -0.526 0.000 1.082 333 H CA 1.366 57.302 56.048 -0.187 0.000 1.342 333 H CB -0.044 29.743 29.762 0.043 0.000 1.389 333 H HN 0.541 nan 8.280 nan 0.000 0.511 334 A N 0.315 122.674 122.820 -0.768 0.000 1.902 334 A HA -0.156 4.165 4.320 0.002 0.000 0.217 334 A C 2.543 179.582 177.584 -0.907 0.000 1.181 334 A CA 1.725 52.880 52.037 -1.470 0.000 0.623 334 A CB -0.837 17.490 19.000 -1.123 0.000 0.818 334 A HN 0.251 nan 8.150 nan 0.000 0.443 335 V N -0.637 118.828 119.914 -0.749 0.000 2.427 335 V HA -0.187 3.934 4.120 0.002 0.000 0.248 335 V C 2.788 178.616 176.094 -0.442 0.000 1.051 335 V CA 2.163 64.120 62.300 -0.572 0.000 1.048 335 V CB -0.632 30.842 31.823 -0.581 0.000 0.666 335 V HN 0.568 nan 8.190 nan 0.000 0.456 336 S N -0.159 115.304 115.700 -0.396 0.000 2.359 336 S HA -0.228 4.243 4.470 0.002 0.000 0.224 336 S C 2.203 176.639 174.600 -0.275 0.000 1.035 336 S CA 1.641 59.657 58.200 -0.307 0.000 1.018 336 S CB -0.417 62.662 63.200 -0.201 0.000 0.876 336 S HN 0.662 nan 8.310 nan 0.000 0.448 337 A N 1.066 123.718 122.820 -0.280 0.000 1.902 337 A HA -0.038 4.283 4.320 0.002 0.000 0.217 337 A C 2.019 179.470 177.584 -0.221 0.000 1.181 337 A CA 1.194 53.110 52.037 -0.203 0.000 0.623 337 A CB -0.737 18.174 19.000 -0.148 0.000 0.818 337 A HN 0.401 nan 8.150 nan 0.000 0.443 338 L N -0.180 120.874 121.223 -0.282 0.000 1.990 338 L HA -0.264 4.077 4.340 0.002 0.000 0.213 338 L C 2.667 179.433 176.870 -0.174 0.000 1.072 338 L CA 2.281 56.997 54.840 -0.206 0.000 0.755 338 L CB -1.198 40.747 42.059 -0.190 0.000 0.889 338 L HN 0.515 nan 8.230 nan 0.000 0.432 339 Q N -1.245 118.362 119.800 -0.321 0.000 2.002 339 Q HA -0.272 4.069 4.340 0.002 0.000 0.204 339 Q C 2.226 178.092 176.000 -0.223 0.000 0.988 339 Q CA 2.121 57.677 55.803 -0.412 0.000 0.843 339 Q CB -0.143 28.188 28.738 -0.677 0.000 0.908 339 Q HN 0.598 nan 8.270 nan 0.000 0.420 340 Q N -0.096 119.584 119.800 -0.201 0.000 2.170 340 Q HA -0.142 4.199 4.340 0.002 0.000 0.203 340 Q C 2.068 178.006 176.000 -0.104 0.000 0.976 340 Q CA 0.966 56.688 55.803 -0.135 0.000 0.858 340 Q CB -0.079 28.587 28.738 -0.120 0.000 0.907 340 Q HN 0.435 nan 8.270 nan 0.000 0.433 341 I N 0.406 120.911 120.570 -0.107 0.000 2.142 341 I HA -0.310 3.861 4.170 0.002 0.000 0.240 341 I C 2.636 178.717 176.117 -0.061 0.000 1.078 341 I CA 1.268 62.519 61.300 -0.083 0.000 1.343 341 I CB -0.214 37.735 38.000 -0.085 0.000 1.046 341 I HN 0.119 nan 8.210 nan 0.000 0.405 342 R N 0.638 121.106 120.500 -0.054 0.000 2.096 342 R HA -0.147 4.194 4.340 0.002 0.000 0.235 342 R C 2.334 178.624 176.300 -0.017 0.000 1.127 342 R CA 1.803 57.890 56.100 -0.021 0.000 0.968 342 R CB -0.100 30.207 30.300 0.012 0.000 0.861 342 R HN 0.217 nan 8.270 nan 0.000 0.440 343 S N -0.127 115.552 115.700 -0.035 0.000 2.423 343 S HA -0.122 4.349 4.470 0.002 0.000 0.231 343 S C 1.767 176.349 174.600 -0.029 0.000 1.014 343 S CA 1.257 59.439 58.200 -0.030 0.000 0.965 343 S CB -0.040 63.131 63.200 -0.049 0.000 0.785 343 S HN 0.594 nan 8.310 nan 0.000 0.495 344 S N 0.781 116.456 115.700 -0.042 0.000 2.522 344 S HA 0.028 4.499 4.470 0.002 0.000 0.227 344 S C 0.601 175.182 174.600 -0.032 0.000 0.986 344 S CA 0.690 58.862 58.200 -0.046 0.000 0.929 344 S CB -0.394 62.762 63.200 -0.073 0.000 0.769 344 S HN 0.534 nan 8.310 nan 0.000 0.529 345 E N -1.121 119.068 120.200 -0.017 0.000 3.799 345 E HA -0.144 4.207 4.350 0.002 0.000 0.320 345 E C -1.010 175.596 176.600 0.010 0.000 0.760 345 E CA 0.815 57.218 56.400 0.005 0.000 1.153 345 E CB -1.778 27.930 29.700 0.014 0.000 1.589 345 E HN 0.482 nan 8.360 nan 0.000 0.448 346 V N 2.457 122.352 119.914 -0.031 0.000 2.284 346 V HA 0.406 4.527 4.120 0.002 0.000 0.274 346 V C 0.306 176.415 176.094 0.025 0.000 1.023 346 V CA -0.451 61.796 62.300 -0.088 0.000 0.808 346 V CB 0.558 32.206 31.823 -0.291 0.000 1.035 346 V HN 0.232 nan 8.190 nan 0.000 0.445 347 I N 3.222 123.900 120.570 0.179 0.000 2.603 347 I HA 0.796 4.967 4.170 0.002 0.000 0.300 347 I C -2.489 173.719 176.117 0.152 0.000 1.017 347 I CA -2.613 58.755 61.300 0.114 0.000 1.098 347 I CB 2.515 40.531 38.000 0.027 0.000 1.279 347 I HN 0.287 nan 8.210 nan 0.000 0.437 348 P HA 0.225 nan 4.420 nan 0.000 0.274 348 P C 0.396 177.529 177.300 -0.278 0.000 1.246 348 P CA -0.288 62.648 63.100 -0.272 0.000 0.795 348 P CB 0.755 32.104 31.700 -0.585 0.000 1.006 349 T N -0.611 113.718 114.554 -0.376 0.000 2.737 349 T HA -0.046 4.305 4.350 0.002 0.000 0.265 349 T C 1.005 175.552 174.700 -0.254 0.000 1.038 349 T CA 1.469 63.382 62.100 -0.312 0.000 1.144 349 T CB -0.290 68.403 68.868 -0.292 0.000 0.866 349 T HN 0.519 nan 8.240 nan 0.000 0.434 350 M N 0.199 119.612 119.600 -0.313 0.000 2.386 350 M HA 0.680 5.161 4.480 0.002 0.000 0.293 350 M C -2.044 174.086 176.300 -0.282 0.000 1.120 350 M CA -0.862 54.309 55.300 -0.214 0.000 0.909 350 M CB 2.612 35.176 32.600 -0.059 0.000 1.661 350 M HN 0.128 nan 8.290 nan 0.000 0.452 351 I N 2.943 123.373 120.570 -0.233 0.000 2.686 351 I HA 0.676 4.847 4.170 0.002 0.000 0.295 351 I C -1.740 174.233 176.117 -0.240 0.000 1.114 351 I CA -0.538 60.625 61.300 -0.229 0.000 1.038 351 I CB 1.913 39.781 38.000 -0.219 0.000 1.238 351 I HN 0.987 nan 8.210 nan 0.000 0.420 352 R N 5.579 125.921 120.500 -0.264 0.000 2.673 352 R HA 0.767 5.108 4.340 0.002 0.000 0.281 352 R C -2.128 173.929 176.300 -0.405 0.000 0.991 352 R CA -0.580 55.281 56.100 -0.397 0.000 0.896 352 R CB 2.272 32.213 30.300 -0.599 0.000 1.201 352 R HN 0.460 nan 8.270 nan 0.000 0.457 353 V N 4.610 124.290 119.914 -0.389 0.000 2.448 353 V HA 0.414 4.535 4.120 0.002 0.000 0.295 353 V C -1.217 174.741 176.094 -0.227 0.000 1.025 353 V CA -0.673 61.475 62.300 -0.253 0.000 0.859 353 V CB 1.439 33.123 31.823 -0.231 0.000 0.988 353 V HN 0.647 nan 8.190 nan 0.000 0.431 354 Y N 3.382 123.742 120.300 0.101 0.000 2.335 354 Y HA 0.396 4.947 4.550 0.002 0.000 0.339 354 Y C 0.696 176.725 175.900 0.215 0.000 0.987 354 Y CA -1.189 56.998 58.100 0.146 0.000 1.140 354 Y CB 0.868 39.380 38.460 0.088 0.000 1.173 354 Y HN 0.817 nan 8.280 nan 0.000 0.486 355 D N 4.043 124.654 120.400 0.352 0.000 2.352 355 D HA -0.015 4.626 4.640 0.002 0.000 0.238 355 D C -2.089 174.424 176.300 0.355 0.000 1.286 355 D CA -1.764 52.406 54.000 0.283 0.000 0.923 355 D CB 0.587 41.466 40.800 0.132 0.000 1.146 355 D HN 0.228 nan 8.370 nan 0.000 0.471 356 P HA -0.090 nan 4.420 nan 0.000 0.217 356 P C 0.961 178.505 177.300 0.406 0.000 1.150 356 P CA 1.343 64.675 63.100 0.387 0.000 0.832 356 P CB 0.164 32.071 31.700 0.344 0.000 0.787 357 E N -0.384 120.022 120.200 0.343 0.000 2.110 357 E HA -0.186 4.165 4.350 0.002 0.000 0.193 357 E C 1.992 178.926 176.600 0.556 0.000 0.988 357 E CA 1.106 57.761 56.400 0.426 0.000 0.804 357 E CB -0.670 29.049 29.700 0.032 0.000 0.745 357 E HN 0.382 nan 8.360 nan 0.000 0.458 358 E N -0.561 119.873 120.200 0.390 0.000 2.158 358 E HA -0.092 4.259 4.350 0.002 0.000 0.191 358 E C 1.491 178.197 176.600 0.177 0.000 0.982 358 E CA 1.120 57.737 56.400 0.362 0.000 0.823 358 E CB 0.172 30.104 29.700 0.387 0.000 0.766 358 E HN 0.181 nan 8.360 nan 0.000 0.468 359 T N 1.014 115.716 114.554 0.248 0.000 2.622 359 T HA -0.235 4.116 4.350 0.002 0.000 0.266 359 T C 1.778 176.592 174.700 0.190 0.000 1.047 359 T CA 1.633 63.847 62.100 0.191 0.000 1.159 359 T CB -0.322 68.777 68.868 0.385 0.000 0.863 359 T HN 0.252 nan 8.240 nan 0.000 0.422 