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 2weo_1_A DATA FIRST_RESID 4 DATA SEQUENCE HWGYGKHNGP EHWHKDFPIA KGERQSPVDI DTHTAKYDPS LKPLSVSYDQ DATA SEQUENCE ATSLRILNNG HAFNVEFDDS QDKAVLKGGP LDGTYRLIQF HFHWGSLDGQ DATA SEQUENCE GSEHTVDKKK YAAELHLVHW NTXKYGDFGK AVQQPDGLAV LGIFLKVGSA DATA SEQUENCE KPGLQKVVDV LDSIKTKGKS ADFTNFDPRG LLPESLDYWT YPGSLTTPPL DATA SEQUENCE LECVTWIVLK EPISVSSEQV LKFRKLNFNG EGEPEELMVD NWRPAQPLKN DATA SEQUENCE RQIKASFK 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.345 175.328 0.029 0.000 0.993 4 H CA 0.000 56.068 56.048 0.034 0.000 1.023 4 H CB 0.000 29.766 29.762 0.007 0.000 1.292 5 W N 1.538 122.942 121.300 0.173 0.000 2.150 5 W HA 0.511 5.183 4.660 0.019 0.000 0.341 5 W C -0.444 176.084 176.519 0.015 0.000 1.276 5 W CA 0.352 57.720 57.345 0.037 0.000 1.238 5 W CB -0.018 29.298 29.460 -0.239 0.000 1.128 5 W HN 0.722 nan 8.180 nan 0.000 0.581 6 G N 1.397 110.316 108.800 0.198 0.000 2.635 6 G HA2 0.343 4.289 3.960 -0.023 0.000 0.194 6 G HA3 0.343 4.289 3.960 -0.023 0.000 0.194 6 G C -1.741 173.104 174.900 -0.092 0.000 1.198 6 G CA -0.643 44.363 45.100 -0.157 0.000 0.972 6 G HN 0.459 nan 8.290 nan 0.000 0.520 7 Y N 0.894 121.188 120.300 -0.011 0.000 2.675 7 Y HA 0.469 4.996 4.550 -0.038 0.000 0.248 7 Y C 1.479 177.320 175.900 -0.099 0.000 1.161 7 Y CA -0.235 57.858 58.100 -0.012 0.000 1.203 7 Y CB 1.030 39.475 38.460 -0.025 0.000 1.262 7 Y HN 0.657 nan 8.280 nan 0.000 0.544 8 G N 0.119 108.914 108.800 -0.007 0.000 2.588 8 G HA2 0.142 4.088 3.960 -0.023 0.000 0.281 8 G HA3 0.142 4.088 3.960 -0.023 0.000 0.281 8 G C 0.833 175.705 174.900 -0.046 0.000 1.236 8 G CA -0.331 44.759 45.100 -0.018 0.000 0.969 8 G HN 0.116 nan 8.290 nan 0.000 0.504 9 K N -1.069 119.257 120.400 -0.123 0.000 2.147 9 K HA -0.082 4.224 4.320 -0.023 0.000 0.205 9 K C 1.864 178.294 176.600 -0.284 0.000 1.049 9 K CA 1.684 57.818 56.287 -0.256 0.000 0.936 9 K CB -0.274 31.958 32.500 -0.448 0.000 0.722 9 K HN 0.663 nan 8.250 nan 0.000 0.446 10 H N -1.393 117.655 119.070 -0.038 0.000 2.592 10 H HA 0.170 4.710 4.556 -0.026 0.000 0.265 10 H C 0.153 175.157 175.328 -0.540 0.000 0.955 10 H CA 0.676 56.589 56.048 -0.224 0.000 1.175 10 H CB 0.318 29.998 29.762 -0.137 0.000 1.433 10 H HN 0.348 nan 8.280 nan 0.000 0.537 11 N N -0.437 118.169 118.700 -0.157 0.000 2.217 11 N HA 0.102 4.828 4.740 -0.023 0.000 0.239 11 N C 0.524 176.169 175.510 0.226 0.000 1.330 11 N CA 0.159 53.186 53.050 -0.038 0.000 0.838 11 N CB -0.032 38.471 38.487 0.028 0.000 1.287 11 N HN 0.153 nan 8.380 nan 0.000 0.498 12 G N 1.182 110.075 108.800 0.155 0.000 2.535 12 G HA2 0.344 4.290 3.960 -0.023 0.000 0.282 12 G HA3 0.344 4.290 3.960 -0.023 0.000 0.282 12 G C -1.522 173.036 174.900 -0.570 0.000 1.350 12 G CA -1.250 43.825 45.100 -0.042 0.000 1.039 12 G HN -0.097 nan 8.290 nan 0.000 0.509 13 P HA -0.154 nan 4.420 nan 0.000 0.217 13 P C 1.662 178.479 177.300 -0.806 0.000 1.148 13 P CA 1.557 63.622 63.100 -1.725 0.000 0.834 13 P CB 0.175 31.204 31.700 -1.119 0.000 0.783 14 E N -1.773 118.158 120.200 -0.447 0.000 2.418 14 E HA -0.177 4.159 4.350 -0.023 0.000 0.197 14 E C 1.356 177.859 176.600 -0.162 0.000 1.026 14 E CA 1.200 57.431 56.400 -0.281 0.000 0.862 14 E CB -1.163 28.353 29.700 -0.306 0.000 0.799 14 E HN 0.495 nan 8.360 nan 0.000 0.518 15 H N -1.293 117.759 119.070 -0.030 0.000 2.595 15 H HA 0.061 4.604 4.556 -0.021 0.000 0.265 15 H C 1.117 176.562 175.328 0.196 0.000 0.953 15 H CA 0.160 56.266 56.048 0.098 0.000 1.197 15 H CB 0.058 29.880 29.762 0.100 0.000 1.438 15 H HN 0.177 nan 8.280 nan 0.000 0.531 16 W N 1.951 123.359 121.300 0.179 0.000 2.342 16 W HA -0.159 4.486 4.660 -0.025 0.000 0.297 16 W C 2.451 179.061 176.519 0.152 0.000 1.213 16 W CA 1.429 58.869 57.345 0.158 0.000 1.251 16 W CB -1.283 28.198 29.460 0.035 0.000 1.136 16 W HN 0.575 nan 8.180 nan 0.000 0.526 17 H N -0.605 118.639 119.070 0.291 0.000 2.457 17 H HA -0.067 4.475 4.556 -0.023 0.000 0.297 17 H C 1.785 177.177 175.328 0.107 0.000 1.092 17 H CA 1.944 58.096 56.048 0.172 0.000 1.309 17 H CB -0.646 29.169 29.762 0.088 0.000 1.382 17 H HN 0.047 nan 8.280 nan 0.000 0.535 18 K N 0.063 120.112 120.400 -0.585 0.000 2.148 18 K HA -0.087 4.219 4.320 -0.023 0.000 0.204 18 K C 1.090 177.548 176.600 -0.236 0.000 1.050 18 K CA 1.422 57.462 56.287 -0.411 0.000 0.942 18 K CB 0.215 32.505 32.500 -0.349 0.000 0.724 18 K HN 0.525 nan 8.250 nan 0.000 0.446 19 D N -0.847 119.406 120.400 -0.244 0.000 2.388 19 D HA 0.044 4.670 4.640 -0.023 0.000 0.208 19 D C -0.341 175.449 176.300 -0.851 0.000 1.035 19 D CA 0.565 54.234 54.000 -0.552 0.000 0.875 19 D CB 0.552 40.933 40.800 -0.698 0.000 0.984 19 D HN 0.049 nan 8.370 nan 0.000 0.508 20 F N 1.118 121.045 119.950 -0.037 0.000 2.660 20 F HA 0.270 4.783 4.527 -0.023 0.000 0.352 20 F C -1.803 174.013 175.800 0.027 0.000 1.257 20 F CA -1.882 56.098 58.000 -0.032 0.000 1.200 20 F CB 1.656 40.596 39.000 -0.100 0.000 1.473 20 F HN -0.230 nan 8.300 nan 0.000 0.561 21 P HA -0.181 nan 4.420 nan 0.000 0.221 21 P C 1.923 179.300 177.300 0.128 0.000 1.145 21 P CA 1.229 64.402 63.100 0.121 0.000 0.795 21 P CB 0.623 32.361 31.700 0.062 0.000 0.775 22 I N -0.525 120.119 120.570 0.124 0.000 2.850 22 I HA -0.206 3.950 4.170 -0.023 0.000 0.266 22 I C 1.995 178.180 176.117 0.114 0.000 1.257 22 I CA 0.615 61.976 61.300 0.101 0.000 1.465 22 I CB -0.222 37.829 38.000 0.084 0.000 1.091 22 I HN -0.115 nan 8.210 nan 0.000 0.467 23 A N 0.482 123.399 122.820 0.161 0.000 2.032 23 A HA -0.227 4.080 4.320 -0.023 0.000 0.221 23 A C 2.000 179.651 177.584 0.111 0.000 1.165 23 A CA 1.518 53.657 52.037 0.170 0.000 0.645 23 A CB -0.342 18.818 19.000 0.267 0.000 0.807 23 A HN 0.475 nan 8.150 nan 0.000 0.453 24 K N -0.153 120.302 120.400 0.091 0.000 2.493 24 K HA 0.230 4.536 4.320 -0.023 0.000 0.207 24 K C 0.931 177.556 176.600 0.041 0.000 1.033 24 K CA 0.090 56.402 56.287 0.042 0.000 1.161 24 K CB 0.477 32.986 32.500 0.014 0.000 0.873 24 K HN 0.401 nan 8.250 nan 0.000 0.491 25 G N 0.895 109.729 108.800 0.057 0.000 2.570 25 G HA2 -0.032 3.914 3.960 -0.023 0.000 0.276 25 G HA3 -0.032 3.914 3.960 -0.023 0.000 0.276 25 G C 0.532 175.463 174.900 0.051 0.000 1.346 25 G CA -0.322 44.810 45.100 0.053 0.000 1.034 25 G HN 0.077 nan 8.290 nan 0.000 0.512 26 E N -0.596 119.636 120.200 0.053 0.000 2.442 26 E HA -0.003 4.333 4.350 -0.023 0.000 0.195 26 E C 1.220 177.865 176.600 0.076 0.000 1.030 26 E CA 0.318 56.750 56.400 0.054 0.000 0.869 26 E CB 0.314 30.043 29.700 0.048 0.000 0.857 26 E HN 0.637 nan 8.360 nan 0.000 0.505 27 R N 0.518 121.075 120.500 0.095 0.000 2.701 27 R HA 0.283 4.609 4.340 -0.023 0.000 0.281 27 R C -0.137 176.264 176.300 0.168 0.000 1.367 27 R CA -0.410 55.775 56.100 0.141 0.000 1.510 27 R CB 0.369 30.756 30.300 0.144 0.000 1.306 27 R HN -0.233 nan 8.270 nan 0.000 0.682 28 Q N 0.876 120.759 119.800 0.138 0.000 2.260 28 Q HA 0.415 4.741 4.340 -0.023 0.000 0.242 28 Q C -0.429 175.664 176.000 0.155 0.000 0.932 28 Q CA -0.181 55.703 55.803 0.135 0.000 0.891 28 Q CB 2.145 30.937 28.738 0.089 0.000 1.222 28 Q HN 0.355 nan 8.270 nan 0.000 0.453 29 S N 1.909 117.693 115.700 0.141 0.000 2.599 29 S HA 0.657 5.113 4.470 -0.023 0.000 0.294 29 S C -2.352 172.213 174.600 -0.059 0.000 1.094 29 S CA -1.127 57.094 58.200 0.036 0.000 0.931 29 S CB 2.073 65.296 63.200 0.039 0.000 1.093 29 S HN 0.449 nan 8.310 nan 0.000 0.488 30 P HA 0.486 nan 4.420 nan 0.000 0.293 30 P C -0.951 176.154 177.300 -0.326 0.000 1.304 30 P CA -0.416 62.317 63.100 -0.613 0.000 0.767 30 P CB 0.549 31.719 31.700 -0.884 0.000 1.247 31 V N -4.363 115.352 119.914 -0.332 0.000 3.130 31 V HA 0.544 4.650 4.120 -0.023 0.000 0.310 31 V C -0.749 175.261 176.094 -0.139 0.000 1.158 31 V CA -1.118 61.049 62.300 -0.222 0.000 1.029 31 V CB 1.425 33.025 31.823 -0.372 0.000 1.057 31 V HN 0.413 nan 8.190 nan 0.000 0.436 32 D N 0.925 121.245 120.400 -0.133 0.000 2.351 32 D HA 0.405 5.031 4.640 -0.023 0.000 0.251 32 D C -0.296 175.895 176.300 -0.181 0.000 1.137 32 D CA -0.045 53.885 54.000 -0.117 0.000 0.879 32 D CB 0.786 41.526 40.800 -0.099 0.000 1.181 32 D HN 0.628 nan 8.370 nan 0.000 0.448 33 I N 3.375 123.814 120.570 -0.219 0.000 2.287 33 I HA 0.130 4.286 4.170 -0.023 0.000 0.290 33 I C -0.009 175.908 176.117 -0.333 0.000 1.069 33 I CA -0.466 60.604 61.300 -0.383 0.000 1.237 33 I CB 0.832 38.419 38.000 -0.687 0.000 1.418 33 I HN 0.403 nan 8.210 nan 0.000 0.481 34 D N 4.293 124.555 120.400 -0.231 0.000 2.352 34 D HA 0.046 4.672 4.640 -0.023 0.000 0.245 34 D C 1.560 177.779 176.300 -0.136 0.000 1.224 34 D CA -0.135 53.782 54.000 -0.139 0.000 0.879 34 D CB 1.009 41.767 40.800 -0.070 0.000 1.057 34 D HN 0.651 nan 8.370 nan 0.000 0.491 35 T N 1.088 115.555 114.554 -0.145 0.000 2.915 35 T HA -0.197 4.139 4.350 -0.023 0.000 0.269 35 T C 1.572 176.207 174.700 -0.109 0.000 1.071 35 T