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 1r2h_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSQSNRELVV DFLSYKLSQK GYSWSQFXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XPMAAVKQAL REAGDEFELR DATA SEQUENCE YRRAFSDLTS QLHITPGTAY QSFEQVVNEL FRDGVNWGRI VLFFSFGGAL 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 0.000 176.342 176.300 0.070 0.000 1.140 1 M CA 0.000 55.346 55.300 0.077 0.000 0.988 1 M CB 0.000 32.630 32.600 0.050 0.000 1.302 2 S N 0.127 115.857 115.700 0.050 0.000 2.382 2 S HA -0.159 4.311 4.470 -0.000 0.000 0.228 2 S C 1.250 175.874 174.600 0.041 0.000 1.027 2 S CA 2.326 60.553 58.200 0.045 0.000 0.991 2 S CB -0.136 63.080 63.200 0.027 0.000 0.823 2 S HN 0.647 nan 8.310 nan 0.000 0.469 3 Q N 0.001 119.818 119.800 0.030 0.000 2.096 3 Q HA -0.018 4.322 4.340 -0.000 0.000 0.197 3 Q C 2.116 178.122 176.000 0.010 0.000 0.964 3 Q CA 1.442 57.257 55.803 0.019 0.000 0.838 3 Q CB -0.226 28.520 28.738 0.013 0.000 0.906 3 Q HN 0.567 nan 8.270 nan 0.000 0.444 4 S N 1.164 116.870 115.700 0.010 0.000 2.356 4 S HA -0.131 4.338 4.470 -0.000 0.000 0.223 4 S C 1.538 176.115 174.600 -0.038 0.000 1.032 4 S CA 1.583 59.770 58.200 -0.022 0.000 1.005 4 S CB -0.427 62.766 63.200 -0.011 0.000 0.867 4 S HN 0.495 nan 8.310 nan 0.000 0.449 5 N N 0.607 119.322 118.700 0.024 0.000 2.188 5 N HA -0.042 4.698 4.740 -0.000 0.000 0.184 5 N C 2.030 177.590 175.510 0.083 0.000 1.018 5 N CA 0.388 53.482 53.050 0.073 0.000 0.858 5 N CB -0.052 38.536 38.487 0.168 0.000 0.989 5 N HN 0.130 nan 8.380 nan 0.000 0.426 6 R N 2.141 122.676 120.500 0.059 0.000 2.081 6 R HA -0.127 4.213 4.340 -0.000 0.000 0.235 6 R C 1.765 178.071 176.300 0.010 0.000 1.131 6 R CA 1.430 57.560 56.100 0.049 0.000 0.960 6 R CB -0.309 30.012 30.300 0.035 0.000 0.856 6 R HN 0.365 nan 8.270 nan 0.000 0.436 7 E N -0.020 120.171 120.200 -0.016 0.000 2.106 7 E HA -0.178 4.172 4.350 -0.000 0.000 0.192 7 E C 2.020 178.582 176.600 -0.065 0.000 0.984 7 E CA 0.808 57.178 56.400 -0.050 0.000 0.806 7 E CB -0.052 29.616 29.700 -0.053 0.000 0.750 7 E HN 0.167 nan 8.360 nan 0.000 0.458 8 L N 0.323 121.508 121.223 -0.064 0.000 2.017 8 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 8 L C 2.264 179.179 176.870 0.075 0.000 1.073 8 L CA 1.275 56.060 54.840 -0.091 0.000 0.745 8 L CB -0.468 41.459 42.059 -0.219 0.000 0.894 8 L HN 0.037 nan 8.230 nan 0.000 0.432 9 V N -1.341 118.685 119.914 0.187 0.000 2.295 9 V HA -0.286 3.834 4.120 -0.000 0.000 0.246 9 V C 2.478 178.612 176.094 0.067 0.000 1.049 9 V CA 1.718 64.181 62.300 0.271 0.000 1.024 9 V CB -0.489 31.443 31.823 0.182 0.000 0.648 9 V HN 0.309 nan 8.190 nan 0.000 0.447 10 V N 0.474 120.307 119.914 -0.134 0.000 2.407 10 V HA -0.319 3.801 4.120 -0.000 0.000 0.248 10 V C 2.252 178.137 176.094 -0.347 0.000 1.055 10 V CA 2.491 64.500 62.300 -0.485 0.000 1.049 10 V CB -0.710 30.830 31.823 -0.470 0.000 0.662 10 V HN 0.710 nan 8.190 nan 0.000 0.455 11 D N -0.626 119.687 120.400 -0.145 0.000 2.097 11 D HA -0.243 4.397 4.640 -0.000 0.000 0.195 11 D C 1.976 178.271 176.300 -0.008 0.000 0.989 11 D CA 1.442 55.387 54.000 -0.092 0.000 0.827 11 D CB -0.194 40.556 40.800 -0.084 0.000 0.966 11 D HN 0.350 nan 8.370 nan 0.000 0.456 12 F N 0.674 120.593 119.950 -0.051 0.000 2.102 12 F HA -0.083 4.444 4.527 -0.000 0.000 0.298 12 F C 1.897 177.784 175.800 0.145 0.000 1.105 12 F CA 1.293 59.322 58.000 0.047 0.000 1.239 12 F CB -0.186 38.868 39.000 0.090 0.000 0.991 12 F HN 0.015 nan 8.300 nan 0.000 0.474 13 L N -0.883 120.454 121.223 0.191 0.000 2.046 13 L HA -0.223 4.117 4.340 -0.000 0.000 0.208 13 L C 2.518 179.473 176.870 0.142 0.000 1.077 13 L CA 1.433 56.370 54.840 0.162 0.000 0.747 13 L CB -1.031 41.162 42.059 0.223 0.000 0.896 13 L HN 0.052 nan 8.230 nan 0.000 0.432 14 S N -0.985 114.755 115.700 0.067 0.000 2.382 14 S HA -0.236 4.234 4.470 -0.000 0.000 0.228 14 S C 1.863 176.487 174.600 0.040 0.000 1.027 14 S CA 1.308 59.606 58.200 0.162 0.000 0.991 14 S CB -0.432 62.777 63.200 0.015 0.000 0.823 14 S HN 0.421 nan 8.310 nan 0.000 0.469 15 Y N 2.560 122.755 120.300 -0.175 0.000 2.145 15 Y HA -0.160 4.390 4.550 -0.000 0.000 0.286 15 Y C 2.292 178.083 175.900 -0.182 0.000 1.145 15 Y CA 1.935 59.902 58.100 -0.222 0.000 1.148 15 Y CB -0.326 37.970 38.460 -0.273 0.000 0.981 15 Y HN 0.014 nan 8.280 nan 0.000 0.507 16 K N 0.529 120.798 120.400 -0.218 0.000 2.097 16 K HA -0.088 4.232 4.320 -0.000 0.000 0.205 16 K C 1.953 178.522 176.600 -0.052 0.000 1.050 16 K CA 1.706 57.858 56.287 -0.225 0.000 0.938 16 K CB -0.611 31.780 32.500 -0.181 0.000 0.718 16 K HN 0.491 nan 8.250 nan 0.000 0.442 17 L N -0.027 121.240 121.223 0.073 0.000 2.056 17 L HA -0.151 4.189 4.340 -0.000 0.000 0.207 17 L C 2.508 179.544 176.870 0.276 0.000 1.078 17 L CA 1.535 56.518 54.840 0.239 0.000 0.749 17 L CB -0.721 41.520 42.059 0.302 0.000 0.901 17 L HN 0.279 nan 8.230 nan 0.000 0.433 18 S N -0.380 115.427 115.700 0.178 0.000 2.351 18 S HA -0.327 