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 1r2g_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSQSNRELVV DFLSYKLSQK GYSWSQFXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX IPMAAVKQAL REAGDEWELR DATA SEQUENCE YRRAFSDLTS QLHITPGTAY QSFEQVVNEL FRDGVNWGRI VAFFSFGGAL DATA SEQUENCE CVESVDKEMQ VLVSRIAAWM ATYLNDHLEP WIQENGGWDT FVELYG 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.351 176.300 0.085 0.000 1.140 1 M CA 0.000 55.368 55.300 0.114 0.000 0.988 1 M CB 0.000 32.648 32.600 0.079 0.000 1.302 2 S N 0.780 116.517 115.700 0.061 0.000 2.369 2 S HA -0.379 4.091 4.470 -0.000 0.000 0.299 2 S C 1.569 176.195 174.600 0.043 0.000 1.123 2 S CA 2.903 61.131 58.200 0.047 0.000 1.430 2 S CB -0.757 62.459 63.200 0.028 0.000 1.297 2 S HN 0.660 nan 8.310 nan 0.000 0.463 3 Q N 0.395 120.214 119.800 0.031 0.000 2.061 3 Q HA -0.100 4.240 4.340 -0.000 0.000 0.204 3 Q C 2.434 178.442 176.000 0.013 0.000 0.984 3 Q CA 2.316 58.132 55.803 0.021 0.000 0.846 3 Q CB -0.783 27.965 28.738 0.016 0.000 0.902 3 Q HN 0.700 nan 8.270 nan 0.000 0.421 4 S N 1.202 116.913 115.700 0.018 0.000 2.351 4 S HA -0.162 4.308 4.470 -0.000 0.000 0.220 4 S C 1.730 176.313 174.600 -0.029 0.000 1.035 4 S CA 1.653 59.848 58.200 -0.009 0.000 1.031 4 S CB -0.547 62.663 63.200 0.016 0.000 0.928 4 S HN 0.531 nan 8.310 nan 0.000 0.433 5 N N 0.716 119.435 118.700 0.032 0.000 2.149 5 N HA -0.100 4.640 4.740 -0.000 0.000 0.188 5 N C 1.946 177.495 175.510 0.064 0.000 1.019 5 N CA 0.873 53.964 53.050 0.068 0.000 0.857 5 N CB -0.125 38.466 38.487 0.174 0.000 0.997 5 N HN 0.332 nan 8.380 nan 0.000 0.426 6 R N 1.004 121.534 120.500 0.050 0.000 2.096 6 R HA -0.123 4.217 4.340 -0.000 0.000 0.235 6 R C 2.013 178.311 176.300 -0.004 0.000 1.127 6 R CA 0.925 57.047 56.100 0.037 0.000 0.968 6 R CB -0.172 30.145 30.300 0.029 0.000 0.861 6 R HN 0.419 nan 8.270 nan 0.000 0.440 7 E N 0.680 120.866 120.200 -0.023 0.000 2.107 7 E HA -0.169 4.181 4.350 -0.000 0.000 0.191 7 E C 1.840 178.396 176.600 -0.074 0.000 0.982 7 E CA 0.611 56.979 56.400 -0.053 0.000 0.809 7 E CB 0.124 29.791 29.700 -0.055 0.000 0.756 7 E HN 0.075 nan 8.360 nan 0.000 0.459 8 L N 0.286 121.458 121.223 -0.084 0.000 2.046 8 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 8 L C 2.272 179.159 176.870 0.027 0.000 1.077 8 L CA 1.195 55.961 54.840 -0.124 0.000 0.747 8 L CB -0.414 41.485 42.059 -0.267 0.000 0.896 8 L HN 0.042 nan 8.230 nan 0.000 0.432 9 V N -1.599 118.393 119.914 0.130 0.000 2.307 9 V HA -0.240 3.880 4.120 -0.000 0.000 0.245 9 V C 2.396 178.514 176.094 0.040 0.000 1.045 9 V CA 1.526 63.952 62.300 0.210 0.000 1.024 9 V CB -0.301 31.612 31.823 0.151 0.000 0.651 9 V HN 0.263 nan 8.190 nan 0.000 0.449 10 V N 0.463 120.296 119.914 -0.134 0.000 2.626 10 V HA -0.256 3.864 4.120 -0.000 0.000 0.252 10 V C 2.199 178.095 176.094 -0.329 0.000 1.067 10 V CA 2.267 64.300 62.300 -0.446 0.000 1.081 10 V CB -0.601 30.955 31.823 -0.444 0.000 0.686 10 V HN 0.681 nan 8.190 nan 0.000 0.468 11 D N -0.461 119.861 120.400 -0.131 0.000 2.117 11 D HA -0.213 4.427 4.640 -0.000 0.000 0.198 11 D C 1.946 178.254 176.300 0.013 0.000 0.982 11 D CA 1.199 55.151 54.000 -0.078 0.000 0.828 11 D CB -0.149 40.606 40.800 -0.075 0.000 0.967 11 D HN 0.364 nan 8.370 nan 0.000 0.464 12 F N 0.667 120.582 119.950 -0.058 0.000 2.102 12 F HA -0.045 4.482 4.527 -0.000 0.000 0.298 12 F C 1.869 177.746 175.800 0.129 0.000 1.105 12 F CA 1.238 59.263 58.000 0.042 0.000 1.239 12 F CB -0.119 38.919 39.000 0.062 0.000 0.991 12 F HN -0.015 nan 8.300 nan 0.000 0.474 13 L N -0.814 120.528 121.223 0.199 0.000 2.046 13 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 13 L C 2.526 179.478 176.870 0.137 0.000 1.077 13 L CA 1.336 56.265 54.840 0.149 0.000 0.747 13 L CB -1.065 41.096 42.059 0.170 0.000 0.896 13 L HN 0.064 nan 8.230 nan 0.000 0.432 14 S N -0.858 114.879 115.700 0.061 0.000 2.356 14 S HA -0.248 4.222 4.470 -0.000 0.000 0.223 14 S C 1.913 176.533 174.600 0.034 0.000 1.032 14 S CA 1.411 59.710 58.200 0.164 0.000 1.005 14 S CB -0.468 62.746 63.200 0.025 0.000 0.867 14 S HN 0.429 nan 8.310 nan 0.000 0.449 15 Y N 2.257 122.458 120.300 -0.165 0.000 2.207 15 Y HA -0.178 4.372 4.550 -0.000 0.000 0.287 15 Y C 2.199 177.984 175.900 -0.191 0.000 1.156 15 Y CA 1.748 59.717 58.100 -0.219 0.000 1.182 15 Y CB -0.217 38.083 38.460 -0.267 0.000 0.979 15 Y HN -0.001 nan 8.280 nan 0.000 0.521 16 K N 0.291 120.545 120.400 -0.243 0.000 2.031 16 K HA -0.030 4.290 4.320 -0.000 0.000 0.205 16 K C 2.043 178.606 176.600 -0.062 0.000 1.049 16 K CA 1.546 57.686 56.287 -0.243 0.000 0.939 16 K CB -0.553 31.844 32.500 -0.172 0.000 0.717 16 K HN 0.410 nan 8.250 nan 0.000 0.438 17 L N 0.008 121.279 121.223 0.080 0.000 2.046 17 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 17 L C 2.454 179.481 176.870 0.261 0.000 1.077 17 L CA 1.536 56.520 54.840 0.239 0.000 0.747 17 L CB -0.678 41.566 42.059 0.308 0.000 0.896 17 L HN 0.239 nan 8.230 nan 0.000 0.432 18 S N -0.462 115.338 115.700 0.166 