CA 0.910 62.949 62.100 -0.102 0.000 1.132 35 T CB -0.185 68.641 68.868 -0.071 0.000 0.878 35 T HN 0.479 nan 8.240 nan 0.000 0.479 36 H N 1.618 120.707 119.070 0.032 0.000 2.470 36 H HA 0.071 4.613 4.556 -0.023 0.000 0.289 36 H C 2.611 177.949 175.328 0.017 0.000 1.033 36 H CA 1.840 57.905 56.048 0.028 0.000 1.331 36 H CB -0.182 29.590 29.762 0.017 0.000 1.414 36 H HN 0.691 nan 8.280 nan 0.000 0.545 37 T N -1.967 112.642 114.554 0.092 0.000 3.044 37 T HA 0.378 4.714 4.350 -0.023 0.000 0.250 37 T C 1.151 175.872 174.700 0.035 0.000 1.081 37 T CA 0.185 62.317 62.100 0.052 0.000 1.040 37 T CB 0.005 68.889 68.868 0.027 0.000 0.962 37 T HN 0.271 nan 8.240 nan 0.000 0.506 38 A N 1.640 124.479 122.820 0.030 0.000 2.498 38 A HA 0.484 4.790 4.320 -0.023 0.000 0.239 38 A C 0.290 177.914 177.584 0.068 0.000 1.068 38 A CA -0.331 51.743 52.037 0.061 0.000 0.766 38 A CB 0.052 19.129 19.000 0.128 0.000 1.003 38 A HN 0.414 nan 8.150 nan 0.000 0.497 39 K N 1.929 122.369 120.400 0.067 0.000 2.240 39 K HA 0.335 4.642 4.320 -0.023 0.000 0.271 39 K C -0.827 175.797 176.600 0.040 0.000 1.018 39 K CA -0.429 55.889 56.287 0.051 0.000 0.874 39 K CB 0.280 32.800 32.500 0.034 0.000 1.098 39 K HN 0.561 nan 8.250 nan 0.000 0.458 40 Y N 3.439 123.684 120.300 -0.092 0.000 2.632 40 Y HA 0.139 4.675 4.550 -0.023 0.000 0.329 40 Y C -0.545 175.306 175.900 -0.080 0.000 1.174 40 Y CA 0.212 58.229 58.100 -0.139 0.000 1.469 40 Y CB 0.518 38.891 38.460 -0.146 0.000 1.242 40 Y HN 0.661 nan 8.280 nan 0.000 0.540 41 D N 9.157 129.166 120.400 -0.651 0.000 2.461 41 D HA 0.269 4.896 4.640 -0.023 0.000 0.240 41 D C -2.083 173.732 176.300 -0.808 0.000 1.094 41 D CA -2.428 51.233 54.000 -0.564 0.000 0.868 41 D CB 1.674 42.330 40.800 -0.242 0.000 1.062 41 D HN 0.375 nan 8.370 nan 0.000 0.530 42 P HA -0.092 nan 4.420 nan 0.000 0.230 42 P C 1.034 178.197 177.300 -0.227 0.000 1.158 42 P CA 0.521 63.294 63.100 -0.545 0.000 0.769 42 P CB 0.232 31.777 31.700 -0.258 0.000 0.807 43 S N -1.049 114.534 115.700 -0.194 0.000 2.527 43 S HA 0.027 4.484 4.470 -0.023 0.000 0.222 43 S C 0.972 175.534 174.600 -0.063 0.000 0.985 43 S CA -0.191 57.952 58.200 -0.095 0.000 0.921 43 S CB -1.122 62.035 63.200 -0.070 0.000 0.772 43 S HN 0.043 nan 8.310 nan 0.000 0.529 44 L N 2.643 123.814 121.223 -0.087 0.000 2.462 44 L HA 0.199 4.526 4.340 -0.023 0.000 0.272 44 L C 0.506 177.399 176.870 0.038 0.000 1.166 44 L CA -0.039 54.800 54.840 -0.002 0.000 0.880 44 L CB 0.483 42.535 42.059 -0.012 0.000 1.142 44 L HN 0.207 nan 8.230 nan 0.000 0.473 45 K N 4.442 124.889 120.400 0.079 0.000 2.126 45 K HA 0.342 4.649 4.320 -0.023 0.000 0.257 45 K C -2.255 174.425 176.600 0.133 0.000 1.007 45 K CA -1.723 54.605 56.287 0.069 0.000 0.928 45 K CB 0.376 32.895 32.500 0.032 0.000 1.013 45 K HN 0.270 nan 8.250 nan 0.000 0.473 46 P HA 0.019 nan 4.420 nan 0.000 0.269 46 P C -0.344 176.988 177.300 0.054 0.000 1.209 46 P CA 0.000 63.164 63.100 0.106 0.000 0.776 46 P CB 0.419 32.143 31.700 0.040 0.000 0.876 47 L N 1.352 122.596 121.223 0.034 0.000 2.461 47 L HA 0.148 4.474 4.340 -0.023 0.000 0.272 47 L C 0.922 177.717 176.870 -0.125 0.000 1.197 47 L CA 0.464 55.226 54.840 -0.131 0.000 0.836 47 L CB 0.366 42.296 42.059 -0.215 0.000 1.105 47 L HN 0.382 nan 8.230 nan 0.000 0.477 48 S N 2.495 118.096 115.700 -0.164 0.000 2.594 48 S HA 0.467 4.923 4.470 -0.023 0.000 0.322 48 S C -0.727 173.737 174.600 -0.227 0.000 1.085 48 S CA -0.692 57.414 58.200 -0.156 0.000 1.116 48 S CB 0.796 63.928 63.200 -0.113 0.000 0.979 48 S HN 0.275 nan 8.310 nan 0.000 0.465 49 V N 5.161 124.907 119.914 -0.279 0.000 2.333 49 V HA 0.452 4.558 4.120 -0.023 0.000 0.274 49 V C -0.035 175.826 176.094 -0.389 0.000 1.028 49 V CA -0.514 61.506 62.300 -0.466 0.000 0.851 49 V CB 1.283 32.750 31.823 -0.593 0.000 1.000 49 V HN 0.870 nan 8.190 nan 0.000 0.456 50 S N 5.074 120.605 115.700 -0.281 0.000 2.426 50 S HA 0.444 4.901 4.470 -0.023 0.000 0.236 50 S C -0.258 174.410 174.600 0.112 0.000 1.368 50 S CA -0.364 57.785 58.200 -0.085 0.000 1.154 50 S CB 0.138 63.316 63.200 -0.037 0.000 1.037 50 S HN 0.658 nan 8.310 nan 0.000 0.481 51 Y N 1.613 121.895 120.300 -0.031 0.000 2.531 51 Y HA 0.121 4.659 4.550 -0.021 0.000 0.249 51 Y C 1.738 177.634 175.900 -0.007 0.000 1.168 51 Y CA -1.430 56.655 58.100 -0.026 0.000 1.226 51 Y CB -0.211 38.228 38.460 -0.034 0.000 1.177 51 Y HN 0.553 nan 8.280 nan 0.000 0.527 52 D N -0.321 120.158 120.400 0.132 0.000 2.218 52 D HA -0.220 4.407 4.640 -0.023 0.000 0.204 52 D C 1.269 177.611 176.300 0.071 0.000 0.976 52 D CA 0.941 54.988 54.000 0.077 0.000 0.853 52 D CB 0.045 40.869 40.800 0.041 0.000 0.939 52 D HN 0.273 nan 8.370 nan 0.000 0.481 53 Q N 0.381 120.228 119.800 0.078 0.000 2.204 53 Q HA 0.364 4.691 4.340 -0.023 0.000 0.209 53 Q C -0.285 175.770 176.000 0.091 0.000 0.861 53 Q CA -0.257 55.588 55.803 0.069 0.000 0.971 53 Q CB 0.485 29.255 28.738 0.054 0.000 1.095 53 Q HN 0.313 nan 8.270 nan 0.000 0.486 54 A N -0.040 122.847 122.820 0.111 0.000 2.531 54 A HA 0.268 4.574 4.320 -0.023 0.000 0.236 54 A C -0.118 177.606 177.584 0.232 0.000 1.062 54 A CA 0.401 52.537 52.037 0.165 0.000 0.760 54 A CB 0.308 19.388 19.000 0.133 0.000 0.995 54 A HN 0.251 nan 8.150 nan 0.000 0.501 55 T N 2.606 117.342 114.554 0.304 0.000 2.977 55 T HA 0.418 4.754 4.350 -0.023 0.000 0.346 55 T C 0.306 175.090 174.700 0.139 0.000 1.140 55 T CA 0.015 62.230 62.100 0.192 0.000 1.040 55 T CB 0.221 69.161 68.868 0.119 0.000 1.046 55 T HN 0.947 nan 8.240 nan 0.000 0.494 56 S N 3.250 118.906 115.700 -0.074 0.000 2.585 56 S HA 0.467 4.923 4.470 -0.023 0.000 0.273 56 S C 0.894 175.342 174.600 -0.252 0.000 1.339 56 S CA -0.738 57.119 58.200 -0.571 0.000 1.028 56 S CB 0.826 63.715 63.200 -0.519 0.000 0.906 56 S HN 0.582 nan 8.310 nan 0.000 0.528 57 L N 0.532 121.604 121.223 -0.252 0.000 2.600 57 L HA 0.495 4.821 4.340 -0.023 0.000 0.213 57 L C 1.171 178.011 176.870 -0.050 0.000 1.045 57 L CA 0.004 54.781 54.840 -0.105 0.000 0.863 57 L CB 0.213 42.228 42.059 -0.073 0.000 1.189 57 L HN 0.752 nan 8.230 nan 0.000 0.484 58 R N -0.261 120.202 120.500 -0.061 0.000 2.690 58 R HA 0.515 4.841 4.340 -0.023 0.000 0.269 58 R C -2.130 174.112 176.300 -0.097 0.000 1.037 58 R CA -0.563 55.521 56.100 -0.026 0.000 0.877 58 R CB 2.591 32.860 30.300 -0.051 0.000 1.255 58 R HN -0.022 nan 8.270 nan 0.000 0.467 59 I N 3.976 124.459 120.570 -0.144 0.000 2.545 59 I HA 0.506 4.663 4.170 -0.023 0.000 0.292 59 I C -1.572 174.449 176.117 -0.161 0.000 1.040 59 I CA -0.993 60.148 61.300 -0.266 0.000 1.068 59 I CB 1.766 39.410 38.000 -0.592 0.000 1.251 59 I HN 0.621 nan 8.210 nan 0.000 0.424 60 L N 7.428 128.591 121.223 -0.099 0.000 2.410 60 L HA 0.559 4.885 4.340 -0.023 0.000 0.270 60 L C -1.528 175.348 176.870 0.010 0.000 0.983 60 L CA -0.616 54.193 54.840 -0.051 0.000 0.822 60 L CB 1.806 43.838 42.059 -0.045 0.000 1.285 60 L HN 0.586 nan 8.230 nan 0.000 0.409 61 N N 3.088 121.789 118.700 0.002 0.000 2.414 61 N HA 0.135 4.861 4.740 -0.023 0.000 0.256 61 N C -0.190 175.327 175.510 0.012 0.000 1.029 61 N CA -0.289 52.788 53.050 0.045 0.000 0.948 61 N CB 0.928 39.424 38.487 0.015 0.000 1.102 61 N HN 0.842 nan 8.380 nan 0.000 0.496 62 N N 2.989 121.702 118.700 0.022 0.000 2.230 62 N HA 0.166 4.893 4.740 -0.023 0.000 0.202 62 N C 1.026 176.452 175.510 -0.140 0.000 1.119 62 N CA 0.281 53.319 53.050 -0.020 0.000 0.851 62 N CB 0.154 38.662 38.487 0.036 0.000 0.990 62 N HN 0.651 nan 8.380 nan 0.000 0.497 63 G N -0.415 108.309 108.800 -0.125 0.000 2.195 63 G HA2 -0.329 3.618 3.960 -0.023 0.000 0.246 63 G HA3 -0.329 3.618 3.960 -0.023 0.000 0.246 63 G C 0.610 175.346 174.900 -0.274 0.000 0.984 63 G CA 0.593 45.541 45.100 -0.253 0.000 0.633 63 G HN 0.610 nan 8.290 nan 0.000 0.525 64 H N -0.429 118.738 119.070 0.161 0.000 2.926 64 H HA 0.682 5.262 4.556 0.040 0.000 0.249 64 H C 1.174 176.626 175.328 0.208 0.000 0.963 64 H CA 0.884 57.096 56.048 0.274 0.000 1.158 64 H CB 0.933 30.819 29.762 0.206 0.000 1.445 64 H HN 0.949 nan 8.280 nan 0.000 0.452 65 A N 0.496 123.436 122.820 0.199 0.000 2.588 65 A HA 0.521 4.828 4.320 -0.023 0.000 0.309 65 A C -1.800 175.888 177.584 0.173 0.000 1.173 65 A CA -0.792 51.302 52.037 0.094 0.000 0.631 65 A CB 0.385 19.341 19.000 -0.073 0.000 1.364 65 A HN 0.186 nan 8.150 nan 0.000 0.526 66 F N -0.031 120.014 119.950 0.158 0.000 2.495 66 F HA 0.754 5.252 4.527 -0.047 0.000 0.327 66 F C -0.508 175.298 175.800 0.010 0.000 1.103 66 F CA -0.827 57.184 58.000 0.018 0.000 0.949 66 F CB 1.324 40.272 39.000 -0.086 0.000 1.142 66 F HN 0.475 nan 8.300 nan 0.000 0.457 67 N N 2.102 120.846 118.700 0.074 0.000 2.392 67 N HA 0.515 5.241 4.740 -0.023 0.000 0.283 67 N C -1.568 173.844 175.510 -0.163 0.000 1.003 67 N CA -0.978 52.041 53.050 -0.051 0.000 0.892 67 N CB 2.552 41.007 38.487 -0.053 0.000 1.193 67 N HN 0.427 nan 8.380 