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 3mt1_1_B DATA FIRST_RESID 2 DATA SEQUENCE IETPYYLIDK AKLTRNXERI AHVREKSGAK ALLALKCFAT WSVFDLXRDY DATA SEQUENCE XDGTTSSSLF EVRLGRERFG KETHAYSVAY GDNEIDEVVS HADKIIFNSI DATA SEQUENCE SQLERFADKA AGIARGLRLN PQXXXXXXXX XXXXXXXXRL GEWDVPKVER DATA SEQUENCE VXDRINGFXI HNNCENKDFG LFDRXLGEIE ERFGALIARV DWVSLGGGIH DATA SEQUENCE FTGDDYPVDA FSARLRAFSD RYGVQIYLEP GEASITKSTT LEVTVLDTLY DATA SEQUENCE NXKNLAIVDS SIEAHXLDLL IYRETAKVLP NEGSHSYXIC GKSCLAGDVF DATA SEQUENCE GEFRFAEELK VGDRISFQDA AGYTXVKKNW FNGVKXPAIA IRELDGSVRT DATA SEQUENCE VREFTYADYE QSLS 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.077 176.117 -0.066 0.000 1.063 2 I CA 0.000 61.188 61.300 -0.187 0.000 1.566 2 I CB 0.000 37.717 38.000 -0.473 0.000 1.214 3 E N 3.169 123.375 120.200 0.011 0.000 2.212 3 E HA 0.698 5.048 4.350 0.001 0.000 0.270 3 E C 0.060 176.809 176.600 0.248 0.000 0.956 3 E CA -0.209 56.256 56.400 0.107 0.000 0.825 3 E CB 2.152 31.889 29.700 0.061 0.000 1.167 3 E HN 1.001 nan 8.360 nan 0.000 0.400 4 T N -0.738 113.922 114.554 0.177 0.000 2.868 4 T HA 0.331 4.682 4.350 0.001 0.000 0.292 4 T C -2.207 172.518 174.700 0.042 0.000 1.028 4 T CA -1.575 60.572 62.100 0.078 0.000 1.059 4 T CB 0.858 69.674 68.868 -0.088 0.000 0.991 4 T HN 0.206 nan 8.240 nan 0.000 0.531 5 P HA 0.377 nan 4.420 nan 0.000 0.281 5 P C -1.474 175.774 177.300 -0.087 0.000 1.249 5 P CA -0.495 62.504 63.100 -0.168 0.000 0.810 5 P CB 0.347 31.909 31.700 -0.229 0.000 1.008 6 Y N -1.780 118.403 120.300 -0.195 0.000 2.581 6 Y HA 0.571 5.122 4.550 0.001 0.000 0.337 6 Y C -1.335 174.452 175.900 -0.187 0.000 1.108 6 Y CA -1.630 56.365 58.100 -0.175 0.000 1.033 6 Y CB 0.570 38.992 38.460 -0.062 0.000 1.318 6 Y HN 0.180 nan 8.280 nan 0.000 0.459 7 Y N 2.666 123.063 120.300 0.161 0.000 2.336 7 Y HA 0.488 5.039 4.550 0.001 0.000 0.335 7 Y C -0.426 175.589 175.900 0.191 0.000 1.046 7 Y CA -0.648 57.523 58.100 0.118 0.000 1.198 7 Y CB 1.399 39.921 38.460 0.103 0.000 1.182 7 Y HN 0.571 nan 8.280 nan 0.000 0.502 8 L N 5.887 127.289 121.223 0.299 0.000 2.294 8 L HA 0.520 4.860 4.340 0.001 0.000 0.283 8 L C -0.971 175.999 176.870 0.166 0.000 1.015 8 L CA -0.688 54.303 54.840 0.251 0.000 0.831 8 L CB 0.361 42.571 42.059 0.251 0.000 1.217 8 L HN 0.515 nan 8.230 nan 0.000 0.420 9 I N 4.786 125.438 120.570 0.138 0.000 2.312 9 I HA 0.174 4.345 4.170 0.001 0.000 0.291 9 I C 0.216 176.368 176.117 0.058 0.000 1.031 9 I CA -0.173 61.188 61.300 0.102 0.000 1.293 9 I CB 0.811 38.883 38.000 0.119 0.000 1.403 9 I HN 0.552 nan 8.210 nan 0.000 0.484 10 D N 7.547 127.969 120.400 0.036 0.000 2.352 10 D HA -0.006 4.635 4.640 0.001 0.000 0.245 10 D C 1.032 177.330 176.300 -0.004 0.000 1.224 10 D CA 0.051 54.060 54.000 0.014 0.000 0.879 10 D CB 0.944 41.747 40.800 0.005 0.000 1.057 10 D HN 0.521 nan 8.370 nan 0.000 0.491 11 K N 3.064 123.464 120.400 -0.000 0.000 2.044 11 K HA -0.232 4.089 4.320 0.001 0.000 0.210 11 K C 1.694 178.279 176.600 -0.024 0.000 1.049 11 K CA 1.508 57.792 56.287 -0.006 0.000 0.927 11 K CB 0.018 32.519 32.500 0.002 0.000 0.713 11 K HN 0.504 nan 8.250 nan 0.000 0.443 12 A N 1.118 123.925 122.820 -0.022 0.000 1.933 12 A HA -0.166 4.155 4.320 0.001 0.000 0.218 12 A C 1.886 179.439 177.584 -0.052 0.000 1.175 12 A CA 1.592 53.610 52.037 -0.031 0.000 0.628 12 A CB -0.241 18.747 19.000 -0.020 0.000 0.814 12 A HN 0.304 nan 8.150 nan 0.000 0.444 13 K N -1.018 119.352 120.400 -0.051 0.000 2.116 13 K HA 0.012 4.333 4.320 0.001 0.000 0.203 13 K C 1.879 178.418 176.600 -0.101 0.000 1.052 13 K CA 0.980 57.227 56.287 -0.067 0.000 0.952 13 K CB -0.256 32.214 32.500 -0.051 0.000 0.729 13 K HN 0.377 nan 8.250 nan 0.000 0.446 14 L N 1.379 122.541 121.223 -0.102 0.000 2.017 14 L HA -0.169 4.171 4.340 0.001 0.000 0.208 14 L C 1.951 178.711 176.870 -0.184 0.000 1.073 14 L CA 1.984 56.739 54.840 -0.142 0.000 0.745 14 L CB -0.868 41.125 42.059 -0.110 0.000 0.894 14 L HN 0.086 nan 8.230 nan 0.000 0.432 15 T N 0.053 114.504 114.554 -0.172 0.000 2.720 15 T HA -0.258 4.092 4.350 0.001 0.000 0.268 15 T C 1.972 176.512 174.700 -0.265 0.000 1.037 15 T CA 1.626 63.569 62.100 -0.260 0.000 1.144 15 T CB -0.369 68.407 68.868 -0.153 0.000 0.864 15 T HN 0.369 nan 8.240 nan 0.000 0.444 16 R N 1.378 121.779 120.500 -0.165 0.000 2.113 16 R HA -0.137 4.204 4.340 0.001 0.000 0.244 16 R C 0.729 176.928 176.300 -0.168 0.000 1.142 16 R CA 1.419 57.438 56.100 -0.136 0.000 0.953 16 R CB -0.461 29.780 30.300 -0.098 0.000 0.860 16 R HN 0.334 nan 8.270 nan 0.000 0.438 20 R N 0.999 121.503 120.500 0.007 0.000 2.093 20 R HA 0.184 4.524 4.340 0.001 0.000 0.224 20 R C 2.267 178.682 176.300 0.192 0.000 1.101 20 R CA 0.928 57.063 56.100 0.059 0.000 0.979 20 R CB -0.011 30.271 30.300 -0.030 0.000 0.877 20 R HN 0.092 nan 8.270 nan 0.000 0.441 21 I N 1.257 121.920 120.570 0.156 0.000 2.091 21 I HA -0.344 3.827 4.170 0.001 0.000 0.239 21 I C 2.689 178.949 176.117 0.239 0.000 1.061 21 I CA 1.570 63.025 61.300 0.257 0.000 1.317 21 I CB -0.629 37.468 38.000 0.161 0.000 1.031 21 I HN 0.207 nan 8.210 nan 0.000 0.401 22 A N 0.190 123.149 122.820 0.233 0.000 1.884 22 A HA -0.374 3.946 4.320 0.001 0.000 0.219 22 A C 2.159 179.852 177.584 0.181 0.000 1.197 22 A CA 2.580 54.749 52.037 0.220 0.000 0.637 22 A CB -1.369 17.811 19.000 0.300 0.000 0.827 22 A HN 0.629 nan 8.150 nan 0.000 0.450 23 H N -0.628 118.511 119.070 0.114 0.000 2.289 23 H HA -0.141 4.416 4.556 0.001 0.000 0.294 23 H C 1.883 177.257 175.328 0.078 0.000 1.095 23 H CA 2.413 58.514 56.048 0.088 0.000 1.256 23 H CB -0.254 29.561 29.762 0.088 0.000 1.359 23 H HN 0.145 nan 8.280 nan 0.000 0.487 24 V N 0.903 120.954 119.914 0.228 0.000 2.287 24 V HA -0.288 3.832 4.120 0.001 0.000 0.248 24 V C 2.520 178.612 176.094 -0.003 0.000 1.053 24 V CA 2.361 64.729 62.300 0.113 0.000 1.027 24 V CB -0.493 31.402 31.823 0.120 0.000 0.646 24 V HN 0.464 nan 8.190 nan 0.000 0.447 25 R N -0.262 120.255 120.500 0.028 0.000 2.105 25 R HA -0.218 4.122 4.340 0.001 0.000 0.239 25 R C 2.386 178.664 176.300 -0.037 0.000 1.135 25 R CA 1.837 57.933 56.100 -0.008 0.000 0.967 25 R CB -0.349 29.970 30.300 0.031 0.000 0.861 25 R HN 0.651 nan 8.270 nan 0.000 0.442 26 E N 0.800 120.975 120.200 -0.043 0.000 2.046 26 E HA -0.167 4.184 4.350 0.001 0.000 0.190 26 E C 1.516 178.053 176.600 -0.105 0.000 0.982 26 E CA 0.969 57.327 56.400 -0.070 0.000 0.800 26 E CB 0.268 29.921 29.700 -0.078 0.000 0.756 26 E HN 0.039 nan 8.360 nan 0.000 0.449 27 K N 0.343 120.647 120.400 -0.160 0.000 2.155 27 K HA -0.053 4.268 4.320 0.001 0.000 0.203 27 K C 2.301 178.843 176.600 -0.098 0.000 1.052 27 K CA 1.437 57.633 56.287 -0.151 0.000 0.948 27 K CB -0.179 32.203 32.500 -0.197 0.000 0.728 27 K HN 0.209 nan 8.250 nan 0.000 0.448 28 S N -1.483 114.158 115.700 -0.098 0.000 2.475 28 S HA 0.156 4.626 4.470 0.001 0.000 0.224 28 S C 1.587 176.143 174.600 -0.074 0.000 1.042 28 S CA 0.634 58.773 58.200 -0.101 0.000 0.935 28 S CB 0.183 63.286 63.200 -0.161 0.000 0.801 28 S HN 0.320 nan 8.310 nan 0.000 0.509 29 G N 1.535 110.293 108.800 -0.071 0.000 2.168 29 G HA2 -0.133 3.828 3.960 0.001 0.000 0.263 29 G HA3 -0.133 3.828 3.960 0.001 0.000 0.263 29 G C 0.273 175.121 174.900 -0.085 0.000 0.977 29 G CA 0.184 45.247 45.100 -0.062 0.000 0.659 29 G HN 1.248 nan 8.290 nan 0.000 0.533 30 A N -0.429 122.329 122.820 -0.104 0.000 2.304 30 A HA 0.722 5.043 4.320 0.001 0.000 0.271 30 A C 0.507 178.001 177.584 -0.151 0.000 1.091 30 A CA 0.225 52.178 52.037 -0.139 0.000 0.812 30 A CB 0.587 19.502 19.000 -0.142 0.000 1.056 30 A HN 0.397 nan 8.150 nan 0.000 0.489 31 K N -0.030 120.224 120.400 -0.244 0.000 2.156 31 K HA 0.649 4.970 4.320 0.001 0.000 0.250 31 K C -0.571 176.001 176.600 -0.046 0.000 0.955 31 K CA -0.379 55.800 56.287 -0.180 0.000 0.855 31 K CB 2.124 34.429 32.500 -0.325 0.000 1.101 31 K HN 0.783 nan 8.250 nan 0.000 0.434 32 A N 3.123 125.960 122.820 0.029 0.000 2.343 32 A HA 0.628 4.948 4.320 0.001 0.000 0.316 32 A C -1.082 176.516 177.584 0.025 0.000 1.104 32 A CA -0.781 51.299 52.037 0.072 0.000 0.768 32 A CB 0.469 19.544 19.000 0.125 0.000 1.213 32 A HN 0.611 nan 8.150 nan 0.000 0.456 33 L N 2.530 123.739 121.223 -0.023 0.000 2.362 33 L HA 0.470 4.811 4.340 0.001 0.000 0.275 33 L C -0.495 176.275 176.870 -0.166 0.000 0.998 33 L CA -1.017 53.725 54.840 -0.164 0.000 0.820 33 L CB 1.747 43.649 42.059 -0.263 0.000 1.270 33 L HN 0.685 nan 8.230 nan 0.000 0.415 34 L N 3.239 124.291 121.223 -0.286 0.000 2.462 34 L HA 0.354 4.695 4.340 0.001 0.000 0.272 34 L C 0.458 177.226 176.870 -0.170 0.000 1.166 34 L CA 0.243 54.957 54.840 -0.210 0.000 0.880 34 L CB 0.826 42.717 42.059 -0.281 0.000 1.142 34 L HN 0.723 nan 8.230 nan 0.000 0.473 35 A N 6.528 129.301 122.820 -0.077 0.000 2.410 35 A HA 0.279 4.600 4.320 0.001 0.000 0.292 35 A C 1.104 178.677 177.584 -0.019 0.000 1.232 35 A CA -0.360 51.648 52.037 -0.047 0.000 0.893 35 A CB -0.343 18.652 19.000 -0.009 0.000 1.131 35 A HN 0.971 nan 8.150 nan 0.000 0.530 36 L N 2.453 123.667 121.223 -0.015 0.000 2.265 36 L HA -0.194 4.147 4.340 0.001 0.000 0.215 36 L C 2.625 179.513 176.870 0.030 0.000 1.117 36 L CA 1.693 56.557 54.840 0.039 0.000 0.782 36 L CB -0.366 41.723 42.059 0.050 0.000 0.914 36 L HN 0.956 nan 8.230 nan 0.000 0.441 37 K N -0.301 120.114 120.400 0.024 0.000 2.209 37 K HA -0.207 4.114 4.320 0.001 0.000 0.204 37 K C 2.226 178.763 176.600 -0.106 0.000 1.048 37 K CA 1.671 57.986 56.287 0.046 0.000 0.940 37 K CB -0.645 31.938 32.500 0.139 0.000 0.729 37 K HN 0.331 nan 8.250 nan 0.000 0.451 38 C N -0.089 119.025 119.300 -0.310 0.000 2.519 38 C HA 0.267 4.728 4.460 0.001 0.000 0.281 38 C C 0.269 175.069 174.990 -0.316 0.000 1.331 38 C CA -0.211 58.278 59.018 -0.881 0.000 1.725 38 C CB -0.397 26.894 27.740 -0.748 0.000 2.079 38 C HN 0.531 nan 8.230 nan 0.000 0.496 39 F N -0.233 119.581 119.950 -0.226 0.000 2.651 39 F HA 0.601 5.128 4.527 0.001 0.000 0.329 39 F C -0.294 175.553 175.800 0.078 0.000 1.186 39 F CA 0.129 58.079 58.000 -0.084 0.000 1.046 39 F CB 1.231 40.192 39.000 -0.065 0.000 1.296 39 F HN 0.051 nan 8.300 nan 0.000 0.497 40 A N 3.518 126.127 122.820 -0.352 0.000 2.573 40 A HA 0.309 4.630 4.320 0.001 0.000 0.269 40 A C -0.227 177.154 177.584 -0.337 0.000 0.901 40 A CA -0.164 51.848 52.037 -0.043 0.000 1.066 40 A CB -0.196 18.847 19.000 0.071 0.000 1.221 40 A HN 0.495 nan 8.150 nan 0.000 0.483 41 T N 2.587 116.574 114.554 -0.945 0.000 3.455 41 T HA 0.057 4.407 4.350 0.001 0.000 0.286 41 T C 1.268 175.470 174.700 -0.829 0.000 1.157 41 T CA -0.238 61.349 62.100 -0.855 0.000 1.090 41 T CB -0.616 67.666 68.868 -0.976 0.000 1.112 41 T HN 0.704 nan 8.240 nan 0.000 0.779 42 W N 1.895 122.628 121.300 -0.944 0.000 2.421 42 W HA -0.138 4.523 4.660 0.001 0.000 0.270 42 W C 1.443 177.489 176.519 -0.789 0.000 1.233 42 W CA 0.835 57.245 57.345 -1.558 0.000 1.226 42 W CB -1.396 27.500 29.460 -0.940 0.000 1.121 42 W HN 0.648 nan 8.180 nan 0.000 0.579 43 S N 1.670 116.916 115.700 -0.757 0.000 2.500 43 S HA -0.161 4.310 4.470 