0.000 2.353 18 S HA -0.320 4.150 4.470 -0.000 0.000 0.222 18 S C 2.051 176.635 174.600 -0.026 0.000 1.035 18 S CA 1.938 60.204 58.200 0.110 0.000 1.025 18 S CB -0.257 62.788 63.200 -0.258 0.000 0.902 18 S HN 0.484 nan 8.310 nan 0.000 0.440 19 Q N 0.233 119.908 119.800 -0.208 0.000 2.096 19 Q HA -0.123 4.217 4.340 -0.000 0.000 0.204 19 Q C 1.462 177.402 176.000 -0.099 0.000 0.982 19 Q CA 1.362 57.024 55.803 -0.235 0.000 0.850 19 Q CB -0.117 28.348 28.738 -0.455 0.000 0.901 19 Q HN 0.443 nan 8.270 nan 0.000 0.422 20 K N -0.929 119.459 120.400 -0.020 0.000 2.505 20 K HA 0.060 4.380 4.320 -0.000 0.000 0.192 20 K C 0.693 177.202 176.600 -0.152 0.000 1.025 20 K CA 0.681 56.977 56.287 0.016 0.000 1.086 20 K CB 0.546 33.177 32.500 0.218 0.000 0.840 20 K HN 0.479 nan 8.250 nan 0.000 0.514 21 G N 1.135 109.868 108.800 -0.113 0.000 2.132 21 G HA2 -0.265 3.694 3.960 -0.000 0.000 0.234 21 G HA3 -0.265 3.694 3.960 -0.000 0.000 0.234 21 G C -0.313 174.413 174.900 -0.289 0.000 0.989 21 G CA -0.017 44.959 45.100 -0.205 0.000 0.676 21 G HN 0.239 nan 8.290 nan 0.000 0.522 22 Y N 0.118 120.460 120.300 0.069 0.000 2.596 22 Y HA 0.770 5.320 4.550 0.000 0.000 0.326 22 Y C 0.961 176.900 175.900 0.065 0.000 1.167 22 Y CA -0.343 57.782 58.100 0.042 0.000 1.246 22 Y CB 1.310 39.790 38.460 0.032 0.000 1.347 22 Y HN 0.169 nan 8.280 nan 0.000 0.515 23 S N 0.185 115.960 115.700 0.124 0.000 2.617 23 S HA 0.203 4.673 4.470 -0.000 0.000 0.269 23 S C -0.444 174.151 174.600 -0.008 0.000 1.292 23 S CA -0.542 57.550 58.200 -0.180 0.000 1.010 23 S CB 0.177 63.207 63.200 -0.284 0.000 0.944 23 S HN 0.714 nan 8.310 nan 0.000 0.536 24 W N 1.876 123.198 121.300 0.037 0.000 2.467 24 W HA 0.512 5.172 4.660 -0.000 0.000 0.369 24 W C 0.996 177.526 176.519 0.018 0.000 0.938 24 W CA -0.475 56.917 57.345 0.078 0.000 1.845 24 W CB -0.958 28.618 29.460 0.193 0.000 1.167 24 W HN 0.483 nan 8.180 nan 0.000 0.558 25 S N 1.070 116.568 115.700 -0.336 0.000 2.370 25 S HA -0.246 4.224 4.470 -0.000 0.000 0.226 25 S C 1.921 176.419 174.600 -0.169 0.000 1.033 25 S CA 1.638 59.695 58.200 -0.238 0.000 1.011 25 S CB -0.282 62.751 63.200 -0.278 0.000 0.852 25 S HN 0.297 nan 8.310 nan 0.000 0.457 26 Q N -0.163 119.444 119.800 -0.323 0.000 2.585 26 Q HA -0.002 4.338 4.340 -0.000 0.000 0.219 26 Q C -0.175 175.579 176.000 -0.411 0.000 0.984 26 Q CA 0.820 56.376 55.803 -0.412 0.000 0.915 26 Q CB -0.316 28.093 28.738 -0.548 0.000 0.967 26 Q HN 0.445 nan 8.270 nan 0.000 0.530 82 P HA 0.116 nan 4.420 nan 0.000 0.238 82 P C 0.214 177.454 177.300 -0.101 0.000 1.714 82 P CA 0.114 63.119 63.100 -0.159 0.000 0.908 82 P CB 0.028 31.654 31.700 -0.123 0.000 1.893 83 M N 0.550 120.105 119.600 -0.075 0.000 2.245 83 M HA 0.149 4.628 4.480 -0.000 0.000 0.344 83 M C 1.772 178.040 176.300 -0.053 0.000 1.170 83 M CA -0.234 55.043 55.300 -0.038 0.000 1.135 83 M CB 0.781 33.380 32.600 -0.003 0.000 1.574 83 M HN 0.060 nan 8.290 nan 0.000 0.452 84 A N 2.880 125.675 122.820 -0.043 0.000 2.032 84 A HA -0.151 4.169 4.320 -0.000 0.000 0.221 84 A C 2.161 179.720 177.584 -0.043 0.000 1.165 84 A CA 2.165 54.172 52.037 -0.050 0.000 0.645 84 A CB -0.796 18.182 19.000 -0.038 0.000 0.807 84 A HN 0.996 nan 8.150 nan 0.000 0.453 85 A N -0.578 122.230 122.820 -0.021 0.000 1.877 85 A HA -0.016 4.304 4.320 -0.000 0.000 0.216 85 A C 2.237 179.832 177.584 0.019 0.000 1.186 85 A CA 1.840 53.878 52.037 0.001 0.000 0.620 85 A CB -0.905 18.106 19.000 0.019 0.000 0.822 85 A HN 0.405 nan 8.150 nan 0.000 0.443 86 V N 0.183 120.105 119.914 0.013 0.000 2.307 86 V HA -0.275 3.844 4.120 -0.000 0.000 0.245 86 V C 2.455 178.517 176.094 -0.052 0.000 1.045 86 V CA 2.353 64.671 62.300 0.030 0.000 1.024 86 V CB -0.747 31.010 31.823 -0.111 0.000 0.651 86 V HN 0.544 nan 8.190 nan 0.000 0.449 87 K N -0.270 120.055 120.400 -0.126 0.000 2.032 87 K HA -0.293 4.026 4.320 -0.000 0.000 0.209 87 K C 2.317 178.841 176.600 -0.127 0.000 1.048 87 K CA 1.979 58.175 56.287 -0.151 0.000 0.927 87 K CB -0.280 32.136 32.500 -0.141 0.000 0.712 87 K HN 0.306 nan 8.250 nan 0.000 0.441 88 Q N 0.823 120.565 119.800 -0.097 0.000 2.050 88 Q HA -0.103 4.237 4.340 -0.000 0.000 0.202 88 Q C 1.910 177.876 176.000 -0.057 0.000 0.980 88 Q CA 2.018 57.760 55.803 -0.102 0.000 0.840 88 Q CB -0.394 28.305 28.738 -0.064 0.000 0.898 88 Q HN 0.325 nan 8.270 nan 0.000 0.424 89 A N -0.064 122.761 122.820 0.008 0.000 1.908 89 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 89 A C 2.026 179.679 177.584 0.115 0.000 1.181 89 A CA 1.572 53.640 52.037 0.051 0.000 0.627 89 A CB -0.814 18.228 19.000 0.070 0.000 0.818 89 A HN 0.450 nan 8.150 nan 0.000 0.445 90 L N -0.325 120.996 121.223 0.162 0.000 2.093 90 L HA -0.076 4.264 4.340 -0.000 0.000 0.208 90 L C 2.510 179.455 176.870 0.125 0.000 1.085 90 L CA 1.671 56.576 54.840 0.108 0.000 0.755 90 L CB -0.490 41.438 42.059 -0.218 0.000 0.904 90 L HN 0.336 nan 8.230 nan 0.000 0.435 91 R N -0.517 119.966 120.500 -0.027 0.000 2.073 91 R HA -0.183 4.157 4.340 -0.000 0.000 0.234 