360 Q N 0.300 120.315 119.800 0.358 0.000 2.077 360 Q HA -0.146 4.195 4.340 0.002 0.000 0.206 360 Q C 2.386 178.333 176.000 -0.088 0.000 0.989 360 Q CA 1.523 57.536 55.803 0.349 0.000 0.853 360 Q CB -0.496 28.640 28.738 0.663 0.000 0.907 360 Q HN 0.347 nan 8.270 nan 0.000 0.418 361 L N 0.511 121.622 121.223 -0.187 0.000 2.012 361 L HA -0.217 4.124 4.340 0.002 0.000 0.210 361 L C 2.102 178.786 176.870 -0.310 0.000 1.073 361 L CA 2.039 56.553 54.840 -0.543 0.000 0.748 361 L CB -0.632 41.363 42.059 -0.106 0.000 0.891 361 L HN 0.032 nan 8.230 nan 0.000 0.431 362 S N -0.678 114.838 115.700 -0.306 0.000 2.383 362 S HA -0.145 4.326 4.470 0.002 0.000 0.229 362 S C 1.672 175.965 174.600 -0.512 0.000 1.030 362 S CA 1.759 59.669 58.200 -0.484 0.000 1.002 362 S CB -0.580 62.169 63.200 -0.753 0.000 0.829 362 S HN 0.483 nan 8.310 nan 0.000 0.467 363 F N 1.245 121.048 119.950 -0.246 0.000 2.335 363 F HA 0.268 4.796 4.527 0.002 0.000 0.296 363 F C 2.372 178.086 175.800 -0.142 0.000 1.091 363 F CA 0.345 58.212 58.000 -0.221 0.000 1.399 363 F CB -0.596 38.179 39.000 -0.375 0.000 1.067 363 F HN 0.152 nan 8.300 nan 0.000 0.520 364 A N -1.836 120.943 122.820 -0.069 0.000 2.209 364 A HA -0.148 4.173 4.320 0.002 0.000 0.212 364 A C 0.909 178.408 177.584 -0.141 0.000 1.158 364 A CA 0.229 52.182 52.037 -0.140 0.000 0.742 364 A CB -1.149 17.620 19.000 -0.384 0.000 0.790 364 A HN 0.549 nan 8.150 nan 0.000 0.472 365 W N 1.168 122.309 121.300 -0.266 0.000 1.919 365 W HA 0.317 4.978 4.660 0.002 0.000 0.347 365 W C 0.425 176.821 176.519 -0.204 0.000 0.698 365 W CA -0.358 56.842 57.345 -0.242 0.000 2.240 365 W CB 0.269 29.563 29.460 -0.276 0.000 2.021 365 W HN -0.032 nan 8.180 nan 0.000 0.527 366 K N 3.133 123.537 120.400 0.007 0.000 2.425 366 K HA 0.331 4.652 4.320 0.002 0.000 0.259 366 K C -2.512 174.060 176.600 -0.047 0.000 0.978 366 K CA -1.633 54.655 56.287 0.001 0.000 0.883 366 K CB 1.448 33.952 32.500 0.008 0.000 1.110 366 K HN -0.019 nan 8.250 nan 0.000 0.436 377 S N 1.712 117.372 115.700 -0.067 0.000 2.428 377 S HA 0.316 4.787 4.470 0.002 0.000 0.230 377 S C 2.238 176.842 174.600 0.007 0.000 1.014 377 S CA 1.332 59.520 58.200 -0.021 0.000 0.957 377 S CB -0.547 62.639 63.200 -0.023 0.000 0.784 377 S HN 0.853 nan 8.310 nan 0.000 0.499 378 A N 1.669 124.486 122.820 -0.005 0.000 2.067 378 A HA 0.142 4.463 4.320 0.002 0.000 0.219 378 A C 2.217 179.840 177.584 0.064 0.000 1.158 378 A CA 1.258 53.306 52.037 0.020 0.000 0.661 378 A CB -0.543 18.459 19.000 0.004 0.000 0.801 378 A HN 0.529 nan 8.150 nan 0.000 0.452 379 M N -0.632 119.011 119.600 0.071 0.000 2.193 379 M HA -0.041 4.440 4.480 0.002 0.000 0.265 379 M C 2.170 178.621 176.300 0.253 0.000 1.071 379 M CA 1.148 56.563 55.300 0.191 0.000 1.140 379 M CB -1.333 31.356 32.600 0.148 0.000 1.369 379 M HN 0.228 nan 8.290 nan 0.000 0.423 380 V N 0.400 120.440 119.914 0.210 0.000 2.343 380 V HA -0.270 3.851 4.120 0.002 0.000 0.247 380 V C 2.456 178.619 176.094 0.115 0.000 1.051 380 V CA 1.701 64.105 62.300 0.173 0.000 1.036 380 V CB -0.894 31.024 31.823 0.159 0.000 0.654 380 V HN 0.445 nan 8.190 nan 0.000 0.451 381 K N 0.116 120.576 120.400 0.100 0.000 2.032 381 K HA -0.225 4.096 4.320 0.002 0.000 0.209 381 K C 2.277 178.950 176.600 0.121 0.000 1.048 381 K CA 1.787 58.124 56.287 0.084 0.000 0.927 381 K CB -0.138 32.395 32.500 0.055 0.000 0.712 381 K HN 0.423 nan 8.250 nan 0.000 0.441 382 K N -0.791 119.704 120.400 0.159 0.000 2.097 382 K HA -0.175 4.146 4.320 0.002 0.000 0.205 382 K C 2.012 178.768 176.600 0.261 0.000 1.050 382 K CA 1.409 57.844 56.287 0.247 0.000 0.938 382 K CB -0.222 32.453 32.500 0.292 0.000 0.718 382 K HN 0.230 nan 8.250 nan 0.000 0.442 383 Y N 1.565 121.859 120.300 -0.009 0.000 2.163 383 Y HA -0.175 4.376 4.550 0.002 0.000 0.288 383 Y C 1.741 177.596 175.900 -0.074 0.000 1.136 383 Y CA 1.276 59.269 58.100 -0.179 0.000 1.147 383 Y CB -0.083 37.879 38.460 -0.829 0.000 0.987 383 Y HN -0.091 nan 8.280 nan 0.000 0.509 384 L N -0.362 120.815 121.223 -0.077 0.000 2.079 384 L HA -0.310 4.031 4.340 0.002 0.000 0.210 384 L C 2.670 179.503 176.870 -0.063 0.000 1.081 384 L CA 1.867 56.638 54.840 -0.115 0.000 0.752 384 L CB -0.890 41.167 42.059 -0.003 0.000 0.896 384 L HN 0.464 nan 8.230 nan 0.000 0.433 385 H N -1.014 118.025 119.070 -0.051 0.000 2.363 385 H HA -0.226 4.331 4.556 0.002 0.000 0.301 385 H C 2.261 177.558 175.328 -0.052 0.000 1.074 385 H CA 1.871 57.900 56.048 -0.031 0.000 1.354 385 H CB 0.040 29.819 29.762 0.029 0.000 1.397 385 H HN 0.326 nan 8.280 nan 0.000 0.516 386 Y N 2.047 122.238 120.300 -0.182 0.000 2.181 386 Y HA -0.208 4.343 4.550 0.002 0.000 0.288 386 Y C 2.628 178.415 175.900 -0.188 0.000 1.146 386 Y CA 2.037 59.959 58.100 -0.297 0.000 1.164 386 Y CB -0.263 37.954 38.460 -0.405 0.000 0.982 386 Y HN 0.277 nan 8.280 nan 0.000 0.515 387 I N -1.578 118.888 120.570 -0.173 0.000 3.334 387 I HA -0.052 4.119 4.170 0.002 0.000 0.282 387 I C 1.894 177.904 176.117 -0.178 0.000 1.313 387 I CA 0.843 62.034 61.300 -0.181 0.000 1.396 387 I CB -0.354 37.487 38.000 -0.264 0.000 1.054 387 I HN 0.052 nan 8.210 nan 0.000 0.495 388 R N 0.834 121.186 120.500 -0.246 0.000 2.148 388 R HA 0.024 4.365 4.340 0.002 0.000 0.223 388 R C 2.118 178.229 176.300 -0.315 0.000 1.088 388 R CA 1.401 57.348 56.100 -0.256 0.000 0.985 388 R CB -0.075 30.041 30.300 -0.306 0.000 0.880 388 R HN 0.395 nan 8.270 nan 0.000 0.451 389 S N -0.825 114.616 115.700 -0.431 0.000 2.492 389 S HA 0.196 4.667 4.470 0.002 0.000 0.218 389 S C -0.279 173.753 174.600 -0.946 0.000 1.016 389 S CA 0.322 58.124 58.200 -0.664 0.000 0.916 389 S CB 0.405 63.156 63.200 -0.749 0.000 0.791 389 S HN 0.011 nan 8.310 nan 0.000 0.513 390 F N 1.688 121.380 119.950 -0.431 0.000 2.547 390 F HA 0.359 4.887 4.527 0.002 0.000 0.316 390 F C -0.361 175.356 175.800 -0.138 0.000 1.121 390 F CA -1.879 55.931 58.000 -0.316 0.000 0.911 390 F CB 1.001 39.703 39.000 -0.498 0.000 1.179 390 F HN -0.165 nan 8.300 nan 0.000 0.443 391 D N 2.529 122.986 120.400 0.095 0.000 2.450 391 D HA -0.074 4.567 4.640 0.002 0.000 0.247 391 D C 0.991 177.369 176.300 0.129 0.000 1.162 391 D CA 0.069 54.118 54.000 0.083 0.000 0.879 391 D CB 0.443 41.256 40.800 0.020 0.000 1.163 391 D HN 0.436 nan 8.370 nan 0.000 0.472 392 F N 2.837 122.840 119.950 0.087 0.000 2.333 392 F HA 0.016 4.544 4.527 0.002 0.000 0.300 392 F C 1.602 177.542 175.800 0.232 0.000 1.083 392 F CA 0.604 58.691 58.000 0.145 0.000 1.395 392 F CB -0.335 38.724 39.000 0.099 0.000 1.056 392 F HN 0.251 nan 8.300 nan 0.000 0.529 393 K N 0.356 120.341 120.400 -0.692 0.000 2.515 393 K HA -0.052 4.269 4.320 0.002 0.000 0.196 393 K C 0.877 177.462 176.600 -0.024 0.000 1.038 393 K CA 0.846 56.859 56.287 -0.457 0.000 0.967 393 K CB -0.229 31.968 32.500 -0.505 0.000 0.780 393 K HN 0.368 nan 8.250 nan 0.000 0.483 394 N N -0.420 118.334 118.700 0.091 0.000 2.257 394 N HA 0.021 4.762 4.740 0.002 0.000 0.200 394 N C -0.329 175.365 175.510 0.306 0.000 1.163 394 N CA 0.093 53.274 53.050 0.217 0.000 0.891 394 N CB 0.858 39.466 38.487 0.201 0.000 1.067 394 N HN -0.165 nan 8.380 nan 0.000 0.497 395 V N 2.140 122.261 119.914 0.346 0.000 2.521 395 V HA 0.077 4.198 4.120 0.002 0.000 0.286 395 V C 0.316 176.684 176.094 0.457 0.000 1.034 395 V CA -0.211 62.347 62.300 0.429 0.000 1.045 395 V CB 0.535 32.663 31.823 0.510 0.000 0.974 395 V HN 0.177 nan 8.190 