0.001 0.000 0.239 43 S C 1.623 176.123 174.600 -0.166 0.000 0.989 43 S CA 1.350 59.281 58.200 -0.449 0.000 0.951 43 S CB -1.040 61.830 63.200 -0.551 0.000 0.759 43 S HN 0.338 nan 8.310 nan 0.000 0.523 44 V N -3.653 116.202 119.914 -0.100 0.000 3.578 44 V HA 0.414 4.535 4.120 0.001 0.000 0.290 44 V C 1.441 177.710 176.094 0.292 0.000 1.376 44 V CA -0.299 62.065 62.300 0.105 0.000 1.083 44 V CB -1.211 30.719 31.823 0.178 0.000 0.911 44 V HN 0.209 nan 8.190 nan 0.000 0.433 45 F N 1.786 121.813 119.950 0.129 0.000 2.161 45 F HA -0.035 4.493 4.527 0.001 0.000 0.300 45 F C 2.156 177.862 175.800 -0.156 0.000 1.089 45 F CA 1.263 59.269 58.000 0.011 0.000 1.282 45 F CB -0.975 38.045 39.000 0.034 0.000 1.010 45 F HN 0.279 nan 8.300 nan 0.000 0.485 46 D N 0.394 120.870 120.400 0.128 0.000 2.149 46 D HA -0.131 4.509 4.640 0.001 0.000 0.198 46 D C 1.452 177.780 176.300 0.047 0.000 0.990 46 D CA 0.581 54.604 54.000 0.037 0.000 0.839 46 D CB -0.491 40.339 40.800 0.050 0.000 0.948 46 D HN 0.150 nan 8.370 nan 0.000 0.460 50 D N 0.403 120.780 120.400 -0.039 0.000 2.378 50 D HA -0.002 4.639 4.640 0.001 0.000 0.227 50 D C -0.115 176.046 176.300 -0.231 0.000 1.012 50 D CA 1.137 55.035 54.000 -0.171 0.000 0.905 50 D CB 0.120 40.736 40.800 -0.306 0.000 0.895 50 D HN 0.177 nan 8.370 nan 0.000 0.532 54 G N 0.821 109.605 108.800 -0.027 0.000 2.320 54 G HA2 0.295 4.255 3.960 0.001 0.000 0.274 54 G HA3 0.295 4.255 3.960 0.001 0.000 0.274 54 G C -1.017 173.466 174.900 -0.696 0.000 1.324 54 G CA 0.043 44.976 45.100 -0.277 0.000 0.957 54 G HN 0.233 nan 8.290 nan 0.000 0.481 55 T N -2.815 111.396 114.554 -0.572 0.000 2.896 55 T HA 0.778 5.128 4.350 0.001 0.000 0.297 55 T C -0.562 173.951 174.700 -0.311 0.000 1.108 55 T CA 0.203 61.977 62.100 -0.542 0.000 1.004 55 T CB 2.191 70.733 68.868 -0.543 0.000 1.159 55 T HN 1.411 nan 8.240 nan 0.000 0.499 56 T N 0.462 114.885 114.554 -0.218 0.000 2.908 56 T HA 0.738 5.089 4.350 0.001 0.000 0.290 56 T C -0.962 173.715 174.700 -0.038 0.000 1.034 56 T CA -0.393 61.647 62.100 -0.101 0.000 1.010 56 T CB 1.447 70.259 68.868 -0.093 0.000 1.068 56 T HN 0.792 nan 8.240 nan 0.000 0.481 57 S N 0.832 116.547 115.700 0.025 0.000 2.595 57 S HA 0.554 5.025 4.470 0.001 0.000 0.281 57 S C 0.079 174.730 174.600 0.085 0.000 1.117 57 S CA -0.741 57.485 58.200 0.044 0.000 0.873 57 S CB 1.927 65.150 63.200 0.038 0.000 1.108 57 S HN 0.804 nan 8.310 nan 0.000 0.477 58 S N -0.238 115.499 115.700 0.062 0.000 2.754 58 S HA 0.469 4.939 4.470 0.001 0.000 0.247 58 S C -0.049 174.512 174.600 -0.065 0.000 1.031 58 S CA -0.315 57.899 58.200 0.024 0.000 1.014 58 S CB -0.195 63.050 63.200 0.076 0.000 0.918 58 S HN 0.824 nan 8.310 nan 0.000 0.519 59 S N 0.086 115.769 115.700 -0.029 0.000 2.567 59 S HA 0.557 5.028 4.470 0.001 0.000 0.270 59 S C 0.256 174.859 174.600 0.005 0.000 1.152 59 S CA -0.778 57.388 58.200 -0.057 0.000 0.835 59 S CB 0.885 64.047 63.200 -0.064 0.000 1.115 59 S HN 0.176 nan 8.310 nan 0.000 0.459 60 L N 1.095 122.308 121.223 -0.017 0.000 1.978 60 L HA 0.008 4.348 4.340 0.001 0.000 0.218 60 L C 1.905 178.893 176.870 0.196 0.000 1.075 60 L CA 2.269 57.150 54.840 0.068 0.000 0.767 60 L CB -1.347 40.723 42.059 0.019 0.000 0.890 60 L HN 0.789 nan 8.230 nan 0.000 0.434 61 F N 0.429 120.372 119.950 -0.011 0.000 2.161 61 F HA -0.165 4.362 4.527 0.001 0.000 0.300 61 F C 2.589 178.364 175.800 -0.041 0.000 1.089 61 F CA 1.365 59.347 58.000 -0.029 0.000 1.282 61 F CB -1.125 37.869 39.000 -0.010 0.000 1.010 61 F HN 0.343 nan 8.300 nan 0.000 0.485 62 E N -0.335 119.967 120.200 0.171 0.000 2.047 62 E HA -0.158 4.193 4.350 0.001 0.000 0.191 62 E C 2.439 179.062 176.600 0.037 0.000 0.987 62 E CA 1.153 57.610 56.400 0.093 0.000 0.799 62 E CB -0.560 29.185 29.700 0.076 0.000 0.752 62 E HN 0.161 nan 8.360 nan 0.000 0.449 63 V N 1.551 121.482 119.914 0.029 0.000 2.332 63 V HA -0.301 3.820 4.120 0.001 0.000 0.248 63 V C 2.497 178.508 176.094 -0.139 0.000 1.055 63 V CA 2.174 64.469 62.300 -0.008 0.000 1.038 63 V CB -0.308 31.544 31.823 0.048 0.000 0.651 63 V HN 0.179 nan 8.190 nan 0.000 0.450 64 R N -0.646 119.703 120.500 -0.252 0.000 2.081 64 R HA -0.177 4.164 4.340 0.001 0.000 0.235 64 R C 2.224 178.356 176.300 -0.280 0.000 1.131 64 R CA 2.260 58.019 56.100 -0.568 0.000 0.960 64 R CB -0.469 29.561 30.300 -0.449 0.000 0.856 64 R HN 0.518 nan 8.270 nan 0.000 0.436 65 L N 0.360 121.506 121.223 -0.129 0.000 2.046 65 L HA -0.001 4.340 4.340 0.001 0.000 0.208 65 L C 2.129 179.026 176.870 0.044 0.000 1.077 65 L CA 2.373 57.176 54.840 -0.061 0.000 0.747 65 L CB -0.883 41.193 42.059 0.029 0.000 0.896 65 L HN 0.309 nan 8.230 nan 0.000 0.432 66 G N -1.032 107.784 108.800 0.028 0.000 2.402 66 G HA2 -0.304 3.656 3.960 0.001 0.000 0.216 66 G HA3 -0.304 3.656 3.960 0.001 0.000 0.216 66 G C 1.705 176.639 174.900 0.056 0.000 1.162 66 G CA 0.757 45.873 45.100 0.028 0.000 0.777 66 G HN 0.371 nan 8.290 nan 0.000 0.539 67 R N 1.026 121.524 120.500 -0.003 0.000 2.070 67 R HA -0.013 4.328 4.340 0.001 0.000 0.233 67 R C 2.370 178.693 176.300 0.038 0.000 1.137 67 R CA 2.069 58.188 56.100 0.032 0.000 0.945 67 R CB -0.760 29.576 30.300 0.059 0.000 0.845 67 R HN 0.465 nan 8.270 nan 0.000 0.430 68 E N -0.748 119.436 120.200 -0.026 0.000 2.152 68 E HA -0.066 4.284 4.350 0.001 0.000 0.192 68 E C 1.599 178.191 176.600 -0.014 0.000 0.983 68 E CA 0.764 57.141 56.400 -0.039 0.000 0.818 68 E CB 0.181 29.810 29.700 -0.119 0.000 0.758 68 E HN 0.165 nan 8.360 nan 0.000 0.467 69 R N -1.375 119.160 120.500 0.058 0.000 2.394 69 R HA 0.136 4.476 4.340 0.001 0.000 0.220 69 R C 1.196 177.710 176.300 0.358 0.000 0.887 69 R CA 0.122 56.315 56.100 0.155 0.000 1.034 69 R CB 0.137 30.510 30.300 0.121 0.000 1.179 69 R HN 0.144 nan 8.270 nan 0.000 0.561 70 F N 0.597 120.631 119.950 0.140 0.000 2.514 70 F HA 0.376 4.904 4.527 0.001 0.000 0.281 70 F C 1.163 176.957 175.800 -0.010 0.000 1.060 70 F CA 1.114 59.113 58.000 -0.003 0.000 1.397 70 F CB 0.342 39.138 39.000 -0.340 0.000 1.129 70 F HN 0.214 nan 8.300 nan 0.000 0.620 71 G N 1.660 110.619 108.800 0.266 0.000 2.693 71 G HA2 -0.196 3.765 3.960 0.001 0.000 0.226 71 G HA3 -0.196 3.765 3.960 0.001 0.000 0.226 71 G C 0.091 175.122 174.900 0.219 0.000 1.354 71 G CA -0.185 45.018 45.100 0.172 0.000 0.873 71 G HN 0.553 nan 8.290 nan 0.000 0.562 72 K N -1.706 118.776 120.400 0.136 0.000 1.860 72 K HA -0.199 4.122 4.320 0.001 0.000 0.320 72 K C 0.560 177.209 176.600 0.081 0.000 1.716 72 K CA 1.581 57.938 56.287 0.117 0.000 0.609 72 K CB -0.957 31.644 32.500 0.169 0.000 0.915 72 K HN 0.844 nan 8.250 nan 0.000 0.766 73 E N 1.863 122.098 120.200 0.058 0.000 2.289 73 E HA 0.146 4.496 4.350 0.001 0.000 0.278 73 E C -0.590 176.002 176.600 -0.014 0.000 1.032 73 E CA 0.045 56.464 56.400 0.032 0.000 0.854 73 E CB 1.056 30.784 29.700 0.046 0.000 1.046 73 E HN 0.376 nan 8.360 nan 0.000 0.409 74 T N 1.738 116.309 114.554 0.028 0.000 2.792 74 T HA 0.333 4.684 4.350 0.001 0.000 0.280 74 T C -0.629 174.134 174.700 0.105 0.000 0.990 74 T CA -0.737 61.370 62.100 0.012 0.000 0.960 74 T CB 0.794 69.668 68.868 0.010 0.000 0.939 74 T HN 0.434 nan 8.240 nan 0.000 0.439 75 H N 1.741 120.706 119.070 -0.174 0.000 2.469 75 H HA 0.646 5.203 4.556 0.001 0.000 0.342 75 H C -0.273 175.001 175.328 -0.089 0.000 1.115 75 H CA -1.211 54.724 56.048 -0.189 0.000 1.204 75 H CB 1.926 31.529 29.762 -0.264 0.000 1.492 75 H HN 0.954 nan 8.280 nan 0.000 0.499 76 A N 3.632 126.468 122.820 0.027 0.000 2.330 76 A HA 0.436 4.756 4.320 0.001 0.000 0.327 76 A C -1.719 175.961 177.584 0.161 0.000 1.155 76 A CA -0.475 51.609 52.037 0.078 0.000 0.803 76 A CB 0.778 19.806 19.000 0.047 0.000 1.208 76 A HN 0.659 nan 8.150 nan 0.000 0.477 77 Y N 1.426 121.746 120.300 0.035 0.000 2.553 77 Y HA 0.706 5.257 4.550 0.001 0.000 0.347 77 Y C -0.297 175.526 175.900 -0.128 0.000 1.019 77 Y CA -0.600 57.503 58.100 0.005 0.000 1.032 77 Y CB 2.137 40.590 38.460 -0.011 0.000 1.284 77 Y HN 0.884 nan 8.280 nan 0.000 0.466 78 S N 2.729 117.657 115.700 -1.287 0.000 2.547 78 S HA 0.462 4.933 4.470 0.001 0.000 0.270 78 S C -0.444 173.385 174.600 -1.285 0.000 1.150 78 S CA -0.413 57.006 58.200 -1.301 0.000 0.850 78 S CB 1.213 63.519 63.200 -1.490 0.000 1.118 78 S HN 0.592 nan 8.310 nan 0.000 0.461 79 V N 1.795 121.257 119.914 -0.754 0.000 2.453 79 V HA 0.290 4.411 4.120 0.001 0.000 0.247 79 V C 1.069 177.019 176.094 -0.240 0.000 1.048 79 V CA 1.755 63.842 62.300 -0.355 0.000 1.049 79 V CB -0.379 31.355 31.823 -0.149 0.000 0.672 79 V HN 0.978 nan 8.190 nan 0.000 0.457 80 A N -1.355 121.285 122.820 -0.299 0.000 2.476 80 A HA 0.640 4.960 4.320 0.001 0.000 0.280 80 A C -1.213 176.258 177.584 -0.188 0.000 1.081 80 A CA -0.518 51.443 52.037 -0.126 0.000 0.753 80 A CB 0.440 19.422 19.000 -0.029 0.000 1.248 80 A HN 0.213 nan 8.150 nan 0.000 0.424 81 Y N 1.068 121.404 120.300 0.059 0.000 2.397 81 Y HA 0.411 4.961 4.550 0.001 0.000 0.335 81 Y C 1.439 177.319 175.900 -0.034 0.000 1.213 81 Y CA 1.037 59.062 58.100 -0.124 0.000 1.391 81 Y CB 1.144 39.301 38.460 -0.505 0.000 1.293 81 Y HN 0.737 nan 8.280 nan 0.000 0.557 82 G N 1.474 110.319 108.800 0.075 0.000 2.377 82 G HA2 0.200 4.160 3.960 0.001 0.000 0.299 82 G HA3 0.200 4.160 3.960 0.001 0.000 0.299 82 G C -0.218 174.717 174.900 0.059 0.000 1.150 82 G CA -0.651 44.499 45.100 0.082 0.000 0.847 82 G HN 0.723 nan 8.290 nan 0.000 0.501 83 D N 0.923 121.419 120.400 0.161 0.000 2.144 83 D HA -0.160 4.481 4.640 0.001 0.000 0.199 83 D C 2.159 178.505 176.300 0.076 0.000 0.984 83 D CA 1.305 55.412 54.000 0.178 0.000 0.834 83 D CB 0.123 41.051 40.800 0.213 0.000 0.955 83 D HN 0.521 nan 8.370 nan 0.000 0.465 84 N N 0.706 119.440 118.700 0.056 0.000 2.571 84 N HA -0.132 4.609 4.740 0.001 0.000 0.189 84 N C 0.807 176.328 175.510 0.019 0.000 1.154 84 N CA 0.667 53.738 53.050 0.035 0.000 0.907 84 N CB 0.038 38.543 38.487 0.031 0.000 0.977 84 N HN 0.349 nan 8.380 nan 0.000 0.449 85 E N -0.656 119.546 120.200 0.002 0.000 2.399 85 E HA 0.110 4.461 4.350 0.001 0.000 0.206 85 E C 1.301 177.876 176.600 -0.041 0.000 0.812 85 E CA -0.386 56.012 56.400 -0.004 0.000 1.138 85 E CB -0.009 29.690 29.700 -0.001 0.000 1.140 85 E HN 0.075 nan 8.360 nan 0.000 0.536 86 I N 2.944 123.439 120.570 -0.124 0.000 2.182 86 I HA -0.351 3.820 4.170 0.001 0.000 0.248 86 I C 1.634 177.649 176.117 -0.170 0.000 1.073 86 I CA 1.795 62.931 61.300 -0.272 0.000 1.335 86 I CB -0.171 37.538 38.000 -0.486 0.000 1.031 86 I HN 0.066 nan 8.210 nan 0.000 0.420 87 D N -0.308 120.039 120.400 -0.088 0.000 2.144 87 D HA -0.198 4.443 4.640 0.001 0.000 0.200 87 D C 2.092 178.349 176.300 -0.072 0.000 0.978 87 D CA 1.260 55.221 54.000 -0.064 0.000 0.833 87 D CB -0.025 40.757 40.800 -0.031 0.000 0.961 87 D HN 0.576 nan 8.370 nan 0.000 0.470 88 E N 0.304 120.477 120.200 -0.046 0.000 2.107 88 E HA -0.100 4.251 4.350 0.001 0.000 0.191 88 E C 2.181 178.776 176.600 -0.009 0.000 0.982 88 E CA 0.304 56.680 56.400 -0.040 0.000 0.809 88 E CB 0.364 30.091 29.700 0.046 0.000 0.756 88 E HN -0.017 nan 8.360 