91 R C 2.165 178.460 176.300 -0.007 0.000 1.134 91 R CA 1.852 57.802 56.100 -0.250 0.000 0.952 91 R CB -0.438 29.316 30.300 -0.910 0.000 0.850 91 R HN 0.473 nan 8.270 nan 0.000 0.433 92 E N 0.434 120.640 120.200 0.009 0.000 2.051 92 E HA -0.179 4.170 4.350 -0.000 0.000 0.192 92 E C 2.080 178.798 176.600 0.197 0.000 0.991 92 E CA 1.198 57.659 56.400 0.102 0.000 0.799 92 E CB -0.122 29.622 29.700 0.073 0.000 0.748 92 E HN 0.371 nan 8.360 nan 0.000 0.449 93 A N 0.906 123.842 122.820 0.193 0.000 1.908 93 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 93 A C 2.396 180.202 177.584 0.370 0.000 1.181 93 A CA 1.823 54.003 52.037 0.239 0.000 0.627 93 A CB -1.127 17.848 19.000 -0.042 0.000 0.818 93 A HN 0.387 nan 8.150 nan 0.000 0.445 94 G N -0.582 108.469 108.800 0.418 0.000 2.408 94 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.217 94 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.217 94 G C 1.152 176.369 174.900 0.528 0.000 1.150 94 G CA 1.125 46.578 45.100 0.589 0.000 0.776 94 G HN 0.465 nan 8.290 nan 0.000 0.542 95 D N 0.411 121.050 120.400 0.398 0.000 2.097 95 D HA -0.068 4.572 4.640 -0.000 0.000 0.197 95 D C 2.346 178.809 176.300 0.273 0.000 0.984 95 D CA 1.259 55.445 54.000 0.310 0.000 0.826 95 D CB -0.194 40.757 40.800 0.252 0.000 0.973 95 D HN 0.337 nan 8.370 nan 0.000 0.460 96 E N 0.398 120.762 120.200 0.274 0.000 2.070 96 E HA -0.204 4.146 4.350 -0.000 0.000 0.197 96 E C 2.000 178.735 176.600 0.226 0.000 1.004 96 E CA 1.290 57.823 56.400 0.221 0.000 0.805 96 E CB -0.638 29.217 29.700 0.258 0.000 0.744 96 E HN 0.350 nan 8.360 nan 0.000 0.451 97 W N 1.212 122.638 121.300 0.211 0.000 2.333 97 W HA -0.145 4.515 4.660 -0.000 0.000 0.316 97 W C 2.175 178.805 176.519 0.185 0.000 1.215 97 W CA 2.351 59.846 57.345 0.249 0.000 1.278 97 W CB -0.336 29.347 29.460 0.371 0.000 1.154 97 W HN 0.195 nan 8.180 nan 0.000 0.486 98 E N -0.392 120.070 120.200 0.438 0.000 2.333 98 E HA -0.219 4.131 4.350 -0.000 0.000 0.198 98 E C 1.923 178.555 176.600 0.054 0.000 1.007 98 E CA 0.922 57.483 56.400 0.269 0.000 0.845 98 E CB -0.376 29.521 29.700 0.329 0.000 0.766 98 E HN 0.180 nan 8.360 nan 0.000 0.507 99 L N 0.742 121.973 121.223 0.015 0.000 2.044 99 L HA -0.106 4.234 4.340 -0.000 0.000 0.205 99 L C 1.899 178.660 176.870 -0.182 0.000 1.075 99 L CA 1.665 56.475 54.840 -0.050 0.000 0.747 99 L CB -0.143 41.903 42.059 -0.021 0.000 0.903 99 L HN -0.066 nan 8.230 nan 0.000 0.435 100 R N -1.401 118.877 120.500 -0.370 0.000 2.088 100 R HA -0.056 4.284 4.340 -0.000 0.000 0.195 100 R C 0.058 175.983 176.300 -0.624 0.000 1.137 100 R CA 0.892 56.614 56.100 -0.630 0.000 1.057 100 R CB -0.896 28.705 30.300 -1.164 0.000 0.748 100 R HN 0.157 nan 8.270 nan 0.000 0.511 101 Y N 2.241 122.247 120.300 -0.490 0.000 2.754 101 Y HA -0.007 4.543 4.550 0.000 0.000 0.349 101 Y C 1.080 176.759 175.900 -0.368 0.000 1.179 101 Y CA -0.158 57.640 58.100 -0.503 0.000 1.538 101 Y CB -0.117 37.832 38.460 -0.851 0.000 1.200 101 Y HN 0.288 nan 8.280 nan 0.000 0.522 102 R N 2.143 122.577 120.500 -0.110 0.000 2.427 102 R HA 0.199 4.539 4.340 -0.000 0.000 0.262 102 R C 1.656 177.949 176.300 -0.011 0.000 0.943 102 R CA -0.221 55.855 56.100 -0.042 0.000 1.081 102 R CB 0.070 30.351 30.300 -0.032 0.000 1.166 102 R HN 0.546 nan 8.270 nan 0.000 0.534 103 R N 1.614 122.089 120.500 -0.041 0.000 2.080 103 R HA -0.122 4.218 4.340 -0.000 0.000 0.236 103 R C 0.331 176.648 176.300 0.029 0.000 1.137 103 R CA 2.248 58.337 56.100 -0.019 0.000 0.943 103 R CB -0.215 30.055 30.300 -0.051 0.000 0.846 103 R HN 0.398 nan 8.270 nan 0.000 0.431 104 A N -1.633 121.187 122.820 -0.000 0.000 3.687 104 A HA -0.087 4.233 4.320 -0.000 0.000 0.216 104 A C 0.217 178.036 177.584 0.390 0.000 1.290 104 A CA 0.438 52.591 52.037 0.193 0.000 0.910 104 A CB -2.603 16.526 19.000 0.215 0.000 1.026 104 A HN 0.608 nan 8.150 nan 0.000 0.619 105 F N -1.264 118.847 119.950 0.268 0.000 3.019 105 F HA -0.286 4.241 4.527 -0.000 0.000 0.259 105 F C 1.519 177.443 175.800 0.207 0.000 0.976 105 F CA 0.994 59.150 58.000 0.260 0.000 0.876 105 F CB -2.669 36.602 39.000 0.450 0.000 0.784 105 F HN 0.402 nan 8.300 nan 0.000 0.786 106 S N -0.054 115.796 115.700 0.250 0.000 2.374 106 S HA -0.302 4.167 4.470 -0.000 0.000 0.227 106 S C 1.879 176.576 174.600 0.161 0.000 1.037 106 S CA 1.872 60.179 58.200 0.178 0.000 1.024 106 S CB -0.273 62.991 63.200 0.107 0.000 0.861 106 S HN 0.854 nan 8.310 nan 0.000 0.456 107 D N 0.853 121.341 120.400 0.147 0.000 2.213 107 D HA 0.002 4.642 4.640 -0.000 0.000 0.205 107 D C 1.828 178.209 176.300 0.135 0.000 0.961 107 D CA 0.510 54.576 54.000 0.110 0.000 0.853 107 D CB -0.419 40.422 40.800 0.069 0.000 0.967 107 D HN 0.337 nan 8.370 nan 0.000 0.496 108 L N 0.581 121.921 121.223 0.195 0.000 1.976 108 L HA -0.122 4.218 4.340 -0.000 0.000 0.209 108 L C 2.773 179.812 176.870 0.281 0.000 1.071 108 L CA 1.906 56.853 54.840 0.178 0.000 0.746 108 L CB -1.331 40.802 42.059 0.122 0.000 0.890 108 L HN 0.287 nan 8.230 nan 0.000 0.432 