nan 0.000 0.480 396 C N 6.294 125.855 119.300 0.436 0.000 2.417 396 C HA 0.602 5.063 4.460 0.002 0.000 0.324 396 C C 0.019 175.280 174.990 0.451 0.000 1.240 396 C CA -0.807 58.471 59.018 0.433 0.000 1.632 396 C CB 1.038 29.003 27.740 0.375 0.000 2.241 396 C HN 0.785 nan 8.230 nan 0.000 0.499 397 L N 3.007 124.493 121.223 0.439 0.000 2.312 397 L HA 0.655 4.996 4.340 0.002 0.000 0.281 397 L C 0.163 177.277 176.870 0.407 0.000 1.070 397 L CA 0.837 55.917 54.840 0.400 0.000 0.805 397 L CB 1.292 43.549 42.059 0.330 0.000 1.174 397 L HN 0.719 nan 8.230 nan 0.000 0.434 398 S N 4.012 119.903 115.700 0.317 0.000 2.500 398 S HA 0.788 5.259 4.470 0.002 0.000 0.301 398 S C -0.955 173.678 174.600 0.055 0.000 1.092 398 S CA -0.540 57.789 58.200 0.215 0.000 1.030 398 S CB 0.918 64.322 63.200 0.340 0.000 1.031 398 S HN 0.458 nan 8.310 nan 0.000 0.483 399 I N 5.338 125.897 120.570 -0.019 0.000 2.404 399 I HA 0.599 4.770 4.170 0.002 0.000 0.293 399 I C -0.378 175.667 176.117 -0.120 0.000 0.992 399 I CA -0.657 60.553 61.300 -0.150 0.000 1.149 399 I CB 0.858 38.826 38.000 -0.053 0.000 1.315 399 I HN 0.691 nan 8.210 nan 0.000 0.446 400 I N 4.245 124.737 120.570 -0.130 0.000 2.499 400 I HA 0.711 4.882 4.170 0.002 0.000 0.288 400 I C 0.420 176.258 176.117 -0.465 0.000 1.048 400 I CA -0.433 60.727 61.300 -0.233 0.000 1.062 400 I CB 2.103 40.054 38.000 -0.081 0.000 1.238 400 I HN 0.721 nan 8.210 nan 0.000 0.426 401 G N 4.992 113.254 108.800 -0.897 0.000 2.481 401 G HA2 0.832 4.793 3.960 0.002 0.000 0.315 401 G HA3 0.832 4.793 3.960 0.002 0.000 0.315 401 G C -1.561 172.593 174.900 -1.244 0.000 1.231 401 G CA -0.395 43.783 45.100 -1.537 0.000 0.968 401 G HN 0.344 nan 8.290 nan 0.000 0.482 402 F N -0.208 119.437 119.950 -0.508 0.000 2.561 402 F HA 0.516 5.044 4.527 0.002 0.000 0.313 402 F C 0.142 175.864 175.800 -0.130 0.000 1.126 402 F CA -0.694 57.167 58.000 -0.231 0.000 0.918 402 F CB 2.728 41.663 39.000 -0.110 0.000 1.199 402 F HN 0.345 nan 8.300 nan 0.000 0.444 403 E N 1.179 121.418 120.200 0.064 0.000 2.343 403 E HA 0.809 5.160 4.350 0.002 0.000 0.270 403 E C -0.300 176.324 176.600 0.039 0.000 0.895 403 E CA -1.164 55.298 56.400 0.103 0.000 0.767 403 E CB 3.003 32.806 29.700 0.172 0.000 1.248 403 E HN 0.889 nan 8.360 nan 0.000 0.440 404 G N 1.392 110.238 108.800 0.076 0.000 2.357 404 G HA2 0.014 3.974 3.960 0.002 0.000 0.289 404 G HA3 0.014 3.974 3.960 0.002 0.000 0.289 404 G C -3.082 171.853 174.900 0.058 0.000 1.302 404 G CA -1.174 43.954 45.100 0.046 0.000 0.936 404 G HN 0.306 nan 8.290 nan 0.000 0.513 405 P HA 0.112 nan 4.420 nan 0.000 0.264 405 P C 0.946 178.267 177.300 0.036 0.000 1.183 405 P CA 0.255 63.380 63.100 0.042 0.000 0.763 405 P CB 0.841 32.560 31.700 0.032 0.000 0.807 406 K N 4.117 124.538 120.400 0.036 0.000 2.059 406 K HA -0.263 4.058 4.320 0.002 0.000 0.212 406 K C 1.360 177.973 176.600 0.022 0.000 1.050 406 K CA 1.919 58.223 56.287 0.028 0.000 0.927 406 K CB -0.108 32.408 32.500 0.026 0.000 0.714 406 K HN 0.284 nan 8.250 nan 0.000 0.447 407 K N 0.087 120.502 120.400 0.026 0.000 2.097 407 K HA -0.092 4.229 4.320 0.002 0.000 0.206 407 K C 2.080 178.723 176.600 0.072 0.000 1.049 407 K CA 1.386 57.692 56.287 0.032 0.000 0.933 407 K CB 0.007 32.516 32.500 0.015 0.000 0.717 407 K HN 0.018 nan 8.250 nan 0.000 0.442 408 V N 0.899 120.856 119.914 0.073 0.000 2.307 408 V HA -0.208 3.912 4.120 0.002 0.000 0.245 408 V C 2.263 178.448 176.094 0.152 0.000 1.045 408 V CA 1.402 63.786 62.300 0.141 0.000 1.024 408 V CB -0.288 31.560 31.823 0.043 0.000 0.651 408 V HN 0.069 nan 8.190 nan 0.000 0.449 409 V N 0.365 120.296 119.914 0.027 0.000 2.287 409 V HA -0.286 3.835 4.120 0.002 0.000 0.248 409 V C 2.317 178.315 176.094 -0.160 0.000 1.053 409 V CA 2.315 64.586 62.300 -0.048 0.000 1.027 409 V CB -0.745 31.074 31.823 -0.007 0.000 0.646 409 V HN 0.554 nan 8.190 nan 0.000 0.447 410 D N -0.560 119.789 120.400 -0.085 0.000 2.104 410 D HA -0.199 4.441 4.640 0.002 0.000 0.194 410 D C 1.857 178.075 176.300 -0.138 0.000 0.994 410 D CA 1.411 55.330 54.000 -0.136 0.000 0.830 410 D CB -0.385 40.384 40.800 -0.051 0.000 0.959 410 D HN 0.449 nan 8.370 nan 0.000 0.452 411 F N 1.139 121.014 119.950 -0.125 0.000 2.134 411 F HA -0.187 4.341 4.527 0.002 0.000 0.299 411 F C 2.412 178.084 175.800 -0.213 0.000 1.097 411 F CA 1.654 59.573 58.000 -0.134 0.000 1.264 411 F CB -0.241 38.718 39.000 -0.068 0.000 1.001 411 F HN 0.116 nan 8.300 nan 0.000 0.479 412 H N -0.639 118.262 119.070 -0.282 0.000 2.363 412 H HA -0.089 4.468 4.556 0.002 0.000 0.301 412 H C 2.494 177.413 175.328 -0.682 0.000 1.074 412 H CA 1.281 57.114 56.048 -0.359 0.000 1.354 412 H CB -0.249 29.485 29.762 -0.046 0.000 1.397 412 H HN 0.209 nan 8.280 nan 0.000 0.516 413 R N 0.905 120.789 120.500 -1.026 0.000 2.091 413 R HA -0.139 4.202 4.340 0.002 0.000 0.238 413 R C 2.518 178.199 176.300 -1.032 0.000 1.136 413 R CA 2.000 57.173 56.100 -1.545 0.000 0.959 413 R CB -0.393 28.995 30.300 -1.520 0.000 0.856 413 R HN 0.358 nan 8.270 nan 0.000 0.437 414 T N -1.623 112.502 114.554 -0.716 0.000 2.942 414 T HA -0.058 4.293 4.350 0.002 0.000 0.265 414 T C 2.009 176.480 174.700 -0.382 0.000 1.062 414 T CA 1.641 63.447 62.100 -0.491 0.000 1.139 414 T CB -0.136 68.528 68.868 -0.339 0.000 0.883 414 T HN 0.247 nan 8.240 nan 0.000 0.468 415 S N -0.004 115.390 115.700 -0.510 0.000 2.356 415 S HA -0.062 4.409 4.470 0.002 0.000 0.223 415 S C 2.058 176.514 174.600 -0.240 0.000 1.032 415 S CA 1.511 59.451 58.200 -0.434 0.000 1.005 415 S CB -0.684 62.119 63.200 -0.662 0.000 0.867 415 S HN 0.428 nan 8.310 nan 0.000 0.449 416 V N 1.407 121.215 119.914 -0.177 0.000 2.358 416 V HA -0.062 4.059 4.120 0.002 0.000 0.246 416 V C 2.221 178.350 176.094 0.057 0.000 1.047 416 V CA 1.584 63.878 62.300 -0.009 0.000 1.035 416 V CB -0.910 31.029 31.823 0.193 0.000 0.658 416 V HN 0.457 nan 8.190 nan 0.000 0.452 417 F N 1.101 120.920 119.950 -0.218 0.000 2.161 417 F HA -0.189 4.339 4.527 0.002 0.000 0.300 417 F C 2.276 177.954 175.800 -0.203 0.000 1.089 417 F CA 1.748 59.607 58.000 -0.235 0.000 1.282 417 F CB -0.932 37.952 39.000 -0.194 0.000 1.010 417 F HN 0.375 nan 8.300 nan 0.000 0.485 418 D N -0.090 120.318 120.400 0.013 0.000 2.149 418 D HA -0.128 4.513 4.640 0.002 0.000 0.201 418 D C 2.219 178.480 176.300 -0.064 0.000 0.972 418 D CA 0.934 54.910 54.000 -0.040 0.000 0.835 418 D CB -0.148 40.614 40.800 -0.064 0.000 0.966 418 D HN 0.255 nan 8.370 nan 0.000 0.476 419 I N 0.259 120.782 120.570 -0.078 0.000 2.286 419 I HA -0.234 3.937 4.170 0.002 0.000 0.248 419 I C 2.205 178.269 176.117 -0.089 0.000 1.115 419 I CA 0.706 61.958 61.300 -0.081 0.000 1.392 419 I CB -0.215 37.733 38.000 -0.087 0.000 1.065 419 I HN 0.174 nan 8.210 nan 0.000 0.418 420 L N -0.144 120.992 121.223 -0.145 0.000 2.083 420 L HA -0.206 4.135 4.340 0.002 0.000 0.209 420 L C 2.663 179.428 176.870 -0.176 0.000 1.083 420 L CA 1.119 55.821 54.840 -0.230 0.000 0.752 420 L CB -0.591 41.100 42.059 -0.614 0.000 0.899 420 L HN 0.178 nan 8.230 nan 0.000 0.433 421 S N -0.128 115.490 115.700 -0.136 0.000 2.370 421 S HA -0.203 4.268 4.470 0.002 0.000 0.226 421 S C 1.871 176.446 174.600 -0.042 0.000 1.033 421 S CA 1.366 59.519 58.200 -0.079 0.000 1.011 421 S CB -0.169 63.001 63.200 -0.051 0.000 0.852 421 S HN 0.373 nan 8.310 nan 0.000 0.457 422 K N 1.158 121.537 120.400 -0.034 0.000 2.439 422 K HA 0.121 