4.143 4.470 -0.000 0.000 0.220 18 S C 2.045 176.633 174.600 -0.020 0.000 1.035 18 S CA 1.918 60.195 58.200 0.127 0.000 1.031 18 S CB -0.314 62.749 63.200 -0.229 0.000 0.928 18 S HN 0.467 nan 8.310 nan 0.000 0.433 19 Q N 0.367 120.038 119.800 -0.215 0.000 2.173 19 Q HA -0.175 4.165 4.340 -0.000 0.000 0.208 19 Q C 1.306 177.250 176.000 -0.095 0.000 0.989 19 Q CA 1.666 57.321 55.803 -0.246 0.000 0.872 19 Q CB -0.133 28.323 28.738 -0.471 0.000 0.909 19 Q HN 0.547 nan 8.270 nan 0.000 0.420 20 K N -1.263 119.134 120.400 -0.004 0.000 2.437 20 K HA 0.144 4.464 4.320 -0.000 0.000 0.198 20 K C 0.568 177.086 176.600 -0.138 0.000 1.024 20 K CA 0.419 56.727 56.287 0.036 0.000 1.148 20 K CB 0.597 33.242 32.500 0.240 0.000 0.860 20 K HN 0.447 nan 8.250 nan 0.000 0.515 21 G N 0.784 109.521 108.800 -0.105 0.000 2.143 21 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.249 21 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.249 21 G C -0.327 174.407 174.900 -0.276 0.000 0.981 21 G CA -0.027 44.950 45.100 -0.206 0.000 0.665 21 G HN 0.248 nan 8.290 nan 0.000 0.528 22 Y N 0.349 120.689 120.300 0.067 0.000 2.519 22 Y HA 0.738 5.288 4.550 0.000 0.000 0.324 22 Y C 0.970 176.908 175.900 0.064 0.000 1.214 22 Y CA -0.310 57.815 58.100 0.043 0.000 1.260 22 Y CB 1.376 39.859 38.460 0.038 0.000 1.311 22 Y HN 0.154 nan 8.280 nan 0.000 0.505 23 S N 0.548 116.317 115.700 0.114 0.000 2.584 23 S HA 0.173 4.643 4.470 -0.000 0.000 0.273 23 S C -0.288 174.297 174.600 -0.026 0.000 1.311 23 S CA -0.613 57.471 58.200 -0.193 0.000 1.034 23 S CB 0.161 63.194 63.200 -0.279 0.000 0.939 23 S HN 0.724 nan 8.310 nan 0.000 0.513 24 W N 2.351 123.690 121.300 0.065 0.000 2.862 24 W HA 0.473 5.133 4.660 -0.000 0.000 0.376 24 W C 1.000 177.576 176.519 0.095 0.000 1.028 24 W CA -0.399 57.025 57.345 0.131 0.000 1.757 24 W CB -0.875 28.711 29.460 0.210 0.000 1.128 24 W HN 0.509 nan 8.180 nan 0.000 0.566 25 S N 1.150 116.624 115.700 -0.377 0.000 2.442 25 S HA -0.253 4.217 4.470 -0.000 0.000 0.236 25 S C 1.727 176.242 174.600 -0.142 0.000 1.007 25 S CA 1.650 59.705 58.200 -0.243 0.000 0.965 25 S CB -0.204 62.806 63.200 -0.317 0.000 0.773 25 S HN 0.305 nan 8.310 nan 0.000 0.504 26 Q N -0.170 119.475 119.800 -0.259 0.000 2.508 26 Q HA 0.103 4.443 4.340 -0.000 0.000 0.214 26 Q C -0.210 175.570 176.000 -0.367 0.000 0.979 26 Q CA 0.816 56.407 55.803 -0.354 0.000 0.911 26 Q CB -0.119 28.321 28.738 -0.497 0.000 0.969 26 Q HN 0.411 nan 8.270 nan 0.000 0.504 83 M N 1.986 121.569 119.600 -0.029 0.000 2.103 83 M HA -0.220 4.260 4.480 -0.000 0.000 0.255 83 M C 1.781 178.037 176.300 -0.073 0.000 1.074 83 M CA 2.781 58.039 55.300 -0.070 0.000 1.090 83 M CB -0.680 31.878 32.600 -0.069 0.000 1.325 83 M HN 0.475 nan 8.290 nan 0.000 0.403 84 A N -0.734 122.056 122.820 -0.050 0.000 1.940 84 A HA 0.010 4.330 4.320 -0.000 0.000 0.219 84 A C 2.352 179.910 177.584 -0.044 0.000 1.176 84 A CA 2.272 54.279 52.037 -0.051 0.000 0.631 84 A CB -1.392 17.586 19.000 -0.036 0.000 0.814 84 A HN 0.691 nan 8.150 nan 0.000 0.446 85 A N -0.710 122.096 122.820 -0.024 0.000 1.930 85 A HA 0.083 4.403 4.320 -0.000 0.000 0.217 85 A C 2.207 179.799 177.584 0.014 0.000 1.175 85 A CA 1.624 53.658 52.037 -0.005 0.000 0.627 85 A CB -0.733 18.273 19.000 0.011 0.000 0.815 85 A HN 0.367 nan 8.150 nan 0.000 0.443 86 V N 0.283 120.201 119.914 0.007 0.000 2.307 86 V HA -0.259 3.861 4.120 -0.000 0.000 0.245 86 V C 2.399 178.468 176.094 -0.042 0.000 1.045 86 V CA 2.264 64.582 62.300 0.032 0.000 1.024 86 V CB -0.757 30.994 31.823 -0.119 0.000 0.651 86 V HN 0.531 nan 8.190 nan 0.000 0.449 87 K N -0.051 120.275 120.400 -0.123 0.000 2.020 87 K HA -0.301 4.019 4.320 -0.000 0.000 0.212 87 K C 2.313 178.843 176.600 -0.117 0.000 1.050 87 K CA 2.008 58.207 56.287 -0.146 0.000 0.929 87 K CB -0.310 32.106 32.500 -0.140 0.000 0.714 87 K HN 0.320 nan 8.250 nan 0.000 0.443 88 Q N 0.979 120.723 119.800 -0.093 0.000 2.061 88 Q HA -0.133 4.207 4.340 -0.000 0.000 0.204 88 Q C 1.913 177.882 176.000 -0.052 0.000 0.984 88 Q CA 2.093 57.837 55.803 -0.098 0.000 0.846 88 Q CB -0.409 28.291 28.738 -0.064 0.000 0.902 88 Q HN 0.325 nan 8.270 nan 0.000 0.421 89 A N 0.049 122.876 122.820 0.011 0.000 1.877 89 A HA -0.154 4.166 4.320 -0.000 0.000 0.216 89 A C 2.037 179.694 177.584 0.121 0.000 1.186 89 A CA 1.562 53.621 52.037 0.037 0.000 0.620 89 A CB -0.924 18.084 19.000 0.013 0.000 0.822 89 A HN 0.465 nan 8.150 nan 0.000 0.443 90 L N -0.054 121.304 121.223 0.225 0.000 2.046 90 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 90 L C 2.489 179.456 176.870 0.163 0.000 1.077 90 L CA 1.918 56.853 54.840 0.158 0.000 0.747 90 L CB -0.631 41.309 42.059 -0.199 0.000 0.896 90 L HN 0.359 nan 8.230 nan 0.000 0.432 91 R N -0.348 120.162 120.500 0.017 0.000 2.096 91 R HA -0.192 4.147 4.340 -0.000 0.000 0.240 91 R C 2.115 178.420 176.300 0.009 0.000 1.139 91 R CA 2.006 57.980 56.100 -0.209 0.000 0.952 91 R CB -0.520 29.274 30.300 -0.843 0.000 