109 T N -3.047 111.750 114.554 0.405 0.000 2.897 109 T HA -0.178 4.172 4.350 -0.000 0.000 0.271 109 T C 1.935 176.754 174.700 0.198 0.000 1.084 109 T CA 1.322 63.598 62.100 0.293 0.000 1.123 109 T CB -0.525 68.461 68.868 0.197 0.000 0.865 109 T HN 0.481 nan 8.240 nan 0.000 0.496 110 S N 1.373 117.170 115.700 0.163 0.000 2.414 110 S HA -0.067 4.402 4.470 -0.000 0.000 0.227 110 S C 2.180 176.850 174.600 0.115 0.000 1.022 110 S CA 0.320 58.582 58.200 0.104 0.000 0.958 110 S CB -0.496 62.745 63.200 0.069 0.000 0.797 110 S HN 0.607 nan 8.310 nan 0.000 0.493 111 Q N -0.012 119.857 119.800 0.116 0.000 2.167 111 Q HA 0.063 4.403 4.340 -0.000 0.000 0.202 111 Q C 2.026 178.101 176.000 0.124 0.000 0.970 111 Q CA 1.093 56.952 55.803 0.094 0.000 0.855 111 Q CB -0.250 28.521 28.738 0.056 0.000 0.911 111 Q HN 0.466 nan 8.270 nan 0.000 0.438 112 L N -0.384 120.940 121.223 0.168 0.000 2.071 112 L HA -0.055 4.285 4.340 -0.000 0.000 0.201 112 L C 0.637 177.650 176.870 0.238 0.000 1.076 112 L CA 1.635 56.590 54.840 0.192 0.000 0.755 112 L CB -0.423 41.788 42.059 0.253 0.000 0.915 112 L HN 0.403 nan 8.230 nan 0.000 0.445 113 H N -0.607 118.525 119.070 0.102 0.000 2.680 113 H HA -0.219 4.337 4.556 -0.000 0.000 0.328 113 H C 0.018 175.397 175.328 0.086 0.000 1.139 113 H CA -0.030 56.066 56.048 0.079 0.000 1.124 113 H CB -0.969 28.831 29.762 0.064 0.000 1.584 113 H HN 0.254 nan 8.280 nan 0.000 0.410 114 I N 3.737 124.427 120.570 0.201 0.000 2.752 114 I HA 0.003 4.173 4.170 -0.000 0.000 0.286 114 I C 0.783 176.933 176.117 0.054 0.000 1.180 114 I CA 1.556 62.934 61.300 0.130 0.000 1.404 114 I CB 0.319 38.389 38.000 0.118 0.000 1.389 114 I HN 0.475 nan 8.210 nan 0.000 0.549 115 T N 4.291 118.848 114.554 0.006 0.000 2.907 115 T HA 0.566 4.916 4.350 -0.000 0.000 0.290 115 T C -2.068 172.635 174.700 0.005 0.000 1.066 115 T CA -1.665 60.419 62.100 -0.026 0.000 1.012 115 T CB 1.641 70.450 68.868 -0.097 0.000 1.184 115 T HN 0.270 nan 8.240 nan 0.000 0.522 116 P HA 0.107 nan 4.420 nan 0.000 0.223 116 P C 1.369 178.686 177.300 0.029 0.000 1.144 116 P CA 0.825 63.919 63.100 -0.010 0.000 0.783 116 P CB -0.229 31.458 31.700 -0.022 0.000 0.771 117 G N -1.820 107.000 108.800 0.033 0.000 2.939 117 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.210 117 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.210 117 G C 0.390 175.348 174.900 0.096 0.000 1.160 117 G CA 0.082 45.213 45.100 0.051 0.000 0.770 117 G HN 0.165 nan 8.290 nan 0.000 0.543 118 T N 1.811 116.449 114.554 0.140 0.000 2.908 118 T HA 0.446 4.796 4.350 -0.000 0.000 0.301 118 T C 0.479 175.361 174.700 0.304 0.000 1.019 118 T CA 0.314 62.537 62.100 0.205 0.000 1.152 118 T CB 1.319 70.364 68.868 0.295 0.000 0.966 118 T HN 0.326 nan 8.240 nan 0.000 0.540 119 A N 2.654 125.544 122.820 0.116 0.000 2.306 119 A HA 0.487 4.807 4.320 -0.000 0.000 0.330 119 A C 0.883 178.285 177.584 -0.304 0.000 1.146 119 A CA -0.813 51.259 52.037 0.058 0.000 0.827 119 A CB 0.223 19.249 19.000 0.044 0.000 1.178 119 A HN 0.936 nan 8.150 nan 0.000 0.490 120 Y N 1.104 121.091 120.300 -0.520 0.000 2.181 120 Y HA -0.341 4.209 4.550 -0.000 0.000 0.284 120 Y C 2.417 178.063 175.900 -0.423 0.000 1.179 120 Y CA 2.926 60.463 58.100 -0.938 0.000 1.179 120 Y CB -0.023 38.132 38.460 -0.510 0.000 0.973 120 Y HN 0.739 nan 8.280 nan 0.000 0.519 121 Q N -0.710 118.908 119.800 -0.304 0.000 2.181 121 Q HA -0.156 4.184 4.340 -0.000 0.000 0.205 121 Q C 2.269 178.112 176.000 -0.263 0.000 0.980 121 Q CA 1.761 57.420 55.803 -0.240 0.000 0.862 121 Q CB -1.055 27.644 28.738 -0.065 0.000 0.905 121 Q HN 0.472 nan 8.270 nan 0.000 0.429 122 S N 0.756 116.310 115.700 -0.243 0.000 2.395 122 S HA -0.030 4.440 4.470 -0.000 0.000 0.225 122 S C 1.485 175.980 174.600 -0.175 0.000 1.027 122 S CA 0.662 58.767 58.200 -0.157 0.000 0.965 122 S CB -0.373 62.779 63.200 -0.081 0.000 0.812 122 S HN 0.407 nan 8.310 nan 0.000 0.482 123 F N 2.674 122.335 119.950 -0.481 0.000 2.095 123 F HA -0.123 4.404 4.527 -0.000 0.000 0.298 123 F C 2.325 177.914 175.800 -0.352 0.000 1.104 123 F CA 1.886 59.648 58.000 -0.397 0.000 1.232 123 F CB -0.460 38.136 39.000 -0.674 0.000 0.987 123 F HN 0.228 nan 8.300 nan 0.000 0.475 124 E N -0.284 119.607 120.200 -0.516 0.000 2.077 124 E HA -0.277 4.073 4.350 -0.000 0.000 0.193 124 E C 2.224 178.683 176.600 -0.235 0.000 0.989 124 E CA 1.519 57.708 56.400 -0.352 0.000 0.800 124 E CB -0.260 29.243 29.700 -0.328 0.000 0.746 124 E HN 0.623 nan 8.360 nan 0.000 0.452 125 Q N -0.178 119.490 119.800 -0.220 0.000 2.084 125 Q HA -0.143 4.197 4.340 -0.000 0.000 0.202 125 Q C 2.327 178.214 176.000 -0.189 0.000 0.978 125 Q CA 1.682 57.390 55.803 -0.159 0.000 0.844 125 Q CB 0.151 28.817 28.738 -0.119 0.000 0.898 125 Q HN 0.236 nan 8.270 nan 0.000 0.426 126 V N -0.086 119.688 119.914 -0.233 0.000 2.307 126 V HA -0.206 3.913 4.120 -0.000 0.000 0.245 126 V C 2.192 178.035 176.094 -0.418 0.000 1.045 126 V CA 1.326 63.471 62.300 -0.259 0.000 1.024 126 V CB -0.371 31.349 31.823 -0.172 0.000 