4.442 4.320 0.002 0.000 0.197 422 K C 0.591 177.202 176.600 0.018 0.000 1.041 422 K CA 0.564 56.844 56.287 -0.011 0.000 0.970 422 K CB 0.047 32.534 32.500 -0.022 0.000 0.773 422 K HN 0.233 nan 8.250 nan 0.000 0.479 423 N N -0.122 118.598 118.700 0.033 0.000 2.291 423 N HA 0.139 4.880 4.740 0.002 0.000 0.244 423 N C -0.566 175.007 175.510 0.105 0.000 1.216 423 N CA 0.512 53.633 53.050 0.118 0.000 0.879 423 N CB 1.637 40.203 38.487 0.130 0.000 1.167 423 N HN 0.047 nan 8.380 nan 0.000 0.515 424 A N 0.123 122.926 122.820 -0.029 0.000 2.905 424 A HA -0.206 4.115 4.320 0.002 0.000 0.260 424 A C 0.677 178.154 177.584 -0.178 0.000 1.398 424 A CA 0.836 52.792 52.037 -0.134 0.000 0.840 424 A CB -2.060 16.709 19.000 -0.385 0.000 1.059 424 A HN 0.453 nan 8.150 nan 0.000 0.647 425 A N -0.806 121.859 122.820 -0.257 0.000 2.440 425 A HA 0.595 4.916 4.320 0.002 0.000 0.251 425 A C -0.246 177.209 177.584 -0.215 0.000 1.089 425 A CA 0.527 52.187 52.037 -0.629 0.000 0.779 425 A CB 0.056 18.550 19.000 -0.843 0.000 1.022 425 A HN 1.650 nan 8.150 nan 0.000 0.492 426 F N 2.391 122.123 119.950 -0.362 0.000 2.444 426 F HA 0.601 5.129 4.527 0.001 0.000 0.342 426 F C 0.602 176.256 175.800 -0.244 0.000 1.121 426 F CA -0.565 57.289 58.000 -0.244 0.000 0.997 426 F CB 1.329 40.098 39.000 -0.385 0.000 1.130 426 F HN 0.652 nan 8.300 nan 0.000 0.454 427 G N 6.280 114.496 108.800 -0.973 0.000 2.370 427 G HA2 0.359 4.320 3.960 0.002 0.000 0.272 427 G HA3 0.359 4.320 3.960 0.002 0.000 0.272 427 G C 0.147 174.420 174.900 -1.045 0.000 1.208 427 G CA -0.560 43.846 45.100 -1.156 0.000 0.856 427 G HN 0.855 nan 8.290 nan 0.000 0.500 428 L N 2.110 122.889 121.223 -0.741 0.000 2.616 428 L HA 0.299 4.640 4.340 0.002 0.000 0.229 428 L C 1.585 178.399 176.870 -0.093 0.000 1.110 428 L CA 0.596 55.282 54.840 -0.257 0.000 0.884 428 L CB -0.593 41.493 42.059 0.045 0.000 1.115 428 L HN 0.946 nan 8.230 nan 0.000 0.481 429 G N 0.557 109.240 108.800 -0.195 0.000 2.698 429 G HA2 -0.221 3.740 3.960 0.002 0.000 0.225 429 G HA3 -0.221 3.740 3.960 0.002 0.000 0.225 429 G C -0.229 174.813 174.900 0.237 0.000 1.345 429 G CA -0.264 44.866 45.100 0.050 0.000 0.871 429 G HN 0.337 nan 8.290 nan 0.000 0.540 430 S N -0.836 114.998 115.700 0.224 0.000 2.766 430 S HA 1.077 5.548 4.470 0.002 0.000 0.307 430 S C 0.103 174.845 174.600 0.237 0.000 1.121 430 S CA 0.544 58.822 58.200 0.130 0.000 0.980 430 S CB 2.008 65.090 63.200 -0.198 0.000 1.159 430 S HN 2.736 nan 8.310 nan 0.000 0.546 431 A N 0.413 123.354 122.820 0.203 0.000 2.590 431 A HA 0.738 5.059 4.320 0.002 0.000 0.296 431 A C -3.434 174.168 177.584 0.032 0.000 1.050 431 A CA -1.154 50.899 52.037 0.026 0.000 0.697 431 A CB 0.933 19.810 19.000 -0.205 0.000 1.277 431 A HN 0.636 nan 8.150 nan 0.000 0.411 432 P HA 0.616 nan 4.420 nan 0.000 0.304 432 P C 0.689 177.982 177.300 -0.011 0.000 1.360 432 P CA 0.995 64.091 63.100 -0.006 0.000 0.869 432 P CB 1.508 33.197 31.700 -0.019 0.000 0.988 433 G N 3.691 112.503 108.800 0.019 0.000 2.509 433 G HA2 -0.270 3.691 3.960 0.002 0.000 0.259 433 G HA3 -0.270 3.691 3.960 0.002 0.000 0.259 433 G C 0.348 175.197 174.900 -0.085 0.000 1.169 433 G CA -0.084 45.014 45.100 -0.003 0.000 0.953 433 G HN 0.525 nan 8.290 nan 0.000 0.563 434 K N 0.988 121.243 120.400 -0.242 0.000 2.387 434 K HA 0.181 4.502 4.320 0.002 0.000 0.203 434 K C 2.545 178.887 176.600 -0.430 0.000 1.030 434 K CA 0.964 56.898 56.287 -0.590 0.000 1.099 434 K CB 0.294 32.481 32.500 -0.520 0.000 0.863 434 K HN 0.672 nan 8.250 nan 0.000 0.529 435 T N -1.591 112.821 114.554 -0.236 0.000 2.759 435 T HA -0.203 4.148 4.350 0.002 0.000 0.269 435 T C 1.634 176.228 174.700 -0.177 0.000 1.042 435 T CA 0.692 62.671 62.100 -0.202 0.000 1.140 435 T CB -0.498 68.260 68.868 -0.183 0.000 0.864 435 T HN 0.342 nan 8.240 nan 0.000 0.455 436 W N 1.984 123.144 121.300 -0.233 0.000 2.308 436 W HA -0.058 4.604 4.660 0.002 0.000 0.301 436 W C 2.715 179.092 176.519 -0.236 0.000 1.220 436 W CA 0.826 58.057 57.345 -0.190 0.000 1.240 436 W CB -0.198 29.218 29.460 -0.073 0.000 1.142 436 W HN 0.396 nan 8.180 nan 0.000 0.521 437 A N -0.826 121.937 122.820 -0.095 0.000 2.307 437 A HA 0.086 4.407 4.320 0.002 0.000 0.218 437 A C 1.068 178.390 177.584 -0.438 0.000 1.228 437 A CA 0.430 52.327 52.037 -0.235 0.000 0.857 437 A CB -0.226 18.574 19.000 -0.333 0.000 0.897 437 A HN 0.371 nan 8.150 nan 0.000 0.495 438 E N -1.163 118.771 120.200 -0.444 0.000 2.660 438 E HA 0.092 4.443 4.350 0.002 0.000 0.216 438 E C 0.875 177.195 176.600 -0.467 0.000 0.986 438 E CA -0.226 55.778 56.400 -0.661 0.000 1.037 438 E CB 0.484 29.954 29.700 -0.383 0.000 1.041 438 E HN 0.180 nan 8.360 nan 0.000 0.480 439 K N 1.324 121.493 120.400 -0.384 0.000 2.217 439 K HA -0.056 4.265 4.320 0.002 0.000 0.202 439 K C 1.908 178.272 176.600 -0.393 0.000 1.051 439 K CA 0.652 56.707 56.287 -0.387 0.000 0.952 439 K CB 0.055 32.304 32.500 -0.417 0.000 0.736 439 K HN 0.126 nan 8.250 nan 0.000 0.453 440 R N -0.696 119.568 120.500 -0.393 0.000 2.193 440 R HA -0.152 4.189 4.340 0.002 0.000 0.229 440 R C 1.425 177.647 176.300 -0.130 0.000 1.110 440 R CA 1.421 57.330 56.100 -0.318 0.000 0.988 440 R CB -0.764 29.318 30.300 -0.363 0.000 0.871 440 R HN 0.347 nan 8.270 nan 0.000 0.458 441 Y N 1.318 121.573 120.300 -0.074 0.000 2.373 441 Y HA -0.090 4.461 4.550 0.002 0.000 0.293 441 Y C 1.425 177.414 175.900 0.148 0.000 1.129 441 Y CA 0.110 58.261 58.100 0.085 0.000 1.226 441 Y CB 0.093 38.665 38.460 0.186 0.000 1.000 441 Y HN 0.085 nan 8.280 nan 0.000 0.549 442 D N 0.109 120.608 120.400 0.165 0.000 2.347 442 D HA -0.051 4.590 4.640 0.002 0.000 0.215 442 D C 1.980 178.352 176.300 0.121 0.000 0.976 442 D CA 0.503 54.637 54.000 0.223 0.000 0.884 442 D CB -0.077 40.629 40.800 -0.156 0.000 0.915 442 D HN 0.335 nan 8.370 nan 0.000 0.526 443 L N 0.840 122.016 121.223 -0.078 0.000 2.046 443 L HA -0.127 4.214 4.340 0.002 0.000 0.208 443 L C -0.503 176.328 176.870 -0.064 0.000 1.077 443 L CA 1.300 56.092 54.840 -0.080 0.000 0.747 443 L CB -1.445 40.545 42.059 -0.116 0.000 0.896 443 L HN 0.059 nan 8.230 nan 0.000 0.432 444 P HA -0.169 nan 4.420 nan 0.000 0.222 444 P C 1.124 178.295 177.300 -0.214 0.000 1.147 444 P CA 1.265 64.079 63.100 -0.477 0.000 0.790 444 P CB -0.074 30.785 31.700 -1.401 0.000 0.780 445 Y N -0.564 119.778 120.300 0.071 0.000 2.274 445 Y HA -0.138 4.412 4.550 0.001 0.000 0.290 445 Y C 2.223 178.277 175.900 0.257 0.000 1.145 445 Y CA 0.782 59.029 58.100 0.246 0.000 1.203 445 Y CB -0.959 37.685 38.460 0.308 0.000 0.984 445 Y HN -0.069 nan 8.280 nan 0.000 0.533 446 I N -0.479 120.310 120.570 0.366 0.000 2.439 446 I HA -0.226 3.945 4.170 0.002 0.000 0.251 446 I C 2.581 178.873 176.117 0.293 0.000 1.139 446 I CA 0.951 62.456 61.300 0.341 0.000 1.438 446 I CB -0.370 37.828 38.000 0.330 0.000 1.085 446 I HN 0.115 nan 8.210 nan 0.000 0.427 447 R N 1.390 122.005 120.500 0.192 0.000 2.073 447 R HA -0.199 4.142 4.340 0.002 0.000 0.234 447 R C 1.815 178.222 176.300 0.178 0.000 1.134 447 R CA 2.040 58.232 56.100 0.153 0.000 0.952 447 R CB -0.153 30.188 30.300 0.068 0.000 0.850 447 R HN 0.270 nan 8.270 nan 0.000 0.433 448 D N 0.022 120.538 120.400 0.193 0.000 2.104 448 D HA -0.210 4.431 4.640 0.002 0.000 0.194 448 D C 1.598 178.028 176.300 0.216 0.000 0.994 448 D CA 1.281 55.386 54.000 0.175 0.000 0.830 448 D CB -0.446 40.472 40.800 0.196 0.000 