nan 0.000 0.459 89 V N 0.586 120.504 119.914 0.006 0.000 2.255 89 V HA -0.264 3.857 4.120 0.001 0.000 0.247 89 V C 2.423 178.495 176.094 -0.036 0.000 1.051 89 V CA 1.487 63.803 62.300 0.028 0.000 1.018 89 V CB -0.475 31.332 31.823 -0.027 0.000 0.641 89 V HN 0.190 nan 8.190 nan 0.000 0.445 90 V N 1.208 121.056 119.914 -0.110 0.000 2.380 90 V HA -0.259 3.861 4.120 0.001 0.000 0.251 90 V C 2.678 178.717 176.094 -0.092 0.000 1.063 90 V CA 2.424 64.660 62.300 -0.107 0.000 1.055 90 V CB -0.855 30.910 31.823 -0.098 0.000 0.657 90 V HN 0.794 nan 8.190 nan 0.000 0.455 91 S N -1.339 114.280 115.700 -0.134 0.000 2.481 91 S HA -0.172 4.298 4.470 0.001 0.000 0.231 91 S C 1.737 176.209 174.600 -0.214 0.000 0.996 91 S CA 1.040 59.129 58.200 -0.184 0.000 0.942 91 S CB -0.447 62.604 63.200 -0.248 0.000 0.768 91 S HN 0.740 nan 8.310 nan 0.000 0.520 92 H N 1.134 120.190 119.070 -0.023 0.000 2.553 92 H HA 0.511 5.068 4.556 0.001 0.000 0.276 92 H C 1.113 176.427 175.328 -0.023 0.000 0.979 92 H CA 0.550 56.589 56.048 -0.014 0.000 1.268 92 H CB -0.138 29.623 29.762 -0.000 0.000 1.450 92 H HN 0.551 nan 8.280 nan 0.000 0.527 93 A N 0.941 123.797 122.820 0.060 0.000 2.304 93 A HA 0.195 4.515 4.320 0.001 0.000 0.301 93 A C 0.530 178.089 177.584 -0.043 0.000 1.132 93 A CA -0.473 51.564 52.037 -0.000 0.000 0.819 93 A CB 0.863 19.835 19.000 -0.046 0.000 1.094 93 A HN 0.115 nan 8.150 nan 0.000 0.492 94 D N 0.425 120.784 120.400 -0.067 0.000 2.277 94 D HA 0.087 4.728 4.640 0.001 0.000 0.209 94 D C 0.065 176.233 176.300 -0.220 0.000 0.970 94 D CA 1.214 55.151 54.000 -0.105 0.000 0.874 94 D CB 0.372 41.129 40.800 -0.072 0.000 0.982 94 D HN 0.522 nan 8.370 nan 0.000 0.504 95 K N 0.346 120.527 120.400 -0.365 0.000 2.426 95 K HA 0.595 4.916 4.320 0.001 0.000 0.251 95 K C -0.961 175.420 176.600 -0.364 0.000 0.941 95 K CA -0.642 55.331 56.287 -0.522 0.000 0.808 95 K CB 3.267 35.012 32.500 -1.260 0.000 1.265 95 K HN -0.121 nan 8.250 nan 0.000 0.432 96 I N 2.801 123.220 120.570 -0.252 0.000 2.647 96 I HA 0.471 4.641 4.170 0.001 0.000 0.295 96 I C -1.612 174.329 176.117 -0.294 0.000 1.078 96 I CA -1.030 60.093 61.300 -0.295 0.000 1.048 96 I CB 1.392 39.149 38.000 -0.405 0.000 1.239 96 I HN 0.547 nan 8.210 nan 0.000 0.421 97 I N 6.762 127.179 120.570 -0.255 0.000 2.545 97 I HA 0.429 4.599 4.170 0.001 0.000 0.292 97 I C -1.198 174.859 176.117 -0.100 0.000 1.040 97 I CA -0.300 60.976 61.300 -0.041 0.000 1.068 97 I CB 1.858 40.010 38.000 0.253 0.000 1.251 97 I HN 0.298 nan 8.210 nan 0.000 0.424 98 F N 3.063 123.233 119.950 0.367 0.000 2.492 98 F HA 0.377 4.904 4.527 0.001 0.000 0.327 98 F C 1.187 177.177 175.800 0.316 0.000 1.079 98 F CA -0.673 57.536 58.000 0.347 0.000 0.967 98 F CB 1.177 40.344 39.000 0.279 0.000 1.169 98 F HN 0.404 nan 8.300 nan 0.000 0.472 99 N N 0.140 119.105 118.700 0.442 0.000 2.409 99 N HA -0.036 4.705 4.740 0.001 0.000 0.179 99 N C -0.405 175.258 175.510 0.255 0.000 1.032 99 N CA 0.742 53.999 53.050 0.346 0.000 0.898 99 N CB 0.297 38.906 38.487 0.204 0.000 0.971 99 N HN 0.605 nan 8.380 nan 0.000 0.441 100 S N -2.291 113.551 115.700 0.237 0.000 2.565 100 S HA 0.328 4.799 4.470 0.001 0.000 0.269 100 S C 0.682 175.333 174.600 0.086 0.000 1.153 100 S CA -0.838 57.439 58.200 0.128 0.000 0.835 100 S CB 0.301 63.559 63.200 0.096 0.000 1.122 100 S HN -0.007 nan 8.310 nan 0.000 0.462 101 I N 1.589 122.166 120.570 0.011 0.000 2.163 101 I HA -0.169 4.002 4.170 0.001 0.000 0.243 101 I C 2.886 178.960 176.117 -0.072 0.000 1.085 101 I CA 1.932 63.211 61.300 -0.035 0.000 1.347 101 I CB -0.376 37.587 38.000 -0.062 0.000 1.044 101 I HN 0.859 nan 8.210 nan 0.000 0.408 102 S N -0.118 115.546 115.700 -0.060 0.000 2.359 102 S HA -0.261 4.209 4.470 0.001 0.000 0.224 102 S C 2.092 176.613 174.600 -0.132 0.000 1.035 102 S CA 1.487 59.634 58.200 -0.089 0.000 1.018 102 S CB -0.196 62.969 63.200 -0.057 0.000 0.876 102 S HN 0.384 nan 8.310 nan 0.000 0.448 103 Q N 0.187 119.963 119.800 -0.040 0.000 2.096 103 Q HA -0.131 4.210 4.340 0.001 0.000 0.204 103 Q C 2.298 178.136 176.000 -0.270 0.000 0.982 103 Q CA 1.471 57.292 55.803 0.030 0.000 0.850 103 Q CB -0.620 28.337 28.738 0.364 0.000 0.901 103 Q HN 0.602 nan 8.270 nan 0.000 0.422 104 L N 1.085 122.070 121.223 -0.398 0.000 2.027 104 L HA -0.138 4.203 4.340 0.001 0.000 0.206 104 L C 1.979 178.553 176.870 -0.495 0.000 1.074 104 L CA 1.820 56.189 54.840 -0.785 0.000 0.745 104 L CB -0.431 41.400 42.059 -0.380 0.000 0.898 104 L HN 0.105 nan 8.230 nan 0.000 0.433 105 E N -0.516 119.503 120.200 -0.302 0.000 2.085 105 E HA -0.284 4.067 4.350 0.001 0.000 0.194 105 E C 2.356 178.784 176.600 -0.286 0.000 0.994 105 E CA 1.374 57.634 56.400 -0.233 0.000 0.801 105 E CB -0.148 29.449 29.700 -0.172 0.000 0.743 105 E HN 0.428 nan 8.360 nan 0.000 0.453 106 R N -0.632 119.623 120.500 -0.408 0.000 2.092 106 R HA -0.102 4.239 4.340 0.001 0.000 0.231 106 R C 1.112 177.035 176.300 -0.629 0.000 1.119 106 R CA 1.219 56.955 56.100 -0.607 0.000 0.970 106 R CB 0.118 29.855 30.300 -0.939 0.000 0.864 106 R HN 0.116 nan 8.270 nan 0.000 0.440 107 F N -1.270 118.544 119.950 -0.226 0.000 2.728 107 F HA 0.402 4.930 4.527 0.001 0.000 0.314 107 F C 1.738 177.437 175.800 -0.168 0.000 1.094 107 F CA -0.156 57.745 58.000 -0.165 0.000 1.217 107 F CB -0.193 38.764 39.000 -0.071 0.000 1.056 107 F HN -0.017 nan 8.300 nan 0.000 0.577 108 A N 0.703 123.446 122.820 -0.128 0.000 1.906 108 A HA -0.336 3.985 4.320 0.001 0.000 0.222 108 A C 2.154 179.744 177.584 0.011 0.000 1.282 108 A CA 2.749 54.741 52.037 -0.075 0.000 0.675 108 A CB -1.047 17.889 19.000 -0.107 0.000 0.838 108 A HN 0.285 nan 8.150 nan 0.000 0.469 109 D N -0.793 119.608 120.400 0.003 0.000 2.106 109 D HA -0.147 4.493 4.640 0.001 0.000 0.191 109 D C 1.988 178.312 176.300 0.040 0.000 0.997 109 D CA 1.790 55.800 54.000 0.017 0.000 0.834 109 D CB -0.317 40.487 40.800 0.006 0.000 0.956 109 D HN 0.579 nan 8.370 nan 0.000 0.448 110 K N 0.070 120.513 120.400 0.071 0.000 2.147 110 K HA 0.011 4.332 4.320 0.001 0.000 0.205 110 K C 1.638 178.265 176.600 0.044 0.000 1.049 110 K CA 1.079 57.403 56.287 0.062 0.000 0.936 110 K CB 0.053 32.606 32.500 0.090 0.000 0.722 110 K HN 0.020 nan 8.250 nan 0.000 0.446 111 A N 0.329 123.198 122.820 0.083 0.000 2.337 111 A HA 0.282 4.602 4.320 0.001 0.000 0.227 111 A C 1.845 179.469 177.584 0.067 0.000 1.259 111 A CA 0.583 52.672 52.037 0.086 0.000 0.870 111 A CB -0.274 18.862 19.000 0.225 0.000 0.927 111 A HN 0.256 nan 8.150 nan 0.000 0.497 112 A N -0.210 122.638 122.820 0.046 0.000 1.978 112 A HA 0.047 4.368 4.320 0.001 0.000 0.220 112 A C 2.138 179.738 177.584 0.027 0.000 1.170 112 A CA 1.749 53.807 52.037 0.034 0.000 0.636 112 A CB -0.805 18.207 19.000 0.021 0.000 0.810 112 A HN 0.733 nan 8.150 nan 0.000 0.448 113 G N -0.657 108.152 108.800 0.016 0.000 2.712 113 G HA2 0.324 4.284 3.960 0.001 0.000 0.212 113 G HA3 0.324 4.284 3.960 0.001 0.000 0.212 113 G C 0.660 175.565 174.900 0.007 0.000 1.142 113 G CA 0.777 45.881 45.100 0.008 0.000 0.789 113 G HN 0.730 nan 8.290 nan 0.000 0.535 114 I N -3.351 117.226 120.570 0.011 0.000 3.067 114 I HA 0.822 4.993 4.170 0.001 0.000 0.312 114 I C 0.096 176.233 176.117 0.032 0.000 1.073 114 I CA -1.765 59.536 61.300 0.001 0.000 1.016 114 I CB 1.961 39.941 38.000 -0.034 0.000 1.227 114 I HN -0.084 nan 8.210 nan 0.000 0.456 115 A N 2.622 125.459 122.820 0.028 0.000 2.488 115 A HA 0.466 4.787 4.320 0.001 0.000 0.249 115 A C -0.014 177.669 177.584 0.165 0.000 1.083 115 A CA -0.133 51.975 52.037 0.119 0.000 0.768 115 A CB -0.063 19.019 19.000 0.136 0.000 1.017 115 A HN 0.765 nan 8.150 nan 0.000 0.496 116 R N 1.257 121.899 120.500 0.235 0.000 2.589 116 R HA 0.629 4.970 4.340 0.001 0.000 0.293 116 R C 0.326 176.796 176.300 0.284 0.000 0.963 116 R CA -0.046 56.218 56.100 0.274 0.000 0.905 116 R CB 2.267 32.752 30.300 0.309 0.000 1.144 116 R HN 0.853 nan 8.270 nan 0.000 0.459 117 G N 1.237 110.221 108.800 0.307 0.000 2.658 117 G HA2 0.655 4.616 3.960 0.001 0.000 0.292 117 G HA3 0.655 4.616 3.960 0.001 0.000 0.292 117 G C -1.948 173.100 174.900 0.248 0.000 1.320 117 G CA -0.516 44.673 45.100 0.149 0.000 0.933 117 G HN 0.368 nan 8.290 nan 0.000 0.476 118 L N -0.213 121.130 121.223 0.199 0.000 2.431 118 L HA 0.665 5.006 4.340 0.001 0.000 0.266 118 L C 0.104 177.126 176.870 0.252 0.000 0.978 118 L CA -0.827 54.187 54.840 0.291 0.000 0.822 118 L CB 2.188 44.411 42.059 0.275 0.000 1.310 118 L HN 0.593 nan 8.230 nan 0.000 0.409 119 R N 3.345 123.980 120.500 0.225 0.000 2.438 119 R HA 0.553 4.893 4.340 0.001 0.000 0.287 119 R C -1.452 174.853 176.300 0.008 0.000 1.077 119 R CA -0.493 55.684 56.100 0.127 0.000 1.034 119 R CB 0.629 31.029 30.300 0.166 0.000 0.993 119 R HN 0.559 nan 8.270 nan 0.000 0.459 120 L N 3.621 124.772 121.223 -0.120 0.000 2.329 120 L HA 0.329 4.669 4.340 0.001 0.000 0.279 120 L C -0.405 176.407 176.870 -0.096 0.000 1.014 120 L CA -0.579 54.060 54.840 -0.334 0.000 0.814 120 L CB 1.532 43.029 42.059 -0.937 0.000 1.257 120 L HN 0.585 nan 8.230 nan 0.000 0.424 121 N N 3.979 122.717 118.700 0.063 0.000 2.457 121 N HA 0.388 5.129 4.740 0.001 0.000 0.250 121 N C -2.124 173.600 175.510 0.357 0.000 0.982 121 N CA -1.850 51.327 53.050 0.212 0.000 0.941 121 N CB 1.909 40.556 38.487 0.267 0.000 1.120 121 N HN 0.260 nan 8.380 nan 0.000 0.505 122 P HA -0.033 nan 4.420 nan 0.000 0.220 122 P C 0.563 177.932 177.300 0.117 0.000 1.152 122 P CA 1.081 64.347 63.100 0.276 0.000 0.812 122 P CB -0.014 31.794 31.700 0.179 0.000 0.792 141 L N 2.089 123.416 121.223 0.173 0.000 2.345 141 L HA 0.771 5.112 4.340 0.001 0.000 0.274 141 L C 0.072 177.061 176.870 0.199 0.000 0.999 141 L CA -0.221 54.734 54.840 0.192 0.000 0.849 141 L CB 1.777 43.941 42.059 0.176 0.000 1.220 141 L HN 0.485 nan 8.230 nan 0.000 0.422 142 G N 2.005 110.928 108.800 0.205 0.000 2.712 142 G HA2 -0.119 3.841 3.960 0.001 0.000 0.686 142 G HA3 -0.119 3.841 3.960 0.001 0.000 0.686 142 G C -0.881 174.122 174.900 0.172 0.000 1.321 142 G CA -0.955 44.244 45.100 0.164 0.000 0.813 142 G HN 0.469 nan 8.290 nan 0.000 0.599 143 E N -0.237 120.000 120.200 0.062 0.000 2.266 143 E HA 0.457 4.808 4.350 0.001 0.000 0.277 143 E C 0.816 177.450 176.600 0.056 0.000 1.018 143 E CA 0.094 56.479 56.400 -0.026 0.000 0.840 143 E CB 1.200 30.815 29.700 -0.143 0.000 1.082 143 E HN 0.773 nan 8.360 nan 0.000 0.395 144 W N 0.916 122.254 121.300 0.063 0.000 2.901 144 W HA 0.240 4.901 4.660 0.001 0.000 0.281 144 W C 0.187 176.824 176.519 0.195 0.000 1.167 144 W CA -0.303 57.151 57.345 0.183 0.000 1.506 144 W CB 0.445 29.993 29.460 0.146 0.000 0.985 144 W HN 0.217 nan 8.180 nan 0.000 0.590 145 D N 2.161 122.222 120.400 -0.565 0.000 2.393 145 D HA 0.074 4.715 4.640 0.001 0.000 0.232 145 D C 1.400 177.620 176.300 -0.133 0.000 1.192 145 D CA 0.046 53.822 54.000 -0.372 0.000 0.882 145 D CB 1.876 42.295 40.800 -0.634 0.000 1.038 145 D HN -0.031 nan 8.370 nan 0.000 0.499 146 V N 6.325 126.254 119.914 0.025 0.000 2.252 146 V HA -0.214 3.907 4.120 0.001 0.000 0.249 146 V