0.854 91 R HN 0.552 nan 8.270 nan 0.000 0.436 92 E N 0.358 120.573 120.200 0.026 0.000 2.106 92 E HA -0.143 4.207 4.350 -0.000 0.000 0.192 92 E C 2.076 178.801 176.600 0.209 0.000 0.984 92 E CA 0.976 57.445 56.400 0.115 0.000 0.806 92 E CB -0.100 29.647 29.700 0.079 0.000 0.750 92 E HN 0.366 nan 8.360 nan 0.000 0.458 93 A N 1.508 124.456 122.820 0.214 0.000 1.902 93 A HA -0.111 4.208 4.320 -0.000 0.000 0.217 93 A C 2.464 180.264 177.584 0.360 0.000 1.181 93 A CA 1.755 53.949 52.037 0.262 0.000 0.623 93 A CB -1.201 17.808 19.000 0.015 0.000 0.818 93 A HN 0.354 nan 8.150 nan 0.000 0.443 94 G N -0.157 108.900 108.800 0.428 0.000 2.421 94 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.216 94 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.216 94 G C 1.158 176.371 174.900 0.522 0.000 1.171 94 G CA 1.240 46.706 45.100 0.609 0.000 0.775 94 G HN 0.469 nan 8.290 nan 0.000 0.543 95 D N 0.280 120.922 120.400 0.403 0.000 2.117 95 D HA -0.088 4.552 4.640 -0.000 0.000 0.197 95 D C 2.307 178.760 176.300 0.254 0.000 0.987 95 D CA 0.853 55.034 54.000 0.302 0.000 0.829 95 D CB -0.239 40.717 40.800 0.261 0.000 0.961 95 D HN 0.252 nan 8.370 nan 0.000 0.460 96 E N 0.547 120.911 120.200 0.274 0.000 2.038 96 E HA -0.190 4.160 4.350 -0.000 0.000 0.195 96 E C 2.095 178.863 176.600 0.279 0.000 1.000 96 E CA 0.691 57.241 56.400 0.249 0.000 0.803 96 E CB -0.477 29.387 29.700 0.273 0.000 0.750 96 E HN 0.280 nan 8.360 nan 0.000 0.448 97 F N 1.869 121.966 119.950 0.244 0.000 2.102 97 F HA -0.136 4.391 4.527 0.000 0.000 0.298 97 F C 2.108 178.060 175.800 0.254 0.000 1.105 97 F CA 1.959 60.106 58.000 0.246 0.000 1.239 97 F CB -0.359 38.784 39.000 0.238 0.000 0.991 97 F HN 0.035 nan 8.300 nan 0.000 0.474 98 E N 0.042 120.202 120.200 -0.066 0.000 2.265 98 E HA -0.195 4.154 4.350 -0.000 0.000 0.196 98 E C 2.046 178.583 176.600 -0.106 0.000 0.996 98 E CA 0.928 57.230 56.400 -0.163 0.000 0.832 98 E CB -0.315 29.457 29.700 0.120 0.000 0.756 98 E HN 0.394 nan 8.360 nan 0.000 0.491 99 L N 0.818 122.030 121.223 -0.017 0.000 2.093 99 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 99 L C 1.962 178.798 176.870 -0.056 0.000 1.085 99 L CA 1.679 56.517 54.840 -0.005 0.000 0.755 99 L CB 0.022 42.109 42.059 0.047 0.000 0.904 99 L HN -0.071 nan 8.230 nan 0.000 0.435 100 R N -2.300 118.159 120.500 -0.068 0.000 2.090 100 R HA 0.034 4.373 4.340 -0.000 0.000 0.219 100 R C -0.212 175.879 176.300 -0.349 0.000 1.100 100 R CA 0.564 56.587 56.100 -0.127 0.000 0.991 100 R CB 0.011 30.350 30.300 0.066 0.000 0.893 100 R HN 0.176 nan 8.270 nan 0.000 0.443 101 Y N 0.616 120.654 120.300 -0.437 0.000 2.464 101 Y HA 0.301 4.850 4.550 -0.000 0.000 0.326 101 Y C 0.745 176.419 175.900 -0.376 0.000 0.969 101 Y CA -0.913 56.931 58.100 -0.428 0.000 1.270 101 Y CB 1.079 39.189 38.460 -0.584 0.000 1.103 101 Y HN -0.245 nan 8.280 nan 0.000 0.491 102 R N 1.135 121.564 120.500 -0.118 0.000 2.115 102 R HA 0.019 4.359 4.340 -0.000 0.000 0.226 102 R C 0.542 176.833 176.300 -0.014 0.000 1.100 102 R CA 0.495 56.559 56.100 -0.060 0.000 0.980 102 R CB 0.069 30.343 30.300 -0.044 0.000 0.875 102 R HN 0.391 nan 8.270 nan 0.000 0.445 103 R N -0.196 120.295 120.500 -0.015 0.000 2.638 103 R HA 0.305 4.645 4.340 -0.000 0.000 0.261 103 R C -0.095 176.206 176.300 0.002 0.000 1.515 103 R CA 0.125 56.240 56.100 0.025 0.000 1.623 103 R CB 0.325 30.650 30.300 0.042 0.000 1.347 103 R HN 0.055 nan 8.270 nan 0.000 0.705 104 A N 0.531 123.283 122.820 -0.114 0.000 2.178 104 A HA 0.154 4.474 4.320 -0.000 0.000 0.211 104 A C 0.286 177.708 177.584 -0.270 0.000 1.157 104 A CA 0.565 52.477 52.037 -0.208 0.000 0.780 104 A CB -0.113 18.706 19.000 -0.302 0.000 0.828 104 A HN 0.370 nan 8.150 nan 0.000 0.476 105 F N -0.520 119.564 119.950 0.223 0.000 2.654 105 F HA 0.212 4.739 4.527 -0.000 0.000 0.303 105 F C 1.939 177.861 175.800 0.203 0.000 1.099 105 F CA -0.247 57.892 58.000 0.232 0.000 1.270 105 F CB -0.412 38.830 39.000 0.402 0.000 1.024 105 F HN 0.031 nan 8.300 nan 0.000 0.548 106 S N 0.605 116.462 115.700 0.262 0.000 2.365 106 S HA -0.250 4.220 4.470 -0.000 0.000 0.225 106 S C 1.480 176.189 174.600 0.182 0.000 1.039 106 S CA 2.215 60.532 58.200 0.195 0.000 1.033 106 S CB -0.294 62.981 63.200 0.124 0.000 0.887 106 S HN 0.406 nan 8.310 nan 0.000 0.447 107 D N 0.770 121.263 120.400 0.155 0.000 2.144 107 D HA -0.011 4.629 4.640 -0.000 0.000 0.200 107 D C 1.823 178.205 176.300 0.137 0.000 0.978 107 D CA 0.399 54.470 54.000 0.119 0.000 0.833 107 D CB -0.242 40.606 40.800 0.080 0.000 0.961 107 D HN 0.105 nan 8.370 nan 0.000 0.470 108 L N 0.666 121.995 121.223 0.176 0.000 2.027 108 L HA -0.111 4.229 4.340 -0.000 0.000 0.206 108 L C 2.477 179.520 176.870 0.288 0.000 1.074 108 L CA 1.798 56.718 54.840 0.134 0.000 0.745 108 L CB -1.200 40.853 42.059 -0.010 0.000 0.898 108 L HN 0.211 nan 8.230 nan 0.000 0.433 109 T N -4.884 109.926 114.554 0.427 0.000 2.867 109 T HA -0.174 4.176 4.350 -0.000 0.000 0.268 