nan 0.000 0.487 68 V N 2.414 122.071 119.914 -0.429 0.000 2.385 68 V HA 0.161 4.267 4.120 -0.023 0.000 0.269 68 V C 0.088 175.940 176.094 -0.402 0.000 1.043 68 V CA -0.268 61.679 62.300 -0.589 0.000 0.906 68 V CB 0.719 31.869 31.823 -1.123 0.000 0.995 68 V HN 0.662 nan 8.190 nan 0.000 0.467 69 E N 3.886 123.904 120.200 -0.303 0.000 2.214 69 E HA 0.629 4.965 4.350 -0.023 0.000 0.274 69 E C -1.337 175.084 176.600 -0.299 0.000 0.977 69 E CA -0.399 55.912 56.400 -0.148 0.000 0.827 69 E CB 1.872 31.511 29.700 -0.102 0.000 1.130 69 E HN 0.496 nan 8.360 nan 0.000 0.394 70 F N 0.444 120.384 119.950 -0.016 0.000 2.579 70 F HA 0.171 4.684 4.527 -0.023 0.000 0.324 70 F C 0.178 176.001 175.800 0.038 0.000 1.058 70 F CA -1.091 56.921 58.000 0.020 0.000 0.944 70 F CB 1.285 40.292 39.000 0.012 0.000 1.245 70 F HN 0.297 nan 8.300 nan 0.000 0.477 71 D N 1.578 122.108 120.400 0.217 0.000 2.346 71 D HA 0.061 4.688 4.640 -0.023 0.000 0.260 71 D C -0.065 176.353 176.300 0.197 0.000 1.252 71 D CA 0.024 54.123 54.000 0.165 0.000 0.895 71 D CB 0.321 41.193 40.800 0.120 0.000 1.097 71 D HN 0.512 nan 8.370 nan 0.000 0.489 72 D N 1.034 121.567 120.400 0.221 0.000 2.559 72 D HA -0.032 4.594 4.640 -0.023 0.000 0.234 72 D C 0.632 177.107 176.300 0.291 0.000 1.226 72 D CA -0.248 53.911 54.000 0.265 0.000 0.830 72 D CB -0.374 40.705 40.800 0.464 0.000 1.028 72 D HN 0.177 nan 8.370 nan 0.000 0.492 73 S N -1.391 114.428 115.700 0.198 0.000 2.575 73 S HA 0.146 4.602 4.470 -0.023 0.000 0.215 73 S C 0.615 175.289 174.600 0.124 0.000 0.966 73 S CA -0.228 58.078 58.200 0.176 0.000 0.911 73 S CB 0.160 63.437 63.200 0.127 0.000 0.780 73 S HN 0.247 nan 8.310 nan 0.000 0.514 74 Q N -0.093 119.763 119.800 0.093 0.000 2.590 74 Q HA 0.303 4.630 4.340 -0.023 0.000 0.295 74 Q C -1.832 174.177 176.000 0.016 0.000 0.973 74 Q CA -0.877 54.956 55.803 0.050 0.000 0.768 74 Q CB 1.156 29.922 28.738 0.047 0.000 1.479 74 Q HN 0.040 nan 8.270 nan 0.000 0.419 75 D N 1.503 121.898 120.400 -0.008 0.000 2.767 75 D HA 0.060 4.686 4.640 -0.023 0.000 0.231 75 D C 0.308 176.610 176.300 0.003 0.000 1.105 75 D CA 0.529 54.512 54.000 -0.029 0.000 1.024 75 D CB 0.269 41.045 40.800 -0.040 0.000 1.123 75 D HN 0.260 nan 8.370 nan 0.000 0.470 76 K N 0.092 120.506 120.400 0.023 0.000 2.166 76 K HA 0.178 4.485 4.320 -0.023 0.000 0.201 76 K C 0.640 177.276 176.600 0.061 0.000 1.052 76 K CA 0.459 56.775 56.287 0.048 0.000 0.969 76 K CB 0.595 33.138 32.500 0.072 0.000 0.761 76 K HN 0.114 nan 8.250 nan 0.000 0.459 77 A N 1.583 124.431 122.820 0.047 0.000 2.457 77 A HA 0.472 4.778 4.320 -0.023 0.000 0.283 77 A C -0.701 176.969 177.584 0.145 0.000 1.166 77 A CA -0.728 51.369 52.037 0.099 0.000 0.740 77 A CB 0.875 19.789 19.000 -0.143 0.000 1.181 77 A HN 0.004 nan 8.150 nan 0.000 0.446 78 V N 0.442 120.473 119.914 0.195 0.000 2.914 78 V HA 0.905 5.012 4.120 -0.023 0.000 0.314 78 V C -0.975 175.151 176.094 0.053 0.000 1.084 78 V CA -1.025 61.345 62.300 0.117 0.000 0.963 78 V CB 1.686 33.513 31.823 0.007 0.000 1.025 78 V HN 0.934 nan 8.190 nan 0.000 0.432 79 L N 3.708 124.897 121.223 -0.056 0.000 2.322 79 L HA 0.858 5.185 4.340 -0.023 0.000 0.281 79 L C -0.198 176.568 176.870 -0.174 0.000 1.014 79 L CA 0.052 54.731 54.840 -0.269 0.000 0.815 79 L CB 1.328 42.967 42.059 -0.701 0.000 1.247 79 L HN 1.093 nan 8.230 nan 0.000 0.421 80 K N 2.976 123.268 120.400 -0.179 0.000 2.367 80 K HA 0.933 5.239 4.320 -0.023 0.000 0.272 80 K C 0.033 176.544 176.600 -0.149 0.000 1.046 80 K CA -0.581 55.637 56.287 -0.116 0.000 0.895 80 K CB 0.764 33.230 32.500 -0.058 0.000 1.512 80 K HN 0.903 nan 8.250 nan 0.000 0.433 81 G N -0.386 108.353 108.800 -0.100 0.000 2.569 81 G HA2 0.077 4.023 3.960 -0.023 0.000 0.259 81 G HA3 0.077 4.023 3.960 -0.023 0.000 0.259 81 G C 0.662 175.486 174.900 -0.128 0.000 1.263 81 G CA 0.637 45.684 45.100 -0.089 0.000 0.928 81 G HN 1.773 nan 8.290 nan 0.000 0.572 82 G N -0.565 108.182 108.800 -0.088 0.000 2.634 82 G HA2 -0.093 3.853 3.960 -0.023 0.000 0.309 82 G HA3 -0.093 3.853 3.960 -0.023 0.000 0.309 82 G C -0.302 174.592 174.900 -0.011 0.000 1.265 82 G CA 1.912 46.970 45.100 -0.070 0.000 0.998 82 G HN 1.552 nan 8.290 nan 0.000 0.551 83 P HA 0.239 nan 4.420 nan 0.000 0.249 83 P C 0.670 177.938 177.300 -0.052 0.000 1.229 83 P CA 0.351 63.445 63.100 -0.010 0.000 0.788 83 P CB -0.000 31.705 31.700 0.008 0.000 1.072 84 L N 0.466 121.624 121.223 -0.109 0.000 2.375 84 L HA 0.350 4.676 4.340 -0.023 0.000 0.271 84 L C 0.320 177.201 176.870 0.018 0.000 1.107 84 L CA -0.468 54.321 54.840 -0.085 0.000 0.806 84 L CB 0.445 42.364 42.059 -0.234 0.000 1.146 84 L HN -0.248 nan 8.230 nan 0.000 0.447 85 D N 2.024 122.482 120.400 0.097 0.000 2.256 85 D HA 0.551 5.178 4.640 -0.023 0.000 0.240 85 D C 0.493 176.855 176.300 0.105 0.000 1.062 85 D CA 0.446 54.489 54.000 0.072 0.000 0.832 85 D CB 1.896 42.724 40.800 0.046 0.000 1.135 85 D HN 0.770 nan 8.370 nan 0.000 0.484 86 G N 2.118 110.941 108.800 0.039 0.000 2.615 86 G HA2 -0.164 3.782 3.960 -0.023 0.000 0.218 86 G HA3 -0.164 3.782 3.960 -0.023 0.000 0.218 86 G C -0.585 174.333 174.900 0.031 0.000 1.339 86 G CA -0.642 44.448 45.100 -0.016 0.000 0.884 86 G HN 0.508 nan 8.290 nan 0.000 0.559 87 T N 0.734 115.238 114.554 -0.084 0.000 2.792 87 T HA 0.621 4.957 4.350 -0.023 0.000 0.280 87 T C -1.262 173.336 174.700 -0.170 0.000 0.990 87 T CA -0.089 61.975 62.100 -0.060 0.000 0.960 87 T CB 1.292 70.093 68.868 -0.112 0.000 0.939 87 T HN 0.524 nan 8.240 nan 0.000 0.439 88 Y N 1.659 121.850 120.300 -0.181 0.000 2.341 88 Y HA 0.520 5.056 4.550 -0.024 0.000 0.338 88 Y C 0.571 176.359 175.900 -0.186 0.000 0.965 88 Y CA -1.128 56.859 58.100 -0.188 0.000 1.108 88 Y CB 1.326 39.710 38.460 -0.127 0.000 1.180 88 Y HN 0.406 nan 8.280 nan 0.000 0.458 89 R N 2.847 123.159 120.500 -0.314 0.000 2.297 89 R HA 0.415 4.741 4.340 -0.023 0.000 0.308 89 R C -0.956 175.255 176.300 -0.149 0.000 1.029 89 R CA -1.002 54.897 56.100 -0.334 0.000 0.929 89 R CB 0.666 30.485 30.300 -0.802 0.000 1.046 89 R HN 0.686 nan 8.270 nan 0.000 0.461 90 L N 5.756 126.961 121.223 -0.030 0.000 2.477 90 L HA 0.070 4.396 4.340 -0.023 0.000 0.272 90 L C 0.507 177.318 176.870 -0.098 0.000 1.157 90 L CA 0.872 55.557 54.840 -0.257 0.000 0.889 90 L CB 0.561 42.313 42.059 -0.513 0.000 1.158 90 L HN 0.843 nan 8.230 nan 0.000 0.473 91 I N 2.784 123.360 120.570 0.011 0.000 3.445 91 I HA 0.151 4.308 4.170 -0.023 0.000 0.288 91 I C -0.178 176.040 176.117 0.168 0.000 1.198 91 I CA 0.091 61.496 61.300 0.174 0.000 1.417 91 I CB 0.280 38.433 38.000 0.255 0.000 1.205 91 I HN 0.892 nan 8.210 nan 0.000 0.448 92 Q N 0.278 120.139 119.800 0.102 0.000 2.578 92 Q HA 0.382 4.708 4.340 -0.023 0.000 0.284 92 Q C -1.220 174.875 176.000 0.158 0.000 0.960 92 Q CA -0.832 55.068 55.803 0.161 0.000 0.809 92 Q CB 1.277 30.041 28.738 0.044 0.000 1.462 92 Q HN 0.168 nan 8.270 nan 0.000 0.392 93 F N -1.176 118.867 119.950 0.156 0.000 2.593 93 F HA 0.936 5.452 4.527 -0.018 0.000 0.320 93 F C -0.566 175.213 175.800 -0.035 0.000 1.060 93 F CA -0.622 57.364 58.000 -0.023 0.000 0.940 93 F CB 1.894 40.831 39.000 -0.105 0.000 1.268 93 F HN 0.877 nan 8.300 nan 0.000 0.475 94 H N -0.924 118.170 119.070 0.039 0.000 2.918 94 H HA 0.604 5.149 4.556 -0.018 0.000 0.303 94 H C -2.319 172.767 175.328 -0.405 0.000 1.380 94 H CA -1.198 54.721 56.048 -0.215 0.000 1.134 94 H CB 1.569 31.230 29.762 -0.168 0.000 1.842 94 H HN 0.667 nan 8.280 nan 0.000 0.533 95 F N -0.169 119.682 119.950 -0.165 0.000 2.611 95 F HA 0.488 4.997 4.527 -0.030 0.000 0.324 95 F C 0.154 175.952 175.800 -0.004 0.000 1.061 95 F CA -0.692 57.310 58.000 0.003 0.000 0.954 95 F CB 1.916 41.000 39.000 0.141 0.000 1.301 95 F HN 0.410 nan 8.300 nan 0.000 0.482 96 H N 0.020 119.391 119.070 0.502 0.000 2.538 96 H HA 0.414 4.959 4.556 -0.017 0.000 0.353 96 H C -1.436 174.214 175.328 0.537 0.000 1.109 96 H CA -0.899 55.345 56.048 0.327 0.000 1.192 96 H CB 2.241 32.154 29.762 0.252 0.000 1.555 96 H HN 0.826 nan 8.280 nan 0.000 0.518 97 W N 1.100 122.639 121.300 0.398 0.000 3.042 97 W HA 0.658 5.289 4.660 -0.047 0.000 0.342 97 W C -0.886 175.842 176.519 0.350 0.000 1.240 97 W CA -1.352 56.196 57.345 0.338 0.000 1.166 97 W CB 0.502 30.193 29.460 0.385 0.000 1.469 97 W HN 0.703 nan 8.180 nan 0.000 0.579 98 G N -0.184 108.904 108.800 0.479 0.000 2.521 98 G HA2 0.420 4.366 3.960 -0.023 0.000 0.323 98 G HA3 0.420 4.366 3.960 -0.023 0.000 0.323 98 G C 0.272 175.401 174.900 0.382 0.000 1.211 98 G CA -0.410 44.921 45.100 0.385 0.000 0.979 98 G HN 0.953 nan 8.290 nan 0.000 0.490 99 S N -1.331 114.551 115.700 0.303 0.000 2.527 99 S HA 0.275 4.731 4.470 -0.023 0.000 0.222 99 S C 0.595 175.302 174.600 0.180 0.000 0.985 99 S CA 0.092 58.433 58.200 0.235 0.000 0.921 99 S CB -0.309 63.008 63.200 0.196 0.000 0.772 99 S HN 0.311 nan 8.310 nan 0.000 0.529 100 L