C -0.701 175.392 176.094 -0.002 0.000 1.056 146 V CA 1.730 64.059 62.300 0.049 0.000 1.022 146 V CB -1.187 30.692 31.823 0.093 0.000 0.641 146 V HN 0.539 nan 8.190 nan 0.000 0.445 147 P HA -0.170 nan 4.420 nan 0.000 0.216 147 P C 1.609 178.884 177.300 -0.041 0.000 1.153 147 P CA 1.528 64.616 63.100 -0.020 0.000 0.858 147 P CB -0.051 31.637 31.700 -0.019 0.000 0.789 148 K N -0.867 119.485 120.400 -0.081 0.000 2.097 148 K HA -0.069 4.252 4.320 0.001 0.000 0.205 148 K C 1.949 178.504 176.600 -0.075 0.000 1.050 148 K CA 0.912 57.142 56.287 -0.095 0.000 0.938 148 K CB -1.086 31.319 32.500 -0.158 0.000 0.718 148 K HN -0.062 nan 8.250 nan 0.000 0.442 149 V N 1.604 121.473 119.914 -0.075 0.000 2.233 149 V HA -0.293 3.827 4.120 0.001 0.000 0.247 149 V C 2.089 178.186 176.094 0.005 0.000 1.050 149 V CA 1.851 64.130 62.300 -0.035 0.000 1.010 149 V CB -0.400 31.393 31.823 -0.050 0.000 0.637 149 V HN 0.370 nan 8.190 nan 0.000 0.444 150 E N -0.311 119.894 120.200 0.009 0.000 2.147 150 E HA -0.297 4.054 4.350 0.001 0.000 0.199 150 E C 2.395 178.998 176.600 0.006 0.000 1.005 150 E CA 1.328 57.740 56.400 0.021 0.000 0.810 150 E CB -0.232 29.479 29.700 0.019 0.000 0.736 150 E HN 0.420 nan 8.360 nan 0.000 0.460 151 R N 0.371 120.865 120.500 -0.010 0.000 2.285 151 R HA -0.017 4.323 4.340 0.001 0.000 0.213 151 R C 0.791 177.080 176.300 -0.018 0.000 1.068 151 R CA 0.216 56.306 56.100 -0.017 0.000 1.004 151 R CB 0.294 30.578 30.300 -0.027 0.000 0.873 151 R HN -0.046 nan 8.270 nan 0.000 0.467 155 R N -0.007 120.480 120.500 -0.022 0.000 2.469 155 R HA 0.408 4.749 4.340 0.001 0.000 0.250 155 R C 1.273 177.572 176.300 -0.002 0.000 0.909 155 R CA 0.309 56.401 56.100 -0.014 0.000 1.050 155 R CB 1.047 31.331 30.300 -0.025 0.000 1.256 155 R HN 0.643 nan 8.270 nan 0.000 0.550 156 I N -2.751 117.799 120.570 -0.034 0.000 3.709 156 I HA 0.394 4.565 4.170 0.001 0.000 0.274 156 I C 0.112 176.138 176.117 -0.153 0.000 1.240 156 I CA -0.779 60.480 61.300 -0.068 0.000 1.076 156 I CB 1.656 39.592 38.000 -0.107 0.000 1.389 156 I HN -0.067 nan 8.210 nan 0.000 0.529 157 N N -1.165 117.351 118.700 -0.306 0.000 1.839 157 N HA 0.160 4.901 4.740 0.001 0.000 0.232 157 N C -0.183 174.802 175.510 -0.875 0.000 1.425 157 N CA 0.377 53.228 53.050 -0.331 0.000 0.743 157 N CB 1.606 40.087 38.487 -0.010 0.000 1.044 157 N HN 1.007 nan 8.380 nan 0.000 0.519 158 G N 0.389 108.413 108.800 -1.293 0.000 2.673 158 G HA2 0.580 4.540 3.960 0.001 0.000 0.292 158 G HA3 0.580 4.540 3.960 0.001 0.000 0.292 158 G C -1.954 172.044 174.900 -1.503 0.000 1.450 158 G CA -0.382 43.400 45.100 -2.196 0.000 0.837 158 G HN 0.023 nan 8.290 nan 0.000 0.505 162 H N 5.800 124.893 119.070 0.038 0.000 2.917 162 H HA 0.485 5.042 4.556 0.001 0.000 0.279 162 H C 0.011 175.373 175.328 0.057 0.000 1.211 162 H CA -0.482 55.593 56.048 0.046 0.000 1.534 162 H CB 0.722 30.485 29.762 0.001 0.000 1.581 162 H HN 0.534 nan 8.280 nan 0.000 0.510 163 N N 2.649 121.276 118.700 -0.120 0.000 2.499 163 N HA -0.025 4.715 4.740 0.001 0.000 0.182 163 N C -0.073 175.341 175.510 -0.160 0.000 1.034 163 N CA 0.004 53.001 53.050 -0.088 0.000 0.882 163 N CB -0.170 38.314 38.487 -0.004 0.000 1.125 163 N HN 0.387 nan 8.380 nan 0.000 0.436 164 N N 0.271 118.869 118.700 -0.169 0.000 2.381 164 N HA -0.007 4.734 4.740 0.001 0.000 0.241 164 N C 0.199 175.620 175.510 -0.148 0.000 1.279 164 N CA 0.201 53.201 53.050 -0.084 0.000 0.896 164 N CB 1.607 40.121 38.487 0.045 0.000 1.118 164 N HN 0.258 nan 8.380 nan 0.000 0.438 165 C N -0.166 119.105 119.300 -0.049 0.000 3.066 165 C HA 0.072 4.533 4.460 0.001 0.000 0.277 165 C C 1.207 176.191 174.990 -0.009 0.000 2.279 165 C CA 0.039 59.035 59.018 -0.036 0.000 1.720 165 C CB -0.369 27.345 27.740 -0.044 0.000 1.478 165 C HN 0.909 nan 8.230 nan 0.000 0.723 166 E N 0.930 121.120 120.200 -0.018 0.000 2.585 166 E HA 0.132 4.483 4.350 0.001 0.000 0.206 166 E C -0.427 176.171 176.600 -0.002 0.000 1.007 166 E CA -0.248 56.137 56.400 -0.025 0.000 1.028 166 E CB -0.594 29.068 29.700 -0.065 0.000 1.087 166 E HN 0.448 nan 8.360 nan 0.000 0.455 167 N N 2.612 121.337 118.700 0.041 0.000 2.412 167 N HA -0.057 4.684 4.740 0.001 0.000 0.279 167 N C 0.122 175.715 175.510 0.138 0.000 1.287 167 N CA 0.345 53.449 53.050 0.090 0.000 0.948 167 N CB 0.891 39.456 38.487 0.130 0.000 1.255 167 N HN 0.271 nan 8.380 nan 0.000 0.485 168 K N 1.899 122.381 120.400 0.136 0.000 2.358 168 K HA 0.098 4.419 4.320 0.001 0.000 0.200 168 K C -0.708 176.078 176.600 0.309 0.000 1.030 168 K CA -0.128 56.269 56.287 0.185 0.000 1.097 168 K CB 0.322 32.843 32.500 0.034 0.000 0.862 168 K HN 0.476 nan 8.250 nan 0.000 0.534 169 D N -0.678 119.889 120.400 0.279 0.000 2.502 169 D HA 0.074 4.715 4.640 0.001 0.000 0.249 169 D C 0.246 176.703 176.300 0.262 0.000 1.092 169 D CA -0.606 53.521 54.000 0.212 0.000 0.839 169 D CB 0.836 41.706 40.800 0.116 0.000 1.264 169 D HN -0.041 nan 8.370 nan 0.000 0.511 170 F N 3.636 123.572 119.950 -0.024 0.000 2.146 170 F HA 0.104 4.632 4.527 0.001 0.000 0.298 170 F C 1.960 177.869 175.800 0.182 0.000 1.096 170 F CA 1.963 59.993 58.000 0.052 0.000 1.275 170 F CB -0.461 38.402 39.000 -0.228 0.000 1.008 170 F HN 0.507 nan 8.300 nan 0.000 0.480 171 G N 1.073 109.809 108.800 -0.106 0.000 2.505 171 G HA2 -0.339 3.622 3.960 0.001 0.000 0.220 171 G HA3 -0.339 3.622 3.960 0.001 0.000 0.220 171 G C 1.634 176.429 174.900 -0.175 0.000 1.145 171 G CA 1.267 46.248 45.100 -0.199 0.000 0.761 171 G HN 0.482 nan 8.290 nan 0.000 0.571 172 L N -0.498 120.699 121.223 -0.042 0.000 2.027 172 L HA 0.171 4.512 4.340 0.001 0.000 0.206 172 L C 2.466 179.336 176.870 -0.001 0.000 1.074 172 L CA 1.733 56.567 54.840 -0.010 0.000 0.745 172 L CB -0.720 41.366 42.059 0.045 0.000 0.898 172 L HN 0.210 nan 8.230 nan 0.000 0.433 173 F N 0.937 120.859 119.950 -0.047 0.000 2.091 173 F HA -0.279 4.248 4.527 0.001 0.000 0.299 173 F C 2.243 177.981 175.800 -0.104 0.000 1.103 173 F CA 2.148 60.146 58.000 -0.004 0.000 1.228 173 F CB -0.720 38.382 39.000 0.169 0.000 0.984 173 F HN 0.392 nan 8.300 nan 0.000 0.477 174 D N -0.027 120.092 120.400 -0.469 0.000 2.133 174 D HA -0.179 4.461 4.640 0.001 0.000 0.195 174 D C 1.232 177.301 176.300 -0.384 0.000 0.997 174 D CA 1.042 54.701 54.000 -0.567 0.000 0.840 174 D CB -0.108 40.309 40.800 -0.637 0.000 0.947 174 D HN 0.272 nan 8.370 nan 0.000 0.452 178 G N -0.198 108.526 108.800 -0.127 0.000 2.404 178 G HA2 -0.196 3.764 3.960 0.001 0.000 0.215 178 G HA3 -0.196 3.764 3.960 0.001 0.000 0.215 178 G C 1.158 176.042 174.900 -0.027 0.000 1.174 178 G CA 0.960 46.035 45.100 -0.042 0.000 0.780 178 G HN 0.447 nan 8.290 nan 0.000 0.537 179 E N -0.280 119.885 120.200 -0.060 0.000 2.268 179 E HA 0.016 4.367 4.350 0.001 0.000 0.195 179 E C 2.419 178.976 176.600 -0.071 0.000 0.995 179 E CA 0.049 56.410 56.400 -0.066 0.000 0.836 179 E CB -0.073 29.584 29.700 -0.071 0.000 0.763 179 E HN 0.496 nan 8.360 nan 0.000 0.491 180 I N 1.041 121.597 120.570 -0.023 0.000 2.252 180 I HA -0.261 3.910 4.170 0.001 0.000 0.245 180 I C 2.104 178.258 176.117 0.062 0.000 1.102 180 I CA 1.177 62.505 61.300 0.046 0.000 1.385 180 I CB -0.155 37.894 38.000 0.081 0.000 1.064 180 I HN 0.104 nan 8.210 nan 0.000 0.414 181 E N 0.724 120.986 120.200 0.103 0.000 2.077 181 E HA -0.240 4.111 4.350 0.001 0.000 0.193 181 E C 2.020 178.640 176.600 0.034 0.000 0.989 181 E CA 1.292 57.763 56.400 0.119 0.000 0.800 181 E CB -0.117 29.727 29.700 0.240 0.000 0.746 181 E HN 0.564 nan 8.360 nan 0.000 0.452 182 E N 0.508 120.695 120.200 -0.021 0.000 2.106 182 E HA -0.138 4.212 4.350 0.001 0.000 0.192 182 E C 2.143 178.645 176.600 -0.163 0.000 0.984 182 E CA 0.598 56.959 56.400 -0.065 0.000 0.806 182 E CB -0.059 29.602 29.700 -0.065 0.000 0.750 182 E HN 0.139 nan 8.360 nan 0.000 0.458 183 R N -0.622 119.680 120.500 -0.329 0.000 2.127 183 R HA 0.053 4.394 4.340 0.001 0.000 0.217 183 R C 1.052 176.895 176.300 -0.761 0.000 1.074 183 R CA 0.920 56.606 56.100 -0.690 0.000 0.991 183 R CB 0.276 29.897 30.300 -1.133 0.000 0.895 183 R HN 0.164 nan 8.270 nan 0.000 0.450 184 F N -2.768 117.150 119.950 -0.054 0.000 2.915 184 F HA 0.286 4.814 4.527 0.001 0.000 0.347 184 F C 1.835 177.577 175.800 -0.096 0.000 1.104 184 F CA -0.334 57.602 58.000 -0.107 0.000 1.126 184 F CB 0.420 39.295 39.000 -0.208 0.000 1.145 184 F HN -0.004 nan 8.300 nan 0.000 0.541 185 G N 1.207 110.031 108.800 0.040 0.000 2.556 185 G HA2 -0.364 3.597 3.960 0.001 0.000 0.220 185 G HA3 -0.364 3.597 3.960 0.001 0.000 0.220 185 G C 1.868 176.832 174.900 0.106 0.000 1.156 185 G CA 1.396 46.492 45.100 -0.007 0.000 0.766 185 G HN 0.414 nan 8.290 nan 0.000 0.583 186 A N 0.317 123.207 122.820 0.117 0.000 1.902 186 A HA 0.095 4.415 4.320 0.001 0.000 0.217 186 A C 2.488 180.149 177.584 0.129 0.000 1.181 186 A CA 1.477 53.587 52.037 0.121 0.000 0.623 186 A CB -0.377 18.675 19.000 0.086 0.000 0.818 186 A HN 0.384 nan 8.150 nan 0.000 0.443 187 L N -0.755 120.554 121.223 0.143 0.000 2.109 187 L HA -0.117 4.223 4.340 0.001 0.000 0.207 187 L C 2.464 179.514 176.870 0.300 0.000 1.086 187 L CA 0.952 55.920 54.840 0.213 0.000 0.760 187 L CB -0.505 41.673 42.059 0.198 0.000 0.910 187 L HN 0.363 nan 8.230 nan 0.000 0.437 188 I N 0.277 120.977 120.570 0.216 0.000 2.163 188 I HA -0.325 3.846 4.170 0.001 0.000 0.243 188 I C 2.835 178.995 176.117 0.071 0.000 1.085 188 I CA 1.267 62.652 61.300 0.141 0.000 1.347 188 I CB -0.531 37.372 38.000 -0.162 0.000 1.044 188 I HN 0.209 nan 8.210 nan 0.000 0.408 189 A N 0.805 123.709 122.820 0.140 0.000 1.997 189 A HA -0.257 4.064 4.320 0.001 0.000 0.221 189 A C 2.328 179.971 177.584 0.099 0.000 1.172 189 A CA 1.879 54.046 52.037 0.216 0.000 0.645 189 A CB -0.659 18.488 19.000 0.244 0.000 0.813 189 A HN 0.420 nan 8.150 nan 0.000 0.454 190 R N -0.929 119.614 120.500 0.072 0.000 2.276 190 R HA 0.128 4.469 4.340 0.001 0.000 0.196 190 R C 0.728 176.999 176.300 -0.047 0.000 0.961 190 R CA 0.642 56.756 56.100 0.024 0.000 1.024 190 R CB -0.195 30.128 30.300 0.037 0.000 0.940 190 R HN 0.568 nan 8.270 nan 0.000 0.480 191 V N -1.086 118.763 119.914 -0.109 0.000 3.302 191 V HA 0.287 4.407 4.120 0.001 0.000 0.316 191 V C 0.112 176.123 176.094 -0.139 0.000 1.111 191 V CA -0.658 61.493 62.300 -0.249 0.000 1.029 191 V CB 1.649 33.105 31.823 -0.613 0.000 1.170 191 V HN 0.136 nan 8.190 nan 0.000 0.452 192 D N -1.382 118.928 120.400 -0.150 0.000 2.469 192 D HA 0.187 4.828 4.640 0.001 0.000 0.215 192 D C 0.044 176.472 176.300 0.214 0.000 1.154 192 D CA -0.047 53.979 54.000 0.043 0.000 0.832 192 D CB 0.297 41.156 40.800 0.098 0.000 1.008 192 D HN 0.855 nan 8.370 nan 0.000 0.506 193 W N -0.212 121.128 121.300 0.066 0.000 3.213 193 W HA 0.675 5.335 4.660 0.001 0.000 0.318 193 W C -2.276 174.353 176.519 0.184 0.000 1.248 193 W CA -1.210 56.239 57.345 0.174 0.000 1.187 193 W CB 0.561 30.189 29.460 0.281 0.000 1.403 193 W HN -0.325 nan 8.180 nan 0.000 0.556 194 V N 2.140 122.433 119.914 0.632 0.000 2.760 194 V HA 0.416 4.536 4.120 0.001 0.000 0.309 194 V C -0.331 176.141 176.094 