109 T C 2.123 176.970 174.700 0.244 0.000 1.057 109 T CA 1.400 63.710 62.100 0.350 0.000 1.136 109 T CB -0.665 68.352 68.868 0.248 0.000 0.874 109 T HN 0.248 nan 8.240 nan 0.000 0.466 110 S N 1.123 116.950 115.700 0.212 0.000 2.383 110 S HA -0.135 4.335 4.470 -0.000 0.000 0.227 110 S C 2.287 177.022 174.600 0.225 0.000 1.026 110 S CA 1.113 59.422 58.200 0.181 0.000 0.981 110 S CB -0.495 62.782 63.200 0.127 0.000 0.818 110 S HN 0.667 nan 8.310 nan 0.000 0.472 111 Q N -0.311 119.605 119.800 0.194 0.000 2.224 111 Q HA -0.046 4.294 4.340 -0.000 0.000 0.203 111 Q C 1.942 178.097 176.000 0.257 0.000 0.970 111 Q CA 1.151 57.067 55.803 0.189 0.000 0.865 111 Q CB -0.125 28.668 28.738 0.093 0.000 0.922 111 Q HN 0.452 nan 8.270 nan 0.000 0.445 112 L N 0.190 121.538 121.223 0.209 0.000 2.298 112 L HA -0.038 4.302 4.340 -0.000 0.000 0.209 112 L C 0.156 176.901 176.870 -0.208 0.000 1.084 112 L CA 0.749 55.614 54.840 0.042 0.000 0.816 112 L CB -0.162 41.984 42.059 0.144 0.000 0.967 112 L HN 0.369 nan 8.230 nan 0.000 0.460 113 H N -0.197 118.937 119.070 0.107 0.000 2.262 113 H HA -0.267 4.289 4.556 -0.000 0.000 0.319 113 H C 0.313 175.697 175.328 0.094 0.000 0.947 113 H CA 0.626 56.726 56.048 0.086 0.000 1.060 113 H CB -2.585 27.217 29.762 0.066 0.000 1.605 113 H HN 0.475 nan 8.280 nan 0.000 0.346 114 I N 1.929 122.527 120.570 0.047 0.000 2.710 114 I HA 0.107 4.277 4.170 -0.000 0.000 0.286 114 I C 0.869 177.022 176.117 0.060 0.000 1.181 114 I CA 1.245 62.580 61.300 0.057 0.000 1.430 114 I CB 0.583 38.649 38.000 0.111 0.000 1.367 114 I HN 0.808 nan 8.210 nan 0.000 0.577 115 T N 3.066 117.658 114.554 0.065 0.000 2.812 115 T HA 0.460 4.810 4.350 -0.000 0.000 0.294 115 T C -2.326 172.406 174.700 0.053 0.000 1.159 115 T CA -1.306 60.825 62.100 0.052 0.000 1.008 115 T CB 1.609 70.515 68.868 0.063 0.000 1.289 115 T HN 0.272 nan 8.240 nan 0.000 0.514 116 P HA 0.128 nan 4.420 nan 0.000 0.228 116 P C 1.323 178.659 177.300 0.060 0.000 1.151 116 P CA 0.860 63.970 63.100 0.017 0.000 0.770 116 P CB -0.261 31.436 31.700 -0.004 0.000 0.786 117 G N -1.838 107.006 108.800 0.074 0.000 3.042 117 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.212 117 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.212 117 G C 0.356 175.326 174.900 0.116 0.000 1.166 117 G CA 0.090 45.241 45.100 0.086 0.000 0.767 117 G HN 0.164 nan 8.290 nan 0.000 0.546 118 T N 1.793 116.443 114.554 0.159 0.000 2.888 118 T HA 0.496 4.846 4.350 -0.000 0.000 0.301 118 T C 0.533 175.388 174.700 0.259 0.000 1.001 118 T CA 0.132 62.340 62.100 0.180 0.000 1.147 118 T CB 1.483 70.495 68.868 0.240 0.000 0.931 118 T HN 0.312 nan 8.240 nan 0.000 0.541 119 A N 2.527 125.395 122.820 0.079 0.000 2.279 119 A HA 0.483 4.803 4.320 -0.000 0.000 0.303 119 A C 0.888 178.286 177.584 -0.310 0.000 1.108 119 A CA -0.749 51.309 52.037 0.036 0.000 0.830 119 A CB 0.171 19.190 19.000 0.031 0.000 1.106 119 A HN 0.944 nan 8.150 nan 0.000 0.493 120 Y N 0.301 120.302 120.300 -0.500 0.000 2.151 120 Y HA -0.294 4.255 4.550 -0.000 0.000 0.284 120 Y C 2.409 178.071 175.900 -0.396 0.000 1.166 120 Y CA 2.825 60.384 58.100 -0.901 0.000 1.163 120 Y CB -0.227 37.928 38.460 -0.508 0.000 0.974 120 Y HN 0.816 nan 8.280 nan 0.000 0.511 121 Q N -0.470 119.177 119.800 -0.256 0.000 2.197 121 Q HA -0.211 4.129 4.340 -0.000 0.000 0.207 121 Q C 2.176 178.022 176.000 -0.256 0.000 0.984 121 Q CA 2.071 57.737 55.803 -0.227 0.000 0.869 121 Q CB -0.188 28.516 28.738 -0.057 0.000 0.906 121 Q HN 0.536 nan 8.270 nan 0.000 0.426 122 S N -0.035 115.522 115.700 -0.238 0.000 2.371 122 S HA -0.101 4.369 4.470 -0.000 0.000 0.224 122 S C 1.322 175.809 174.600 -0.187 0.000 1.029 122 S CA 0.930 59.026 58.200 -0.173 0.000 0.978 122 S CB -0.410 62.713 63.200 -0.129 0.000 0.833 122 S HN 0.529 nan 8.310 nan 0.000 0.466 123 F N 2.663 122.331 119.950 -0.469 0.000 2.069 123 F HA -0.147 4.379 4.527 -0.000 0.000 0.298 123 F C 2.369 177.981 175.800 -0.313 0.000 1.113 123 F CA 2.024 59.800 58.000 -0.374 0.000 1.214 123 F CB -0.538 38.088 39.000 -0.623 0.000 0.978 123 F HN 0.231 nan 8.300 nan 0.000 0.474 124 E N -0.133 119.789 120.200 -0.464 0.000 2.085 124 E HA -0.348 4.002 4.350 -0.000 0.000 0.194 124 E C 2.336 178.817 176.600 -0.198 0.000 0.994 124 E CA 1.654 57.871 56.400 -0.305 0.000 0.801 124 E CB -0.457 29.011 29.700 -0.387 0.000 0.743 124 E HN 0.694 nan 8.360 nan 0.000 0.453 125 Q N 0.001 119.675 119.800 -0.209 0.000 2.084 125 Q HA -0.144 4.196 4.340 -0.000 0.000 0.202 125 Q C 2.213 178.105 176.000 -0.180 0.000 0.978 125 Q CA 1.667 57.379 55.803 -0.153 0.000 0.844 125 Q CB 0.191 28.857 28.738 -0.119 0.000 0.898 125 Q HN 0.256 nan 8.270 nan 0.000 0.426 126 V N -0.251 119.524 119.914 -0.232 0.000 2.379 126 V HA -0.199 3.921 4.120 -0.000 0.000 0.245 126 V C 2.253 178.098 176.094 -0.414 0.000 1.044 126 V CA 1.288 63.431 62.300 -0.261 0.000 1.036 126 V CB -0.258 31.453 31.823 -0.187 0.000 0.664 126 V HN 0.230 nan 8.190 nan 0.000 0.453 127 