0.651 126 V HN 0.183 nan 8.190 nan 0.000 0.449 127 V N 0.563 120.131 119.914 -0.578 0.000 2.407 127 V HA -0.280 3.839 4.120 -0.000 0.000 0.248 127 V C 2.071 177.975 176.094 -0.317 0.000 1.055 127 V CA 2.219 64.122 62.300 -0.662 0.000 1.049 127 V CB -1.142 30.078 31.823 -1.006 0.000 0.662 127 V HN 0.636 nan 8.190 nan 0.000 0.455 128 N N -0.168 118.439 118.700 -0.155 0.000 2.258 128 N HA -0.215 4.525 4.740 -0.000 0.000 0.187 128 N C 1.778 177.241 175.510 -0.077 0.000 1.012 128 N CA 0.960 54.007 53.050 -0.005 0.000 0.870 128 N CB -0.083 38.362 38.487 -0.071 0.000 0.977 128 N HN 0.468 nan 8.380 nan 0.000 0.434 129 E N 1.182 121.271 120.200 -0.184 0.000 2.085 129 E HA -0.155 4.195 4.350 -0.000 0.000 0.194 129 E C 2.048 178.498 176.600 -0.250 0.000 0.994 129 E CA 0.705 56.989 56.400 -0.193 0.000 0.801 129 E CB -0.340 29.232 29.700 -0.213 0.000 0.743 129 E HN 0.469 nan 8.360 nan 0.000 0.453 130 L N -0.550 120.426 121.223 -0.412 0.000 2.191 130 L HA -0.140 4.200 4.340 -0.000 0.000 0.212 130 L C 1.211 177.654 176.870 -0.712 0.000 1.103 130 L CA 0.805 55.268 54.840 -0.628 0.000 0.769 130 L CB -0.209 41.259 42.059 -0.985 0.000 0.908 130 L HN 0.049 nan 8.230 nan 0.000 0.438 131 F N -1.446 118.399 119.950 -0.175 0.000 2.750 131 F HA 0.209 4.736 4.527 -0.000 0.000 0.297 131 F C 1.795 177.499 175.800 -0.159 0.000 1.138 131 F CA -0.471 57.421 58.000 -0.180 0.000 1.346 131 F CB -0.250 38.632 39.000 -0.197 0.000 0.965 131 F HN -0.184 nan 8.300 nan 0.000 0.514 132 R N 0.657 121.134 120.500 -0.038 0.000 2.113 132 R HA -0.157 4.183 4.340 -0.000 0.000 0.244 132 R C 0.542 176.821 176.300 -0.035 0.000 1.142 132 R CA 1.477 57.550 56.100 -0.045 0.000 0.953 132 R CB -0.468 29.793 30.300 -0.065 0.000 0.860 132 R HN 0.292 nan 8.270 nan 0.000 0.438 133 D N -0.013 120.365 120.400 -0.038 0.000 2.460 133 D HA 0.235 4.875 4.640 -0.000 0.000 0.229 133 D C 0.715 176.991 176.300 -0.040 0.000 1.170 133 D CA 0.556 54.535 54.000 -0.035 0.000 0.827 133 D CB 0.241 41.020 40.800 -0.034 0.000 0.973 133 D HN 0.321 nan 8.370 nan 0.000 0.496 134 G N -0.186 108.592 108.800 -0.036 0.000 2.685 134 G HA2 -0.208 3.751 3.960 -0.000 0.000 0.387 134 G HA3 -0.208 3.751 3.960 -0.000 0.000 0.387 134 G C -0.404 174.420 174.900 -0.126 0.000 1.324 134 G CA -0.758 44.288 45.100 -0.090 0.000 0.878 134 G HN 0.118 nan 8.290 nan 0.000 0.527 135 V N 1.679 121.340 119.914 -0.423 0.000 2.743 135 V HA 0.782 4.902 4.120 -0.000 0.000 0.301 135 V C 0.424 175.786 176.094 -1.220 0.000 1.057 135 V CA 0.293 62.135 62.300 -0.763 0.000 1.006 135 V CB 1.558 32.653 31.823 -1.214 0.000 1.024 135 V HN 1.663 nan 8.190 nan 0.000 0.473 136 N N 0.825 118.886 118.700 -1.064 0.000 2.961 136 N HA 0.194 4.934 4.740 -0.000 0.000 0.245 136 N C -0.245 174.972 175.510 -0.488 0.000 1.404 136 N CA -0.953 51.528 53.050 -0.949 0.000 0.880 136 N CB 0.445 38.778 38.487 -0.257 0.000 1.461 136 N HN 0.429 nan 8.380 nan 0.000 0.510 137 W N 0.165 121.556 121.300 0.152 0.000 2.318 137 W HA 0.014 4.674 4.660 -0.000 0.000 0.313 137 W C 2.305 179.047 176.519 0.372 0.000 1.221 137 W CA 1.365 58.950 57.345 0.401 0.000 1.266 137 W CB -0.530 29.323 29.460 0.656 0.000 1.150 137 W HN 0.798 nan 8.180 nan 0.000 0.496 138 G N 0.447 109.582 108.800 0.558 0.000 2.440 138 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.218 138 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.218 138 G C 1.469 176.527 174.900 0.262 0.000 1.154 138 G CA 1.117 46.502 45.100 0.475 0.000 0.767 138 G HN 0.232 nan 8.290 nan 0.000 0.552 139 R N -0.345 120.228 120.500 0.122 0.000 2.153 139 R HA 0.236 4.575 4.340 -0.000 0.000 0.218 139 R C 2.492 178.821 176.300 0.048 0.000 1.072 139 R CA 0.392 56.459 56.100 -0.055 0.000 0.990 139 R CB -0.221 29.953 30.300 -0.210 0.000 0.889 139 R HN 0.364 nan 8.270 nan 0.000 0.452 140 I N 0.141 120.846 120.570 0.226 0.000 2.252 140 I HA -0.249 3.921 4.170 -0.000 0.000 0.245 140 I C 1.996 178.363 176.117 0.416 0.000 1.102 140 I CA 1.135 62.650 61.300 0.357 0.000 1.385 140 I CB -0.133 38.059 38.000 0.320 0.000 1.064 140 I HN -0.007 nan 8.210 nan 0.000 0.414 141 V N 1.078 121.142 119.914 0.249 0.000 2.295 141 V HA -0.285 3.835 4.120 -0.000 0.000 0.246 141 V C 2.740 178.693 176.094 -0.236 0.000 1.049 141 V CA 1.949 64.302 62.300 0.087 0.000 1.024 141 V CB -1.003 30.870 31.823 0.084 0.000 0.648 141 V HN 0.487 nan 8.190 nan 0.000 0.447 142 A N -0.228 122.251 122.820 -0.569 0.000 1.940 142 A HA -0.275 4.045 4.320 -0.000 0.000 0.219 142 A C 2.111 179.492 177.584 -0.339 0.000 1.176 142 A CA 2.174 53.645 52.037 -0.942 0.000 0.631 142 A CB -0.761 17.839 19.000 -0.666 0.000 0.814 142 A HN 0.566 nan 8.150 nan 0.000 0.446 143 F N -0.275 119.489 119.950 -0.310 0.000 2.069 143 F HA -0.181 4.346 4.527 -0.000 0.000 0.298 143 F C 1.883 177.544 175.800 -0.232 0.000 1.113 143 F CA 1.840 59.686 58.000 -0.257 0.000 1.214 143 F CB -0.542 38.393 39.000 -0.109 0.000 0.978 143 F HN 0.205 nan 8.300 nan 0.000 0.474 144 F N 0.006 119.724 119.950 -0.387 0.000 2.102 144 F HA -0.164 