0.629 0.000 1.077 194 V CA -0.627 61.976 62.300 0.505 0.000 0.910 194 V CB 1.736 33.804 31.823 0.407 0.000 1.008 194 V HN 0.586 nan 8.190 nan 0.000 0.424 195 S N 4.491 120.523 115.700 0.554 0.000 2.433 195 S HA 0.560 5.030 4.470 0.001 0.000 0.310 195 S C 0.277 175.050 174.600 0.289 0.000 1.097 195 S CA -0.594 57.876 58.200 0.450 0.000 1.103 195 S CB 0.913 64.355 63.200 0.403 0.000 0.992 195 S HN 0.628 nan 8.310 nan 0.000 0.469 196 L N 4.720 126.086 121.223 0.238 0.000 2.612 196 L HA 0.325 4.665 4.340 0.001 0.000 0.230 196 L C 1.612 178.621 176.870 0.231 0.000 1.140 196 L CA 0.321 55.276 54.840 0.190 0.000 0.896 196 L CB -1.157 40.998 42.059 0.159 0.000 1.065 196 L HN 1.108 nan 8.230 nan 0.000 0.447 197 G N 0.013 108.973 108.800 0.268 0.000 2.601 197 G HA2 -0.170 3.791 3.960 0.001 0.000 0.252 197 G HA3 -0.170 3.791 3.960 0.001 0.000 0.252 197 G C 0.159 175.287 174.900 0.380 0.000 1.294 197 G CA -0.402 44.946 45.100 0.413 0.000 0.912 197 G HN 0.445 nan 8.290 nan 0.000 0.574 198 G N -3.071 106.060 108.800 0.551 0.000 3.211 198 G HA2 0.705 4.666 3.960 0.001 0.000 0.167 198 G HA3 0.705 4.666 3.960 0.001 0.000 0.167 198 G C 1.488 176.505 174.900 0.194 0.000 1.212 198 G CA 1.142 46.447 45.100 0.342 0.000 0.928 198 G HN 2.605 nan 8.290 nan 0.000 0.607 199 G N -1.162 107.743 108.800 0.176 0.000 2.189 199 G HA2 -0.247 3.714 3.960 0.001 0.000 0.267 199 G HA3 -0.247 3.714 3.960 0.001 0.000 0.267 199 G C 0.226 175.159 174.900 0.055 0.000 0.975 199 G CA 0.679 45.827 45.100 0.081 0.000 0.644 199 G HN 0.779 nan 8.290 nan 0.000 0.537 200 I N 0.608 121.207 120.570 0.048 0.000 2.328 200 I HA 0.265 4.436 4.170 0.001 0.000 0.287 200 I C 0.613 176.639 176.117 -0.151 0.000 1.012 200 I CA -0.823 60.472 61.300 -0.010 0.000 1.195 200 I CB 1.263 39.232 38.000 -0.051 0.000 1.350 200 I HN 0.048 nan 8.210 nan 0.000 0.464 201 H N 7.515 126.397 119.070 -0.313 0.000 2.640 201 H HA 0.114 4.670 4.556 0.001 0.000 0.220 201 H C 0.699 175.515 175.328 -0.854 0.000 1.852 201 H CA -0.123 55.650 56.048 -0.459 0.000 1.275 201 H CB 0.277 29.902 29.762 -0.229 0.000 1.675 201 H HN 0.735 nan 8.280 nan 0.000 0.523 202 F N 0.005 119.277 119.950 -1.131 0.000 2.748 202 F HA 0.036 4.564 4.527 0.001 0.000 0.299 202 F C 1.861 177.226 175.800 -0.726 0.000 1.154 202 F CA 0.428 57.508 58.000 -1.533 0.000 1.446 202 F CB -0.296 37.808 39.000 -1.492 0.000 1.112 202 F HN 0.055 nan 8.300 nan 0.000 0.584 203 T N -2.212 111.782 114.554 -0.933 0.000 3.129 203 T HA 0.333 4.684 4.350 0.001 0.000 0.251 203 T C 1.179 175.665 174.700 -0.358 0.000 1.117 203 T CA 0.172 61.930 62.100 -0.570 0.000 1.034 203 T CB -0.738 67.738 68.868 -0.654 0.000 0.968 203 T HN 0.342 nan 8.240 nan 0.000 0.526 204 G N 1.196 109.831 108.800 -0.275 0.000 2.544 204 G HA2 0.342 4.303 3.960 0.001 0.000 0.242 204 G HA3 0.342 4.303 3.960 0.001 0.000 0.242 204 G C -0.637 174.290 174.900 0.044 0.000 1.247 204 G CA -0.615 44.502 45.100 0.029 0.000 0.840 204 G HN 0.276 nan 8.290 nan 0.000 0.578 205 D N 0.796 121.224 120.400 0.046 0.000 2.424 205 D HA 0.185 4.825 4.640 0.001 0.000 0.244 205 D C 0.550 176.891 176.300 0.068 0.000 1.134 205 D CA 0.385 54.406 54.000 0.035 0.000 0.881 205 D CB 0.974 41.785 40.800 0.018 0.000 1.191 205 D HN 0.461 nan 8.370 nan 0.000 0.445 206 D N 0.062 120.498 120.400 0.059 0.000 2.876 206 D HA -0.246 4.394 4.640 0.001 0.000 0.196 206 D C 0.039 176.388 176.300 0.081 0.000 1.014 206 D CA 0.524 54.557 54.000 0.055 0.000 1.012 206 D CB -1.593 39.233 40.800 0.043 0.000 1.080 206 D HN 0.529 nan 8.370 nan 0.000 0.438 207 Y N 2.016 122.313 120.300 -0.004 0.000 2.497 207 Y HA 0.283 4.833 4.550 0.001 0.000 0.334 207 Y C -1.611 174.274 175.900 -0.026 0.000 1.199 207 Y CA -0.795 57.302 58.100 -0.005 0.000 1.425 207 Y CB 0.763 39.209 38.460 -0.023 0.000 1.291 207 Y HN -0.212 nan 8.280 nan 0.000 0.562 208 P HA 0.055 nan 4.420 nan 0.000 0.237 208 P C 0.505 177.736 177.300 -0.114 0.000 1.788 208 P CA 0.249 63.194 63.100 -0.259 0.000 1.061 208 P CB 0.100 31.538 31.700 -0.438 0.000 1.967 209 V N 0.721 120.716 119.914 0.135 0.000 2.568 209 V HA -0.221 3.900 4.120 0.001 0.000 0.253 209 V C 1.751 178.000 176.094 0.258 0.000 1.072 209 V CA 1.934 64.412 62.300 0.297 0.000 1.084 209 V CB -0.544 31.427 31.823 0.247 0.000 0.676 209 V HN 0.384 nan 8.190 nan 0.000 0.469 210 D N -0.138 120.338 120.400 0.127 0.000 2.201 210 D HA 0.039 4.680 4.640 0.001 0.000 0.209 210 D C 2.282 178.579 176.300 -0.006 0.000 0.961 210 D CA 1.261 55.317 54.000 0.094 0.000 0.861 210 D CB -0.030 40.828 40.800 0.097 0.000 0.997 210 D HN 0.410 nan 8.370 nan 0.000 0.486 211 A N 1.413 124.163 122.820 -0.116 0.000 1.873 211 A HA -0.234 4.087 4.320 0.001 0.000 0.218 211 A C 2.086 179.517 177.584 -0.255 0.000 1.193 211 A CA 1.400 53.289 52.037 -0.246 0.000 0.629 211 A CB -1.193 17.508 19.000 -0.499 0.000 0.826 211 A HN 0.274 nan 8.150 nan 0.000 0.447 212 F N 1.327 120.978 119.950 -0.498 0.000 2.126 212 F HA -0.158 4.369 4.527 0.001 0.000 0.299 212 F C 2.502 178.333 175.800 0.052 0.000 1.096 212 F CA 1.871 59.805 58.000 -0.109 0.000 1.255 212 F CB -0.459 38.574 39.000 0.055 0.000 0.997 212 F HN 0.190 nan 8.300 nan 0.000 0.479 213 S N 0.488 116.132 115.700 -0.093 0.000 2.370 213 S HA -0.192 4.279 4.470 0.001 0.000 0.226 213 S C 2.301 176.832 174.600 -0.115 0.000 1.033 213 S CA 1.163 59.260 58.200 -0.170 0.000 1.011 213 S CB -0.868 62.308 63.200 -0.040 0.000 0.852 213 S HN 0.565 nan 8.310 nan 0.000 0.457 214 A N 1.414 124.210 122.820 -0.039 0.000 1.930 214 A HA -0.040 4.281 4.320 0.001 0.000 0.217 214 A C 2.046 179.659 177.584 0.049 0.000 1.175 214 A CA 1.623 53.663 52.037 0.006 0.000 0.627 214 A CB -0.430 18.584 19.000 0.022 0.000 0.815 214 A HN 0.350 nan 8.150 nan 0.000 0.443 215 R N 0.072 120.630 120.500 0.098 0.000 2.115 215 R HA 0.083 4.424 4.340 0.001 0.000 0.226 215 R C 1.792 178.169 176.300 0.128 0.000 1.100 215 R CA 1.245 57.460 56.100 0.191 0.000 0.980 215 R CB -0.735 29.823 30.300 0.429 0.000 0.875 215 R HN 0.507 nan 8.270 nan 0.000 0.445 216 L N -0.030 121.174 121.223 -0.032 0.000 2.017 216 L HA -0.129 4.212 4.340 0.001 0.000 0.208 216 L C 2.638 179.542 176.870 0.055 0.000 1.073 216 L CA 1.439 56.243 54.840 -0.061 0.000 0.745 216 L CB -0.481 41.390 42.059 -0.313 0.000 0.894 216 L HN 0.197 nan 8.230 nan 0.000 0.432 217 R N 0.005 120.514 120.500 0.015 0.000 2.096 217 R HA -0.212 4.129 4.340 0.001 0.000 0.240 217 R C 2.302 178.649 176.300 0.079 0.000 1.139 217 R CA 1.756 57.877 56.100 0.036 0.000 0.952 217 R CB -0.548 29.756 30.300 0.008 0.000 0.854 217 R HN 0.396 nan 8.270 nan 0.000 0.436 218 A N 0.164 123.042 122.820 0.097 0.000 1.930 218 A HA -0.166 4.155 4.320 0.001 0.000 0.217 218 A C 1.951 179.611 177.584 0.127 0.000 1.175 218 A CA 0.940 53.030 52.037 0.088 0.000 0.627 218 A CB -0.561 18.491 19.000 0.087 0.000 0.815 218 A HN 0.367 nan 8.150 nan 0.000 0.443 219 F N 0.743 120.745 119.950 0.087 0.000 2.113 219 F HA -0.124 4.403 4.527 0.001 0.000 0.297 219 F C 2.734 178.661 175.800 0.211 0.000 1.103 219 F CA 1.865 59.978 58.000 0.188 0.000 1.248 219 F CB -0.283 38.829 39.000 0.187 0.000 0.999 219 F HN 0.246 nan 8.300 nan 0.000 0.475 220 S N -0.367 115.545 115.700 0.353 0.000 2.402 220 S HA -0.174 4.296 4.470 0.001 0.000 0.229 220 S C 1.788 176.437 174.600 0.081 0.000 1.021 220 S CA 1.714 60.054 58.200 0.233 0.000 0.974 220 S CB -0.565 62.746 63.200 0.185 0.000 0.800 220 S HN 0.447 nan 8.310 nan 0.000 0.484 221 D N 1.169 121.589 120.400 0.034 0.000 2.085 221 D HA -0.042 4.598 4.640 0.001 0.000 0.199 221 D C 2.150 178.389 176.300 -0.102 0.000 0.981 221 D CA 1.013 55.000 54.000 -0.022 0.000 0.834 221 D CB -0.515 40.273 40.800 -0.020 0.000 0.992 221 D HN 0.439 nan 8.370 nan 0.000 0.457 222 R N -0.327 120.054 120.500 -0.199 0.000 2.112 222 R HA -0.214 4.126 4.340 0.001 0.000 0.242 222 R C 1.789 177.792 176.300 -0.495 0.000 1.137 222 R CA 1.600 57.447 56.100 -0.422 0.000 0.944 222 R CB -0.377 29.525 30.300 -0.664 0.000 0.857 222 R HN 0.262 nan 8.270 nan 0.000 0.435 223 Y N -0.632 119.533 120.300 -0.225 0.000 2.482 223 Y HA 0.294 4.845 4.550 0.001 0.000 0.270 223 Y C 1.259 177.104 175.900 -0.090 0.000 1.152 223 Y CA 0.449 58.427 58.100 -0.203 0.000 1.292 223 Y CB 0.468 38.703 38.460 -0.374 0.000 1.070 223 Y HN 0.425 nan 8.280 nan 0.000 0.528 224 G N 1.457 110.282 108.800 0.043 0.000 2.338 224 G HA2 -0.179 3.781 3.960 0.001 0.000 0.296 224 G HA3 -0.179 3.781 3.960 0.001 0.000 0.296 224 G C -0.148 174.810 174.900 0.097 0.000 1.040 224 G CA 0.433 45.566 45.100 0.056 0.000 1.004 224 G HN 0.449 nan 8.290 nan 0.000 0.509 225 V N -3.220 116.778 119.914 0.140 0.000 2.864 225 V HA 0.889 5.010 4.120 0.001 0.000 0.314 225 V C -0.011 176.205 176.094 0.203 0.000 1.073 225 V CA -1.364 61.050 62.300 0.190 0.000 0.956 225 V CB 2.096 34.064 31.823 0.240 0.000 1.023 225 V HN 0.527 nan 8.190 nan 0.000 0.435 226 Q N 2.217 122.155 119.800 0.229 0.000 2.288 226 Q HA 0.542 4.883 4.340 0.001 0.000 0.258 226 Q C -0.811 175.282 176.000 0.156 0.000 0.957 226 Q CA 0.027 55.912 55.803 0.136 0.000 0.919 226 Q CB 0.939 29.728 28.738 0.086 0.000 1.185 226 Q HN 0.786 nan 8.270 nan 0.000 0.408 227 I N 4.821 125.409 120.570 0.030 0.000 2.396 227 I HA 0.205 4.376 4.170 0.001 0.000 0.292 227 I C -0.683 175.315 176.117 -0.198 0.000 0.999 227 I CA -0.712 60.623 61.300 0.059 0.000 1.310 227 I CB 0.611 38.651 38.000 0.066 0.000 1.404 227 I HN 0.657 nan 8.210 nan 0.000 0.496 228 Y N 6.018 126.406 120.300 0.145 0.000 2.377 228 Y HA 0.549 5.100 4.550 0.001 0.000 0.339 228 Y C -0.148 175.794 175.900 0.070 0.000 1.011 228 Y CA -0.589 57.558 58.100 0.077 0.000 1.093 228 Y CB 1.455 39.960 38.460 0.076 0.000 1.201 228 Y HN 0.298 nan 8.280 nan 0.000 0.455 229 L N 2.892 124.218 121.223 0.172 0.000 2.331 229 L HA 0.493 4.834 4.340 0.001 0.000 0.275 229 L C -0.226 176.738 176.870 0.156 0.000 1.022 229 L CA -0.654 54.283 54.840 0.161 0.000 0.812 229 L CB 1.694 43.826 42.059 0.121 0.000 1.257 229 L HN 0.630 nan 8.230 nan 0.000 0.435 230 E N 3.130 123.426 120.200 0.161 0.000 3.312 230 E HA 0.198 4.549 4.350 0.001 0.000 0.215 230 E C -2.396 174.266 176.600 0.103 0.000 1.160 230 E CA -1.618 54.838 56.400 0.094 0.000 1.267 230 E CB 0.619 30.365 29.700 0.076 0.000 1.361 230 E HN 0.299 nan 8.360 nan 0.000 0.433 231 P HA 0.024 nan 4.420 nan 0.000 0.276 231 P C 0.352 177.642 177.300 -0.017 0.000 1.253 231 P CA 0.222 63.346 63.100 0.041 0.000 0.766 231 P CB 1.839 33.529 31.700 -0.017 0.000 0.845 232 G N 3.370 112.176 108.800 0.010 0.000 2.618 232 G HA2 -0.115 3.846 3.960 0.001 0.000 0.222 232 G HA3 -0.115 3.846 3.960 0.001 0.000 0.222 232 G C 1.227 176.089 174.900 -0.064 0.000 1.520 232 G CA 0.258 45.349 45.100 -0.015 0.000 0.930 232 G HN 0.427 nan 8.290 nan 0.000 0.547 233 E N 0.751 120.965 120.200 0.023 0.000 2.114 233 E HA -0.148 4.202 4.350 0.001 0.000 0.199 233 E C 2.533 179.052 176.600 -0.134 0.000 1.008 233 E CA 1.781 58.193 56.400 0.021 0.000 0.810 233 E CB -0.527 29.274 29.700 0.169 0.000 0.739 233 E HN 0.319 nan 8.360 nan 0.000 0.456 234 A N -0.529 122.131 122.820 -0.267 0.000 2.067 234 A HA -0.096 4.225 4.320 0.001 0.000 0.219 234 A C 2.269 179.557 177.584 -0.494 0.000 1.158 234 A CA 1.483 53.170 52.037 -0.583 0.000 0.661 234 A CB -0.347 18.123 19.000 -0.883 0.000 0.801 234 A HN 0.261 nan 8.150 nan 0.000 0.452 235 S N -1.082 114.414 115.700 -0.341 0.000 2.428 235 S HA 0.002 4.473 4.470 0.001 0.000 0.230 235 S C 1.349 175.752 174.600 -0.329 0.000 1.014 235 S CA 1.318 59.340 58.200 -0.298 0.000 0.957 235 S CB -0.095 62.969 63.200 -0.227 0.000 0.784 235 S HN 0.482 nan 8.310 nan 0.000 0.499 236 I N 0.243 120.615 120.570 -0.329 0.000 4.240 236 I HA 0.153 4.324 4.170 0.001 0.000 0.331 236 I C 0.608 176.599 176.117 -0.210 0.000 1.381 236 I CA 0.182 61.263 61.300 -0.367 0.000 1.136 236 I CB 0.500 38.170 38.000 -0.550 0.000 1.137 236 I HN 0.011 nan 8.210 nan 0.000 0.411 237 T N 1.543 115.997 114.554 -0.167 0.000 2.905 237 T HA -0.036 4.314 4.350 0.001 0.000 0.299 237 T C 0.907 175.573 174.700 -0.056 0.000 1.024 237 T CA 0.754 62.817 62.100 -0.063 0.000 1.151 237 T CB -0.050 68.787 68.868 -0.052 0.000 0.987 237 T HN 0.403 nan 8.240 nan 0.000 0.535 238 K N 1.761 122.157 120.400 -0.007 0.000 3.193 238 K HA -0.213 4.108 4.320 0.001 0.000 0.294 238 K C 1.374 177.959 176.600 -0.024 0.000 1.185 238 K CA 1.017 57.301 56.287 -0.005 0.000 0.866 238 K CB -1.846 30.651 32.500 -0.005 0.000 1.227 238 K HN 0.760 nan 8.250 nan 0.000 0.467 239 S N -1.429 114.245 115.700 -0.043 0.000 2.486 239 S HA 0.043 4.513 4.470 0.001 0.000 0.220 239 S C 0.706 175.302 174.600 -0.007 0.000 1.011 239 S CA 0.393 58.561 58.200 -0.053 0.000 0.921 239 S CB 0.624 63.756 63.200 -0.113 0.000 0.785 239 S HN 0.153 nan 8.310 nan 0.000 0.517 240 T N 2.273 116.843 114.554 0.026 0.000 2.893 240 T HA 0.639 4.990 4.350 0.001 0.000 0.293 240 T C -0.676 174.087 174.700 0.105 0.000 1.027 240 T CA -0.546 61.603 62.100 0.082 0.000 0.988 240 T CB 1.944 70.884 68.868 0.120 0.000 1.043 240 T HN 0.470 nan 8.240 nan 0.000 0.461 241 T N -0.005 114.616 114.554 0.113 0.000 2.932 241 T HA 0.729 5.079 4.350 0.001 0.000 0.289 241 T C -0.902 173.867 174.700 0.115 0.000 1.039 241 T CA -0.970 61.186 62.100 0.092 0.000 1.024 241 T CB 1.409 70.283 68.868 0.011 0.000 1.090 241 T HN 0.359 nan 8.240 nan 0.000 0.496 242 L N 2.129 123.410 121.223 0.096 0.000 2.262 242 L HA 0.473 4.814 4.340 0.001 0.000 0.288 242 L C -0.441 176.308 176.870 -0.201 0.000 1.035 242 L CA -0.421 54.405 54.840 -0.023 0.000 0.820 242 L CB 0.501 42.620 42.059 0.100 0.000 1.204 242 L HN 0.599 nan 8.230 nan 0.000 0.424 243 E N 5.156 125.089 120.200 -0.444 0.000 2.223 243 E HA 0.438 4.789 4.350 0.001 0.000 0.282 243 E C -0.363 175.933 176.600 -0.507 0.000 1.046 243 E CA -0.058 55.989 56.400 -0.587 0.000 0.857 243 E CB 1.654 30.739 29.700 -1.025 0.000 1.055 243 E HN 0.498 nan 8.360 nan 0.000 0.409 244 V N 0.110 119.787 119.914 -0.395 0.000 3.141 244 V HA 0.738 4.858 4.120 0.001 0.000 0.312 244 V C -0.139 175.810 176.094 -0.241 0.000 1.157 244 V CA -0.772 61.359 62.300 -0.281 0.000 1.041 244 V CB 2.289 33.982 31.823 -0.217 0.000 1.071 244 V HN 0.485 nan 8.190 nan 0.000 0.441 245 T N 1.208 115.666 114.554 -0.160 0.000 2.885 245 T HA 0.643 4.994 4.350 0.001 0.000 0.285 245 T C -0.450 174.180 174.700 -0.116 0.000 1.019 245 T CA -0.412 61.608 62.100 -0.134 0.000 1.010 245 T CB 1.734 70.553 68.868 -0.083 0.000 1.022 245 T HN 0.750 nan 8.240 nan 0.000 0.466 246 V N 3.839 123.673 119.914 -0.133 0.000 2.583 246 V HA 0.240 4.361 4.120 0.001 0.000 0.287 246 V C 0.790 176.847 176.094 -0.062 0.000 1.051 246 V CA 0.064 62.299 62.300 -0.108 0.000 1.010 246 V CB 0.898 32.622 31.823 -0.165 0.000 0.988 246 V HN 0.787 nan 8.190 nan 0.000 0.478 247 L N 2.119 123.327 121.223 -0.025 0.000 2.609 247 L HA 0.461 4.801 4.340 0.001 0.000 0.230 247 L C 0.180 177.052 176.870 0.004 0.000 1.064 247 L CA 0.411 55.247 54.840 -0.006 0.000 0.873 247 L CB 0.477 42.544 42.059 0.013 0.000 1.139 247 L HN 0.614 nan 8.230 nan 0.000 0.490 248 D N -1.772 118.637 120.400 0.015 0.000 2.609 248 D HA 0.392 5.033 4.640 0.001 0.000 0.239 248 D C -1.153 175.176 176.300 0.050 0.000 1.229 248 D CA -0.059 53.959 54.000 0.030 0.000 0.808 248 D CB 2.543 43.367 40.800 0.039 0.000 1.448 248 D HN -0.317 nan 8.370 nan 0.000 0.433 249 T N 1.450 116.042 114.554 0.064 0.000 2.876 249 T HA 0.788 5.139 4.350 0.001 0.000 0.289 249 T C -0.936 173.832 174.700 0.113 0.000 1.014 249 T CA -0.443 61.723 62.100 0.110 0.000 0.986 249 T CB 0.759 69.690 68.868 0.105 0.000 1.021 249 T HN 0.235 nan 8.240 nan 0.000 0.458 250 L N 2.285 123.592 121.223 0.141 0.000 2.506 250 L HA 0.468 4.809 4.340 0.001 0.000 0.257 250 L C -1.764 175.200 176.870 0.155 0.000 0.964 250 L CA -1.069 53.843 54.840 0.120 0.000 0.836 250 L CB 2.501 44.607 42.059 0.079 0.000 1.384 250 L HN 0.682 nan 8.230 nan 0.000 0.410 251 Y N 2.094 122.405 120.300 0.018 0.000 2.575 251 Y HA 0.473 5.023 4.550 0.001 0.000 0.326 251 Y C 0.295 176.197 175.900 0.002 0.000 0.979 251 Y CA -0.341 57.759 58.100 -0.001 0.000 1.286 251 Y CB 0.720 39.175 38.460 -0.007 0.000 1.093 251 Y HN 0.726 nan 8.280 nan 0.000 0.501 255 N N 0.900 119.567 118.700 -0.055 0.000 2.472 255 N HA 0.424 5.164 4.740 0.001 0.000 0.277 255 N C -0.703 174.766 175.510 -0.068 0.000 1.081 255 N CA -0.219 52.764 53.050 -0.113 0.000 0.973 255 N CB 0.799 38.979 38.487 -0.513 0.000 1.105 255 N HN 0.284 nan 8.380 nan 0.000 0.470 256 L N 1.382 122.646 121.223 0.069 0.000 2.365 256 L HA 0.707 5.048 4.340 0.001 0.000 0.273 256 L C -0.318 176.729 176.870 0.296 0.000 1.000 256 L CA -0.794 54.156 54.840 0.183 0.000 0.819 256 L CB 1.915 44.034 42.059 0.099 0.000 1.284 256 L HN 0.459 nan 8.230 nan 0.000 0.418 257 A N 4.048 127.056 122.820 0.314 0.000 2.374 257 A HA 0.770 5.090 4.320 0.001 0.000 0.305 257 A C -0.941 176.736 177.584 0.155 0.000 1.053 257 A CA -0.512 51.645 52.037 0.200 0.000 0.726 257 A CB 1.212 20.258 19.000 0.077 0.000 1.229 257 A HN 0.472 nan 8.150 nan 0.000 0.431 258 I N 3.515 124.150 120.570 0.108 0.000 2.331 258 I HA 0.449 4.619 4.170 0.001 0.000 0.292 258 I C 0.427 176.590 176.117 0.077 0.000 0.998 258 I CA -0.410 60.958 61.300 0.113 0.000 1.267 258 I CB 0.805 38.860 38.000 0.091 0.000 1.386 258 I HN 0.524 nan 8.210 nan 0.000 0.476 259 V N 2.599 122.578 119.914 0.107 0.000 2.994 259 V HA 0.542 4.663 4.120 0.001 0.000 0.318 259 V C 0.213 176.363 176.094 0.093 0.000 1.085 259 V CA -0.852 61.478 62.300 0.050 0.000 0.998 259 V CB 1.937 33.749 31.823 -0.018 0.000 1.063 259 V HN 0.761 nan 8.190 nan 0.000 0.447 260 D N 1.068 121.499 120.400 0.051 0.000 3.008 260 D HA 0.378 5.019 4.640 0.001 0.000 0.242 260 D C 0.098 176.485 176.300 0.145 0.000 1.222 260 D CA 0.316 54.364 54.000 0.079 0.000 0.883 260 D CB 0.215 41.037 40.800 0.036 0.000 1.110 260 D HN 0.677 nan 8.370 nan 0.000 0.455 261 S N -0.949 114.898 115.700 0.246 0.000 2.727 261 S HA 0.671 5.141 4.470 0.001 0.000 0.278 261 S C -1.853 173.004 174.600 0.428 0.000 1.186 261 S CA -0.722 57.740 58.200 0.436 0.000 0.836 261 S CB 1.566 65.033 63.200 0.444 0.000 1.186 261 S HN 0.138 nan 8.310 nan 0.000 0.499 262 S N 0.616 116.507 115.700 0.318 0.000 2.603 262 S HA 0.382 4.852 4.470 0.001 0.000 0.274 262 S C 0.896 175.385 174.600 -0.185 0.000 1.168 262 S CA -0.369 57.844 58.200 0.022 0.000 0.963 262 S CB 0.760 63.917 63.200 -0.071 0.000 1.078 262 S HN 0.875 nan 8.310 nan 0.000 0.477 263 I N 2.361 122.642 120.570 -0.481 0.000 2.454 263 I HA 0.001 4.172 4.170 0.001 0.000 0.254 263 I C 1.930 177.872 176.117 -0.290 0.000 1.156 263 I CA 1.573 62.569 61.300 -0.506 0.000 1.433 263 I CB -0.208 37.365 38.000 -0.711 0.000 1.082 263 I HN 0.763 nan 8.210 nan 0.000 0.432 264 E N 1.674 121.703 120.200 -0.285 0.000 2.106 264 E HA -0.156 4.194 4.350 0.001 0.000 0.192 264 E C 2.235 178.684 176.600 -0.252 0.000 0.984 264 E CA 1.235 57.436 56.400 -0.331 0.000 0.806 264 E CB -0.052 29.279 29.700 -0.615 0.000 0.750 264 E HN 0.659 nan 8.360 nan 0.000 0.458 265 A N -0.418 122.251 122.820 -0.251 0.000 2.030 265 A HA 0.106 4.426 4.320 0.001 0.000 0.215 265 A C 0.420 177.937 177.584 -0.113 0.000 1.164 265 A CA 0.409 52.293 52.037 -0.256 0.000 0.697 265 A CB -0.143 18.581 19.000 -0.459 0.000 0.827 265 A HN 0.284 nan 8.150 nan 0.000 0.457 269 D N 0.546 120.977 120.400 0.050 0.000 2.158 269 D HA -0.126 4.514 4.640 0.001 0.000 0.197 269 D C 2.093 178.458 176.300 0.107 0.000 0.995 269 D CA 2.093 56.174 54.000 0.136 0.000 0.846 269 D CB -0.042 40.898 40.800 0.234 0.000 0.941 269 D HN 0.472 nan 8.370 nan 0.000 0.456 270 L N -0.330 120.911 121.223 0.030 0.000 2.083 270 L HA -0.148 4.192 4.340 0.001 0.000 0.209 270 L C 2.290 179.111 176.870 -0.083 0.000 1.083 270 L CA 0.512 55.341 54.840 -0.018 0.000 0.752 270 L CB -0.433 41.576 42.059 -0.082 0.000 0.899 270 L HN 0.141 nan 8.230 nan 0.000 0.433 271 L N 0.236 121.372 121.223 -0.144 0.000 2.044 271 L HA -0.123 4.218 4.340 0.001 0.000 0.205 271 L C 2.370 179.120 176.870 -0.199 0.000 1.075 271 L CA 1.582 56.314 54.840 -0.180 0.000 0.747 271 L CB -0.343 41.582 42.059 -0.222 0.000 0.903 271 L HN 0.046 nan 8.230 nan 0.000 0.435 272 I N -1.254 119.153 120.570 -0.272 0.000 2.151 272 I HA -0.350 3.821 4.170 0.001 0.000 0.243 272 I C 1.597 177.368 176.117 -0.577 0.000 1.080 272 I CA 1.638 62.644 61.300 -0.489 0.000 1.339 272 I CB -0.410 37.136 38.000 -0.757 0.000 1.039 272 I HN 0.266 nan 8.210 nan 0.000 0.409 273 Y N 0.349 120.609 120.300 -0.068 0.000 2.457 273 Y HA 0.222 4.772 4.550 0.001 0.000 0.263 273 Y C 0.392 176.259 175.900 -0.055 0.000 1.164 273 Y CA -0.600 57.465 58.100 -0.059 0.000 1.274 273 Y CB 0.092 38.517 38.460 -0.058 0.000 1.097 273 Y HN 0.014 nan 8.280 nan 0.000 0.523 274 R N 1.065 121.567 120.500 0.004 0.000 3.264 274 R HA -0.170 4.171 4.340 0.001 0.000 0.251 274 R C -0.855 175.451 176.300 0.010 0.000 0.971 274 R CA 0.403 56.492 56.100 -0.017 0.000 0.658 274 R CB -2.245 28.039 30.300 -0.026 0.000 1.095 274 R HN 0.385 nan 8.270 nan 0.000 0.443 275 E N 0.072 120.286 120.200 0.025 0.000 2.281 275 E HA 0.522 4.873 4.350 0.001 0.000 0.257 275 E C 0.555 177.162 176.600 0.012 0.000 0.971 275 E CA -0.447 55.969 56.400 0.027 0.000 0.839 275 E CB 1.465 31.196 29.700 0.052 0.000 1.238 275 E HN 0.287 nan 8.360 nan 0.000 0.412 276 T N -2.549 112.027 114.554 0.037 0.000 2.932 276 T HA 0.786 5.137 4.350 0.001 0.000 0.289 276 T C 0.185 174.984 174.700 0.165 0.000 1.039 276 T CA -0.803 61.338 62.100 0.069 0.000 1.024 276 T CB 1.749 70.636 68.868 0.032 0.000 1.090 276 T HN 0.471 nan 8.240 nan 0.000 0.496 277 A N 1.712 124.698 122.820 0.275 0.000 2.275 277 A HA 0.703 5.023 4.320 0.001 0.000 0.282 277 A C 0.039 177.891 177.584 0.447 0.000 1.275 277 A CA -0.684 51.528 52.037 0.292 0.000 0.842 277 A CB 0.200 19.253 19.000 0.088 0.000 1.280 277 A HN 0.873 nan 8.150 nan 0.000 0.508 278 K N -0.918 119.671 120.400 0.316 0.000 2.378 278 K HA 0.616 4.937 4.320 0.001 0.000 0.252 278 K C -1.621 174.946 176.600 -0.055 0.000 0.931 278 K CA -0.494 55.895 56.287 0.170 0.000 0.794 278 K CB 2.349 34.930 32.500 0.135 0.000 1.181 278 