V N 0.691 120.271 119.914 -0.555 0.000 2.490 127 V HA -0.222 3.898 4.120 -0.000 0.000 0.250 127 V C 2.301 178.228 176.094 -0.278 0.000 1.061 127 V CA 1.833 63.753 62.300 -0.634 0.000 1.064 127 V CB -0.957 30.262 31.823 -1.006 0.000 0.670 127 V HN 0.554 nan 8.190 nan 0.000 0.461 128 N N 0.296 118.924 118.700 -0.120 0.000 2.258 128 N HA -0.172 4.568 4.740 -0.000 0.000 0.187 128 N C 1.758 177.226 175.510 -0.070 0.000 1.012 128 N CA 1.077 54.136 53.050 0.015 0.000 0.870 128 N CB -0.270 38.176 38.487 -0.069 0.000 0.977 128 N HN 0.530 nan 8.380 nan 0.000 0.434 129 E N 0.520 120.609 120.200 -0.185 0.000 2.160 129 E HA -0.118 4.232 4.350 -0.000 0.000 0.195 129 E C 1.955 178.389 176.600 -0.276 0.000 0.991 129 E CA 0.535 56.811 56.400 -0.206 0.000 0.810 129 E CB -0.195 29.369 29.700 -0.227 0.000 0.742 129 E HN 0.469 nan 8.360 nan 0.000 0.466 130 L N -0.608 120.353 121.223 -0.436 0.000 2.291 130 L HA -0.060 4.280 4.340 -0.000 0.000 0.214 130 L C 1.104 177.475 176.870 -0.832 0.000 1.120 130 L CA 0.559 54.987 54.840 -0.686 0.000 0.799 130 L CB -0.131 41.331 42.059 -0.996 0.000 0.925 130 L HN -0.001 nan 8.230 nan 0.000 0.446 131 F N -1.137 118.702 119.950 -0.185 0.000 2.850 131 F HA 0.243 4.770 4.527 -0.000 0.000 0.306 131 F C 1.676 177.377 175.800 -0.166 0.000 1.162 131 F CA -0.475 57.413 58.000 -0.187 0.000 1.327 131 F CB -0.168 38.717 39.000 -0.192 0.000 0.953 131 F HN -0.184 nan 8.300 nan 0.000 0.507 132 R N 0.311 120.772 120.500 -0.065 0.000 2.127 132 R HA -0.095 4.245 4.340 -0.000 0.000 0.238 132 R C 0.354 176.624 176.300 -0.050 0.000 1.134 132 R CA 1.138 57.202 56.100 -0.061 0.000 0.975 132 R CB -0.250 30.001 30.300 -0.080 0.000 0.865 132 R HN 0.284 nan 8.270 nan 0.000 0.447 133 D N -0.254 120.111 120.400 -0.057 0.000 2.525 133 D HA 0.238 4.878 4.640 -0.000 0.000 0.229 133 D C 0.678 176.945 176.300 -0.056 0.000 1.202 133 D CA 0.461 54.430 54.000 -0.052 0.000 0.828 133 D CB 0.537 41.303 40.800 -0.057 0.000 1.008 133 D HN 0.251 nan 8.370 nan 0.000 0.493 134 G N -0.032 108.745 108.800 -0.039 0.000 2.728 134 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.294 134 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.294 134 G C -0.326 174.508 174.900 -0.110 0.000 1.342 134 G CA -0.669 44.383 45.100 -0.080 0.000 0.866 134 G HN 0.112 nan 8.290 nan 0.000 0.534 135 V N 1.714 121.390 119.914 -0.396 0.000 2.743 135 V HA 0.744 4.863 4.120 -0.000 0.000 0.301 135 V C 0.421 175.749 176.094 -1.278 0.000 1.057 135 V CA 0.256 62.113 62.300 -0.739 0.000 1.006 135 V CB 1.477 32.608 31.823 -1.155 0.000 1.024 135 V HN 1.564 nan 8.190 nan 0.000 0.473 136 N N 0.950 118.996 118.700 -1.091 0.000 2.927 136 N HA 0.242 4.982 4.740 -0.000 0.000 0.248 136 N C -0.231 174.925 175.510 -0.591 0.000 1.443 136 N CA -1.024 51.415 53.050 -1.019 0.000 0.870 136 N CB 0.559 38.859 38.487 -0.312 0.000 1.444 136 N HN 0.437 nan 8.380 nan 0.000 0.519 137 W N -0.101 121.208 121.300 0.014 0.000 2.338 137 W HA 0.055 4.715 4.660 -0.000 0.000 0.304 137 W C 2.259 178.929 176.519 0.252 0.000 1.212 137 W CA 1.229 58.742 57.345 0.280 0.000 1.264 137 W CB -0.424 29.397 29.460 0.602 0.000 1.142 137 W HN 0.799 nan 8.180 nan 0.000 0.512 138 G N 0.244 109.305 108.800 0.434 0.000 2.422 138 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.218 138 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.218 138 G C 1.464 176.410 174.900 0.077 0.000 1.146 138 G CA 0.984 46.254 45.100 0.282 0.000 0.769 138 G HN 0.140 nan 8.290 nan 0.000 0.547 139 R N -0.287 120.210 120.500 -0.005 0.000 2.148 139 R HA 0.200 4.540 4.340 -0.000 0.000 0.227 139 R C 2.495 178.824 176.300 0.049 0.000 1.103 139 R CA 0.478 56.492 56.100 -0.143 0.000 0.983 139 R CB -0.280 29.856 30.300 -0.273 0.000 0.874 139 R HN 0.417 nan 8.270 nan 0.000 0.451 140 I N -0.486 120.216 120.570 0.219 0.000 2.252 140 I HA -0.241 3.929 4.170 -0.000 0.000 0.245 140 I C 1.781 178.163 176.117 0.441 0.000 1.102 140 I CA 0.937 62.463 61.300 0.376 0.000 1.385 140 I CB -0.073 38.101 38.000 0.291 0.000 1.064 140 I HN -0.022 nan 8.210 nan 0.000 0.414 141 V N 1.071 121.146 119.914 0.269 0.000 2.407 141 V HA -0.268 3.851 4.120 -0.000 0.000 0.248 141 V C 2.355 178.499 176.094 0.084 0.000 1.055 141 V CA 1.591 63.994 62.300 0.172 0.000 1.049 141 V CB -0.494 31.401 31.823 0.121 0.000 0.662 141 V HN 0.373 nan 8.190 nan 0.000 0.455 142 L N -1.038 120.151 121.223 -0.057 0.000 2.046 142 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 142 L C 2.410 179.257 176.870 -0.038 0.000 1.077 142 L CA 1.888 56.648 54.840 -0.134 0.000 0.747 142 L CB -0.701 41.212 42.059 -0.244 0.000 0.896 142 L HN 0.410 nan 8.230 nan 0.000 0.432 143 F N 0.718 120.595 119.950 -0.123 0.000 2.069 143 F HA -0.278 4.249 4.527 -0.000 0.000 0.298 143 F C 2.184 177.910 175.800 -0.123 0.000 1.113 143 F CA 1.537 59.459 58.000 -0.130 0.000 1.214 143 F CB -0.556 38.453 39.000 0.015 0.000 0.978 143 F HN -0.145 nan 8.300 nan 0.000 0.474 144 F N 0.240 120.016 119.950 -0.291 0.000 2.102 144 F HA -0.187 4.340 4.527 -0.000 0.000 0.298 144 F C 3.089 178.701 175.800 -0.313 0.000 1.105 144 F CA 1.881 59.524 58.000 -0.594 0.000 1.239 144 F CB -1.320 37.096 39.000 -0.972 0.000 0.991 144 F HN 0.109 nan 8.300 nan 0.000 0.474 145 S N -0.322 115.454 115.700 0.126 0.000 2.383 145 S HA -0.259 4.211 4.470 -0.000 0.000 0.229 145 S C 2.081 176.839 174.600 0.263 0.000 1.030 145 S CA 1.292 59.787 58.200 0.492 0.000 1.002 145 S CB -0.731 62.911 63.200 0.736 0.000 0.829 145 S HN 0.341 nan 8.310 nan 0.000 0.467 146 F N 2.238 121.921 119.950 -0.445 0.000 2.102 146 F HA 0.085 4.612 4.527 -0.000 0.000 0.298 146 F C 2.257 177.873 175.800 -0.306 0.000 1.105 146 F CA 1.565 59.056 58.000 -0.850 0.000 1.239 146 F CB -1.145 37.202 39.000 -1.089 0.000 0.991 146 F HN 0.250 nan 8.300 nan 0.000 0.474 147 G N -0.414 108.166 108.800 -0.367 0.000 2.422 147 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.218 147 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.218 147 G C 1.948 176.783 174.900 -0.108 0.000 1.146 147 G CA 0.701 45.624 45.100 -0.295 0.000 0.769 147 G HN 0.647 nan 8.290 nan 0.000 0.547 148 G N 1.119 109.985 108.800 0.110 0.000 2.418 148 G HA2 0.025 3.985 3.960 -0.000 0.000 0.217 148 G HA3 0.025 3.985 3.960 -0.000 0.000 0.217 148 G C 2.053 176.990 174.900 0.060 0.000 1.158 148 G CA 1.539 46.751 45.100 0.187 0.000 0.771 148 G HN 0.643 nan 8.290 nan 0.000 0.545 149 A N 0.369 123.222 122.820 0.056 0.000 1.933 149 A HA 0.132 4.452 4.320 -0.000 0.000 0.218 149 A C 2.425 179.951 177.584 -0.096 0.000 1.175 149 A CA 1.131 53.197 52.037 0.048 0.000 0.628 149 A CB -0.360 18.765 19.000 0.208 0.000 0.814 149 A HN 0.360 nan 8.150 nan 0.000 0.444 150 L N -0.935 120.128 121.223 -0.266 0.000 2.056 150 L HA -0.237 4.103 4.340 -0.000 0.000 0.207 150 L C 2.703 179.475 176.870 -0.164 0.000 1.078 150 L CA 1.268 55.950 54.840 -0.263 0.000 0.749 150 L CB -0.544 41.289 42.059 -0.376 0.000 0.901 150 L HN 0.509 nan 8.230 nan 0.000 0.433 151 C N -1.194 118.022 119.300 -0.141 0.000 2.429 151 C HA -0.127 4.333 4.460 -0.000 0.000 0.277 151 C C 2.799 177.661 174.990 -0.213 0.000 1.262 151 C CA 0.373 59.308 59.018 -0.137 0.000 1.733 151 C CB -0.456 27.253 27.740 -0.052 0.000 2.010 151 C HN 0.332 nan 8.230 nan 0.000 0.483 152 V N 0.810 120.586 119.914 -0.229 0.000 2.287 152 V HA -0.269 3.851 4.120 -0.000 0.000 0.248 152 V C 2.495 178.412 176.094 -0.295 0.000 1.053 152 V CA 2.420 64.475 62.300 -0.408 0.000 1.027 152 V CB -0.766 30.919 31.823 -0.229 0.000 0.646 152 V HN 0.637 nan 8.190 nan 0.000 0.447 153 E N -0.034 120.080 120.200 -0.142 0.000 2.085 153 E HA -0.214 4.136 4.350 -0.000 0.000 0.194 153 E C 2.302 178.851 176.600 -0.085 0.000 0.994 153 E CA 1.627 57.983 56.400 -0.073 0.000 0.801 153 E CB -0.103 29.582 29.700 -0.025 0.000 0.743 153 E HN 0.611 nan 8.360 nan 0.000 0.453 154 S N -0.028 115.603 115.700 -0.115 0.000 2.370 154 S HA -0.145 4.325 4.470 -0.000 0.000 0.226 154 S C 2.018 176.548 174.600 -0.116 0.000 1.033 154 S CA 1.245 59.380 58.200 -0.107 0.000 1.011 154 S CB -0.153 62.965 63.200 -0.136 0.000 0.852 154 S HN 0.169 nan 8.310 nan 0.000 0.457 155 V N 2.375 122.183 119.914 -0.175 0.000 2.427 155 V HA -0.142 3.978 4.120 -0.000 0.000 0.248 155 V C 1.929 177.985 176.094 -0.064 0.000 1.051 155 V CA 1.616 63.825 62.300 -0.152 0.000 1.048 155 V CB -0.662 31.001 31.823 -0.267 0.000 0.666 155 V HN 0.371 nan 8.190 nan 0.000 0.456 156 D N 0.206 120.569 120.400 -0.063 0.000 2.218 156 D HA -0.110 4.530 4.640 -0.000 0.000 0.204 156 D C 1.883 178.193 176.300 0.016 0.000 0.976 156 D CA 1.025 55.041 54.000 0.027 0.000 0.853 156 D CB -0.121 40.705 40.800 0.043 0.000 0.939 156 D HN 0.436 nan 8.370 nan 0.000 0.481 157 K N 0.674 121.069 120.400 -0.008 0.000 2.410 157 K HA 0.025 4.345 4.320 -0.000 0.000 0.200 157 K C -0.172 176.423 176.600 -0.010 0.000 1.023 157 K CA -0.086 56.200 56.287 -0.001 0.000 1.149 157 K CB 0.780 33.281 32.500 0.002 0.000 0.859 157 K HN -0.142 nan 8.250 nan 0.000 0.514 158 E N 0.136 120.326 120.200 -0.017 0.000 2.416 158 E HA -0.208 4.142 4.350 -0.000 0.000 0.249 158 E C -0.324 176.252 176.600 -0.039 0.000 1.124 158 E CA 0.962 57.348 56.400 -0.024 0.000 0.732 158 E CB -1.457 28.235 29.700 -0.014 0.000 1.286 158 E HN 0.432 nan 8.360 nan 0.000 0.394 159 M N 0.058 119.624 119.600 -0.056 0.000 3.004 159 M HA 0.045 4.525 4.480 -0.000 0.000 0.365 159 M C 1.571 177.807 176.300 -0.107 0.000 1.317 159 M CA -0.285 54.972 55.300 -0.070 0.000 0.821 159 M CB 0.726 33.290 32.600 -0.059 0.000 1.387 159 M HN -0.051 nan 8.290 nan 0.000 0.501 160 Q N -0.073 119.660 119.800 -0.112 0.000 2.368 160 Q HA -0.112 4.228 4.340 -0.000 0.000 0.210 160 Q C 1.728 177.619 176.000 -0.182 0.000 0.982 160 Q CA 1.384 57.096 55.803 -0.151 0.000 0.884 160 Q CB -0.896 27.761 28.738 -0.136 0.000 0.933 160 Q HN 0.520 nan 8.270 nan 0.000 0.460 161 V N 0.954 120.777 119.914 -0.153 0.000 2.720 161 V HA -0.155 3.965 4.120 -0.000 0.000 0.256 161 