N 0.603 121.927 121.223 0.169 0.000 2.424 100 L HA 0.483 4.810 4.340 -0.023 0.000 0.258 100 L C -0.177 176.748 176.870 0.091 0.000 0.995 100 L CA -0.871 54.035 54.840 0.111 0.000 0.821 100 L CB 1.707 43.823 42.059 0.094 0.000 1.383 100 L HN -0.202 nan 8.230 nan 0.000 0.410 101 D N 1.339 121.772 120.400 0.056 0.000 2.263 101 D HA -0.084 4.542 4.640 -0.023 0.000 0.208 101 D C 1.727 178.033 176.300 0.010 0.000 0.971 101 D CA 1.308 55.331 54.000 0.037 0.000 0.867 101 D CB 0.125 40.935 40.800 0.017 0.000 0.929 101 D HN 0.802 nan 8.370 nan 0.000 0.492 102 G N -0.165 108.635 108.800 -0.001 0.000 3.026 102 G HA2 -0.005 3.941 3.960 -0.023 0.000 0.208 102 G HA3 -0.005 3.941 3.960 -0.023 0.000 0.208 102 G C 0.403 175.254 174.900 -0.082 0.000 1.169 102 G CA -0.027 45.046 45.100 -0.045 0.000 0.788 102 G HN 0.351 nan 8.290 nan 0.000 0.533 103 Q N -3.362 116.394 119.800 -0.073 0.000 2.575 103 Q HA 0.588 4.914 4.340 -0.023 0.000 0.290 103 Q C 0.088 175.949 176.000 -0.233 0.000 0.963 103 Q CA -0.486 55.181 55.803 -0.227 0.000 0.783 103 Q CB 1.411 30.078 28.738 -0.119 0.000 1.467 103 Q HN 0.411 nan 8.270 nan 0.000 0.402 104 G N 0.553 108.947 108.800 -0.677 0.000 3.211 104 G HA2 -0.173 3.774 3.960 -0.023 0.000 0.202 104 G HA3 -0.173 3.774 3.960 -0.023 0.000 0.202 104 G C 0.091 174.818 174.900 -0.288 0.000 1.035 104 G CA 0.088 44.952 45.100 -0.393 0.000 0.846 104 G HN 1.156 nan 8.290 nan 0.000 0.464 105 S N 0.471 116.056 115.700 -0.191 0.000 2.593 105 S HA 0.602 5.058 4.470 -0.023 0.000 0.269 105 S C 0.841 175.429 174.600 -0.019 0.000 1.334 105 S CA 0.654 58.908 58.200 0.089 0.000 1.015 105 S CB 2.026 65.443 63.200 0.361 0.000 0.912 105 S HN 0.382 nan 8.310 nan 0.000 0.541 106 E N 0.632 120.926 120.200 0.156 0.000 2.094 106 E HA 0.047 4.383 4.350 -0.023 0.000 0.193 106 E C -0.101 176.488 176.600 -0.018 0.000 0.950 106 E CA 0.355 56.804 56.400 0.082 0.000 0.842 106 E CB -0.250 29.446 29.700 -0.007 0.000 0.816 106 E HN 0.780 nan 8.360 nan 0.000 0.465 107 H N 0.884 120.052 119.070 0.162 0.000 2.771 107 H HA 0.097 4.639 4.556 -0.023 0.000 0.364 107 H C 0.172 175.648 175.328 0.247 0.000 1.133 107 H CA 0.605 56.763 56.048 0.183 0.000 1.423 107 H CB 0.761 30.666 29.762 0.239 0.000 1.425 107 H HN 0.063 nan 8.280 nan 0.000 0.606 108 T N -1.157 113.511 114.554 0.190 0.000 2.916 108 T HA 0.640 4.976 4.350 -0.023 0.000 0.292 108 T C -0.851 173.817 174.700 -0.053 0.000 1.064 108 T CA -1.027 61.084 62.100 0.017 0.000 1.011 108 T CB 1.291 70.124 68.868 -0.058 0.000 1.152 108 T HN 0.281 nan 8.240 nan 0.000 0.510 109 V N 2.161 121.988 119.914 -0.146 0.000 2.409 109 V HA 0.355 4.462 4.120 -0.023 0.000 0.290 109 V C -0.604 175.406 176.094 -0.141 0.000 1.017 109 V CA -0.699 61.493 62.300 -0.180 0.000 0.841 109 V CB 0.915 32.658 31.823 -0.132 0.000 1.003 109 V HN 1.111 nan 8.190 nan 0.000 0.426 110 D N 4.793 125.113 120.400 -0.134 0.000 2.701 110 D HA -0.186 4.440 4.640 -0.023 0.000 0.235 110 D C 1.065 177.316 176.300 -0.082 0.000 1.155 110 D CA 1.014 54.965 54.000 -0.082 0.000 0.649 110 D CB -0.444 40.329 40.800 -0.044 0.000 1.050 110 D HN 0.823 nan 8.370 nan 0.000 0.425 111 K N -2.775 117.568 120.400 -0.095 0.000 3.553 111 K HA -0.250 4.057 4.320 -0.023 0.000 0.303 111 K C 0.570 177.098 176.600 -0.121 0.000 1.327 111 K CA 1.241 57.475 56.287 -0.089 0.000 0.983 111 K CB -1.307 31.154 32.500 -0.064 0.000 1.275 111 K HN 0.573 nan 8.250 nan 0.000 0.453 112 K N 2.509 122.811 120.400 -0.162 0.000 2.368 112 K HA 0.122 4.428 4.320 -0.023 0.000 0.282 112 K C -0.407 176.016 176.600 -0.296 0.000 1.035 112 K CA 0.129 56.267 56.287 -0.248 0.000 0.973 112 K CB 0.498 32.804 32.500 -0.322 0.000 0.957 112 K HN -0.011 nan 8.250 nan 0.000 0.474 113 K N 3.504 123.724 120.400 -0.300 0.000 2.156 113 K HA 0.179 4.485 4.320 -0.023 0.000 0.271 113 K C -0.812 175.576 176.600 -0.353 0.000 0.995 113 K CA -0.562 55.556 56.287 -0.282 0.000 0.890 113 K CB 0.854 33.177 32.500 -0.296 0.000 1.073 113 K HN 0.386 nan 8.250 nan 0.000 0.454 114 Y N 0.030 120.222 120.300 -0.181 0.000 2.392 114 Y HA 0.164 4.700 4.550 -0.024 0.000 0.323 114 Y C 1.454 177.338 175.900 -0.026 0.000 1.291 114 Y CA -0.164 57.889 58.100 -0.079 0.000 1.345 114 Y CB 1.051 39.512 38.460 0.002 0.000 1.320 114 Y HN 0.742 nan 8.280 nan 0.000 0.518 115 A N 0.941 123.885 122.820 0.207 0.000 2.015 115 A HA 0.345 4.651 4.320 -0.023 0.000 0.219 115 A C 0.778 178.503 177.584 0.235 0.000 1.163 115 A CA 1.618 53.747 52.037 0.153 0.000 0.646 115 A CB -0.541 18.532 19.000 0.122 0.000 0.806 115 A HN 0.765 nan 8.150 nan 0.000 0.448 116 A N -1.791 121.219 122.820 0.317 0.000 2.540 116 A HA 0.654 4.961 4.320 -0.023 0.000 0.291 116 A C -1.068 176.776 177.584 0.433 0.000 1.083 116 A CA -0.213 52.078 52.037 0.423 0.000 0.650 116 A CB 0.655 19.951 19.000 0.494 0.000 1.292 116 A HN 0.216 nan 8.150 nan 0.000 0.435 117 E N 0.078 120.545 120.200 0.446 0.000 2.278 117 E HA 0.496 4.832 4.350 -0.023 0.000 0.272 117 E C -1.957 174.735 176.600 0.152 0.000 0.890 117 E CA -0.649 55.918 56.400 0.278 0.000 0.770 117 E CB 1.692 31.527 29.700 0.225 0.000 1.212 117 E HN 0.780 nan 8.360 nan 0.000 0.415 118 L N 4.702 125.951 121.223 0.043 0.000 2.292 118 L HA 0.398 4.724 4.340 -0.023 0.000 0.284 118 L C -1.396 175.381 176.870 -0.155 0.000 1.065 118 L CA 0.031 54.696 54.840 -0.292 0.000 0.806 118 L CB 0.812 42.706 42.059 -0.275 0.000 1.175 118 L HN 0.620 nan 8.230 nan 0.000 0.431 119 H N 5.549 124.445 119.070 -0.290 0.000 2.587 119 H HA 0.452 4.994 4.556 -0.023 0.000 0.325 119 H C -1.029 174.168 175.328 -0.219 0.000 1.012 119 H CA -0.854 55.085 56.048 -0.182 0.000 1.213 119 H CB 1.312 30.958 29.762 -0.192 0.000 1.431 119 H HN 0.499 nan 8.280 nan 0.000 0.492 120 L N 4.643 125.898 121.223 0.054 0.000 2.255 120 L HA 0.264 4.590 4.340 -0.023 0.000 0.289 120 L C -0.427 176.395 176.870 -0.079 0.000 1.046 120 L CA -0.654 54.191 54.840 0.010 0.000 0.816 120 L CB 1.081 43.194 42.059 0.090 0.000 1.197 120 L HN 0.361 nan 8.230 nan 0.000 0.427 121 V N 2.944 122.774 119.914 -0.139 0.000 2.407 121 V HA 0.381 4.487 4.120 -0.023 0.000 0.278 121 V C -0.489 175.508 176.094 -0.161 0.000 1.037 121 V CA -0.613 61.673 62.300 -0.024 0.000 0.900 121 V CB 0.957 32.873 31.823 0.154 0.000 0.983 121 V HN 0.643 nan 8.190 nan 0.000 0.459 122 H N 3.367 122.535 119.070 0.163 0.000 2.768 122 H HA 0.648 5.191 4.556 -0.020 0.000 0.371 122 H C -0.799 174.764 175.328 0.392 0.000 1.151 122 H CA -0.671 55.496 56.048 0.198 0.000 1.165 122 H CB 1.652 31.481 29.762 0.112 0.000 1.722 122 H HN 0.783 nan 8.280 nan 0.000 0.543 123 W N 1.202 122.735 121.300 0.388 0.000 2.761 123 W HA 0.440 5.086 4.660 -0.024 0.000 0.340 123 W C -0.804 175.724 176.519 0.014 0.000 1.072 123 W CA -0.904 56.604 57.345 0.272 0.000 1.215 123 W CB 1.035 30.659 29.460 0.274 0.000 1.420 123 W HN 0.450 nan 8.180 nan 0.000 0.519 124 N N 3.042 121.719 118.700 -0.039 0.000 2.431 124 N HA 0.021 4.747 4.740 -0.023 0.000 0.265 124 N C 0.553 175.943 175.510 -0.200 0.000 1.184 124 N CA 0.502 53.155 53.050 -0.661 0.000 0.943 124 N CB 0.923 39.049 38.487 -0.602 0.000 1.080 124 N HN 0.531 nan 8.380 nan 0.000 0.477 128 Y N 1.679 122.031 120.300 0.087 0.000 2.457 128 Y HA 0.349 4.885 4.550 -0.023 0.000 0.263 128 Y C 1.824 177.775 175.900 0.085 0.000 1.164 128 Y CA 0.566 58.708 58.100 0.070 0.000 1.274 128 Y CB 1.039 39.518 38.460 0.032 0.000 1.097 128 Y HN 0.456 nan 8.280 nan 0.000 0.523 129 G N 0.647 109.637 108.800 0.317 0.000 2.550 129 G HA2 -0.347 3.599 3.960 -0.023 0.000 0.233 129 G HA3 -0.347 3.599 3.960 -0.023 0.000 0.233 129 G C -0.035 174.893 174.900 0.047 0.000 1.170 129 G CA 0.692 45.927 45.100 0.226 0.000 0.693 129 G HN 0.521 nan 8.290 nan 0.000 0.512 130 D N -2.093 118.131 120.400 -0.294 0.000 2.615 130 D HA 0.570 5.196 4.640 -0.023 0.000 0.267 130 D C 0.561 176.283 176.300 -0.964 0.000 1.236 130 D CA -0.294 53.205 54.000 -0.835 0.000 0.839 130 D CB -0.005 40.578 40.800 -0.362 0.000 1.380 130 D HN 0.264 nan 8.370 nan 0.000 0.433 131 F N 0.936 120.111 119.950 -1.292 0.000 2.134 131 F HA 0.084 4.599 4.527 -0.020 0.000 0.299 131 F C 2.148 177.726 175.800 -0.370 0.000 1.097 131 F CA 2.371 59.864 58.000 -0.845 0.000 1.264 131 F CB -0.414 38.201 39.000 -0.642 0.000 1.001 131 F HN 0.519 nan 8.300 nan 0.000 0.479 132 G N 0.452 109.122 108.800 -0.216 0.000 2.442 132 G HA2 -0.234 3.713 3.960 -0.023 0.000 0.219 132 G HA3 -0.234 3.713 3.960 -0.023 0.000 0.219 132 G C 1.747 176.498 174.900 -0.248 0.000 1.141 132 G CA 0.717 45.701 45.100 -0.192 0.000 0.763 132 G HN 0.202 nan 8.290 nan 0.000 0.554 133 K N 0.841 121.102 120.400 -0.232 0.000 2.103 133 K HA 0.166 4.472 4.320 -0.023 0.000 0.204 133 K C 2.878 179.306 176.600 -0.286 0.000 1.052 133 K CA 1.011 57.179 56.287 -0.199 0.000 0.945 133 K CB -0.741 31.700 32.500 -0.098 0.000 0.722 133 K HN 0.246 nan 8.250 nan 0.000 0.443 134 A N 