4.363 4.527 -0.000 0.000 0.298 144 F C 3.047 178.604 175.800 -0.406 0.000 1.105 144 F CA 1.774 59.368 58.000 -0.676 0.000 1.239 144 F CB -1.299 37.053 39.000 -1.079 0.000 0.991 144 F HN 0.051 nan 8.300 nan 0.000 0.474 145 S N -0.313 115.381 115.700 -0.010 0.000 2.383 145 S HA -0.263 4.207 4.470 -0.000 0.000 0.229 145 S C 2.051 176.751 174.600 0.167 0.000 1.030 145 S CA 1.375 59.767 58.200 0.319 0.000 1.002 145 S CB -0.685 62.712 63.200 0.328 0.000 0.829 145 S HN 0.355 nan 8.310 nan 0.000 0.467 146 F N 2.065 121.710 119.950 -0.509 0.000 2.113 146 F HA 0.113 4.640 4.527 -0.000 0.000 0.297 146 F C 2.265 177.819 175.800 -0.410 0.000 1.103 146 F CA 1.545 58.941 58.000 -1.007 0.000 1.248 146 F CB -1.128 37.086 39.000 -1.309 0.000 0.999 146 F HN 0.239 nan 8.300 nan 0.000 0.475 147 G N -0.289 108.262 108.800 -0.415 0.000 2.442 147 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.219 147 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.219 147 G C 1.938 176.747 174.900 -0.151 0.000 1.141 147 G CA 0.745 45.654 45.100 -0.317 0.000 0.763 147 G HN 0.645 nan 8.290 nan 0.000 0.554 148 G N 1.077 109.909 108.800 0.053 0.000 2.418 148 G HA2 0.028 3.987 3.960 -0.000 0.000 0.217 148 G HA3 0.028 3.987 3.960 -0.000 0.000 0.217 148 G C 2.046 176.973 174.900 0.046 0.000 1.158 148 G CA 1.521 46.717 45.100 0.160 0.000 0.771 148 G HN 0.655 nan 8.290 nan 0.000 0.545 149 A N 0.393 123.223 122.820 0.016 0.000 1.933 149 A HA 0.138 4.458 4.320 -0.000 0.000 0.218 149 A C 2.426 179.945 177.584 -0.108 0.000 1.175 149 A CA 1.102 53.152 52.037 0.022 0.000 0.628 149 A CB -0.349 18.743 19.000 0.153 0.000 0.814 149 A HN 0.359 nan 8.150 nan 0.000 0.444 150 L N -0.860 120.201 121.223 -0.269 0.000 2.046 150 L HA -0.261 4.079 4.340 -0.000 0.000 0.208 150 L C 2.757 179.536 176.870 -0.153 0.000 1.077 150 L CA 1.434 56.127 54.840 -0.245 0.000 0.747 150 L CB -0.660 41.207 42.059 -0.319 0.000 0.896 150 L HN 0.504 nan 8.230 nan 0.000 0.432 151 C N -1.080 118.143 119.300 -0.128 0.000 2.413 151 C HA -0.148 4.312 4.460 -0.000 0.000 0.276 151 C C 2.821 177.701 174.990 -0.184 0.000 1.236 151 C CA 0.502 59.450 59.018 -0.117 0.000 1.735 151 C CB -0.556 27.169 27.740 -0.026 0.000 2.031 151 C HN 0.344 nan 8.230 nan 0.000 0.474 152 V N 0.864 120.669 119.914 -0.183 0.000 2.287 152 V HA -0.267 3.853 4.120 -0.000 0.000 0.248 152 V C 2.503 178.435 176.094 -0.271 0.000 1.053 152 V CA 2.452 64.559 62.300 -0.322 0.000 1.027 152 V CB -0.787 30.952 31.823 -0.139 0.000 0.646 152 V HN 0.668 nan 8.190 nan 0.000 0.447 153 E N -0.099 120.020 120.200 -0.134 0.000 2.110 153 E HA -0.217 4.133 4.350 -0.000 0.000 0.193 153 E C 2.267 178.810 176.600 -0.095 0.000 0.988 153 E CA 1.647 57.999 56.400 -0.080 0.000 0.804 153 E CB -0.139 29.542 29.700 -0.033 0.000 0.745 153 E HN 0.587 nan 8.360 nan 0.000 0.458 154 S N -0.020 115.607 115.700 -0.122 0.000 2.356 154 S HA -0.141 4.329 4.470 -0.000 0.000 0.223 154 S C 2.003 176.522 174.600 -0.135 0.000 1.032 154 S CA 1.250 59.381 58.200 -0.116 0.000 1.005 154 S CB -0.163 62.952 63.200 -0.141 0.000 0.867 154 S HN 0.192 nan 8.310 nan 0.000 0.449 155 V N 2.358 122.145 119.914 -0.210 0.000 2.407 155 V HA -0.154 3.966 4.120 -0.000 0.000 0.248 155 V C 1.858 177.872 176.094 -0.134 0.000 1.055 155 V CA 1.638 63.805 62.300 -0.222 0.000 1.049 155 V CB -0.616 30.951 31.823 -0.426 0.000 0.662 155 V HN 0.394 nan 8.190 nan 0.000 0.455 156 D N -0.001 120.324 120.400 -0.125 0.000 2.312 156 D HA -0.072 4.568 4.640 -0.000 0.000 0.211 156 D C 1.799 178.095 176.300 -0.007 0.000 0.964 156 D CA 0.846 54.836 54.000 -0.017 0.000 0.877 156 D CB -0.071 40.737 40.800 0.012 0.000 0.924 156 D HN 0.438 nan 8.370 nan 0.000 0.515 157 K N 0.862 121.246 120.400 -0.027 0.000 2.446 157 K HA 0.024 4.344 4.320 -0.000 0.000 0.203 157 K C -0.195 176.394 176.600 -0.018 0.000 1.027 157 K CA -0.128 56.154 56.287 -0.009 0.000 1.166 157 K CB 0.769 33.271 32.500 0.002 0.000 0.869 157 K HN -0.146 nan 8.250 nan 0.000 0.504 158 E N 0.463 120.645 120.200 -0.029 0.000 2.252 158 E HA -0.213 4.137 4.350 -0.000 0.000 0.218 158 E C -0.394 176.177 176.600 -0.048 0.000 1.253 158 E CA 0.988 57.367 56.400 -0.035 0.000 0.705 158 E CB -1.189 28.499 29.700 -0.020 0.000 1.172 158 E HN 0.442 nan 8.360 nan 0.000 0.369 159 M N 0.034 119.593 119.600 -0.069 0.000 3.404 159 M HA 0.073 4.552 4.480 -0.000 0.000 0.398 159 M C 1.292 177.522 176.300 -0.116 0.000 1.599 159 M CA -0.361 54.890 55.300 -0.081 0.000 0.696 159 M CB 0.840 33.399 32.600 -0.069 0.000 1.427 159 M HN -0.101 nan 8.290 nan 0.000 0.502 160 Q N 0.158 119.884 119.800 -0.122 0.000 2.217 160 Q HA -0.169 4.171 4.340 -0.000 0.000 0.209 160 Q C 2.133 178.023 176.000 -0.183 0.000 0.988 160 Q CA 1.681 57.389 55.803 -0.159 0.000 0.878 160 Q CB -0.648 28.004 28.738 -0.145 0.000 0.909 160 Q HN 0.590 nan 8.270 nan 0.000 0.424 161 V N 1.281 121.104 119.914 -0.151 0.000 2.453 161 V HA -0.245 3.875 4.120 -0.000 0.000 0.252 161 V C 2.103 178.083 176.094 -0.190 0.000 1.068 161 V CA 1.452 63.659 62.300 -0.155 