0.959 448 D HN 0.227 nan 8.370 nan 0.000 0.452 449 F N 1.451 121.513 119.950 0.186 0.000 2.069 449 F HA -0.168 4.360 4.527 0.002 0.000 0.298 449 F C 2.242 178.203 175.800 0.269 0.000 1.113 449 F CA 1.210 59.351 58.000 0.236 0.000 1.214 449 F CB -0.252 38.869 39.000 0.202 0.000 0.978 449 F HN -0.119 nan 8.300 nan 0.000 0.474 450 L N 0.026 121.443 121.223 0.324 0.000 2.013 450 L HA -0.293 4.048 4.340 0.002 0.000 0.212 450 L C 2.521 179.450 176.870 0.098 0.000 1.073 450 L CA 1.551 56.504 54.840 0.189 0.000 0.753 450 L CB -1.048 41.130 42.059 0.197 0.000 0.890 450 L HN 0.273 nan 8.230 nan 0.000 0.432 451 L N -0.477 120.802 121.223 0.093 0.000 2.191 451 L HA -0.220 4.121 4.340 0.002 0.000 0.212 451 L C 1.756 178.593 176.870 -0.054 0.000 1.103 451 L CA 0.889 55.759 54.840 0.050 0.000 0.769 451 L CB -0.515 41.565 42.059 0.034 0.000 0.908 451 L HN 0.283 nan 8.230 nan 0.000 0.438 452 D N -1.350 118.961 120.400 -0.148 0.000 2.363 452 D HA -0.049 4.592 4.640 0.002 0.000 0.226 452 D C 0.443 176.325 176.300 -0.696 0.000 1.020 452 D CA 0.874 54.642 54.000 -0.387 0.000 0.892 452 D CB 0.066 40.580 40.800 -0.475 0.000 0.900 452 D HN 0.424 nan 8.370 nan 0.000 0.531 453 H N -0.758 118.181 119.070 -0.220 0.000 2.790 453 H HA 0.192 4.749 4.556 0.002 0.000 0.232 453 H C -0.171 175.101 175.328 -0.092 0.000 1.313 453 H CA -0.369 55.551 56.048 -0.213 0.000 1.011 453 H CB 0.114 29.654 29.762 -0.370 0.000 2.105 453 H HN -0.213 nan 8.280 nan 0.000 0.580 454 N N 0.525 119.233 118.700 0.014 0.000 2.776 454 N HA -0.176 4.565 4.740 0.002 0.000 0.250 454 N C -0.997 174.581 175.510 0.113 0.000 1.112 454 N CA 0.929 54.018 53.050 0.065 0.000 0.733 454 N CB -0.749 37.764 38.487 0.043 0.000 1.097 454 N HN 0.500 nan 8.380 nan 0.000 0.558 455 M N -0.240 119.437 119.600 0.128 0.000 2.658 455 M HA 0.668 5.149 4.480 0.002 0.000 0.295 455 M C -0.680 175.776 176.300 0.259 0.000 1.248 455 M CA -0.722 54.651 55.300 0.121 0.000 0.843 455 M CB 2.139 34.769 32.600 0.051 0.000 1.749 455 M HN 0.241 nan 8.290 nan 0.000 0.464 456 W N 0.325 121.726 121.300 0.168 0.000 3.062 456 W HA 0.876 5.536 4.660 0.001 0.000 0.336 456 W C -2.432 174.181 176.519 0.157 0.000 1.224 456 W CA -1.136 56.316 57.345 0.179 0.000 1.159 456 W CB 0.726 30.382 29.460 0.328 0.000 1.454 456 W HN 0.590 nan 8.180 nan 0.000 0.569 457 V N 1.588 121.800 119.914 0.497 0.000 2.969 457 V HA 0.511 4.632 4.120 0.002 0.000 0.304 457 V C -1.843 174.404 176.094 0.256 0.000 1.192 457 V CA -0.054 62.409 62.300 0.271 0.000 0.962 457 V CB 2.008 33.910 31.823 0.130 0.000 1.045 457 V HN 0.756 nan 8.190 nan 0.000 0.428 458 D N 2.134 122.504 120.400 -0.050 0.000 2.652 458 D HA 0.788 5.428 4.640 0.002 0.000 0.285 458 D C -1.225 174.639 176.300 -0.727 0.000 1.173 458 D CA 0.343 54.152 54.000 -0.318 0.000 0.981 458 D CB 2.564 43.226 40.800 -0.230 0.000 1.440 458 D HN 0.986 nan 8.370 nan 0.000 0.485 459 V N -2.172 117.474 119.914 -0.446 0.000 3.007 459 V HA 1.015 5.136 4.120 0.002 0.000 0.311 459 V C -1.440 174.640 176.094 -0.023 0.000 1.120 459 V CA -0.794 61.352 62.300 -0.256 0.000 0.980 459 V CB 1.377 33.088 31.823 -0.185 0.000 1.033 459 V HN 0.772 nan 8.190 nan 0.000 0.429 460 A N 3.024 125.885 122.820 0.068 0.000 2.381 460 A HA 0.843 5.164 4.320 0.002 0.000 0.299 460 A C -0.611 176.928 177.584 -0.074 0.000 1.049 460 A CA -0.303 51.784 52.037 0.083 0.000 0.715 460 A CB 1.425 20.572 19.000 0.245 0.000 1.222 460 A HN 1.356 nan 8.150 nan 0.000 0.428 461 E N 0.873 120.993 120.200 -0.132 0.000 2.195 461 E HA 0.762 5.113 4.350 0.002 0.000 0.271 461 E C -0.573 176.073 176.600 0.076 0.000 0.923 461 E CA -0.669 55.684 56.400 -0.079 0.000 0.790 461 E CB 2.091 31.757 29.700 -0.057 0.000 1.155 461 E HN 0.426 nan 8.360 nan 0.000 0.402 462 T N 1.080 115.705 114.554 0.118 0.000 2.923 462 T HA 0.388 4.739 4.350 0.002 0.000 0.311 462 T C -0.967 173.805 174.700 0.119 0.000 1.183 462 T CA -0.473 61.706 62.100 0.131 0.000 1.020 462 T CB 1.598 70.576 68.868 0.184 0.000 1.165 462 T HN 0.679 nan 8.240 nan 0.000 0.482 463 T N 0.498 115.106 114.554 0.089 0.000 2.907 463 T HA 0.766 5.117 4.350 0.002 0.000 0.284 463 T C -0.428 174.302 174.700 0.049 0.000 1.004 463 T CA -0.718 61.424 62.100 0.070 0.000 1.063 463 T CB 1.405 70.260 68.868 -0.022 0.000 0.992 463 T HN 0.765 nan 8.240 nan 0.000 0.483 464 V N 2.398 122.331 119.914 0.032 0.000 2.891 464 V HA 0.600 4.721 4.120 0.002 0.000 0.304 464 V C 0.011 176.077 176.094 -0.047 0.000 1.171 464 V CA -0.410 61.905 62.300 0.024 0.000 0.943 464 V CB 2.306 34.173 31.823 0.073 0.000 1.037 464 V HN 1.456 nan 8.190 nan 0.000 0.427 465 S N 5.140 120.821 115.700 -0.032 0.000 2.573 465 S HA 0.187 4.658 4.470 0.002 0.000 0.277 465 S C 0.803 175.367 174.600 -0.060 0.000 1.346 465 S CA 0.383 58.543 58.200 -0.066 0.000 1.034 465 S CB 0.250 63.456 63.200 0.010 0.000 0.879 465 S HN 0.741 nan 8.310 nan 0.000 0.528 466 Y N 1.366 121.683 120.300 0.028 0.000 2.315 466 Y HA -0.164 4.387 4.550 0.002 0.000 0.288 466 Y C 2.714 178.622 175.900 0.013 0.000 1.154 466 Y CA 1.184 59.284 58.100 -0.000 0.000 1.229 466 Y CB -0.670 37.775 38.460 -0.025 0.000 0.980 466 Y HN 0.867 nan 8.280 nan 0.000 0.540 467 A N 0.447 123.369 122.820 0.170 0.000 1.873 467 A HA -0.178 4.143 4.320 0.002 0.000 0.215 467 A C 1.842 179.503 177.584 0.127 0.000 1.186 467 A CA 1.856 53.968 52.037 0.124 0.000 0.616 467 A CB -0.455 18.603 19.000 0.096 0.000 0.823 467 A HN 0.382 nan 8.150 nan 0.000 0.442 468 N N -0.491 118.287 118.700 0.130 0.000 2.412 468 N HA 0.022 4.763 4.740 0.002 0.000 0.184 468 N C 1.353 176.933 175.510 0.117 0.000 1.101 468 N CA 0.449 53.598 53.050 0.165 0.000 0.881 468 N CB 0.019 38.633 38.487 0.211 0.000 0.969 468 N HN 0.421 nan 8.380 nan 0.000 0.459 469 L N 1.565 122.860 121.223 0.119 0.000 1.955 469 L HA -0.160 4.181 4.340 0.002 0.000 0.213 469 L C 1.900 178.895 176.870 0.208 0.000 1.072 469 L CA 1.948 56.869 54.840 0.135 0.000 0.755 469 L CB -0.847 41.283 42.059 0.119 0.000 0.888 469 L HN 0.053 nan 8.230 nan 0.000 0.432 470 Q N -1.151 118.785 119.800 0.226 0.000 2.170 470 Q HA -0.165 4.176 4.340 0.002 0.000 0.203 470 Q C 2.026 178.206 176.000 0.301 0.000 0.976 470 Q CA 2.032 58.043 55.803 0.346 0.000 0.858 470 Q CB -0.235 28.662 28.738 0.266 0.000 0.907 470 Q HN 0.818 nan 8.270 nan 0.000 0.433 471 T N -1.276 113.358 114.554 0.132 0.000 3.014 471 T HA -0.054 4.297 4.350 0.002 0.000 0.263 471 T C 1.714 176.231 174.700 -0.303 0.000 1.078 471 T CA 0.525 62.637 62.100 0.020 0.000 1.135 471 T CB -0.055 68.883 68.868 0.116 0.000 0.895 471 T HN 0.191 nan 8.240 nan 0.000 0.480 472 L N -0.211 120.741 121.223 -0.451 0.000 2.072 472 L HA 0.234 4.575 4.340 0.002 0.000 0.205 472 L C 2.223 179.044 176.870 -0.081 0.000 1.079 472 L CA 1.475 55.914 54.840 -0.667 0.000 0.752 472 L CB -1.225 40.604 42.059 -0.383 0.000 0.906 472 L HN 0.475 nan 8.230 nan 0.000 0.436 473 W N 1.309 122.588 121.300 -0.035 0.000 2.315 473 W HA -0.293 4.368 4.660 0.001 0.000 0.323 473 W C 2.729 179.238 176.519 -0.018 0.000 1.233 473 W CA 2.876 60.243 57.345 0.036 0.000 1.267 473 W CB -0.432 28.959 29.460 -0.115 0.000 1.160 473 W HN 0.206 nan 8.180 nan 0.000 0.474 474 K N -0.068 120.190 120.400 -0.236 0.000 2.063 474 K HA -0.261 4.060 4.320 0.002 0.000 0.208 474 K C 2.065 178.492 176.600 -0.287 0.000 1.048 474 K CA 2.038 58.059 56.287 -0.443 0.000 0.928 474 K CB -0.831 31.583 32.500 -0.145 0.000 0.713 