1.657 124.316 122.820 -0.268 0.000 1.940 134 A HA -0.135 4.171 4.320 -0.023 0.000 0.219 134 A C 2.274 179.658 177.584 -0.333 0.000 1.176 134 A CA 1.975 53.881 52.037 -0.218 0.000 0.631 134 A CB -0.843 18.173 19.000 0.027 0.000 0.814 134 A HN 0.166 nan 8.150 nan 0.000 0.446 135 V N -2.583 117.059 119.914 -0.454 0.000 3.078 135 V HA -0.155 3.951 4.120 -0.023 0.000 0.265 135 V C 1.512 177.452 176.094 -0.256 0.000 1.122 135 V CA 1.876 63.946 62.300 -0.383 0.000 1.141 135 V CB -1.046 30.493 31.823 -0.472 0.000 0.735 135 V HN 0.636 nan 8.190 nan 0.000 0.498 136 Q N 0.157 119.795 119.800 -0.271 0.000 2.320 136 Q HA 0.211 4.537 4.340 -0.023 0.000 0.201 136 Q C -0.054 175.800 176.000 -0.243 0.000 0.910 136 Q CA 0.096 55.770 55.803 -0.216 0.000 0.946 136 Q CB 0.281 28.902 28.738 -0.194 0.000 1.062 136 Q HN 0.662 nan 8.270 nan 0.000 0.503 137 Q N 0.156 119.769 119.800 -0.311 0.000 2.342 137 Q HA 0.224 4.550 4.340 -0.023 0.000 0.267 137 Q C -2.005 173.912 176.000 -0.138 0.000 1.038 137 Q CA -2.261 53.348 55.803 -0.323 0.000 0.832 137 Q CB 1.364 29.643 28.738 -0.766 0.000 1.323 137 Q HN -0.105 nan 8.270 nan 0.000 0.448 138 P HA -0.114 nan 4.420 nan 0.000 0.223 138 P C 0.082 177.413 177.300 0.052 0.000 1.151 138 P CA 1.206 64.310 63.100 0.005 0.000 0.787 138 P CB 0.353 32.067 31.700 0.024 0.000 0.788 139 D N -1.379 119.087 120.400 0.110 0.000 2.772 139 D HA 0.167 4.793 4.640 -0.023 0.000 0.272 139 D C 1.461 177.954 176.300 0.321 0.000 1.314 139 D CA -0.588 53.535 54.000 0.205 0.000 0.835 139 D CB -0.814 40.123 40.800 0.229 0.000 1.080 139 D HN 0.006 nan 8.370 nan 0.000 0.482 140 G N -0.002 108.914 108.800 0.192 0.000 2.408 140 G HA2 0.137 4.083 3.960 -0.023 0.000 0.215 140 G HA3 0.137 4.083 3.960 -0.023 0.000 0.215 140 G C 0.301 175.386 174.900 0.309 0.000 1.156 140 G CA 0.401 45.626 45.100 0.210 0.000 0.793 140 G HN 0.238 nan 8.290 nan 0.000 0.535 141 L N -0.028 121.349 121.223 0.256 0.000 2.341 141 L HA 0.796 5.122 4.340 -0.023 0.000 0.267 141 L C -0.261 176.681 176.870 0.122 0.000 1.009 141 L CA -1.113 53.885 54.840 0.263 0.000 0.819 141 L CB 2.155 44.260 42.059 0.076 0.000 1.323 141 L HN 0.068 nan 8.230 nan 0.000 0.425 142 A N 2.378 125.213 122.820 0.026 0.000 2.335 142 A HA 0.786 5.093 4.320 -0.023 0.000 0.304 142 A C -1.357 176.102 177.584 -0.208 0.000 1.118 142 A CA -0.514 51.314 52.037 -0.349 0.000 0.757 142 A CB 1.232 19.756 19.000 -0.795 0.000 1.188 142 A HN 0.357 nan 8.150 nan 0.000 0.460 143 V N 3.466 123.085 119.914 -0.491 0.000 2.384 143 V HA 0.349 4.455 4.120 -0.023 0.000 0.287 143 V C -0.465 175.445 176.094 -0.307 0.000 1.020 143 V CA -0.529 61.481 62.300 -0.484 0.000 0.850 143 V CB 1.304 32.450 31.823 -1.128 0.000 0.987 143 V HN 0.802 nan 8.190 nan 0.000 0.436 144 L N 5.394 126.602 121.223 -0.026 0.000 2.261 144 L HA 0.762 5.088 4.340 -0.023 0.000 0.289 144 L C 0.595 177.544 176.870 0.133 0.000 1.059 144 L CA 0.401 55.258 54.840 0.028 0.000 0.816 144 L CB 0.639 42.738 42.059 0.067 0.000 1.191 144 L HN 0.703 nan 8.230 nan 0.000 0.431 145 G N 6.402 115.315 108.800 0.187 0.000 2.343 145 G HA2 0.643 4.589 3.960 -0.023 0.000 0.319 145 G HA3 0.643 4.589 3.960 -0.023 0.000 0.319 145 G C -0.923 173.947 174.900 -0.050 0.000 1.126 145 G CA -0.454 44.790 45.100 0.240 0.000 0.889 145 G HN 0.596 nan 8.290 nan 0.000 0.457 146 I N 1.619 122.133 120.570 -0.093 0.000 2.499 146 I HA 0.294 4.450 4.170 -0.023 0.000 0.288 146 I C -0.825 175.193 176.117 -0.165 0.000 1.048 146 I CA -0.661 60.551 61.300 -0.147 0.000 1.062 146 I CB 2.085 40.069 38.000 -0.027 0.000 1.238 146 I HN 0.245 nan 8.210 nan 0.000 0.426 147 F N 5.823 125.744 119.950 -0.049 0.000 2.418 147 F HA 0.356 4.868 4.527 -0.024 0.000 0.341 147 F C 0.000 175.738 175.800 -0.104 0.000 1.120 147 F CA -0.299 57.583 58.000 -0.197 0.000 1.232 147 F CB 0.559 39.067 39.000 -0.820 0.000 1.175 147 F HN 0.159 nan 8.300 nan 0.000 0.569 148 L N 3.323 124.693 121.223 0.245 0.000 2.333 148 L HA 0.418 4.745 4.340 -0.023 0.000 0.280 148 L C -0.256 176.779 176.870 0.275 0.000 1.004 148 L CA -0.721 54.252 54.840 0.222 0.000 0.820 148 L CB 1.595 43.796 42.059 0.236 0.000 1.247 148 L HN 0.578 nan 8.230 nan 0.000 0.416 149 K N 2.024 122.565 120.400 0.235 0.000 2.221 149 K HA 0.788 5.095 4.320 -0.023 0.000 0.243 149 K C -1.095 175.569 176.600 0.108 0.000 0.968 149 K CA -0.899 55.527 56.287 0.232 0.000 0.846 149 K CB 1.971 34.632 32.500 0.269 0.000 1.141 149 K HN 0.171 nan 8.250 nan 0.000 0.434 150 V N 1.837 121.792 119.914 0.068 0.000 2.432 150 V HA 0.459 4.566 4.120 -0.023 0.000 0.271 150 V C 0.514 176.620 176.094 0.019 0.000 1.046 150 V CA 0.611 62.923 62.300 0.019 0.000 0.945 150 V CB 0.358 32.181 31.823 0.001 0.000 0.992 150 V HN 1.107 nan 8.190 nan 0.000 0.471 151 G N 3.698 112.504 108.800 0.009 0.000 3.218 151 G HA2 0.276 4.222 3.960 -0.023 0.000 0.143 151 G HA3 0.276 4.222 3.960 -0.023 0.000 0.143 151 G C -0.047 174.854 174.900 0.002 0.000 1.220 151 G CA 0.310 45.416 45.100 0.010 0.000 1.382 151 G HN 0.794 nan 8.290 nan 0.000 0.682 152 S N 0.587 116.292 115.700 0.008 0.000 2.585 152 S HA 0.648 5.105 4.470 -0.023 0.000 0.273 152 S C 0.587 175.187 174.600 0.001 0.000 1.339 152 S CA 0.435 58.638 58.200 0.004 0.000 1.028 152 S CB 1.288 64.493 63.200 0.010 0.000 0.906 152 S HN 1.739 nan 8.310 nan 0.000 0.528 153 A N 1.257 124.075 122.820 -0.003 0.000 2.425 153 A HA 0.427 4.734 4.320 -0.023 0.000 0.242 153 A C 0.316 177.908 177.584 0.013 0.000 1.077 153 A CA -0.351 51.682 52.037 -0.005 0.000 0.781 153 A CB -0.104 18.893 19.000 -0.005 0.000 1.020 153 A HN 0.786 nan 8.150 nan 0.000 0.494 154 K N 2.520 122.933 120.400 0.021 0.000 2.268 154 K HA 0.434 4.741 4.320 -0.023 0.000 0.276 154 K C -2.247 174.394 176.600 0.068 0.000 1.080 154 K CA -2.181 54.137 56.287 0.051 0.000 0.910 154 K CB 0.996 33.540 32.500 0.073 0.000 1.163 154 K HN 0.285 nan 8.250 nan 0.000 0.465 155 P HA -0.079 nan 4.420 nan 0.000 0.216 155 P C 0.873 178.237 177.300 0.106 0.000 1.150 155 P CA 0.985 64.125 63.100 0.067 0.000 0.837 155 P CB 0.288 32.015 31.700 0.045 0.000 0.786 156 G N -0.582 108.287 108.800 0.115 0.000 2.559 156 G HA2 -0.175 3.771 3.960 -0.023 0.000 0.216 156 G HA3 -0.175 3.771 3.960 -0.023 0.000 0.216 156 G C 1.266 176.368 174.900 0.338 0.000 1.126 156 G CA 0.136 45.333 45.100 0.160 0.000 0.778 156 G HN 0.237 nan 8.290 nan 0.000 0.543 157 L N -0.231 121.163 121.223 0.285 0.000 2.446 157 L HA 0.279 4.605 4.340 -0.023 0.000 0.219 157 L C 2.476 179.512 176.870 0.276 0.000 1.116 157 L CA 1.040 56.080 54.840 0.332 0.000 0.844 157 L CB 0.044 42.233 42.059 0.216 0.000 0.970 157 L HN 0.186 nan 8.230 nan 0.000 0.457 158 Q N 0.171 120.100 119.800 0.214 0.000 2.124 158 Q HA -0.205 4.122 4.340 -0.023 0.000 0.202 158 Q C 2.078 178.189 176.000 0.186 0.000 0.977 158 Q CA 1.772 57.664 55.803 0.149 0.000 0.850 158 Q CB -0.058 28.740 28.738 0.100 0.000 0.901 158 Q HN 0.454 nan 8.270 nan 0.000 0.429 159 K N -0.994 119.584 120.400 0.297 0.000 2.147 159 K HA -0.095 4.211 4.320 -0.023 0.000 0.205 159 K C 1.922 178.742 176.600 0.366 0.000 1.049 159 K CA 1.294 57.783 56.287 0.338 0.000 0.936 159 K CB -0.025 32.736 32.500 0.435 0.000 0.722 159 K HN 0.078 nan 8.250 nan 0.000 0.446 160 V N 0.794 120.885 119.914 0.295 0.000 2.307 160 V HA -0.218 3.888 4.120 -0.023 0.000 0.245 160 V C 2.242 178.262 176.094 -0.124 0.000 1.045 160 V CA 1.446 63.740 62.300 -0.008 0.000 1.024 160 V CB -0.310 31.552 31.823 0.065 0.000 0.651 160 V HN 0.068 nan 8.190 nan 0.000 0.449 161 V N 0.292 120.207 119.914 0.001 0.000 2.332 161 V HA -0.286 3.821 4.120 -0.023 0.000 0.248 161 V C 2.180 178.227 176.094 -0.078 0.000 1.055 161 V CA 2.266 64.542 62.300 -0.040 0.000 1.038 161 V CB -0.670 31.154 31.823 0.001 0.000 0.651 161 V HN 0.570 nan 8.190 nan 0.000 0.450 162 D N -0.880 119.511 120.400 -0.016 0.000 2.312 162 D HA -0.058 4.569 4.640 -0.023 0.000 0.211 162 D C 1.828 178.107 176.300 -0.035 0.000 0.964 162 D CA 0.769 54.763 54.000 -0.011 0.000 0.877 162 D CB 0.312 41.133 40.800 0.036 0.000 0.924 162 D HN 0.360 nan 8.370 nan 0.000 0.515 163 V N 0.505 120.376 119.914 -0.072 0.000 3.608 163 V HA 0.027 4.133 4.120 -0.023 0.000 0.269 163 V C 1.990 177.950 176.094 -0.224 0.000 1.245 163 V CA 0.313 62.547 62.300 -0.111 0.000 1.138 163 V CB -0.116 31.654 31.823 -0.089 0.000 0.841 163 V HN 0.132 nan 8.190 nan 0.000 0.451 164 L N -0.404 120.647 121.223 -0.288 0.000 2.191 164 L HA -0.121 4.205 4.340 -0.023 0.000 0.212 164 L C 2.117 178.859 176.870 -0.214 0.000 1.103 164 L CA 1.394 56.023 54.840 -0.353 0.000 0.769 164 L CB -0.638 41.174 42.059 -0.411 0.000 0.908 164 L HN 0.315 nan 8.230 nan 0.000 0.438 165 D N -0.265 120.049 120.400 -0.144 0.000 2.263 165 D HA -0.133 4.494 4.640 -0.023 0.000 0.208 165 D C 2.241 178.489 176.300 -0.086 0.000 0.971 165 D CA 1.519 55.462 54.000 -0.095 0.000 0.867 165 D CB 0.081 40.841 40.800 -0.066 0.000 0.929 165 D HN 0.376 nan 8.370 nan 0.000 0.492 166 S N -0.085 115.555 115.700 -0.101 0.000 2.548 166 S HA 0.016 4.472 4.470 -0.023 0.000 0.215 166 S C 1.331 175.875 174.600 -0.093 0.000 0.976 166 S CA -0.314 57.837 58.200 -0.082 0.000 0.908 166 S CB -0.354 62.806 63.200 -0.067 0.000 0.781 166 S HN 0.401 nan 8.310 nan 0.000 0.519 167 I N -2.243 118.251 120.570 -0.127 0.000 3.083 167 I HA 0.517 4.674 4.170 -0.023 0.000 0.336 167 I C 0.941 176.999 176.117 -0.099 0.000 1.497 167 I CA -0.758 60.471 61.300 -0.118 0.000 0.936 167 I CB 0.525 38.431 38.000 -0.157 0.000 1.671 167 I HN -0.070 nan 8.210 nan 0.000 0.535 168 K N 1.646 121.999 120.400 -0.078 0.000 2.103 168 K HA -0.056 4.251 4.320 -0.023 0.000 0.207 168 K C 0.697 177.277 176.600 -0.033 0.000 1.048 168 K CA 1.923 58.175 56.287 -0.058 0.000 0.930 168 K CB 0.100 32.573 32.500 -0.044 0.000 0.716 168 K HN 0.718 nan 8.250 nan 0.000 0.444 169 T N -1.754 112.782 114.554 -0.029 0.000 2.942 169 T HA 0.245 4.581 4.350 -0.023 0.000 0.289 169 T C -0.719 173.970 174.700 -0.018 0.000 1.044 169 T CA -1.121 60.970 62.100 -0.015 0.000 1.023 169 T CB 1.859 70.720 68.868 -0.012 0.000 1.123 169 T HN 0.061 nan 8.240 nan 0.000 0.512 170 K N 0.215 120.606 120.400 -0.014 0.000 2.491 170 K HA 0.292 4.599 4.320 -0.023 0.000 0.279 170 K C 1.393 177.970 176.600 -0.039 0.000 1.026 170 K CA 1.381 57.648 56.287 -0.033 0.000 1.070 170 K CB -0.678 31.790 32.500 -0.053 0.000 0.887 170 K HN 1.144 nan 8.250 nan 0.000 0.481 171 G N 3.201 111.976 108.800 -0.041 0.000 2.195 171 G HA2 -0.254 3.692 3.960 -0.023 0.000 0.246 171 G HA3 -0.254 3.692 3.960 -0.023 0.000 0.246 171 G C -0.286 174.593 174.900 -0.036 0.000 0.984 171 G CA 0.037 45.114 45.100 -0.039 0.000 0.633 171 G HN 0.602 nan 8.290 nan 0.000 0.525 172 K N 1.357 121.734 120.400 -0.037 0.000 2.298 172 K HA 0.527 4.834 4.320 -0.023 0.000 0.280 172 K C 0.378 176.948 176.600 -0.051 0.000 1.032 172 K CA 0.586 56.847 56.287 -0.043 0.000 0.958 172 K CB 1.201 33.673 32.500 -0.047 0.000 0.978 172 K HN 0.517 nan 8.250 nan 0.000 0.472 173 S N 0.359 116.028 115.700 -0.051 0.000 2.599 173 S HA 0.833 5.289 4.470 -0.023 0.000 0.287 173 S C -1.153 173.414 174.600 -0.056 0.000 1.105 173 S CA -1.023 57.141 58.200 -0.059 0.000 0.899 173 S CB 2.168 65.340 63.200 -0.048 0.000 1.100 173 S HN 0.641 nan 8.310 nan 0.000 0.482 174 A N 1.118 123.901 122.820 -0.061 0.000 2.515 174 A HA 0.682 4.988 4.320 -0.023 0.000 0.298 174 A C -1.173 176.415 177.584 0.006 0.000 1.059 174 A CA -0.845 51.173 52.037 -0.032 0.000 0.698 174 A CB 0.870 19.843 19.000 -0.044 0.000 1.289 174 A HN 0.807 nan 8.150 nan 0.000 0.404 175 D N 0.310 120.726 120.400 0.028 0.000 2.472 175 D HA 0.260 4.886 4.640 -0.023 0.000 0.237 175 D C -1.070 175.321 176.300 0.152 0.000 1.141 175 D CA 1.489 55.520 54.000 0.051 0.000 0.875 175 D CB 0.459 41.274 40.800 0.025 0.000 1.192 175 D HN 0.350 nan 8.370 nan 0.000 0.450 176 F N 1.514 121.410 119.950 -0.090 0.000 2.946 176 F HA 0.068 4.589 4.527 -0.010 0.000 0.375 176 F C -0.232 175.520 175.800 -0.079 0.000 1.320 176 F CA -0.524 57.420 58.000 -0.093 0.000 1.181 176 F CB 0.430 39.336 39.000 -0.156 0.000 2.051 176 F HN 0.114 nan 8.300 nan 0.000 0.622 177 T N -1.218 113.225 114.554 -0.185 0.000 2.918 177 T HA 0.384 4.720 4.350 -0.023 0.000 0.283 177 T C 0.463 175.049 174.700 -0.190 0.000 1.001 177 T CA -0.111 61.898 62.100 -0.151 0.000 1.041 177 T CB 1.369 70.190 68.868 -0.078 0.000 1.028 177 T HN 0.494 nan 8.240 nan 0.000 0.511 178 N N -1.464 117.178 118.700 -0.098 0.000 2.741 178 N HA -0.183 4.543 4.740 -0.023 0.000 0.251 178 N C -0.906 174.570 175.510 -0.057 0.000 1.112 178 N CA 0.548 53.561 53.050 -0.062 0.000 0.750 178 N CB -1.848 36.600 38.487 -0.066 0.000 1.119 178 N HN 0.655 nan 8.380 nan 0.000 0.561 179 F N 1.662 121.493 119.950 -0.198 0.000 2.410 179 F HA 0.326 4.845 4.527 -0.014 0.000 0.348 179 F C 0.314 176.195 175.800 0.134 0.000 1.106 179 F CA -0.860 57.084 58.000 -0.093 0.000 1.163 179 F CB 0.742 39.678 39.000 -0.107 0.000 1.129 179 F HN -0.040 nan 8.300 nan 0.000 0.516 180 D N 8.437 128.391 120.400 -0.744 0.000 2.412 180 D HA 0.271 4.897 4.640 -0.023 0.000 0.224 180 D C -1.841 174.161 176.300 -0.497 0.000 1.093 180 D CA -2.421 51.344 54.000 -0.391 0.000 0.850 180 D CB 1.590 42.235 40.800 -0.259 0.000 1.046 180 D HN 0.290 nan 8.370 nan 0.000 0.507 181 P HA -0.030 nan 4.420 nan 0.000 0.237 181 P C 1.045 178.405 177.300 0.100 0.000 1.178 181 P CA 0.255 63.417 63.100 0.102 0.000 0.766 181 P CB 0.444 32.178 31.700 0.056 0.000 0.876 182 R N -0.051 120.514 120.500 0.109 0.000 2.152 182 R HA -0.030 4.297 4.340 -0.023 0.000 0.232 182 R C 2.400 178.720 176.300 0.033 0.000 1.117 182 R CA 1.348 57.515 56.100 0.111 0.000 0.981 182 R CB -1.019 29.324 30.300 0.071 0.000 0.870 182 R HN 0.235 nan 8.270 nan 0.000 0.451 183 G N 0.171 108.957 108.800 -0.024 0.000 2.776 183 G HA2 -0.081 3.865 3.960 -0.023 0.000 0.209 183 G HA3 -0.081 3.865 3.960 -0.023 0.000 0.209 183 G C 1.111 176.050 174.900 0.065 0.000 1.145 183 G CA 0.072 45.171 45.100 -0.003 0.000 0.791 183 G HN 0.177 nan 8.290 nan 0.000 0.530 184 L N -0.093 121.177 121.223 0.078 0.000 2.640 184 L HA 0.378 4.705 4.340 -0.023 0.000 0.230 184 L C 0.601 177.509 176.870 0.062 0.000 1.123 184 L CA -0.195 54.702 54.840 0.096 0.000 0.900 184 L CB 0.129 42.216 42.059 0.047 0.000 1.146 184 L HN 0.071 nan 8.230 nan 0.000 0.484 185 L N 1.412 122.663 121.223 0.046 0.000 2.395 185 L HA 0.324 4.650 4.340 -0.023 0.000 0.269 185 L C -1.833 175.046 176.870 0.015 0.000 1.133 185 L CA -1.752 53.101 54.840 0.022 0.000 0.812 185 L CB 0.438 42.497 42.059 0.001 0.000 1.125 185 L HN -0.151 nan 8.230 nan 0.000 0.452 186 P HA 0.055 nan 4.420 nan 0.000 0.279 186 P C 0.103 177.390 177.300 -0.021 0.000 1.282 186 P CA -0.443 62.656 63.100 -0.003 0.000 0.788 186 P CB 0.908 32.602 31.700 -0.009 0.000 1.139 187 E N -0.147 120.038 120.200 -0.026 0.000 2.046 187 E HA -0.074 4.262 4.350 -0.023 0.000 0.190 187 E C 0.554 177.123 176.600 -0.051 0.000 0.982 187 E CA 0.600 56.979 56.400 -0.034 0.000 0.800 187 E CB -0.098 29.583 29.700 -0.031 0.000 0.756 187 E HN 0.351 nan 8.360 nan 0.000 0.449 188 S N -0.362 115.297 115.700 -0.068 0.000 2.554 188 S HA 0.263 4.719 4.470 -0.023 0.000 0.278 188 S C 0.445 174.992 174.600 -0.087 0.000 1.242 188 S CA -0.663 57.481 58.200 -0.093 0.000 1.051 188 S CB 1.019 64.133 63.200 -0.144 0.000 0.986 188 S HN 0.324 nan 8.310 nan 0.000 0.502 189 L N 2.848 124.029 121.223 -0.070 0.000 2.872 189 L HA 0.316 4.642 4.340 -0.023 0.000 0.245 189 L C -0.192 176.698 176.870 0.033 0.000 1.211 189 L CA -0.348 54.476 54.840 -0.028 0.000 1.013 189 L CB -0.103 41.941 42.059 -0.025 0.000 1.326 189 L HN 0.527 nan 8.230 nan 0.000 0.525 190 D N 1.351 121.680 120.400 -0.117 0.000 2.443 190 D HA 0.177 4.803 4.640 -0.023 0.000 0.239 190 D C -0.434 175.759 176.300 -0.179 0.000 1.136 190 D CA 0.803 54.655 54.000 -0.248 0.000 0.879 190 D CB 0.595 40.982 40.800 -0.689 0.000 1.195 190 D HN 0.145 nan 8.370 nan 0.000 0.443 191 Y N -1.267 118.971 120.300 -0.103 0.000 2.625 191 Y HA 0.606 5.142 4.550 -0.022 0.000 0.338 191 Y C -1.279 174.628 175.900 0.010 0.000 1.123 191 Y CA -1.481 56.577 58.100 -0.070 0.000 1.046 191 Y CB 0.974 39.435 38.460 0.002 0.000 1.299 191 Y HN 0.229 nan 8.280 nan 0.000 0.464 192 W N 0.856 122.421 121.300 0.440 0.000 2.578 192 W HA 0.639 5.285 4.660 -0.024 0.000 0.346 192 W C -0.630 176.145 176.519 0.427 0.000 1.075 192 W CA -0.708 56.838 57.345 0.335 0.000 1.233 192 W CB 2.259 31.882 29.460 0.272 0.000 1.358 192 W HN 0.710 nan 8.180 nan 0.000 0.574 193 T N 2.136 117.052 114.554 0.603 0.000 2.916 193 T HA 0.639 4.976 4.350 -0.023 0.000 0.305 193 T C -1.747 173.221 174.700 0.446 0.000 1.119 193 T CA -0.250 62.123 62.100 0.455 0.000 1.008 193 T CB 1.347 70.430 68.868 0.357 0.000 1.129 193 T HN 0.329 nan 8.240 nan 0.000 0.480 194 Y N 1.797 122.240 120.300 0.238 0.000 2.641 194 Y HA 0.749 5.285 4.550 -0.024 0.000 0.333 194 Y C -3.279 172.756 175.900 0.225 0.000 1.174 194 Y CA -2.485 55.732 58.100 0.196 0.000 1.057 194 Y CB 0.625 39.186 38.460 0.169 0.000 1.322 194 Y HN 0.397 nan 8.280 nan 0.000 0.457 195 P HA 0.510 nan 4.420 nan 0.000 0.286 195 P C -0.424 176.961 177.300 0.141 0.000 1.269 195 P CA 0.431 63.567 63.100 0.059 0.000 0.787 195 P CB 1.873 33.644 31.700 0.118 0.000 0.920 196 G N 1.676 110.555 108.800 0.130 0.000 3.003 196 G HA2 0.641 4.587 3.960 -0.023 0.000 0.243 196 G HA3 0.641 4.587 3.960 -0.023 0.000 0.243 196 G C -1.016 174.060 174.900 0.294 0.000 1.176 196 G CA -0.353 44.941 45.100 0.324 0.000 0.812 196 G HN 0.652 nan 8.290 nan 0.000 0.584 197 S N -1.340 114.612 115.700 0.419 0.000 2.697 197 S HA 0.702 5.158 4.470 -0.023 0.000 0.289 197 S C -0.465 174.361 174.600 0.377 0.000 1.149 197 S CA -0.768 57.601 58.200 0.282 0.000 0.850 197 S CB 1.069 