0.000 1.070 161 V CB -0.400 31.353 31.823 -0.117 0.000 0.664 161 V HN 0.324 nan 8.190 nan 0.000 0.461 162 L N 0.198 121.303 121.223 -0.197 0.000 2.201 162 L HA -0.071 4.269 4.340 -0.000 0.000 0.212 162 L C 2.670 179.368 176.870 -0.287 0.000 1.105 162 L CA 1.494 56.181 54.840 -0.255 0.000 0.775 162 L CB -0.809 41.115 42.059 -0.226 0.000 0.913 162 L HN 0.517 nan 8.230 nan 0.000 0.440 163 V N -1.766 117.998 119.914 -0.249 0.000 2.469 163 V HA -0.253 3.867 4.120 -0.000 0.000 0.251 163 V C 2.576 178.589 176.094 -0.134 0.000 1.064 163 V CA 2.214 64.389 62.300 -0.207 0.000 1.066 163 V CB -0.744 30.919 31.823 -0.266 0.000 0.667 163 V HN 0.581 nan 8.190 nan 0.000 0.461 164 S N 0.238 115.814 115.700 -0.207 0.000 2.428 164 S HA -0.151 4.319 4.470 -0.000 0.000 0.230 164 S C 2.211 176.735 174.600 -0.127 0.000 1.014 164 S CA 1.189 59.357 58.200 -0.054 0.000 0.957 164 S CB -0.629 62.512 63.200 -0.098 0.000 0.784 164 S HN 0.738 nan 8.310 nan 0.000 0.499 165 R N 1.087 121.404 120.500 -0.304 0.000 2.062 165 R HA 0.151 4.491 4.340 -0.000 0.000 0.229 165 R C 2.238 178.065 176.300 -0.789 0.000 1.128 165 R CA 1.439 57.212 56.100 -0.546 0.000 0.960 165 R CB -0.446 29.440 30.300 -0.691 0.000 0.855 165 R HN 0.480 nan 8.270 nan 0.000 0.432 166 I N 1.097 121.260 120.570 -0.679 0.000 2.335 166 I HA -0.258 3.912 4.170 -0.000 0.000 0.251 166 I C 2.480 178.447 176.117 -0.251 0.000 1.129 166 I CA 1.267 62.234 61.300 -0.554 0.000 1.402 166 I CB -0.365 37.435 38.000 -0.333 0.000 1.069 166 I HN 0.315 nan 8.210 nan 0.000 0.424 167 A N 0.679 123.442 122.820 -0.096 0.000 1.930 167 A HA -0.074 4.246 4.320 -0.000 0.000 0.217 167 A C 2.557 180.154 177.584 0.021 0.000 1.175 167 A CA 1.603 53.651 52.037 0.019 0.000 0.627 167 A CB -0.613 18.463 19.000 0.127 0.000 0.815 167 A HN 0.419 nan 8.150 nan 0.000 0.443 168 A N -0.904 121.895 122.820 -0.035 0.000 1.855 168 A HA -0.107 4.213 4.320 -0.000 0.000 0.215 168 A C 1.955 179.650 177.584 0.184 0.000 1.191 168 A CA 1.456 53.515 52.037 0.036 0.000 0.613 168 A CB -0.876 18.114 19.000 -0.016 0.000 0.829 168 A HN 0.686 nan 8.150 nan 0.000 0.442 169 W N -0.144 121.129 121.300 -0.046 0.000 2.318 169 W HA -0.183 4.477 4.660 -0.000 0.000 0.313 169 W C 2.507 179.188 176.519 0.271 0.000 1.221 169 W CA 1.247 58.619 57.345 0.045 0.000 1.266 169 W CB -1.326 27.849 29.460 -0.476 0.000 1.150 169 W HN 0.303 nan 8.180 nan 0.000 0.496 170 M N -0.206 119.617 119.600 0.372 0.000 2.108 170 M HA -0.180 4.300 4.480 -0.000 0.000 0.261 170 M C 2.333 178.925 176.300 0.486 0.000 1.066 170 M CA 2.193 57.801 55.300 0.514 0.000 1.107 170 M CB -0.855 31.839 32.600 0.158 0.000 1.356 170 M HN -0.034 nan 8.290 nan 0.000 0.406 171 A N -0.247 122.749 122.820 0.293 0.000 1.902 171 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 171 A C 2.183 179.893 177.584 0.211 0.000 1.181 171 A CA 2.206 54.377 52.037 0.224 0.000 0.623 171 A CB -1.132 17.951 19.000 0.138 0.000 0.818 171 A HN 0.452 nan 8.150 nan 0.000 0.443 172 T N -1.626 113.051 114.554 0.206 0.000 2.674 172 T HA -0.181 4.169 4.350 -0.000 0.000 0.265 172 T C 1.811 176.619 174.700 0.180 0.000 1.039 172 T CA 1.740 63.897 62.100 0.094 0.000 1.150 172 T CB -0.465 68.333 68.868 -0.116 0.000 0.864 172 T HN 0.537 nan 8.240 nan 0.000 0.427 173 Y N 1.334 121.828 120.300 0.324 0.000 2.165 173 Y HA -0.097 4.453 4.550 -0.000 0.000 0.286 173 Y C 2.179 178.112 175.900 0.056 0.000 1.155 173 Y CA 1.034 59.328 58.100 0.324 0.000 1.164 173 Y CB -0.447 38.347 38.460 0.558 0.000 0.978 173 Y HN 0.117 nan 8.280 nan 0.000 0.513 174 L N 0.051 121.437 121.223 0.272 0.000 1.970 174 L HA -0.343 3.997 4.340 -0.000 0.000 0.212 174 L C 2.113 178.985 176.870 0.004 0.000 1.071 174 L CA 1.940 56.833 54.840 0.089 0.000 0.751 174 L CB -0.601 41.596 42.059 0.229 0.000 0.889 174 L HN 0.317 nan 8.230 nan 0.000 0.432 175 N N -0.181 118.540 118.700 0.036 0.000 2.149 175 N HA -0.223 4.517 4.740 -0.000 0.000 0.188 175 N C 1.451 176.888 175.510 -0.121 0.000 1.019 175 N CA 1.486 54.529 53.050 -0.012 0.000 0.857 175 N CB -0.407 38.082 38.487 0.003 0.000 0.997 175 N HN 0.455 nan 8.380 nan 0.000 0.426 176 D N -0.143 120.120 120.400 -0.228 0.000 2.107 176 D HA -0.043 4.596 4.640 -0.000 0.000 0.204 176 D C 1.201 177.165 176.300 -0.560 0.000 0.978 176 D CA 1.051 54.787 54.000 -0.440 0.000 0.852 176 D CB 0.153 40.572 40.800 -0.635 0.000 1.008 176 D HN 0.429 nan 8.370 nan 0.000 0.458 177 H N -0.837 117.963 119.070 -0.450 0.000 2.639 177 H HA 0.243 4.799 4.556 -0.000 0.000 0.267 177 H C 1.855 176.890 175.328 -0.488 0.000 0.958 177 H CA 0.059 55.784 56.048 -0.537 0.000 1.221 177 H CB 0.776 30.005 29.762 -0.889 0.000 1.446 177 H HN 0.023 nan 8.280 nan 0.000 0.512 178 L N -0.103 120.920 121.223 -0.333 0.000 2.286 178 L HA 0.023 4.363 4.340 -0.000 0.000 0.203 178 L C 2.136 178.920 176.870 -0.143 0.000 1.068 178 L CA 0.286 54.941 54.840 -0.309 0.000 0.811 178 L CB 0.015 41.857 42.059 -0.361 0.000 0.989 178 L HN 0.142 nan 8.230 nan 0.000 0.467 179 E N 0.843 120.988 120.200 -0.092 0.000 