474 K HN 0.215 nan 8.250 nan 0.000 0.442 475 D N -0.276 120.016 120.400 -0.181 0.000 2.149 475 D HA -0.102 4.539 4.640 0.002 0.000 0.201 475 D C 1.694 177.921 176.300 -0.122 0.000 0.972 475 D CA 1.083 55.020 54.000 -0.105 0.000 0.835 475 D CB 0.147 40.937 40.800 -0.017 0.000 0.966 475 D HN 0.313 nan 8.370 nan 0.000 0.476 476 A N 1.289 123.996 122.820 -0.189 0.000 1.877 476 A HA -0.188 4.133 4.320 0.002 0.000 0.216 476 A C 2.230 179.681 177.584 -0.221 0.000 1.186 476 A CA 1.498 53.366 52.037 -0.282 0.000 0.620 476 A CB -0.423 18.206 19.000 -0.620 0.000 0.822 476 A HN 0.167 nan 8.150 nan 0.000 0.443 477 K N -0.598 119.666 120.400 -0.228 0.000 2.009 477 K HA -0.205 4.116 4.320 0.002 0.000 0.210 477 K C 2.446 178.998 176.600 -0.080 0.000 1.049 477 K CA 1.913 58.088 56.287 -0.188 0.000 0.929 477 K CB -0.262 32.000 32.500 -0.397 0.000 0.714 477 K HN 0.604 nan 8.250 nan 0.000 0.440 478 Q N -0.111 119.613 119.800 -0.127 0.000 2.050 478 Q HA -0.141 4.200 4.340 0.002 0.000 0.202 478 Q C 2.192 178.188 176.000 -0.006 0.000 0.980 478 Q CA 2.016 57.780 55.803 -0.065 0.000 0.840 478 Q CB -0.215 28.473 28.738 -0.084 0.000 0.898 478 Q HN 0.357 nan 8.270 nan 0.000 0.424 479 T N 1.044 115.596 114.554 -0.004 0.000 2.684 479 T HA -0.201 4.150 4.350 0.002 0.000 0.267 479 T C 1.418 176.162 174.700 0.074 0.000 1.036 479 T CA 1.428 63.540 62.100 0.020 0.000 1.148 479 T CB -0.491 68.378 68.868 0.001 0.000 0.863 479 T HN 0.262 nan 8.240 nan 0.000 0.436 480 F N 1.931 121.860 119.950 -0.035 0.000 2.102 480 F HA -0.127 4.400 4.527 0.001 0.000 0.298 480 F C 2.229 178.155 175.800 0.209 0.000 1.105 480 F CA 0.868 58.904 58.000 0.061 0.000 1.239 480 F CB -0.505 38.467 39.000 -0.048 0.000 0.991 480 F HN -0.073 nan 8.300 nan 0.000 0.474 481 V N 0.518 120.505 119.914 0.122 0.000 2.358 481 V HA -0.276 3.845 4.120 0.002 0.000 0.246 481 V C 2.480 178.588 176.094 0.024 0.000 1.047 481 V CA 2.144 64.476 62.300 0.053 0.000 1.035 481 V CB -0.808 31.065 31.823 0.083 0.000 0.658 481 V HN 0.270 nan 8.190 nan 0.000 0.452 482 K N -0.211 120.201 120.400 0.020 0.000 2.097 482 K HA -0.263 4.058 4.320 0.002 0.000 0.206 482 K C 2.232 178.819 176.600 -0.022 0.000 1.049 482 K CA 1.908 58.196 56.287 0.002 0.000 0.933 482 K CB -0.255 32.248 32.500 0.004 0.000 0.717 482 K HN 0.626 nan 8.250 nan 0.000 0.442 483 H N -1.055 117.930 119.070 -0.142 0.000 2.518 483 H HA -0.078 4.479 4.556 0.002 0.000 0.289 483 H C 1.127 176.195 175.328 -0.432 0.000 1.051 483 H CA 1.639 57.521 56.048 -0.276 0.000 1.280 483 H CB 0.087 29.645 29.762 -0.339 0.000 1.380 483 H HN 0.159 nan 8.280 nan 0.000 0.566 484 F N -0.420 119.345 119.950 -0.308 0.000 2.453 484 F HA 0.179 4.707 4.527 0.002 0.000 0.284 484 F C 2.468 178.154 175.800 -0.190 0.000 1.065 484 F CA 0.299 58.120 58.000 -0.297 0.000 1.411 484 F CB -0.022 38.803 39.000 -0.291 0.000 1.131 484 F HN -0.013 nan 8.300 nan 0.000 0.582 485 K N 0.539 120.960 120.400 0.035 0.000 2.147 485 K HA -0.190 4.131 4.320 0.002 0.000 0.205 485 K C 1.220 177.799 176.600 -0.034 0.000 1.049 485 K CA 1.785 58.076 56.287 0.007 0.000 0.936 485 K CB -0.171 32.336 32.500 0.011 0.000 0.722 485 K HN 0.069 nan 8.250 nan 0.000 0.446 486 D N 0.553 120.908 120.400 -0.076 0.000 2.263 486 D HA -0.136 4.505 4.640 0.002 0.000 0.208 486 D C 1.358 177.594 176.300 -0.108 0.000 0.971 486 D CA 1.024 54.970 54.000 -0.090 0.000 0.867 486 D CB 0.199 40.935 40.800 -0.106 0.000 0.929 486 D HN 0.359 nan 8.370 nan 0.000 0.492 487 Q N -1.076 118.642 119.800 -0.137 0.000 2.282 487 Q HA 0.223 4.564 4.340 0.002 0.000 0.206 487 Q C 0.536 176.504 176.000 -0.053 0.000 0.878 487 Q CA 0.231 55.956 55.803 -0.130 0.000 0.944 487 Q CB 0.834 29.433 28.738 -0.231 0.000 1.100 487 Q HN 0.217 nan 8.270 nan 0.000 0.509 488 G N 1.680 110.464 108.800 -0.026 0.000 2.272 488 G HA2 -0.251 3.710 3.960 0.002 0.000 0.280 488 G HA3 -0.251 3.710 3.960 0.002 0.000 0.280 488 G C -0.226 174.691 174.900 0.029 0.000 1.067 488 G CA 0.238 45.339 45.100 0.002 0.000 0.902 488 G HN 0.322 nan 8.290 nan 0.000 0.500 489 I N 0.082 120.686 120.570 0.056 0.000 2.533 489 I HA 0.331 4.502 4.170 0.002 0.000 0.290 489 I C -2.277 173.885 176.117 0.076 0.000 1.056 489 I CA -2.686 58.672 61.300 0.095 0.000 1.057 489 I CB 2.604 40.719 38.000 0.192 0.000 1.240 489 I HN -0.138 nan 8.210 nan 0.000 0.423 490 P HA 0.318 nan 4.420 nan 0.000 0.269 490 P C -1.065 176.177 177.300 -0.096 0.000 1.209 490 P CA -0.137 62.959 63.100 -0.007 0.000 0.776 490 P CB 0.832 32.530 31.700 -0.003 0.000 0.876 491 A N 1.851 124.635 122.820 -0.061 0.000 2.604 491 A HA 0.675 4.996 4.320 0.002 0.000 0.295 491 A C -2.339 175.374 177.584 0.215 0.000 1.067 491 A CA -0.491 51.492 52.037 -0.091 0.000 0.683 491 A CB 0.970 19.716 19.000 -0.423 0.000 1.281 491 A HN 0.564 nan 8.150 nan 0.000 0.407 492 W N 1.379 122.749 121.300 0.117 0.000 3.138 492 W HA 0.761 5.423 4.660 0.002 0.000 0.331 492 W C -1.875 174.764 176.519 0.200 0.000 1.166 492 W CA -0.508 56.919 57.345 0.136 0.000 1.212 492 W CB 1.429 30.922 29.460 0.055 0.000 1.399 492 W HN 0.841 nan 8.180 nan 0.000 0.514 493 I N 6.951 127.280 120.570 -0.402 0.000 2.656 493 I HA 0.624 4.795 4.170 0.002 0.000 0.292 493 I C -0.776 174.872 176.117 -0.782 0.000 1.144 493 I CA -0.384 60.644 61.300 -0.454 0.000 1.038 493 I CB 0.911 38.753 38.000 -0.263 0.000 1.244 493 I HN 0.752 nan 8.210 nan 0.000 0.420 494 C N 4.881 123.819 119.300 -0.603 0.000 3.108 494 C HA 1.065 5.526 4.460 0.002 0.000 0.321 494 C C -0.303 174.695 174.990 0.013 0.000 1.357 494 C CA -0.054 58.761 59.018 -0.339 0.000 1.562 494 C CB 0.918 28.429 27.740 -0.381 0.000 2.003 494 C HN 1.114 nan 8.230 nan 0.000 0.460 495 A N 0.380 123.251 122.820 0.084 0.000 2.594 495 A HA 0.967 5.287 4.320 0.002 0.000 0.291 495 A C -1.015 176.647 177.584 0.130 0.000 1.105 495 A CA -0.355 51.673 52.037 -0.014 0.000 0.694 495 A CB 1.365 20.183 19.000 -0.303 0.000 1.291 495 A HN 1.656 nan 8.150 nan 0.000 0.410 496 H N -0.655 118.420 119.070 0.009 0.000 2.985 496 H HA 0.723 5.280 4.556 0.002 0.000 0.360 496 H C -1.806 173.470 175.328 -0.087 0.000 1.221 496 H CA -1.001 55.011 56.048 -0.058 0.000 1.121 496 H CB 1.266 30.918 29.762 -0.184 0.000 1.854 496 H HN 0.490 nan 8.280 nan 0.000 0.551 497 I N 2.039 122.591 120.570 -0.030 0.000 2.354 497 I HA 0.078 4.249 4.170 0.002 0.000 0.292 497 I C 0.861 176.925 176.117 -0.088 0.000 0.989 497 I CA -0.363 60.888 61.300 -0.083 0.000 1.188 497 I CB 1.990 39.915 38.000 -0.125 0.000 1.342 497 I HN 0.750 nan 8.210 nan 0.000 0.457 498 S N 3.862 119.533 115.700 -0.047 0.000 2.505 498 S HA 0.277 4.748 4.470 0.002 0.000 0.216 498 S C 0.453 174.843 174.600 -0.351 0.000 1.018 498 S CA 0.016 58.144 58.200 -0.121 0.000 0.911 498 S CB 0.229 63.460 63.200 0.051 0.000 0.818 498 S HN 0.572 nan 8.310 nan 0.000 0.497 499 H N 1.572 120.572 119.070 -0.117 0.000 2.974 499 H HA 0.520 5.077 4.556 0.002 0.000 0.366 499 H C -0.959 174.084 175.328 -0.475 0.000 1.155 499 H CA -0.192 55.678 56.048 -0.297 0.000 1.186 499 H CB 2.020 31.577 29.762 -0.342 0.000 1.799 499 H HN 0.378 nan 8.280 nan 0.000 0.541 500 T N 0.424 114.730 114.554 -0.414 0.000 2.863 500 T HA 0.704 5.055 4.350 0.002 0.000 0.285 500 T C -0.710 173.629 174.700 -0.602 0.000 1.009 500 T CA -0.635 61.214 62.100 -0.419 0.000 0.989 500 T CB 1.551 70.337 68.868 -0.136 0.000 1.004 500 T HN 0.368 nan 8.240 nan 0.000 0.455 501 Y N -0.105 120.170 