64.381 63.200 0.186 0.000 1.151 197 S HN 0.675 nan 8.310 nan 0.000 0.491 198 L N 1.705 123.048 121.223 0.199 0.000 2.514 198 L HA 0.193 4.519 4.340 -0.023 0.000 0.280 198 L C 1.774 178.762 176.870 0.197 0.000 1.223 198 L CA 0.160 55.119 54.840 0.197 0.000 0.864 198 L CB 0.242 42.330 42.059 0.049 0.000 1.118 198 L HN 1.083 nan 8.230 nan 0.000 0.494 199 T N -3.123 111.592 114.554 0.268 0.000 3.107 199 T HA 0.059 4.395 4.350 -0.023 0.000 0.249 199 T C 0.589 175.378 174.700 0.147 0.000 1.096 199 T CA 0.168 62.397 62.100 0.216 0.000 1.012 199 T CB -0.281 68.719 68.868 0.221 0.000 0.977 199 T HN 0.755 nan 8.240 nan 0.000 0.527 200 T N -1.215 113.275 114.554 -0.106 0.000 2.916 200 T HA 0.636 4.973 4.350 -0.023 0.000 0.292 200 T C -3.361 170.708 174.700 -1.052 0.000 1.055 200 T CA -2.515 59.153 62.100 -0.720 0.000 1.009 200 T CB 1.683 70.204 68.868 -0.580 0.000 1.118 200 T HN -0.234 nan 8.240 nan 0.000 0.497 201 P HA 0.103 nan 4.420 nan 0.000 0.264 201 P C -1.743 174.896 177.300 -1.102 0.000 1.179 201 P CA -0.885 61.072 63.100 -1.905 0.000 0.763 201 P CB 0.091 29.912 31.700 -3.131 0.000 0.806 202 P HA 0.082 nan 4.420 nan 0.000 0.249 202 P C 0.214 177.307 177.300 -0.345 0.000 1.241 202 P CA 0.249 63.002 63.100 -0.579 0.000 0.781 202 P CB -0.028 31.593 31.700 -0.132 0.000 1.088 203 L N -2.865 118.150 121.223 -0.347 0.000 4.040 203 L HA -0.205 4.122 4.340 -0.023 0.000 0.410 203 L C 0.302 177.150 176.870 -0.038 0.000 1.187 203 L CA 0.043 54.790 54.840 -0.155 0.000 0.956 203 L CB -2.278 39.711 42.059 -0.117 0.000 2.022 203 L HN 0.075 nan 8.230 nan 0.000 0.897 204 L N 0.707 121.901 121.223 -0.048 0.000 2.485 204 L HA 0.033 4.359 4.340 -0.023 0.000 0.275 204 L C 1.254 178.130 176.870 0.011 0.000 1.207 204 L CA 0.396 55.223 54.840 -0.022 0.000 0.855 204 L CB 0.244 42.270 42.059 -0.057 0.000 1.114 204 L HN 0.137 nan 8.230 nan 0.000 0.485 205 E N 2.289 122.500 120.200 0.018 0.000 2.122 205 E HA 0.071 4.407 4.350 -0.023 0.000 0.288 205 E C 0.212 176.825 176.600 0.020 0.000 1.260 205 E CA -0.238 56.189 56.400 0.044 0.000 1.344 205 E CB 0.085 29.818 29.700 0.055 0.000 1.337 205 E HN 0.727 nan 8.360 nan 0.000 0.484 206 C N -1.433 117.869 119.300 0.004 0.000 3.525 206 C HA 0.394 4.841 4.460 -0.023 0.000 0.289 206 C C 0.428 175.402 174.990 -0.027 0.000 1.496 206 C CA -0.626 58.376 59.018 -0.026 0.000 1.804 206 C CB -0.867 26.826 27.740 -0.079 0.000 2.708 206 C HN 0.123 nan 8.230 nan 0.000 0.642 207 V N 2.322 122.209 119.914 -0.045 0.000 2.417 207 V HA 0.419 4.526 4.120 -0.023 0.000 0.291 207 V C 0.130 176.096 176.094 -0.214 0.000 1.024 207 V CA 0.335 62.516 62.300 -0.199 0.000 0.861 207 V CB 1.651 33.231 31.823 -0.406 0.000 0.985 207 V HN 0.431 nan 8.190 nan 0.000 0.436 208 T N 4.857 119.261 114.554 -0.250 0.000 2.723 208 T HA 0.236 4.572 4.350 -0.023 0.000 0.297 208 T C -0.414 174.043 174.700 -0.405 0.000 0.925 208 T CA 0.037 61.984 62.100 -0.254 0.000 1.030 208 T CB -0.051 68.685 68.868 -0.220 0.000 0.905 208 T HN 0.562 nan 8.240 nan 0.000 0.502 209 W N 3.667 124.748 121.300 -0.366 0.000 2.287 209 W HA 0.538 5.182 4.660 -0.027 0.000 0.313 209 W C 0.040 176.431 176.519 -0.214 0.000 1.267 209 W CA -0.731 56.405 57.345 -0.348 0.000 1.201 209 W CB 0.510 29.606 29.460 -0.607 0.000 1.196 209 W HN 0.460 nan 8.180 nan 0.000 0.536 210 I N 4.664 125.277 120.570 0.072 0.000 2.448 210 I HA 0.225 4.381 4.170 -0.023 0.000 0.281 210 I C -0.871 175.327 176.117 0.135 0.000 1.027 210 I CA -0.891 60.427 61.300 0.031 0.000 1.111 210 I CB 1.029 38.872 38.000 -0.262 0.000 1.236 210 I HN -0.091 nan 8.210 nan 0.000 0.452 211 V N 6.927 126.999 119.914 0.263 0.000 2.384 211 V HA 0.391 4.497 4.120 -0.023 0.000 0.287 211 V C 0.307 176.574 176.094 0.288 0.000 1.020 211 V CA -0.610 61.810 62.300 0.200 0.000 0.850 211 V CB 1.815 33.724 31.823 0.144 0.000 0.987 211 V HN 0.502 nan 8.190 nan 0.000 0.436 212 L N 4.377 125.665 121.223 0.109 0.000 2.426 212 L HA 0.278 4.604 4.340 -0.023 0.000 0.271 212 L C 1.735 178.664 176.870 0.098 0.000 1.169 212 L CA -0.028 54.851 54.840 0.066 0.000 0.836 212 L CB 0.625 42.683 42.059 -0.002 0.000 1.112 212 L HN 0.728 nan 8.230 nan 0.000 0.465 213 K N 2.500 122.786 120.400 -0.190 0.000 2.097 213 K HA -0.094 4.212 4.320 -0.023 0.000 0.205 213 K C 0.632 177.222 176.600 -0.016 0.000 1.050 213 K CA 1.024 57.124 56.287 -0.311 0.000 0.938 213 K CB 0.244 32.172 32.500 -0.954 0.000 0.718 213 K HN 0.627 nan 8.250 nan 0.000 0.442 214 E N 2.004 122.160 120.200 -0.072 0.000 2.152 214 E HA 0.181 4.517 4.350 -0.023 0.000 0.285 214 E C -2.431 174.192 176.600 0.039 0.000 1.043 214 E CA -2.687 53.701 56.400 -0.020 0.000 0.839 214 E CB 1.162 30.822 29.700 -0.067 0.000 1.069 214 E HN 0.101 nan 8.360 nan 0.000 0.399 215 P HA 0.130 nan 4.420 nan 0.000 0.274 215 P C -0.471 176.862 177.300 0.054 0.000 1.246 215 P CA -0.183 62.941 63.100 0.040 0.000 0.795 215 P CB 0.494 32.185 31.700 -0.014 0.000 1.006 216 I N -2.025 118.587 120.570 0.069 0.000 2.664 216 I HA 0.616 4.773 4.170 -0.023 0.000 0.308 216 I C -0.123 176.045 176.117 0.085 0.000 0.984 216 I CA -0.803 60.541 61.300 0.073 0.000 1.213 216 I CB 1.726 39.776 38.000 0.085 0.000 1.379 216 I HN 0.224 nan 8.210 nan 0.000 0.501 217 S N 4.415 120.156 115.700 0.068 0.000 2.489 217 S HA 0.772 5.228 4.470 -0.023 0.000 0.291 217 S C -0.283 174.339 174.600 0.036 0.000 1.151 217 S CA -0.560 57.675 58.200 0.059 0.000 1.082 217 S CB 1.518 64.747 63.200 0.048 0.000 1.019 217 S HN 0.943 nan 8.310 nan 0.000 0.492 218 V N 0.108 120.028 119.914 0.011 0.000 3.046 218 V HA 0.912 5.018 4.120 -0.023 0.000 0.316 218 V C 0.099 176.158 176.094 -0.059 0.000 1.104 218 V CA -0.748 61.528 62.300 -0.041 0.000 1.006 218 V CB 1.307 33.062 31.823 -0.114 0.000 1.058 218 V HN 1.160 nan 8.190 nan 0.000 0.440 219 S N 0.753 116.405 115.700 -0.080 0.000 2.652 219 S HA 0.323 4.779 4.470 -0.023 0.000 0.270 219 S C 1.392 175.932 174.600 -0.100 0.000 1.243 219 S CA 0.347 58.506 58.200 -0.069 0.000 0.999 219 S CB 1.221 64.388 63.200 -0.055 0.000 0.973 219 S HN 1.508 nan 8.310 nan 0.000 0.544 220 S N 0.683 116.340 115.700 -0.071 0.000 2.374 220 S HA -0.194 4.262 4.470 -0.023 0.000 0.227 220 S C 1.527 176.069 174.600 -0.097 0.000 1.037 220 S CA 1.960 60.116 58.200 -0.073 0.000 1.024 220 S CB -0.839 62.336 63.200 -0.041 0.000 0.861 220 S HN 0.796 nan 8.310 nan 0.000 0.456 221 E N 0.932 121.080 120.200 -0.087 0.000 2.106 221 E HA -0.062 4.275 4.350 -0.023 0.000 0.192 221 E C 2.388 178.905 176.600 -0.138 0.000 0.984 221 E CA 1.099 57.446 56.400 -0.088 0.000 0.806 221 E CB -0.238 29.426 29.700 -0.060 0.000 0.750 221 E HN 0.642 nan 8.360 nan 0.000 0.458 222 Q N -0.068 119.624 119.800 -0.181 0.000 2.050 222 Q HA -0.118 4.208 4.340 -0.023 0.000 0.202 222 Q C 2.324 178.005 176.000 -0.532 0.000 0.980 222 Q CA 1.441 57.070 55.803 -0.290 0.000 0.840 222 Q CB -0.233 28.340 28.738 -0.276 0.000 0.898 222 Q HN 0.208 nan 8.270 nan 0.000 0.424 223 V N 0.579 120.178 119.914 -0.524 0.000 2.548 223 V HA -0.175 3.931 4.120 -0.023 0.000 0.249 223 V C 1.933 177.822 176.094 -0.342 0.000 1.055 223 V CA 0.907 62.817 62.300 -0.649 0.000 1.065 223 V CB -0.193 31.392 31.823 -0.397 0.000 0.681 223 V HN 0.298 nan 8.190 nan 0.000 0.462 224 L N 0.280 121.387 121.223 -0.193 0.000 2.079 224 L HA -0.174 4.152 4.340 -0.023 0.000 0.210 224 L C 2.418 179.243 176.870 -0.074 0.000 1.081 224 L CA 1.950 56.737 54.840 -0.088 0.000 0.752 224 L CB -1.139 40.884 42.059 -0.061 0.000 0.896 224 L HN 0.359 nan 8.230 nan 0.000 0.433 225 K N -1.893 118.440 120.400 -0.112 0.000 2.148 225 K HA -0.135 4.172 4.320 -0.023 0.000 0.204 225 K C 2.024 178.617 176.600 -0.011 0.000 1.050 225 K CA 0.782 57.032 56.287 -0.062 0.000 0.942 225 K CB -0.176 32.283 32.500 -0.070 0.000 0.724 225 K HN 0.082 nan 8.250 nan 0.000 0.446 226 F N 1.605 121.319 119.950 -0.392 0.000 2.126 226 F HA -0.128 4.392 4.527 -0.010 0.000 0.299 226 F C 1.955 177.571 175.800 -0.307 0.000 1.096 226 F CA 1.216 58.822 58.000 -0.657 0.000 1.255 226 F CB -0.562 37.604 39.000 -1.390 0.000 0.997 226 F HN -0.052 nan 8.300 nan 0.000 0.479 227 R N 0.113 120.659 120.500 0.077 0.000 2.316 227 R HA -0.063 4.263 4.340 -0.023 0.000 0.202 227 R C 1.576 177.958 176.300 0.136 0.000 1.029 227 R CA 0.500 56.739 56.100 0.233 0.000 1.018 227 R CB -0.200 30.214 30.300 0.189 0.000 0.888 227 R HN 0.286 nan 8.270 nan 0.000 0.471 228 K N 0.242 120.681 120.400 0.065 0.000 2.393 228 K HA 0.132 4.438 4.320 -0.023 0.000 0.193 228 K C 0.426 177.037 176.600 0.018 0.000 1.026 228 K CA 0.012 56.317 56.287 0.030 0.000 1.064 228 K CB 0.318 32.817 32.500 -0.001 0.000 0.833 228 K HN 0.064 nan 8.250 nan 0.000 0.521 229 L N 1.341 122.586 121.223 0.037 0.000 2.476 229 L HA 0.008 4.334 4.340 -0.023 0.000 0.264 229 L C 0.144 177.006 176.870 -0.014 0.000 1.224 229 L CA 0.205 55.058 54.840 0.021 0.000 0.821 229 L CB 0.247 42.365 