2.086 179 E HA -0.217 4.133 4.350 -0.000 0.000 0.200 179 E C -0.242 176.319 176.600 -0.065 0.000 1.012 179 E CA 1.791 58.162 56.400 -0.048 0.000 0.812 179 E CB -1.453 28.243 29.700 -0.006 0.000 0.743 179 E HN 0.328 nan 8.360 nan 0.000 0.453 180 P HA -0.192 nan 4.420 nan 0.000 0.216 180 P C 1.241 178.515 177.300 -0.045 0.000 1.157 180 P CA 1.600 64.665 63.100 -0.057 0.000 0.880 180 P CB -0.323 31.342 31.700 -0.058 0.000 0.791 181 W N -0.226 120.937 121.300 -0.229 0.000 2.418 181 W HA -0.041 4.619 4.660 -0.000 0.000 0.292 181 W C 2.019 178.356 176.519 -0.303 0.000 1.213 181 W CA 0.987 58.176 57.345 -0.261 0.000 1.283 181 W CB -0.584 28.681 29.460 -0.324 0.000 1.119 181 W HN -0.213 nan 8.180 nan 0.000 0.542 182 I N 0.590 121.114 120.570 -0.077 0.000 2.226 182 I HA -0.350 3.820 4.170 -0.000 0.000 0.245 182 I C 2.455 178.414 176.117 -0.264 0.000 1.100 182 I CA 1.166 62.313 61.300 -0.255 0.000 1.374 182 I CB -0.644 37.156 38.000 -0.334 0.000 1.057 182 I HN 0.027 nan 8.210 nan 0.000 0.413 183 Q N 0.307 119.991 119.800 -0.194 0.000 2.167 183 Q HA -0.229 4.111 4.340 -0.000 0.000 0.202 183 Q C 1.986 177.879 176.000 -0.179 0.000 0.970 183 Q CA 1.327 57.047 55.803 -0.138 0.000 0.855 183 Q CB -0.335 28.353 28.738 -0.084 0.000 0.911 183 Q HN 0.443 nan 8.270 nan 0.000 0.438 184 E N 0.669 120.706 120.200 -0.271 0.000 2.347 184 E HA -0.079 4.271 4.350 -0.000 0.000 0.196 184 E C 0.152 176.518 176.600 -0.389 0.000 1.008 184 E CA 0.689 56.908 56.400 -0.301 0.000 0.852 184 E CB 0.066 29.572 29.700 -0.323 0.000 0.783 184 E HN 0.286 nan 8.360 nan 0.000 0.505 185 N N -1.308 117.078 118.700 -0.523 0.000 2.235 185 N HA 0.316 5.055 4.740 -0.000 0.000 0.231 185 N C 0.246 175.704 175.510 -0.086 0.000 1.177 185 N CA 0.417 53.201 53.050 -0.444 0.000 0.874 185 N CB 1.668 39.566 38.487 -0.982 0.000 1.097 185 N HN 0.184 nan 8.380 nan 0.000 0.518 186 G N -0.938 107.828 108.800 -0.058 0.000 2.336 186 G HA2 0.083 4.043 3.960 -0.000 0.000 0.194 186 G HA3 0.083 4.043 3.960 -0.000 0.000 0.194 186 G C 0.507 175.439 174.900 0.054 0.000 0.999 186 G CA -0.080 45.039 45.100 0.031 0.000 0.669 186 G HN 0.718 nan 8.290 nan 0.000 0.482 187 G N -1.271 107.552 108.800 0.039 0.000 2.782 187 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.228 187 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.228 187 G C 0.566 175.502 174.900 0.061 0.000 1.372 187 G CA 0.410 45.514 45.100 0.006 0.000 0.862 187 G HN 0.998 nan 8.290 nan 0.000 0.547 188 W N -0.175 121.242 121.300 0.194 0.000 2.468 188 W HA 0.054 4.714 4.660 -0.000 0.000 0.262 188 W C 2.240 178.844 176.519 0.142 0.000 1.241 188 W CA 0.906 58.361 57.345 0.183 0.000 1.232 188 W CB 0.026 29.557 29.460 0.118 0.000 1.124 188 W HN 0.582 nan 8.180 nan 0.000 0.597 189 D N -0.596 119.959 120.400 0.258 0.000 2.117 189 D HA -0.135 4.505 4.640 -0.000 0.000 0.198 189 D C 1.976 178.316 176.300 0.068 0.000 0.982 189 D CA 1.832 55.922 54.000 0.149 0.000 0.828 189 D CB -0.623 40.237 40.800 0.100 0.000 0.967 189 D HN 0.094 nan 8.370 nan 0.000 0.464 190 T N 0.665 115.232 114.554 0.023 0.000 2.867 190 T HA -0.126 4.223 4.350 -0.000 0.000 0.268 190 T C 1.635 176.153 174.700 -0.303 0.000 1.057 190 T CA 0.384 62.424 62.100 -0.100 0.000 1.136 190 T CB -0.299 68.553 68.868 -0.025 0.000 0.874 190 T HN 0.093 nan 8.240 nan 0.000 0.466 191 F N 2.029 121.683 119.950 -0.493 0.000 2.075 191 F HA -0.123 4.404 4.527 -0.000 0.000 0.297 191 F C 2.255 178.008 175.800 -0.079 0.000 1.113 191 F CA 0.846 58.552 58.000 -0.490 0.000 1.218 191 F CB -0.733 38.178 39.000 -0.149 0.000 0.984 191 F HN -0.098 nan 8.300 nan 0.000 0.472 192 V N 0.724 120.674 119.914 0.060 0.000 2.282 192 V HA -0.355 3.765 4.120 -0.000 0.000 0.249 192 V C 2.444 178.480 176.094 -0.097 0.000 1.057 192 V CA 2.376 64.672 62.300 -0.006 0.000 1.032 192 V CB -0.886 30.987 31.823 0.084 0.000 0.645 192 V HN 0.485 nan 8.190 nan 0.000 0.447 193 E N -0.574 119.568 120.200 -0.096 0.000 2.204 193 E HA -0.237 4.113 4.350 -0.000 0.000 0.195 193 E C 2.058 178.556 176.600 -0.171 0.000 0.990 193 E CA 1.140 57.476 56.400 -0.106 0.000 0.821 193 E CB 0.009 29.660 29.700 -0.081 0.000 0.750 193 E HN 0.434 nan 8.360 nan 0.000 0.477 194 L N -0.243 120.818 121.223 -0.270 0.000 2.249 194 L HA 0.019 4.359 4.340 -0.000 0.000 0.207 194 L C 0.189 176.741 176.870 -0.530 0.000 1.090 194 L CA 1.093 55.695 54.840 -0.396 0.000 0.802 194 L CB 0.178 41.934 42.059 -0.506 0.000 0.947 194 L HN 0.109 nan 8.230 nan 0.000 0.453 195 Y N -0.260 119.761 120.300 -0.466 0.000 2.915 195 Y HA 0.525 5.075 4.550 -0.000 0.000 0.350 195 Y C 1.172 176.918 175.900 -0.256 0.000 1.061 195 Y CA -0.980 56.886 58.100 -0.389 0.000 1.179 195 Y CB -0.083 37.997 38.460 -0.633 0.000 1.180 195 Y HN 0.036 nan 8.280 nan 0.000 0.605 196 G N 0.000 108.757 108.800 -0.072 0.000 5.446 196 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 196 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 196 G CA 0.000 45.074 45.100 -0.043 0.000 0.502 196 G HN 0.000 nan 8.290 nan 0.000 0.925