120.300 -0.042 0.000 2.686 501 Y HA 0.462 5.013 4.550 0.002 0.000 0.330 501 Y C 2.238 178.144 175.900 0.009 0.000 1.082 501 Y CA -1.254 56.827 58.100 -0.033 0.000 1.158 501 Y CB 0.620 39.036 38.460 -0.072 0.000 1.333 501 Y HN 0.636 nan 8.280 nan 0.000 0.519 502 T N 0.132 114.808 114.554 0.204 0.000 2.665 502 T HA -0.223 4.128 4.350 0.002 0.000 0.268 502 T C 1.058 175.884 174.700 0.210 0.000 1.035 502 T CA 2.263 64.459 62.100 0.159 0.000 1.151 502 T CB -0.310 68.621 68.868 0.104 0.000 0.862 502 T HN 0.498 nan 8.240 nan 0.000 0.438 503 N N 0.756 119.532 118.700 0.127 0.000 2.351 503 N HA 0.338 5.079 4.740 0.002 0.000 0.254 503 N C -0.149 175.243 175.510 -0.196 0.000 1.241 503 N CA 0.016 53.132 53.050 0.111 0.000 0.883 503 N CB 0.568 39.102 38.487 0.077 0.000 1.202 503 N HN 0.446 nan 8.380 nan 0.000 0.512 504 G N -1.125 107.356 108.800 -0.532 0.000 2.490 504 G HA2 0.488 4.449 3.960 0.002 0.000 0.308 504 G HA3 0.488 4.449 3.960 0.002 0.000 0.308 504 G C -1.718 172.882 174.900 -0.501 0.000 1.286 504 G CA -0.011 44.691 45.100 -0.664 0.000 0.825 504 G HN 0.473 nan 8.290 nan 0.000 0.479 505 V N -3.601 116.198 119.914 -0.191 0.000 3.206 505 V HA 0.768 4.889 4.120 0.002 0.000 0.305 505 V C -0.543 175.633 176.094 0.137 0.000 1.257 505 V CA -0.964 61.287 62.300 -0.080 0.000 1.057 505 V CB 1.224 32.959 31.823 -0.147 0.000 1.075 505 V HN 1.681 nan 8.190 nan 0.000 0.443 506 C N 3.459 122.845 119.300 0.144 0.000 2.255 506 C HA 0.809 5.270 4.460 0.002 0.000 0.326 506 C C -0.347 174.691 174.990 0.079 0.000 1.258 506 C CA -0.331 58.804 59.018 0.195 0.000 1.676 506 C CB -0.550 27.375 27.740 0.308 0.000 2.314 506 C HN 1.009 nan 8.230 nan 0.000 0.509 507 L N 7.059 128.308 121.223 0.043 0.000 2.296 507 L HA 0.531 4.872 4.340 0.002 0.000 0.286 507 L C -1.093 175.712 176.870 -0.108 0.000 1.023 507 L CA -0.240 54.550 54.840 -0.083 0.000 0.812 507 L CB 1.083 43.078 42.059 -0.107 0.000 1.223 507 L HN 0.757 nan 8.230 nan 0.000 0.421 508 Y N 4.969 125.010 120.300 -0.433 0.000 2.334 508 Y HA 0.556 5.107 4.550 0.001 0.000 0.336 508 Y C -1.144 174.520 175.900 -0.394 0.000 0.960 508 Y CA -0.518 57.344 58.100 -0.396 0.000 1.164 508 Y CB 0.946 38.974 38.460 -0.720 0.000 1.155 508 Y HN 0.525 nan 8.280 nan 0.000 0.478 509 F N 6.257 126.163 119.950 -0.073 0.000 2.399 509 F HA 0.570 5.098 4.527 0.001 0.000 0.334 509 F C -0.374 175.479 175.800 0.089 0.000 1.097 509 F CA -0.636 57.398 58.000 0.056 0.000 1.076 509 F CB 1.123 40.171 39.000 0.080 0.000 1.162 509 F HN 0.228 nan 8.300 nan 0.000 0.495 510 I N 4.383 125.151 120.570 0.330 0.000 2.439 510 I HA 0.340 4.511 4.170 0.002 0.000 0.285 510 I C -1.220 174.995 176.117 0.164 0.000 1.021 510 I CA -0.670 60.754 61.300 0.206 0.000 1.091 510 I CB 1.158 39.361 38.000 0.339 0.000 1.242 510 I HN 0.375 nan 8.210 nan 0.000 0.439 511 F N 4.663 124.629 119.950 0.027 0.000 2.540 511 F HA 0.976 5.504 4.527 0.002 0.000 0.317 511 F C -0.457 175.320 175.800 -0.039 0.000 1.104 511 F CA -0.972 56.906 58.000 -0.204 0.000 0.913 511 F CB 1.420 39.913 39.000 -0.845 0.000 1.170 511 F HN 0.383 nan 8.300 nan 0.000 0.450 512 A N 1.920 124.784 122.820 0.074 0.000 2.475 512 A HA 0.881 5.202 4.320 0.002 0.000 0.301 512 A C -0.942 176.325 177.584 -0.529 0.000 1.059 512 A CA -0.413 51.447 52.037 -0.296 0.000 0.710 512 A CB 1.863 20.873 19.000 0.017 0.000 1.288 512 A HN 1.080 nan 8.150 nan 0.000 0.408 513 S N 0.011 115.035 115.700 -1.127 0.000 2.790 513 S HA 0.550 5.021 4.470 0.002 0.000 0.292 513 S C -1.330 172.905 174.600 -0.608 0.000 1.197 513 S CA -0.611 57.081 58.200 -0.847 0.000 0.851 513 S CB 1.081 63.672 63.200 -1.016 0.000 1.217 513 S HN 0.665 nan 8.310 nan 0.000 0.526 514 K N 1.413 121.673 120.400 -0.233 0.000 2.118 514 K HA 0.368 4.689 4.320 0.002 0.000 0.267 514 K C -0.379 176.363 176.600 0.238 0.000 0.991 514 K CA -0.446 55.843 56.287 0.003 0.000 0.916 514 K CB 0.934 33.461 32.500 0.044 0.000 1.041 514 K HN 0.543 nan 8.250 nan 0.000 0.455 515 Q N 1.861 121.852 119.800 0.317 0.000 2.394 515 Q HA 0.014 4.355 4.340 0.002 0.000 0.248 515 Q C 0.293 176.414 176.000 0.202 0.000 0.992 515 Q CA -0.038 55.987 55.803 0.370 0.000 0.888 515 Q CB 0.660 29.594 28.738 0.327 0.000 1.257 515 Q HN 0.606 nan 8.270 nan 0.000 0.462 525 I N 0.582 121.188 120.570 0.060 0.000 2.546 525 I HA 0.065 4.236 4.170 0.002 0.000 0.255 525 I C 1.544 177.690 176.117 0.048 0.000 1.163 525 I CA 1.605 62.943 61.300 0.064 0.000 1.457 525 I CB -0.342 37.691 38.000 0.056 0.000 1.092 525 I HN 0.165 nan 8.210 nan 0.000 0.434 526 E N 1.440 121.668 120.200 0.046 0.000 2.072 526 E HA 0.054 4.405 4.350 0.002 0.000 0.190 526 E C 2.330 178.977 176.600 0.078 0.000 0.982 526 E CA 1.428 57.857 56.400 0.049 0.000 0.803 526 E CB -0.225 29.514 29.700 0.065 0.000 0.755 526 E HN 0.634 nan 8.360 nan 0.000 0.453 527 A N 0.370 123.338 122.820 0.247 0.000 1.984 527 A HA -0.009 4.312 4.320 0.002 0.000 0.214 527 A C 1.950 179.661 177.584 0.212 0.000 1.173 527 A CA 1.040 53.317 52.037 0.399 0.000 0.673 527 A CB -0.160 19.450 19.000 1.016 0.000 0.830 527 A HN 0.067 nan 8.150 nan 0.000 0.453 528 K N 0.506 121.047 120.400 0.234 0.000 2.057 528 K HA -0.110 4.211 4.320 0.002 0.000 0.207 528 K C 1.962 178.592 176.600 0.050 0.000 1.049 528 K CA 1.701 58.097 56.287 0.183 0.000 0.931 528 K CB -0.148 32.502 32.500 0.251 0.000 0.714 528 K HN 0.313 nan 8.250 nan 0.000 0.440 529 K N 0.638 121.058 120.400 0.032 0.000 2.032 529 K HA -0.171 4.150 4.320 0.002 0.000 0.209 529 K C 2.204 178.773 176.600 -0.052 0.000 1.048 529 K CA 1.633 57.910 56.287 -0.016 0.000 0.927 529 K CB -0.389 32.096 32.500 -0.026 0.000 0.712 529 K HN 0.285 nan 8.250 nan 0.000 0.441 530 L N 0.734 121.910 121.223 -0.079 0.000 2.043 530 L HA -0.246 4.095 4.340 0.002 0.000 0.212 530 L C 2.333 179.139 176.870 -0.107 0.000 1.075 530 L CA 1.345 56.113 54.840 -0.120 0.000 0.752 530 L CB -0.122 41.825 42.059 -0.186 0.000 0.891 530 L HN 0.182 nan 8.230 nan 0.000 0.432 531 M N -0.892 118.617 119.600 -0.152 0.000 2.123 531 M HA -0.142 4.339 4.480 0.002 0.000 0.263 531 M C 2.356 178.583 176.300 -0.121 0.000 1.069 531 M CA 1.951 57.102 55.300 -0.249 0.000 1.133 531 M CB -1.480 30.836 32.600 -0.475 0.000 1.356 531 M HN 0.237 nan 8.290 nan 0.000 0.415 532 T N 1.039 115.560 114.554 -0.054 0.000 2.759 532 T HA -0.158 4.193 4.350 0.002 0.000 0.269 532 T C 1.300 176.026 174.700 0.043 0.000 1.042 532 T CA 1.626 63.730 62.100 0.007 0.000 1.140 532 T CB -0.203 68.667 68.868 0.002 0.000 0.864 532 T HN 0.273 nan 8.240 nan 0.000 0.455 533 D N 0.735 121.146 120.400 0.018 0.000 2.103 533 D HA 0.045 4.686 4.640 0.002 0.000 0.199 533 D C 2.034 178.417 176.300 0.138 0.000 0.978 533 D CA 0.760 54.802 54.000 0.071 0.000 0.829 533 D CB -0.336 40.471 40.800 0.011 0.000 0.981 533 D HN 0.385 nan 8.370 nan 0.000 0.464 534 I N 0.525 121.139 120.570 0.073 0.000 2.493 534 I HA -0.167 4.004 4.170 0.002 0.000 0.254 534 I C 2.215 178.460 176.117 0.213 0.000 1.160 534 I CA 0.523 61.898 61.300 0.125 0.000 1.445 534 I CB -0.092 37.942 38.000 0.057 0.000 1.086 534 I HN -0.040 nan 8.210 nan 0.000 0.433 535 I N 0.208 120.865 120.570 0.145 0.000 2.163 535 I HA -0.300 3.871 4.170 0.002 0.000 0.240 535 I C 2.504 178.752 176.117 0.219 0.000 1.081 535 I CA 1.519 62.929 61.300 0.183 0.000 1.353 535 I CB -0.379 37.705 38.000 0.140 0.000 1.054 535 I HN 0.124 nan 8.210 nan 0.000 0.407 536 F N 2.127 122.114 119.950 0.060 