V C 2.001 177.974 176.094 -0.202 0.000 1.082 161 V CA 0.977 63.180 62.300 -0.161 0.000 1.101 161 V CB -0.322 31.429 31.823 -0.119 0.000 0.693 161 V HN 0.344 nan 8.190 nan 0.000 0.479 162 L N -0.039 121.058 121.223 -0.210 0.000 2.395 162 L HA -0.013 4.327 4.340 -0.000 0.000 0.218 162 L C 2.498 179.177 176.870 -0.317 0.000 1.130 162 L CA 1.107 55.783 54.840 -0.274 0.000 0.826 162 L CB -0.466 41.455 42.059 -0.230 0.000 0.941 162 L HN 0.477 nan 8.230 nan 0.000 0.451 163 V N -2.518 117.221 119.914 -0.290 0.000 2.343 163 V HA -0.234 3.886 4.120 -0.000 0.000 0.247 163 V C 2.613 178.553 176.094 -0.257 0.000 1.051 163 V CA 2.047 64.174 62.300 -0.289 0.000 1.036 163 V CB -1.048 30.544 31.823 -0.385 0.000 0.654 163 V HN 0.540 nan 8.190 nan 0.000 0.451 164 S N 0.710 116.219 115.700 -0.320 0.000 2.402 164 S HA -0.236 4.234 4.470 -0.000 0.000 0.229 164 S C 2.216 176.716 174.600 -0.167 0.000 1.021 164 S CA 1.523 59.641 58.200 -0.137 0.000 0.974 164 S CB -0.738 62.374 63.200 -0.147 0.000 0.800 164 S HN 0.733 nan 8.310 nan 0.000 0.484 165 R N 0.980 121.270 120.500 -0.350 0.000 2.073 165 R HA 0.131 4.471 4.340 -0.000 0.000 0.229 165 R C 2.253 178.033 176.300 -0.866 0.000 1.120 165 R CA 1.463 57.187 56.100 -0.626 0.000 0.967 165 R CB -0.431 29.405 30.300 -0.774 0.000 0.862 165 R HN 0.491 nan 8.270 nan 0.000 0.436 166 I N 0.954 121.128 120.570 -0.660 0.000 2.286 166 I HA -0.239 3.931 4.170 -0.000 0.000 0.248 166 I C 2.519 178.507 176.117 -0.216 0.000 1.115 166 I CA 1.242 62.247 61.300 -0.493 0.000 1.392 166 I CB -0.323 37.512 38.000 -0.276 0.000 1.065 166 I HN 0.314 nan 8.210 nan 0.000 0.418 167 A N 0.675 123.459 122.820 -0.060 0.000 1.940 167 A HA -0.191 4.129 4.320 -0.000 0.000 0.219 167 A C 2.525 180.134 177.584 0.042 0.000 1.176 167 A CA 1.942 54.023 52.037 0.074 0.000 0.631 167 A CB -0.783 18.377 19.000 0.266 0.000 0.814 167 A HN 0.440 nan 8.150 nan 0.000 0.446 168 A N -1.413 121.386 122.820 -0.035 0.000 1.898 168 A HA -0.087 4.233 4.320 -0.000 0.000 0.216 168 A C 1.956 179.631 177.584 0.153 0.000 1.181 168 A CA 1.362 53.407 52.037 0.013 0.000 0.620 168 A CB -0.746 18.216 19.000 -0.063 0.000 0.819 168 A HN 0.712 nan 8.150 nan 0.000 0.442 169 W N -0.200 121.057 121.300 -0.071 0.000 2.363 169 W HA -0.062 4.598 4.660 -0.000 0.000 0.296 169 W C 2.389 179.051 176.519 0.239 0.000 1.212 169 W CA 0.913 58.251 57.345 -0.013 0.000 1.260 169 W CB -1.068 28.069 29.460 -0.539 0.000 1.131 169 W HN 0.302 nan 8.180 nan 0.000 0.530 170 M N -0.184 119.635 119.600 0.366 0.000 2.132 170 M HA -0.139 4.341 4.480 -0.000 0.000 0.263 170 M C 2.378 178.984 176.300 0.510 0.000 1.065 170 M CA 2.030 57.647 55.300 0.527 0.000 1.122 170 M CB -0.851 31.843 32.600 0.158 0.000 1.365 170 M HN -0.073 nan 8.290 nan 0.000 0.411 171 A N 0.032 123.034 122.820 0.303 0.000 1.883 171 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 171 A C 2.190 179.904 177.584 0.217 0.000 1.186 171 A CA 2.346 54.520 52.037 0.229 0.000 0.624 171 A CB -1.234 17.850 19.000 0.140 0.000 0.822 171 A HN 0.456 nan 8.150 nan 0.000 0.444 172 T N -1.647 113.032 114.554 0.209 0.000 2.684 172 T HA -0.195 4.155 4.350 -0.000 0.000 0.267 172 T C 1.828 176.641 174.700 0.189 0.000 1.036 172 T CA 1.806 63.970 62.100 0.106 0.000 1.148 172 T CB -0.460 68.359 68.868 -0.082 0.000 0.863 172 T HN 0.538 nan 8.240 nan 0.000 0.436 173 Y N 1.245 121.745 120.300 0.333 0.000 2.181 173 Y HA -0.022 4.528 4.550 -0.000 0.000 0.288 173 Y C 2.154 178.060 175.900 0.010 0.000 1.146 173 Y CA 0.836 59.126 58.100 0.317 0.000 1.164 173 Y CB -0.434 38.367 38.460 0.568 0.000 0.982 173 Y HN 0.121 nan 8.280 nan 0.000 0.515 174 L N -0.006 121.356 121.223 0.233 0.000 1.970 174 L HA -0.313 4.027 4.340 -0.000 0.000 0.212 174 L C 2.009 178.887 176.870 0.014 0.000 1.071 174 L CA 1.918 56.787 54.840 0.047 0.000 0.751 174 L CB -0.543 41.640 42.059 0.206 0.000 0.889 174 L HN 0.299 nan 8.230 nan 0.000 0.432 175 N N -0.169 118.560 118.700 0.047 0.000 2.166 175 N HA -0.217 4.523 4.740 -0.000 0.000 0.186 175 N C 1.406 176.857 175.510 -0.098 0.000 1.019 175 N CA 1.689 54.742 53.050 0.004 0.000 0.856 175 N CB -0.382 38.115 38.487 0.017 0.000 0.993 175 N HN 0.450 nan 8.380 nan 0.000 0.426 176 D N -0.259 120.023 120.400 -0.196 0.000 2.106 176 D HA -0.047 4.593 4.640 -0.000 0.000 0.203 176 D C 1.456 177.466 176.300 -0.483 0.000 0.977 176 D CA 1.346 55.119 54.000 -0.378 0.000 0.844 176 D CB -0.036 40.438 40.800 -0.543 0.000 1.002 176 D HN 0.371 nan 8.370 nan 0.000 0.461 177 H N -1.343 117.481 119.070 -0.410 0.000 2.553 177 H HA 0.322 4.878 4.556 -0.000 0.000 0.276 177 H C 1.625 176.683 175.328 -0.449 0.000 0.979 177 H CA 0.297 56.040 56.048 -0.509 0.000 1.268 177 H CB 0.789 30.012 29.762 -0.898 0.000 1.450 177 H HN 0.081 nan 8.280 nan 0.000 0.527 178 L N -0.151 120.900 121.223 -0.287 0.000 2.425 178 L HA 0.048 4.388 4.340 -0.000 0.000 0.215 178 L C 1.997 178.801 176.870 -0.111 0.000 1.065 178 L CA 0.229 54.903 54.840 -0.276 0.000 0.842 