42.059 0.098 0.000 1.101 229 L HN 0.159 nan 8.230 nan 0.000 0.488 230 N N -0.435 118.245 118.700 -0.033 0.000 2.269 230 N HA 0.257 4.983 4.740 -0.023 0.000 0.304 230 N C -0.048 175.441 175.510 -0.035 0.000 1.072 230 N CA -0.703 52.323 53.050 -0.040 0.000 0.802 230 N CB 1.666 40.159 38.487 0.011 0.000 1.348 230 N HN 0.352 nan 8.380 nan 0.000 0.484 231 F N 0.560 120.529 119.950 0.032 0.000 2.259 231 F HA -0.050 4.431 4.527 -0.076 0.000 0.298 231 F C 1.625 177.389 175.800 -0.060 0.000 1.088 231 F CA 0.377 58.365 58.000 -0.020 0.000 1.358 231 F CB -0.221 38.775 39.000 -0.007 0.000 1.040 231 F HN 0.491 nan 8.300 nan 0.000 0.505 232 N N 0.675 119.472 118.700 0.161 0.000 2.445 232 N HA 0.205 4.931 4.740 -0.023 0.000 0.264 232 N C 0.456 175.981 175.510 0.024 0.000 1.227 232 N CA 0.153 53.243 53.050 0.067 0.000 0.963 232 N CB 0.745 39.270 38.487 0.064 0.000 1.188 232 N HN 0.081 nan 8.380 nan 0.000 0.491 233 G N -0.693 108.107 108.800 0.000 0.000 2.537 233 G HA2 0.093 4.039 3.960 -0.023 0.000 0.273 233 G HA3 0.093 4.039 3.960 -0.023 0.000 0.273 233 G C -0.330 174.568 174.900 -0.004 0.000 1.189 233 G CA -0.543 44.551 45.100 -0.011 0.000 0.881 233 G HN 0.754 nan 8.290 nan 0.000 0.535 234 E N -0.441 119.753 120.200 -0.009 0.000 2.465 234 E HA 0.304 4.641 4.350 -0.023 0.000 0.260 234 E C 1.382 177.979 176.600 -0.005 0.000 0.980 234 E CA 0.956 57.352 56.400 -0.007 0.000 0.927 234 E CB 0.021 29.714 29.700 -0.012 0.000 0.934 234 E HN 1.040 nan 8.360 nan 0.000 0.459 235 G N 3.505 112.304 108.800 -0.001 0.000 2.179 235 G HA2 -0.295 3.652 3.960 -0.023 0.000 0.260 235 G HA3 -0.295 3.652 3.960 -0.023 0.000 0.260 235 G C 0.008 174.909 174.900 0.002 0.000 0.977 235 G CA 0.491 45.590 45.100 -0.001 0.000 0.641 235 G HN 0.596 nan 8.290 nan 0.000 0.533 236 E N 0.671 120.874 120.200 0.004 0.000 2.250 236 E HA 0.493 4.829 4.350 -0.023 0.000 0.265 236 E C -2.394 174.215 176.600 0.016 0.000 1.033 236 E CA -2.117 54.287 56.400 0.008 0.000 0.888 236 E CB 0.931 30.634 29.700 0.006 0.000 1.151 236 E HN 0.088 nan 8.360 nan 0.000 0.412 237 P HA -0.056 nan 4.420 nan 0.000 0.264 237 P C -0.883 176.443 177.300 0.043 0.000 1.193 237 P CA 0.302 63.419 63.100 0.029 0.000 0.763 237 P CB 0.365 32.083 31.700 0.029 0.000 0.810 238 E N 2.881 123.108 120.200 0.044 0.000 2.290 238 E HA 0.058 4.394 4.350 -0.023 0.000 0.277 238 E C -0.675 175.973 176.600 0.079 0.000 1.035 238 E CA -0.134 56.299 56.400 0.054 0.000 0.873 238 E CB 0.320 30.044 29.700 0.041 0.000 1.029 238 E HN 0.377 nan 8.360 nan 0.000 0.419 239 E N 4.561 124.829 120.200 0.112 0.000 2.244 239 E HA 0.247 4.583 4.350 -0.023 0.000 0.260 239 E C -0.718 175.974 176.600 0.152 0.000 0.884 239 E CA -0.526 55.977 56.400 0.173 0.000 0.777 239 E CB 1.533 31.390 29.700 0.262 0.000 1.197 239 E HN 0.476 nan 8.360 nan 0.000 0.416 240 L N 3.025 124.308 121.223 0.099 0.000 2.490 240 L HA 0.150 4.476 4.340 -0.023 0.000 0.274 240 L C 0.592 177.322 176.870 -0.234 0.000 1.201 240 L CA 0.192 55.031 54.840 -0.000 0.000 0.869 240 L CB 0.274 42.366 42.059 0.054 0.000 1.123 240 L HN 0.557 nan 8.230 nan 0.000 0.484 241 M N 6.176 125.494 119.600 -0.470 0.000 2.618 241 M HA 0.308 4.774 4.480 -0.023 0.000 0.322 241 M C -0.772 175.308 176.300 -0.367 0.000 1.471 241 M CA -0.275 54.368 55.300 -1.094 0.000 1.450 241 M CB -0.164 32.042 32.600 -0.657 0.000 1.444 241 M HN 0.467 nan 8.290 nan 0.000 0.471 242 V N 0.880 120.600 119.914 -0.322 0.000 3.114 242 V HA 0.565 4.672 4.120 -0.023 0.000 0.308 242 V C -0.380 175.698 176.094 -0.026 0.000 1.168 242 V CA -0.933 61.330 62.300 -0.062 0.000 1.015 242 V CB 1.957 33.880 31.823 0.167 0.000 1.050 242 V HN 0.729 nan 8.190 nan 0.000 0.433 243 D N 2.124 122.538 120.400 0.024 0.000 2.723 243 D HA -0.153 4.473 4.640 -0.023 0.000 0.236 243 D C 0.270 176.403 176.300 -0.278 0.000 1.138 243 D CA 1.386 55.442 54.000 0.093 0.000 0.676 243 D CB -0.921 39.938 40.800 0.098 0.000 1.069 243 D HN 1.074 nan 8.370 nan 0.000 0.430 244 N N 0.387 118.840 118.700 -0.412 0.000 3.052 244 N HA 0.057 4.783 4.740 -0.023 0.000 0.302 244 N C -0.121 175.063 175.510 -0.543 0.000 1.332 244 N CA -0.558 51.843 53.050 -1.082 0.000 1.129 244 N CB -0.459 37.585 38.487 -0.738 0.000 1.436 244 N HN 0.427 nan 8.380 nan 0.000 0.536 245 W N -0.495 120.653 121.300 -0.254 0.000 2.736 245 W HA 0.537 5.182 4.660 -0.025 0.000 0.335 245 W C -0.480 176.187 176.519 0.248 0.000 1.059 245 W CA -1.101 56.297 57.345 0.088 0.000 1.226 245 W CB 0.721 30.224 29.460 0.072 0.000 1.416 245 W HN -0.130 nan 8.180 nan 0.000 0.505 246 R N 4.116 124.875 120.500 0.432 0.000 2.349 246 R HA 0.380 4.706 4.340 -0.023 0.000 0.299 246 R C -2.050 174.416 176.300 0.275 0.000 1.027 246 R CA -1.420 54.809 56.100 0.215 0.000 0.958 246 R CB 1.310 31.751 30.300 0.235 0.000 1.047 246 R HN 0.182 nan 8.270 nan 0.000 0.468 247 P HA 0.069 nan 4.420 nan 0.000 0.274 247 P C -0.997 176.355 177.300 0.086 0.000 1.256 247 P CA -0.340 62.915 63.100 0.260 0.000 0.795 247 P CB 0.536 32.324 31.700 0.146 0.000 1.038 248 A N 1.603 124.454 122.820 0.053 0.000 2.511 248 A HA 0.129 4.436 4.320 -0.023 0.000 0.242 248 A C 0.459 178.020 177.584 -0.038 0.000 1.069 248 A CA 0.208 52.226 52.037 -0.033 0.000 0.763 248 A CB -0.454 18.521 19.000 -0.042 0.000 1.001 248 A HN 0.426 nan 8.150 nan 0.000 0.498 249 Q N 0.917 120.683 119.800 -0.057 0.000 2.241 249 Q HA 0.483 4.809 4.340 -0.023 0.000 0.262 249 Q C -2.518 173.454 176.000 -0.047 0.000 1.014 249 Q CA -2.068 53.710 55.803 -0.041 0.000 0.885 249 Q CB 0.408 29.136 28.738 -0.018 0.000 1.311 249 Q HN 0.484 nan 8.270 nan 0.000 0.461 250 P HA -0.012 nan 4.420 nan 0.000 0.265 250 P C 0.515 177.796 177.300 -0.032 0.000 1.193 250 P CA -0.145 62.934 63.100 -0.034 0.000 0.765 250 P CB 0.517 32.203 31.700 -0.024 0.000 0.823 251 L N 3.493 124.688 121.223 -0.047 0.000 2.156 251 L HA -0.081 4.245 4.340 -0.023 0.000 0.208 251 L C 1.069 177.935 176.870 -0.007 0.000 1.095 251 L CA 1.538 56.348 54.840 -0.051 0.000 0.770 251 L CB -0.860 41.154 42.059 -0.075 0.000 0.914 251 L HN 0.444 nan 8.230 nan 0.000 0.439 252 K N -0.906 119.491 120.400 -0.004 0.000 1.939 252 K HA -0.383 3.923 4.320 -0.023 0.000 0.165 252 K C 0.534 177.145 176.600 0.018 0.000 1.508 252 K CA 1.691 57.984 56.287 0.010 0.000 0.525 252 K CB -1.297 31.216 32.500 0.021 0.000 0.615 252 K HN 0.401 nan 8.250 nan 0.000 0.888 253 N N 2.228 120.946 118.700 0.031 0.000 3.303 253 N HA 0.056 4.782 4.740 -0.023 0.000 0.304 253 N C -1.046 174.495 175.510 0.051 0.000 1.302 253 N CA 0.079 53.150 53.050 0.035 0.000 1.213 253 N CB 0.098 38.605 38.487 0.033 0.000 1.481 253 N HN 0.172 nan 8.380 nan 0.000 0.546 254 R N 0.673 121.203 120.500 0.051 0.000 2.725 254 R HA 0.297 4.623 4.340 -0.023 0.000 0.277 254 R C -1.146 175.188 176.300 0.056 0.000 0.987 254 R CA -0.778 55.368 56.100 0.077 0.000 0.901 254 R CB 2.059 32.429 30.300 0.118 0.000 1.207 254 R HN 0.252 nan 8.270 nan 0.000 0.463 255 Q N 2.546 122.393 119.800 0.078 0.000 2.333 255 Q HA 0.416 4.742 4.340 -0.023 0.000 0.267 255 Q C -0.788 175.275 176.000 0.105 0.000 1.012 255 Q CA -0.623 55.218 55.803 0.064 0.000 0.824 255 Q CB 2.023 30.794 28.738 0.055 0.000 1.290 255 Q HN 0.586 nan 8.270 nan 0.000 0.449 256 I N 3.135 123.754 120.570 0.081 0.000 2.441 256 I HA 0.197 4.354 4.170 -0.023 0.000 0.287 256 I C 0.437 176.652 176.117 0.164 0.000 1.049 256 I CA 0.030 61.415 61.300 0.142 0.000 1.381 256 I CB 0.635 38.654 38.000 0.032 0.000 1.409 256 I HN 0.188 nan 8.210 nan 0.000 0.523 257 K N 5.107 125.638 120.400 0.219 0.000 2.156 257 K HA 0.780 5.086 4.320 -0.023 0.000 0.254 257 K C -0.758 175.954 176.600 0.187 0.000 0.950 257 K CA -0.735 55.643 56.287 0.153 0.000 0.849 257 K CB 2.250 34.815 32.500 0.107 0.000 1.100 257 K HN 0.679 nan 8.250 nan 0.000 0.434 258 A N 0.714 123.554 122.820 0.033 0.000 2.350 258 A HA 0.294 4.601 4.320 -0.023 0.000 0.324 258 A C 0.632 178.052 177.584 -0.273 0.000 1.118 258 A CA -0.639 51.280 52.037 -0.197 0.000 0.783 258 A CB 1.101 19.803 19.000 -0.497 0.000 1.236 258 A HN 0.765 nan 8.150 nan 0.000 0.457 259 S N 0.637 116.086 115.700 -0.419 0.000 2.603 259 S HA 0.326 4.782 4.470 -0.023 0.000 0.220 259 S C 0.115 174.774 174.600 0.097 0.000 0.967 259 S CA 0.399 58.388 58.200 -0.351 0.000 0.920 259 S CB -0.816 61.798 63.200 -0.977 0.000 0.773 259 S HN 1.291 nan 8.310 nan 0.000 0.529 260 F N 0.163 120.102 119.950 -0.018 0.000 2.643 260 F HA 0.834 5.347 4.527 -0.023 0.000 0.314 260 F C -0.821 174.848 175.800 -0.218 0.000 1.096 260 F CA -1.506 56.430 58.000 -0.107 0.000 0.953 260 F CB 1.086 39.953 39.000 -0.223 0.000 1.345 260 F HN 0.051 nan 8.300 nan 0.000 0.468 261 K N 0.000 120.169 120.400 -0.385 0.000 2.780 261 K HA 0.000 4.306 4.320 -0.023 0.000 0.191 261 K CA 0.000 56.045 56.287 -0.403 0.000 0.838 261 K CB 0.000 32.123 32.500 -0.628 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543