K HN 0.391 nan 8.250 nan 0.000 0.425 279 V N 3.327 123.040 119.914 -0.335 0.000 3.001 279 V HA 0.575 4.696 4.120 0.001 0.000 0.314 279 V C -0.784 175.168 176.094 -0.236 0.000 1.099 279 V CA -1.004 61.034 62.300 -0.437 0.000 0.989 279 V CB 2.004 33.293 31.823 -0.890 0.000 1.040 279 V HN 0.581 nan 8.190 nan 0.000 0.434 280 L N 3.494 124.598 121.223 -0.198 0.000 2.431 280 L HA 0.588 4.929 4.340 0.001 0.000 0.266 280 L C -2.297 174.508 176.870 -0.109 0.000 0.978 280 L CA -1.424 53.344 54.840 -0.120 0.000 0.822 280 L CB 2.579 44.591 42.059 -0.079 0.000 1.310 280 L HN 0.540 nan 8.230 nan 0.000 0.409 281 P HA 0.134 nan 4.420 nan 0.000 0.274 281 P C -0.896 176.342 177.300 -0.103 0.000 1.237 281 P CA -0.458 62.602 63.100 -0.066 0.000 0.793 281 P CB 0.925 32.603 31.700 -0.035 0.000 0.977 282 N N 1.518 120.179 118.700 -0.066 0.000 3.324 282 N HA 0.072 4.813 4.740 0.001 0.000 0.302 282 N C -0.580 174.905 175.510 -0.042 0.000 1.360 282 N CA 0.022 53.031 53.050 -0.068 0.000 1.190 282 N CB -0.226 38.286 38.487 0.042 0.000 1.462 282 N HN 0.243 nan 8.380 nan 0.000 0.532 283 E N -0.553 119.613 120.200 -0.055 0.000 2.410 283 E HA 0.750 5.101 4.350 0.001 0.000 0.269 283 E C 0.239 176.855 176.600 0.026 0.000 0.937 283 E CA -0.759 55.637 56.400 -0.006 0.000 0.793 283 E CB 1.773 31.475 29.700 0.003 0.000 1.314 283 E HN 0.334 nan 8.360 nan 0.000 0.447 284 G N 0.221 109.053 108.800 0.053 0.000 2.525 284 G HA2 -0.115 3.846 3.960 0.001 0.000 0.685 284 G HA3 -0.115 3.846 3.960 0.001 0.000 0.685 284 G C -0.329 174.627 174.900 0.094 0.000 1.290 284 G CA -0.085 45.075 45.100 0.099 0.000 0.915 284 G HN 0.694 nan 8.290 nan 0.000 0.548 285 S N -1.119 114.639 115.700 0.096 0.000 2.711 285 S HA 0.485 4.955 4.470 0.001 0.000 0.247 285 S C -0.127 174.373 174.600 -0.167 0.000 1.079 285 S CA -0.095 58.093 58.200 -0.020 0.000 1.050 285 S CB 0.217 63.370 63.200 -0.077 0.000 0.885 285 S HN 0.827 nan 8.310 nan 0.000 0.498 286 H N 1.069 120.265 119.070 0.209 0.000 2.718 286 H HA 0.544 5.101 4.556 0.001 0.000 0.295 286 H C -0.664 174.906 175.328 0.403 0.000 1.051 286 H CA -0.213 56.006 56.048 0.285 0.000 1.260 286 H CB 1.221 31.235 29.762 0.420 0.000 1.403 286 H HN 0.196 nan 8.280 nan 0.000 0.488 287 S N 3.369 119.228 115.700 0.265 0.000 2.465 287 S HA 0.323 4.793 4.470 0.001 0.000 0.279 287 S C -0.782 173.945 174.600 0.211 0.000 1.201 287 S CA -0.311 58.045 58.200 0.260 0.000 1.053 287 S CB 0.036 63.303 63.200 0.112 0.000 0.953 287 S HN 0.450 nan 8.310 nan 0.000 0.488 291 C N 3.188 122.713 119.300 0.376 0.000 2.667 291 C HA 0.928 5.389 4.460 0.001 0.000 0.323 291 C C 1.072 176.304 174.990 0.403 0.000 1.214 291 C CA -0.660 58.563 59.018 0.341 0.000 1.721 291 C CB 1.355 29.212 27.740 0.195 0.000 2.275 291 C HN 1.003 nan 8.230 nan 0.000 0.491 292 G N 0.418 109.426 108.800 0.347 0.000 2.616 292 G HA2 0.284 4.245 3.960 0.001 0.000 0.268 292 G HA3 0.284 4.245 3.960 0.001 0.000 0.268 292 G C 0.467 175.489 174.900 0.204 0.000 1.213 292 G CA -0.300 45.008 45.100 0.347 0.000 0.926 292 G HN 0.870 nan 8.290 nan 0.000 0.523 293 K N -0.303 120.206 120.400 0.181 0.000 2.487 293 K HA 0.170 4.491 4.320 0.001 0.000 0.192 293 K C 1.645 178.290 176.600 0.075 0.000 1.027 293 K CA 0.427 56.784 56.287 0.117 0.000 1.054 293 K CB -0.350 32.219 32.500 0.115 0.000 0.824 293 K HN 0.616 nan 8.250 nan 0.000 0.510 294 S N -0.334 115.422 115.700 0.093 0.000 2.614 294 S HA 0.047 4.518 4.470 0.001 0.000 0.265 294 S C 1.333 175.971 174.600 0.063 0.000 1.303 294 S CA -0.670 57.578 58.200 0.079 0.000 1.000 294 S CB 0.520 63.884 63.200 0.274 0.000 0.935 294 S HN 0.248 nan 8.310 nan 0.000 0.551 295 C N 0.518 119.839 119.300 0.034 0.000 2.440 295 C HA 0.249 4.709 4.460 0.001 0.000 0.278 295 C C 1.830 176.866 174.990 0.076 0.000 1.295 295 C CA 0.183 59.225 59.018 0.040 0.000 1.738 295 C CB -2.068 25.678 27.740 0.010 0.000 1.987 295 C HN 0.949 nan 8.230 nan 0.000 0.492 296 L N 0.986 122.293 121.223 0.139 0.000 2.573 296 L HA 0.469 4.810 4.340 0.001 0.000 0.290 296 L C 1.685 178.585 176.870 0.050 0.000 1.247 296 L CA 0.793 55.700 54.840 0.111 0.000 0.876 296 L CB -0.962 41.176 42.059 0.132 0.000 1.123 296 L HN 0.517 nan 8.230 nan 0.000 0.505 297 A N 2.751 125.586 122.820 0.025 0.000 1.873 297 A HA 0.181 4.502 4.320 0.001 0.000 0.215 297 A C 2.293 179.873 177.584 -0.007 0.000 1.186 297 A CA 1.702 53.744 52.037 0.008 0.000 0.616 297 A CB -0.903 18.096 19.000 -0.000 0.000 0.823 297 A HN 2.101 nan 8.150 nan 0.000 0.442 298 G N -0.701 108.082 108.800 -0.028 0.000 3.279 298 G HA2 0.141 4.102 3.960 0.001 0.000 0.230 298 G HA3 0.141 4.102 3.960 0.001 0.000 0.230 298 G C 0.085 174.935 174.900 -0.083 0.000 1.230 298 G CA 0.421 45.488 45.100 -0.054 0.000 0.891 298 G HN 0.345 nan 8.290 nan 0.000 0.518 299 D N 1.499 121.863 120.400 -0.059 0.000 2.608 299 D HA 0.153 4.793 4.640 0.001 0.000 0.224 299 D C 0.116 176.364 176.300 -0.086 0.000 1.123 299 D CA -0.095 53.848 54.000 -0.095 0.000 1.030 299 D CB 0.198 40.992 40.800 -0.009 0.000 1.093 299 D HN 0.145 nan 8.370 nan 0.000 0.497 300 V N 0.097 119.927 119.914 -0.139 0.000 2.577 300 V HA 0.431 4.551 4.120 0.001 0.000 0.303 300 V C 0.655 176.672 176.094 -0.128 0.000 1.042 300 V CA -0.831 61.446 62.300 -0.039 0.000 0.872 300 V CB 1.248 33.074 31.823 0.006 0.000 0.998 300 V HN 0.027 nan 8.190 nan 0.000 0.423 301 F N 3.793 123.754 119.950 0.017 0.000 2.206 301 F HA 0.598 5.125 4.527 0.001 0.000 0.298 301 F C 1.652 177.496 175.800 0.074 0.000 1.090 301 F CA 1.594 59.568 58.000 -0.043 0.000 1.323 301 F CB 0.128 39.017 39.000 -0.185 0.000 1.028 301 F HN 1.060 nan 8.300 nan 0.000 0.492 302 G N -0.539 108.415 108.800 0.256 0.000 2.339 302 G HA2 0.157 4.118 3.960 0.001 0.000 0.302 302 G HA3 0.157 4.118 3.960 0.001 0.000 0.302 302 G C -1.655 172.996 174.900 -0.414 0.000 1.425 302 G CA -1.079 43.899 45.100 -0.202 0.000 0.899 302 G HN -0.069 nan 8.290 nan 0.000 0.619 303 E N 0.086 119.937 120.200 -0.582 0.000 2.130 303 E HA 0.556 4.907 4.350 0.001 0.000 0.284 303 E C -0.995 175.245 176.600 -0.599 0.000 1.018 303 E CA -0.112 56.088 56.400 -0.333 0.000 0.817 303 E CB 1.238 30.846 29.700 -0.154 0.000 1.078 303 E HN 0.253 nan 8.360 nan 0.000 0.396 304 F N 0.850 120.909 119.950 0.180 0.000 2.611 304 F HA 0.464 4.992 4.527 0.001 0.000 0.324 304 F C 0.549 176.306 175.800 -0.072 0.000 1.061 304 F CA -1.074 56.911 58.000 -0.025 0.000 0.954 304 F CB 1.329 40.198 39.000 -0.218 0.000 1.301 304 F HN 0.120 nan 8.300 nan 0.000 0.482 305 R N 0.757 121.242 120.500 -0.025 0.000 2.404 305 R HA 0.665 5.006 4.340 0.001 0.000 0.291 305 R C -1.631 174.415 176.300 -0.424 0.000 1.025 305 R CA -0.382 55.691 56.100 -0.045 0.000 0.991 305 R CB 0.878 31.185 30.300 0.012 0.000 1.053 305 R HN 0.438 nan 8.270 nan 0.000 0.479 306 F N -0.764 119.320 119.950 0.223 0.000 2.613 306 F HA 0.419 4.947 4.527 0.001 0.000 0.314 306 F C 0.724 176.631 175.800 0.179 0.000 1.075 306 F CA -0.823 57.265 58.000 0.146 0.000 0.945 306 F CB 1.830 40.886 39.000 0.093 0.000 1.310 306 F HN 0.544 nan 8.300 nan 0.000 0.467 307 A N 0.022 123.022 122.820 0.300 0.000 1.984 307 A HA 0.240 4.561 4.320 0.001 0.000 0.214 307 A C -0.027 177.707 177.584 0.251 0.000 1.173 307 A CA 0.813 52.987 52.037 0.227 0.000 0.673 307 A CB -0.286 18.793 19.000 0.131 0.000 0.830 307 A HN 0.705 nan 8.150 nan 0.000 0.453 308 E N 0.043 120.329 120.200 0.144 0.000 2.238 308 E HA 0.408 4.759 4.350 0.001 0.000 0.267 308 E C -0.663 175.804 176.600 -0.221 0.000 0.887 308 E CA -0.760 55.611 56.400 -0.049 0.000 0.769 308 E CB 1.114 30.783 29.700 -0.052 0.000 1.187 308 E HN 0.331 nan 8.360 nan 0.000 0.416 309 E N 2.361 122.240 120.200 -0.535 0.000 2.900 309 E HA -0.135 4.216 4.350 0.001 0.000 0.259 309 E C -0.551 175.904 176.600 -0.240 0.000 0.918 309 E CA 0.265 56.450 56.400 -0.357 0.000 0.960 309 E CB 0.438 29.968 29.700 -0.282 0.000 0.908 309 E HN 0.426 nan 8.360 nan 0.000 0.511 310 L N 4.934 125.957 121.223 -0.334 0.000 2.349 310 L HA 0.209 4.550 4.340 0.001 0.000 0.275 310 L C 0.164 176.892 176.870 -0.236 0.000 1.115 310 L CA 0.121 54.669 54.840 -0.487 0.000 0.820 310 L CB 0.699 42.156 42.059 -1.002 0.000 1.135 310 L HN 0.432 nan 8.230 nan 0.000 0.445 311 K N 1.833 122.109 120.400 -0.206 0.000 2.318 311 K HA 0.453 4.774 4.320 0.001 0.000 0.249 311 K C -1.008 175.523 176.600 -0.116 0.000 0.942 311 K CA -0.951 55.265 56.287 -0.118 0.000 0.808 311 K CB 2.291 34.734 32.500 -0.094 0.000 1.189 311 K HN 0.140 nan 8.250 nan 0.000 0.428 312 V N 2.324 122.195 119.914 -0.072 0.000 2.625 312 V HA 0.045 4.166 4.120 0.001 0.000 0.305 312 V C 1.387 177.440 176.094 -0.068 0.000 1.055 312 V CA 2.012 64.276 62.300 -0.060 0.000 1.209 312 V CB -0.119 31.685 31.823 -0.031 0.000 0.877 312 V HN 1.143 nan 8.190 nan 0.000 0.489 313 G N 3.744 112.498 108.800 -0.076 0.000 2.238 313 G HA2 -0.162 3.798 3.960 0.001 0.000 0.217 313 G HA3 -0.162 3.798 3.960 0.001 0.000 0.217 313 G C -0.103 174.739 174.900 -0.097 0.000 0.996 313 G CA -0.078 44.979 45.100 -0.072 0.000 0.632 313 G HN 0.654 nan 8.290 nan 0.000 0.503 314 D N 0.536 120.856 120.400 -0.134 0.000 2.341 314 D HA 0.546 5.187 4.640 0.001 0.000 0.245 314 D C 0.692 176.881 176.300 -0.186 0.000 1.106 314 D CA 0.017 53.917 54.000 -0.167 0.000 0.905 314 D CB 1.206 41.871 40.800 -0.226 0.000 1.202 314 D HN 0.437 nan 8.370 nan 0.000 0.426 315 R N 1.752 122.145 120.500 -0.179 0.000 2.346 315 R HA 0.567 4.907 4.340 0.001 0.000 0.311 315 R C -1.187 174.964 176.300 -0.247 0.000 0.983 315 R CA -0.306 55.677 56.100 -0.194 0.000 0.880 315 R CB 0.348 30.560 30.300 -0.146 0.000 1.100 315 R HN 0.422 nan 8.270 nan 0.000 0.453 316 I N 2.792 123.163 120.570 -0.332 0.000 2.498 316 I HA 0.312 4.482 4.170 0.001 0.000 0.290 316 I C -0.647 175.122 176.117 -0.581 0.000 1.032 316 I CA -0.680 60.351 61.300 -0.449 0.000 1.073 316 I CB 2.598 40.265 38.000 -0.554 0.000 1.251 316 I HN 0.658 nan 8.210 nan 0.000 0.426 317 S N 5.972 121.351 115.700 -0.534 0.000 2.520 317 S HA 0.503 4.974 4.470 0.001 0.000 0.324 317 S C -0.529 173.771 174.600 -0.500 0.000 1.069 317 S CA -0.550 57.380 58.200 -0.450 0.000 1.121 317 S CB 0.137 63.189 63.200 -0.246 0.000 0.971 317 S HN 0.216 nan 8.310 nan 0.000 0.463 318 F N 2.758 122.611 119.950 -0.162 0.000 2.467 318 F HA 0.265 4.792 4.527 0.001 0.000 0.362 318 F C 1.222 176.998 175.800 -0.040 0.000 1.090 318 F CA -0.418 57.519 58.000 -0.104 0.000 1.202 318 F CB 0.476 39.452 39.000 -0.040 0.000 1.113 318 F HN 0.361 nan 8.300 nan 0.000 0.541 319 Q N 1.200 121.088 119.800 0.145 0.000 2.256 319 Q HA 0.098 4.439 4.340 0.001 0.000 0.232 319 Q C 0.080 176.155 176.000 0.125 0.000 0.965 319 Q CA -0.445 55.409 55.803 0.086 0.000 0.908 319 Q CB 0.613 29.373 28.738 0.037 0.000 1.209 319 Q HN 0.632 nan 8.270 nan 0.000 0.489 320 D N 0.155 120.610 120.400 0.093 0.000 2.735 320 D HA -0.206 4.434 4.640 0.001 0.000 0.235 320 D C -0.447 175.935 176.300 0.136 0.000 1.175 320 D CA 0.934 54.991 54.000 0.094 0.000 0.683 320 D CB -0.746 40.103 40.800 0.081 0.000 1.008 320 D HN 0.629 nan 8.370 nan 0.000 0.416 321 