178 L CB 0.115 41.962 42.059 -0.352 0.000 1.033 178 L HN 0.136 nan 8.230 nan 0.000 0.474 179 E N 0.911 121.073 120.200 -0.064 0.000 2.118 179 E HA -0.175 4.175 4.350 -0.000 0.000 0.195 179 E C -0.357 176.215 176.600 -0.045 0.000 0.992 179 E CA 1.447 57.836 56.400 -0.018 0.000 0.804 179 E CB -1.248 28.468 29.700 0.026 0.000 0.741 179 E HN 0.354 nan 8.360 nan 0.000 0.458 180 P HA -0.175 nan 4.420 nan 0.000 0.216 180 P C 1.187 178.455 177.300 -0.054 0.000 1.153 180 P CA 1.294 64.362 63.100 -0.053 0.000 0.858 180 P CB -0.255 31.415 31.700 -0.050 0.000 0.789 181 W N -0.110 121.055 121.300 -0.224 0.000 2.409 181 W HA -0.037 4.623 4.660 -0.000 0.000 0.299 181 W C 1.991 178.317 176.519 -0.323 0.000 1.203 181 W CA 0.980 58.164 57.345 -0.268 0.000 1.298 181 W CB -0.642 28.621 29.460 -0.329 0.000 1.127 181 W HN -0.225 nan 8.180 nan 0.000 0.528 182 I N 0.678 121.173 120.570 -0.124 0.000 2.163 182 I HA -0.381 3.789 4.170 -0.000 0.000 0.243 182 I C 2.553 178.487 176.117 -0.304 0.000 1.085 182 I CA 1.302 62.412 61.300 -0.317 0.000 1.347 182 I CB -0.722 37.094 38.000 -0.307 0.000 1.044 182 I HN 0.031 nan 8.210 nan 0.000 0.408 183 Q N 0.272 119.953 119.800 -0.198 0.000 2.124 183 Q HA -0.246 4.094 4.340 -0.000 0.000 0.202 183 Q C 2.039 177.924 176.000 -0.192 0.000 0.977 183 Q CA 1.412 57.133 55.803 -0.136 0.000 0.850 183 Q CB -0.396 28.296 28.738 -0.076 0.000 0.901 183 Q HN 0.448 nan 8.270 nan 0.000 0.429 184 E N 0.999 121.024 120.200 -0.291 0.000 2.268 184 E HA -0.103 4.247 4.350 -0.000 0.000 0.195 184 E C 0.133 176.488 176.600 -0.408 0.000 0.995 184 E CA 0.799 57.008 56.400 -0.318 0.000 0.836 184 E CB -0.012 29.482 29.700 -0.344 0.000 0.763 184 E HN 0.270 nan 8.360 nan 0.000 0.491 185 N N -1.010 117.337 118.700 -0.587 0.000 2.389 185 N HA 0.326 5.066 4.740 -0.000 0.000 0.260 185 N C 0.132 175.565 175.510 -0.127 0.000 1.191 185 N CA 0.456 53.197 53.050 -0.515 0.000 0.885 185 N CB 1.392 39.193 38.487 -1.143 0.000 1.162 185 N HN 0.211 nan 8.380 nan 0.000 0.512 186 G N -0.947 107.807 108.800 -0.077 0.000 2.218 186 G HA2 -0.024 3.935 3.960 -0.000 0.000 0.216 186 G HA3 -0.024 3.935 3.960 -0.000 0.000 0.216 186 G C 0.567 175.507 174.900 0.067 0.000 0.994 186 G CA -0.077 45.040 45.100 0.029 0.000 0.637 186 G HN 0.796 nan 8.290 nan 0.000 0.505 187 G N -1.412 107.425 108.800 0.060 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 0.551 175.523 174.900 0.121 0.000 1.372 187 G CA 0.471 45.607 45.100 0.060 0.000 0.862 187 G HN 1.025 nan 8.290 nan 0.000 0.547 188 W N -0.120 121.304 121.300 0.207 0.000 2.525 188 W HA 0.088 4.748 4.660 -0.000 0.000 0.259 188 W C 2.245 178.837 176.519 0.121 0.000 1.253 188 W CA 0.908 58.362 57.345 0.182 0.000 1.262 188 W CB 0.057 29.592 29.460 0.125 0.000 1.122 188 W HN 0.566 nan 8.180 nan 0.000 0.607 189 D N -0.640 119.912 120.400 0.253 0.000 2.144 189 D HA -0.136 4.504 4.640 -0.000 0.000 0.199 189 D C 1.988 178.324 176.300 0.060 0.000 0.984 189 D CA 1.758 55.843 54.000 0.142 0.000 0.834 189 D CB -0.582 40.276 40.800 0.097 0.000 0.955 189 D HN 0.095 nan 8.370 nan 0.000 0.465 190 T N 0.590 115.158 114.554 0.023 0.000 2.821 190 T HA -0.122 4.228 4.350 -0.000 0.000 0.267 190 T C 1.664 176.167 174.700 -0.329 0.000 1.046 190 T CA 0.402 62.447 62.100 -0.091 0.000 1.139 190 T CB -0.343 68.540 68.868 0.026 0.000 0.871 190 T HN 0.101 nan 8.240 nan 0.000 0.454 191 F N 2.153 121.725 119.950 -0.629 0.000 2.069 191 F HA -0.145 4.382 4.527 -0.000 0.000 0.298 191 F C 2.223 177.930 175.800 -0.155 0.000 1.113 191 F CA 0.901 58.493 58.000 -0.681 0.000 1.214 191 F CB -0.732 38.044 39.000 -0.373 0.000 0.978 191 F HN -0.091 nan 8.300 nan 0.000 0.474 192 V N 0.687 120.580 119.914 -0.033 0.000 2.332 192 V HA -0.331 3.788 4.120 -0.000 0.000 0.248 192 V C 2.428 178.439 176.094 -0.138 0.000 1.055 192 V CA 2.291 64.546 62.300 -0.075 0.000 1.038 192 V CB -0.865 30.990 31.823 0.053 0.000 0.651 192 V HN 0.488 nan 8.190 nan 0.000 0.450 193 E N -0.187 119.939 120.200 -0.122 0.000 2.204 193 E HA -0.201 4.149 4.350 -0.000 0.000 0.195 193 E C 2.057 178.553 176.600 -0.173 0.000 0.990 193 E CA 1.208 57.539 56.400 -0.116 0.000 0.821 193 E CB -0.022 29.627 29.700 -0.084 0.000 0.750 193 E HN 0.617 nan 8.360 nan 0.000 0.477 194 L N -1.067 119.994 121.223 -0.269 0.000 2.298 194 L HA 0.011 4.351 4.340 -0.000 0.000 0.209 194 L C 1.375 177.960 176.870 -0.475 0.000 1.084 194 L CA 0.430 55.054 54.840 -0.361 0.000 0.816 194 L CB 0.090 41.881 42.059 -0.446 0.000 0.967 194 L HN 0.136 nan 8.230 nan 0.000 0.460 195 Y N -0.512 119.494 120.300 -0.490 0.000 2.467 195 Y HA 0.319 4.869 4.550 -0.000 0.000 0.259 195 Y C 1.868 177.594 175.900 -0.290 0.000 1.084 195 Y CA -0.341 57.501 58.100 -0.430 0.000 1.275 195 Y CB -0.265 37.759 38.460 -0.728 0.000 1.208 195 Y HN 0.002 nan 8.280 nan 0.000 0.511 196 G N 0.000 108.724 108.800 -0.127 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 45.057 45.100 -0.071 0.000 0.502 196 G HN 0.000 nan 8.290 nan 0.000 0.925