0.000 2.147 536 F HA -0.341 4.187 4.527 0.002 0.000 0.301 536 F C 2.542 178.356 175.800 0.024 0.000 1.084 536 F CA 1.987 60.009 58.000 0.037 0.000 1.268 536 F CB -0.142 38.866 39.000 0.013 0.000 1.009 536 F HN -0.092 nan 8.300 nan 0.000 0.486 537 K N -0.280 120.137 120.400 0.028 0.000 1.991 537 K HA -0.253 4.068 4.320 0.002 0.000 0.212 537 K C 1.492 177.947 176.600 -0.242 0.000 1.049 537 K CA 2.040 58.234 56.287 -0.154 0.000 0.932 537 K CB -0.711 31.722 32.500 -0.112 0.000 0.717 537 K HN 0.364 nan 8.250 nan 0.000 0.441 538 Y N 0.312 120.584 120.300 -0.047 0.000 2.488 538 Y HA 0.145 4.696 4.550 0.002 0.000 0.319 538 Y C 1.133 177.008 175.900 -0.041 0.000 1.212 538 Y CA 0.648 58.734 58.100 -0.024 0.000 1.273 538 Y CB 0.229 38.709 38.460 0.033 0.000 1.074 538 Y HN 0.508 nan 8.280 nan 0.000 0.503 539 G N -0.202 108.589 108.800 -0.014 0.000 2.147 539 G HA2 -0.252 3.709 3.960 0.002 0.000 0.244 539 G HA3 -0.252 3.709 3.960 0.002 0.000 0.244 539 G C 0.705 175.618 174.900 0.022 0.000 1.005 539 G CA -0.070 45.003 45.100 -0.046 0.000 0.713 539 G HN 0.748 nan 8.290 nan 0.000 0.515 540 G N 0.247 109.095 108.800 0.081 0.000 2.544 540 G HA2 0.608 4.569 3.960 0.002 0.000 0.242 540 G HA3 0.608 4.569 3.960 0.002 0.000 0.242 540 G C 0.840 175.795 174.900 0.092 0.000 1.247 540 G CA 0.954 46.117 45.100 0.104 0.000 0.840 540 G HN 1.609 nan 8.290 nan 0.000 0.578 563 G N -1.100 107.672 108.800 -0.046 0.000 2.985 563 G HA2 -0.077 3.884 3.960 0.002 0.000 0.209 563 G HA3 -0.077 3.884 3.960 0.002 0.000 0.209 563 G C 0.824 175.643 174.900 -0.135 0.000 1.165 563 G CA -0.151 44.873 45.100 -0.127 0.000 0.776 563 G HN 0.335 nan 8.290 nan 0.000 0.541 564 W N 0.258 121.587 121.300 0.050 0.000 2.467 564 W HA 0.208 4.869 4.660 0.002 0.000 0.275 564 W C 2.191 178.770 176.519 0.100 0.000 1.239 564 W CA -0.491 56.895 57.345 0.069 0.000 1.266 564 W CB -0.012 29.482 29.460 0.057 0.000 1.112 564 W HN 0.092 nan 8.180 nan 0.000 0.576 565 I N 1.013 121.746 120.570 0.272 0.000 2.194 565 I HA -0.412 3.759 4.170 0.002 0.000 0.246 565 I C 1.949 178.199 176.117 0.221 0.000 1.093 565 I CA 1.410 62.838 61.300 0.213 0.000 1.355 565 I CB -0.371 37.708 38.000 0.131 0.000 1.046 565 I HN 0.053 nan 8.210 nan 0.000 0.413 566 N N 0.043 118.829 118.700 0.144 0.000 2.331 566 N HA -0.094 4.647 4.740 0.002 0.000 0.180 566 N C 1.800 177.381 175.510 0.118 0.000 1.019 566 N CA 0.926 54.039 53.050 0.105 0.000 0.881 566 N CB -0.188 38.323 38.487 0.040 0.000 0.972 566 N HN 0.205 nan 8.380 nan 0.000 0.435 567 V N 0.697 120.711 119.914 0.167 0.000 2.270 567 V HA -0.242 3.879 4.120 0.002 0.000 0.245 567 V C 2.042 178.272 176.094 0.226 0.000 1.043 567 V CA 1.396 63.823 62.300 0.212 0.000 1.014 567 V CB -0.755 31.284 31.823 0.361 0.000 0.645 567 V HN 0.244 nan 8.190 nan 0.000 0.447 568 Y N 1.346 121.752 120.300 0.176 0.000 2.097 568 Y HA -0.310 4.241 4.550 0.002 0.000 0.282 568 Y C 2.763 178.722 175.900 0.098 0.000 1.152 568 Y CA 2.048 60.229 58.100 0.135 0.000 1.136 568 Y CB -0.231 38.305 38.460 0.126 0.000 0.975 568 Y HN 0.084 nan 8.280 nan 0.000 0.498 569 R N -0.163 120.430 120.500 0.155 0.000 2.117 569 R HA -0.213 4.128 4.340 0.002 0.000 0.243 569 R C 2.706 178.982 176.300 -0.041 0.000 1.143 569 R CA 1.849 57.973 56.100 0.040 0.000 0.968 569 R CB -0.621 29.742 30.300 0.105 0.000 0.863 569 R HN 0.510 nan 8.270 nan 0.000 0.444 570 S N 0.593 116.288 115.700 -0.009 0.000 2.387 570 S HA -0.045 4.426 4.470 0.002 0.000 0.226 570 S C 2.024 176.593 174.600 -0.052 0.000 1.026 570 S CA 0.601 58.792 58.200 -0.016 0.000 0.972 570 S CB -0.248 62.961 63.200 0.016 0.000 0.814 570 S HN 0.221 nan 8.310 nan 0.000 0.477 571 L N 1.049 122.224 121.223 -0.080 0.000 1.989 571 L HA -0.115 4.226 4.340 0.002 0.000 0.211 571 L C 2.899 179.665 176.870 -0.174 0.000 1.071 571 L CA 1.936 56.712 54.840 -0.106 0.000 0.749 571 L CB -0.570 41.425 42.059 -0.106 0.000 0.890 571 L HN 0.340 nan 8.230 nan 0.000 0.431 572 K N 0.522 120.725 120.400 -0.328 0.000 2.097 572 K HA -0.179 4.142 4.320 0.002 0.000 0.206 572 K C 1.886 178.412 176.600 -0.123 0.000 1.049 572 K CA 1.510 57.620 56.287 -0.293 0.000 0.933 572 K CB -0.077 32.144 32.500 -0.464 0.000 0.717 572 K HN 0.289 nan 8.250 nan 0.000 0.442 573 E N -0.871 119.275 120.200 -0.089 0.000 2.152 573 E HA -0.100 4.251 4.350 0.002 0.000 0.192 573 E C 1.667 178.251 176.600 -0.026 0.000 0.983 573 E CA 1.501 57.880 56.400 -0.034 0.000 0.818 573 E CB 0.076 29.765 29.700 -0.018 0.000 0.758 573 E HN 0.360 nan 8.360 nan 0.000 0.467 574 T N 0.980 115.511 114.554 -0.038 0.000 2.809 574 T HA -0.026 4.325 4.350 0.002 0.000 0.260 574 T C 1.961 176.637 174.700 -0.039 0.000 1.039 574 T CA 0.662 62.743 62.100 -0.032 0.000 1.141 574 T CB -0.035 68.815 68.868 -0.030 0.000 0.869 574 T HN 0.080 nan 8.240 nan 0.000 0.437 575 I N 0.612 121.152 120.570 -0.050 0.000 2.353 575 I HA -0.028 4.143 4.170 0.002 0.000 0.248 575 I C 0.862 176.953 176.117 -0.044 0.000 1.119 575 I CA 0.983 62.253 61.300 -0.049 0.000 1.417 575 I CB 0.146 38.120 38.000 -0.043 0.000 1.078 575 I HN 0.132 nan 8.210 nan 0.000 0.421 576 D N -0.263 120.123 120.400 -0.024 0.000 2.656 576 D HA 0.162 4.802 4.640 0.002 0.000 0.303 576 D C -1.824 174.502 176.300 0.043 0.000 1.199 576 D CA -1.948 52.060 54.000 0.014 0.000 0.797 576 D CB 0.681 41.492 40.800 0.018 0.000 1.170 576 D HN -0.116 nan 8.370 nan 0.000 0.509 577 P HA -0.151 nan 4.420 nan 0.000 0.216 577 P C 0.835 178.179 177.300 0.073 0.000 1.153 577 P CA 1.212 64.355 63.100 0.072 0.000 0.858 577 P CB 0.269 32.034 31.700 0.108 0.000 0.789 578 K N -1.366 119.099 120.400 0.109 0.000 2.444 578 K HA -0.018 4.303 4.320 0.002 0.000 0.193 578 K C 0.076 176.700 176.600 0.041 0.000 1.024 578 K CA 0.343 56.655 56.287 0.042 0.000 1.077 578 K CB -0.439 32.042 32.500 -0.031 0.000 0.833 578 K HN 0.006 nan 8.250 nan 0.000 0.517 579 D N 1.028 121.461 120.400 0.056 0.000 2.699 579 D HA -0.165 4.476 4.640 0.002 0.000 0.239 579 D C 0.475 176.804 176.300 0.048 0.000 1.136 579 D CA 0.485 54.514 54.000 0.048 0.000 0.668 579 D CB -1.212 39.612 40.800 0.040 0.000 1.060 579 D HN 0.527 nan 8.370 nan 0.000 0.429 580 I N -3.678 116.928 120.570 0.060 0.000 3.427 580 I HA 0.189 4.360 4.170 0.002 0.000 0.288 580 I C 0.737 176.885 176.117 0.053 0.000 1.249 580 I CA -0.269 61.062 61.300 0.053 0.000 1.421 580 I CB 0.103 38.141 38.000 0.063 0.000 1.086 580 I HN 0.123 nan 8.210 nan 0.000 0.448 581 C N 3.889 123.224 119.300 0.059 0.000 2.345 581 C HA 0.257 4.718 4.460 0.002 0.000 0.349 581 C C 0.915 175.942 174.990 0.062 0.000 1.130 581 C CA -0.353 58.700 59.018 0.058 0.000 1.574 581 C CB -1.971 25.804 27.740 0.059 0.000 2.108 581 C HN 0.693 nan 8.230 nan 0.000 0.516 582 N N 3.072 121.802 118.700 0.051 0.000 2.686 582 N HA -0.135 4.606 4.740 0.002 0.000 0.261 582 N C -2.280 173.264 175.510 0.057 0.000 1.001 582 N CA 0.247 53.325 53.050 0.048 0.000 0.764 582 N CB -0.331 38.187 38.487 0.052 0.000 0.898 582 N HN 0.475 nan 8.380 nan 0.000 0.544 583 P HA 0.049 nan 4.420 nan 0.000 0.265 583 P C 0.048 177.378 177.300 0.049 0.000 1.193 583 P CA 0.470 63.603 63.100 0.055 0.000 0.765 583 P CB 0.651 32.374 31.700 0.039 0.000 0.823 584 R N 0.000 120.537 120.500 0.061 0.000 2.786 584 R HA 0.000 4.341 4.340 0.002 0.000 0.208 584 R CA 0.000 56.128 56.100 0.047 0.000 0.921 584 R CB 0.000 30.328 30.300 0.047 0.000 0.687 584 R HN 0.000 nan 8.270 nan 0.000 0.535