A N -0.052 122.868 122.820 0.167 0.000 2.460 321 A HA 0.617 4.938 4.320 0.001 0.000 0.258 321 A C 1.948 179.652 177.584 0.201 0.000 1.300 321 A CA 0.754 52.927 52.037 0.226 0.000 0.913 321 A CB 0.295 19.485 19.000 0.317 0.000 1.031 321 A HN 0.467 nan 8.150 nan 0.000 0.512 322 A N -0.086 122.818 122.820 0.141 0.000 1.935 322 A HA 0.425 4.745 4.320 0.001 0.000 0.214 322 A C 1.524 179.207 177.584 0.165 0.000 1.178 322 A CA 0.945 53.071 52.037 0.148 0.000 0.640 322 A CB -0.565 18.483 19.000 0.080 0.000 0.825 322 A HN 0.730 nan 8.150 nan 0.000 0.447 323 G N -2.674 106.195 108.800 0.115 0.000 2.370 323 G HA2 0.405 4.366 3.960 0.001 0.000 0.272 323 G HA3 0.405 4.366 3.960 0.001 0.000 0.272 323 G C -0.079 174.911 174.900 0.151 0.000 1.208 323 G CA -0.211 44.925 45.100 0.061 0.000 0.856 323 G HN 0.439 nan 8.290 nan 0.000 0.500 324 Y N -0.295 120.070 120.300 0.108 0.000 4.324 324 Y HA -0.301 4.250 4.550 0.001 0.000 0.224 324 Y C 1.686 177.627 175.900 0.068 0.000 1.113 324 Y CA 1.056 59.207 58.100 0.084 0.000 1.887 324 Y CB -2.501 36.015 38.460 0.094 0.000 1.602 324 Y HN 0.904 nan 8.280 nan 0.000 0.654 328 K N 2.027 122.429 120.400 0.003 0.000 2.589 328 K HA 0.404 4.725 4.320 0.001 0.000 0.198 328 K C 0.270 176.870 176.600 -0.001 0.000 1.114 328 K CA -0.462 55.837 56.287 0.020 0.000 1.070 328 K CB 0.568 33.103 32.500 0.059 0.000 0.860 328 K HN 0.622 nan 8.250 nan 0.000 0.536 329 K N 1.667 122.052 120.400 -0.025 0.000 2.355 329 K HA 0.129 4.450 4.320 0.001 0.000 0.270 329 K C -0.620 175.903 176.600 -0.129 0.000 1.003 329 K CA -0.233 56.033 56.287 -0.035 0.000 0.957 329 K CB 0.237 32.720 32.500 -0.028 0.000 0.939 329 K HN 0.324 nan 8.250 nan 0.000 0.482 330 N N 0.268 118.886 118.700 -0.136 0.000 2.972 330 N HA 0.269 5.009 4.740 0.001 0.000 0.262 330 N C -1.310 174.103 175.510 -0.162 0.000 1.478 330 N CA -1.147 51.819 53.050 -0.140 0.000 0.841 330 N CB 0.523 39.019 38.487 0.016 0.000 1.512 330 N HN 0.711 nan 8.380 nan 0.000 0.548 331 W N -0.545 120.845 121.300 0.151 0.000 3.194 331 W HA 0.397 5.058 4.660 0.001 0.000 0.408 331 W C -0.266 176.375 176.519 0.203 0.000 1.072 331 W CA -0.850 56.611 57.345 0.193 0.000 1.953 331 W CB 0.063 29.700 29.460 0.294 0.000 1.091 331 W HN 0.320 nan 8.180 nan 0.000 0.699 332 F N 2.623 122.689 119.950 0.194 0.000 2.604 332 F HA -0.130 4.397 4.527 0.001 0.000 0.393 332 F C 1.065 176.929 175.800 0.107 0.000 1.043 332 F CA 0.705 58.773 58.000 0.114 0.000 1.227 332 F CB 0.286 39.291 39.000 0.008 0.000 1.016 332 F HN 0.144 nan 8.300 nan 0.000 0.556 333 N N 2.954 121.307 118.700 -0.578 0.000 2.900 333 N HA -0.207 4.533 4.740 0.001 0.000 0.240 333 N C 0.933 176.341 175.510 -0.170 0.000 0.953 333 N CA 1.676 54.433 53.050 -0.487 0.000 0.950 333 N CB -1.546 36.552 38.487 -0.649 0.000 1.102 333 N HN 1.360 nan 8.380 nan 0.000 0.593 334 G N -1.183 107.599 108.800 -0.030 0.000 2.166 334 G HA2 -0.303 3.658 3.960 0.001 0.000 0.260 334 G HA3 -0.303 3.658 3.960 0.001 0.000 0.260 334 G C 0.295 175.165 174.900 -0.050 0.000 0.986 334 G CA 1.225 46.193 45.100 -0.221 0.000 0.683 334 G HN 1.484 nan 8.290 nan 0.000 0.527 335 V N -1.932 118.021 119.914 0.065 0.000 2.901 335 V HA 0.430 4.551 4.120 0.001 0.000 0.307 335 V C 1.300 177.567 176.094 0.289 0.000 1.084 335 V CA 0.208 62.588 62.300 0.133 0.000 1.184 335 V CB 0.841 32.734 31.823 0.116 0.000 0.941 335 V HN 0.521 nan 8.190 nan 0.000 0.493 339 A N 1.471 124.411 122.820 0.200 0.000 2.448 339 A HA 0.521 4.842 4.320 0.001 0.000 0.239 339 A C 0.073 177.793 177.584 0.227 0.000 1.080 339 A CA 0.044 52.177 52.037 0.160 0.000 0.779 339 A CB 0.028 19.055 19.000 0.044 0.000 1.026 339 A HN 0.518 nan 8.150 nan 0.000 0.499 340 I N 0.945 121.574 120.570 0.099 0.000 2.339 340 I HA 0.546 4.717 4.170 0.001 0.000 0.290 340 I C 0.432 176.555 176.117 0.010 0.000 0.994 340 I CA 0.050 61.421 61.300 0.118 0.000 1.191 340 I CB 1.485 39.489 38.000 0.007 0.000 1.343 340 I HN 0.729 nan 8.210 nan 0.000 0.458 341 A N 7.376 130.238 122.820 0.070 0.000 2.498 341 A HA 0.857 5.178 4.320 0.001 0.000 0.298 341 A C -1.027 176.577 177.584 0.032 0.000 1.075 341 A CA -0.519 51.513 52.037 -0.007 0.000 0.714 341 A CB 1.572 20.512 19.000 -0.100 0.000 1.299 341 A HN 0.625 nan 8.150 nan 0.000 0.407 342 I N 1.139 121.702 120.570 -0.012 0.000 2.406 342 I HA 0.411 4.582 4.170 0.001 0.000 0.290 342 I C 0.388 176.505 176.117 -0.000 0.000 0.999 342 I CA -0.516 60.788 61.300 0.006 0.000 1.124 342 I CB 1.817 39.808 38.000 -0.014 0.000 1.289 342 I HN 0.721 nan 8.210 nan 0.000 0.441 343 R N 6.380 126.892 120.500 0.020 0.000 2.242 343 R HA 0.179 4.520 4.340 0.001 0.000 0.334 343 R C -0.137 176.163 176.300 0.001 0.000 1.071 343 R CA -0.315 55.791 56.100 0.010 0.000 0.922 343 R CB 0.566 30.880 30.300 0.022 0.000 1.023 343 R HN 0.573 nan 8.270 nan 0.000 0.458 344 E N 3.901 124.097 120.200 -0.008 0.000 2.385 344 E HA -0.007 4.344 4.350 0.001 0.000 0.254 344 E C 1.376 177.973 176.600 -0.005 0.000 1.228 344 E CA -0.396 56.000 56.400 -0.007 0.000 0.956 344 E CB 0.641 30.334 29.700 -0.012 0.000 1.116 344 E HN 0.542 nan 8.360 nan 0.000 0.507 345 L N 0.263 121.484 121.223 -0.003 0.000 1.994 345 L HA -0.229 4.112 4.340 0.001 0.000 0.208 345 L C 2.011 178.878 176.870 -0.004 0.000 1.071 345 L CA 1.172 56.011 54.840 -0.002 0.000 0.745 345 L CB -0.529 41.531 42.059 0.002 0.000 0.892 345 L HN 0.529 nan 8.230 nan 0.000 0.431 346 D N 0.023 120.420 120.400 -0.005 0.000 4.228 346 D HA -0.313 4.328 4.640 0.001 0.000 0.194 346 D C 1.691 177.986 176.300 -0.009 0.000 1.356 346 D CA 2.340 56.335 54.000 -0.008 0.000 0.871 346 D CB -0.333 40.461 40.800 -0.011 0.000 0.889 346 D HN 0.575 nan 8.370 nan 0.000 0.585 347 G N -1.892 106.903 108.800 -0.008 0.000 2.213 347 G HA2 -0.278 3.683 3.960 0.001 0.000 0.236 347 G HA3 -0.278 3.683 3.960 0.001 0.000 0.236 347 G C 0.355 175.248 174.900 -0.012 0.000 0.991 347 G CA 0.908 46.003 45.100 -0.008 0.000 0.629 347 G HN 0.890 nan 8.290 nan 0.000 0.517 348 S N -0.586 115.104 115.700 -0.017 0.000 2.573 348 S HA 0.613 5.084 4.470 0.001 0.000 0.277 348 S C 0.479 175.059 174.600 -0.033 0.000 1.346 348 S CA 0.120 58.303 58.200 -0.027 0.000 1.034 348 S CB 1.780 64.962 63.200 -0.030 0.000 0.879 348 S HN 1.881 nan 8.310 nan 0.000 0.528 349 V N 2.338 122.220 119.914 -0.053 0.000 2.370 349 V HA 0.625 4.745 4.120 0.001 0.000 0.279 349 V C 0.401 176.437 176.094 -0.097 0.000 1.029 349 V CA -1.240 61.014 62.300 -0.077 0.000 0.870 349 V CB 0.852 32.604 31.823 -0.118 0.000 0.984 349 V HN 0.970 nan 8.190 nan 0.000 0.451 350 R N 3.900 124.349 120.500 -0.086 0.000 2.312 350 R HA 0.595 4.936 4.340 0.001 0.000 0.311 350 R C -0.644 175.585 176.300 -0.119 0.000 1.004 350 R CA -0.248 55.797 56.100 -0.091 0.000 0.902 350 R CB 1.075 31.333 30.300 -0.070 0.000 1.073 350 R HN 0.701 nan 8.270 nan 0.000 0.457 351 T N 3.912 118.387 114.554 -0.132 0.000 2.743 351 T HA 0.135 4.486 4.350 0.001 0.000 0.293 351 T C 1.175 175.788 174.700 -0.146 0.000 0.945 351 T CA -0.625 61.384 62.100 -0.152 0.000 1.030 351 T CB 1.634 70.407 68.868 -0.159 0.000 0.912 351 T HN 0.416 nan 8.240 nan 0.000 0.483 352 V N 2.850 122.666 119.914 -0.163 0.000 2.426 352 V HA 0.206 4.327 4.120 0.001 0.000 0.242 352 V C 0.924 176.873 176.094 -0.242 0.000 1.036 352 V CA 0.929 63.108 62.300 -0.202 0.000 1.044 352 V CB -0.043 31.639 31.823 -0.234 0.000 0.688 352 V HN 0.663 nan 8.190 nan 0.000 0.462 353 R N 0.313 120.645 120.500 -0.280 0.000 2.522 353 R HA 0.431 4.772 4.340 0.001 0.000 0.283 353 R C -1.179 174.823 176.300 -0.496 0.000 1.074 353 R CA -0.290 55.567 56.100 -0.405 0.000 0.925 353 R CB 1.551 31.542 30.300 -0.515 0.000 1.205 353 R HN 0.306 nan 8.270 nan 0.000 0.436 354 E N 4.072 124.005 120.200 -0.446 0.000 2.187 354 E HA 0.388 4.739 4.350 0.001 0.000 0.268 354 E C -1.142 175.249 176.600 -0.349 0.000 0.896 354 E CA -0.726 55.486 56.400 -0.315 0.000 0.766 354 E CB 0.965 30.587 29.700 -0.130 0.000 1.142 354 E HN 0.450 nan 8.360 nan 0.000 0.408 355 F N 2.073 122.097 119.950 0.122 0.000 2.408 355 F HA 0.305 4.832 4.527 0.001 0.000 0.344 355 F C 0.958 176.926 175.800 0.279 0.000 1.112 355 F CA -0.440 57.697 58.000 0.228 0.000 1.096 355 F CB 1.580 40.736 39.000 0.262 0.000 1.129 355 F HN 0.306 nan 8.300 nan 0.000 0.486 356 T N -0.823 113.987 114.554 0.427 0.000 2.927 356 T HA 0.222 4.573 4.350 0.001 0.000 0.286 356 T C 0.681 175.545 174.700 0.273 0.000 1.040 356 T CA -0.529 61.751 62.100 0.301 0.000 1.010 356 T CB 0.829 69.817 68.868 0.200 0.000 1.177 356 T HN 0.572 nan 8.240 nan 0.000 0.546 357 Y N 1.320 121.686 120.300 0.109 0.000 2.139 357 Y HA -0.108 4.443 4.550 0.001 0.000 0.282 357 Y C 2.671 178.592 175.900 0.034 0.000 1.179 357 Y CA 2.451 60.582 58.100 0.052 0.000 1.161 357 Y CB -1.001 37.485 38.460 0.044 0.000 0.970 357 Y HN 0.794 nan 8.280 nan 0.000 0.511 358 A N -0.040 122.775 122.820 -0.008 0.000 1.972 358 A HA -0.182 4.138 4.320 0.001 0.000 0.219 358 A C 2.006 179.522 177.584 -0.113 0.000 1.169 358 A CA 1.819 53.798 52.037 -0.096 0.000 0.635 358 A CB -0.746 18.284 19.000 0.049 0.000 0.810 358 A HN 0.600 nan 8.150 nan 0.000 0.446 359 D N -1.344 119.072 120.400 0.027 0.000 2.084 359 D HA -0.183 4.457 4.640 0.001 0.000 0.194 359 D C 1.734 177.936 176.300 -0.165 0.000 0.990 359 D CA 1.804 55.884 54.000 0.134 0.000 0.826 359 D CB -0.510 40.600 40.800 0.516 0.000 0.971 359 D HN 0.588 nan 8.370 nan 0.000 0.453 360 Y N 2.004 121.832 120.300 -0.788 0.000 2.081 360 Y HA -0.237 4.314 4.550 0.001 0.000 0.280 360 Y C 2.313 177.697 175.900 -0.859 0.000 1.163 360 Y CA 2.048 59.240 58.100 -1.513 0.000 1.135 360 Y CB -0.335 37.166 38.460 -1.598 0.000 0.970 360 Y HN -0.041 nan 8.280 nan 0.000 0.498 361 E N -0.281 119.377 120.200 -0.903 0.000 2.077 361 E HA -0.279 4.071 4.350 0.001 0.000 0.193 361 E C 2.093 178.388 176.600 -0.508 0.000 0.989 361 E CA 1.534 57.443 56.400 -0.817 0.000 0.800 361 E CB -0.150 29.106 29.700 -0.741 0.000 0.746 361 E HN 0.680 nan 8.360 nan 0.000 0.452 362 Q N -0.185 119.403 119.800 -0.352 0.000 2.364 362 Q HA -0.080 4.261 4.340 0.001 0.000 0.207 362 Q C 2.033 177.943 176.000 -0.151 0.000 0.970 362 Q CA 1.224 56.915 55.803 -0.187 0.000 0.888 362 Q CB 0.142 28.825 28.738 -0.092 0.000 0.951 362 Q HN 0.220 nan 8.270 nan 0.000 0.469 363 S N -0.759 114.811 115.700 -0.218 0.000 2.562 363 S HA 0.052 4.523 4.470 0.001 0.000 0.221 363 S C 1.479 175.991 174.600 -0.147 0.000 0.975 363 S CA 0.283 58.419 58.200 -0.107 0.000 0.918 363 S CB 0.146 63.352 63.200 0.010 0.000 0.772 363 S HN 0.303 nan 8.310 nan 0.000 0.531 364 L N -0.061 121.006 121.223 -0.260 0.000 2.638 364 L HA 0.449 4.790 4.340 0.001 0.000 0.232 364 L C 0.637 177.421 176.870 -0.144 0.000 1.099 364 L CA -0.018 54.689 54.840 -0.223 0.000 0.883 364 L CB 0.638 42.482 42.059 -0.359 0.000 1.136 364 L HN 0.243 nan 8.230 nan 0.000 0.492 365 S N 0.000 115.620 115.700 -0.133 0.000 2.498 365 S HA 0.000 4.471 4.470 0.001 0.000 0.327 365 S CA 0.000 58.148 58.200 -0.086 0.000 1.107 365 S CB 0.000 63.151 63.200 -0.082 0.000 0.593 365 S HN 0.000 nan 8.310 nan 0.000 0.517