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 1obm_1_A DATA FIRST_RESID 0 DATA SEQUENCE MVLSEGEWQL VLHVWAKVEA DVAGHGQDIF IRLFKSHPET LEKFDRFKHL DATA SEQUENCE KTEAEMKASE DLKKQGVTFL TALGAILKKK GHHEAELKPL AQSHATKHKI DATA SEQUENCE PIKYLEFISE AIIHVLHSRH PGNFGADAQG AMNKALELFR KDIAAKYKEL DATA SEQUENCE GYQG 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.303 176.300 0.004 0.000 1.140 0 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 0 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 1 V N 1.983 121.893 119.914 -0.007 0.000 2.668 1 V HA 0.535 4.655 4.120 -0.001 0.000 0.304 1 V C -0.990 175.084 176.094 -0.034 0.000 1.071 1 V CA -0.582 61.724 62.300 0.010 0.000 0.894 1 V CB 2.106 33.943 31.823 0.023 0.000 1.008 1 V HN 0.733 nan 8.190 nan 0.000 0.425 2 L N 3.676 124.857 121.223 -0.070 0.000 2.375 2 L HA 0.579 4.919 4.340 -0.001 0.000 0.271 2 L C 0.897 177.703 176.870 -0.107 0.000 1.107 2 L CA 0.624 55.300 54.840 -0.274 0.000 0.806 2 L CB 1.777 43.288 42.059 -0.913 0.000 1.146 2 L HN 0.890 nan 8.230 nan 0.000 0.447 3 S N 0.366 115.997 115.700 -0.114 0.000 2.632 3 S HA 0.178 4.647 4.470 -0.001 0.000 0.267 3 S C 0.938 175.589 174.600 0.086 0.000 1.276 3 S CA -0.318 57.886 58.200 0.006 0.000 0.998 3 S CB 0.994 64.184 63.200 -0.016 0.000 0.953 3 S HN 0.630 nan 8.310 nan 0.000 0.547 4 E N 1.637 121.933 120.200 0.160 0.000 2.118 4 E HA -0.035 4.315 4.350 -0.001 0.000 0.195 4 E C 1.965 178.657 176.600 0.153 0.000 0.992 4 E CA 1.866 58.401 56.400 0.224 0.000 0.804 4 E CB -1.131 28.657 29.700 0.145 0.000 0.741 4 E HN 0.853 nan 8.360 nan 0.000 0.458 5 G N 0.175 109.016 108.800 0.067 0.000 2.422 5 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.218 5 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.218 5 G C 1.418 176.324 174.900 0.010 0.000 1.146 5 G CA 0.833 45.953 45.100 0.034 0.000 0.769 5 G HN 0.372 nan 8.290 nan 0.000 0.547 6 E N -0.391 119.775 120.200 -0.057 0.000 2.072 6 E HA -0.123 4.226 4.350 -0.001 0.000 0.191 6 E C 2.202 178.722 176.600 -0.133 0.000 0.985 6 E CA 0.737 57.046 56.400 -0.152 0.000 0.801 6 E CB -0.212 29.316 29.700 -0.287 0.000 0.750 6 E HN 0.704 nan 8.360 nan 0.000 0.452 7 W N 1.615 122.926 121.300 0.018 0.000 2.363 7 W HA -0.183 4.476 4.660 -0.001 0.000 0.296 7 W C 2.450 178.991 176.519 0.038 0.000 1.212 7 W CA 0.740 58.097 57.345 0.021 0.000 1.260 7 W CB -0.042 29.427 29.460 0.014 0.000 1.131 7 W HN 0.126 nan 8.180 nan 0.000 0.530 8 Q N 0.122 120.072 119.800 0.250 0.000 2.084 8 Q HA -0.209 4.130 4.340 -0.001 0.000 0.202 8 Q C 2.194 178.297 176.000 0.171 0.000 0.978 8 Q CA 1.503 57.413 55.803 0.178 0.000 0.844 8 Q CB -0.591 28.212 28.738 0.108 0.000 0.898 8 Q HN 0.408 nan 8.270 nan 0.000 0.426 9 L N -0.304 120.993 121.223 0.123 0.000 2.056 9 L HA -0.179 4.160 4.340 -0.001 0.000 0.207 9 L C 2.314 179.305 176.870 0.201 0.000 1.078 9 L CA 0.717 55.633 54.840 0.127 0.000 0.749 9 L CB -0.349 41.737 42.059 0.045 0.000 0.901 9 L HN 0.105 nan 8.230 nan 0.000 0.433 10 V N 0.095 120.121 119.914 0.186 0.000 2.307 10 V HA -0.272 3.847 4.120 -0.001 0.000 0.245 10 V C 2.284 178.546 176.094 0.279 0.000 1.045 10 V CA 1.620 64.058 62.300 0.230 0.000 1.024 10 V CB -0.335 31.609 31.823 0.201 0.000 0.651 10 V HN 0.350 nan 8.190 nan 0.000 0.449 11 L N -0.635 120.751 121.223 0.272 0.000 2.291 11 L HA -0.140 4.200 4.340 -0.001 0.000 0.214 11 L C 2.481 179.493 176.870 0.237 0.000 1.120 11 L CA 1.346 56.335 54.840 0.248 0.000 0.799 11 L CB -0.732 41.440 42.059 0.188 0.000 0.925 11 L HN 0.462 nan 8.230 nan 0.000 0.446 12 H N -0.373 118.781 119.070 0.139 0.000 2.333 12 H HA -0.141 4.414 4.556 -0.001 0.000 0.302 12 H C 2.130 177.494 175.328 0.060 0.000 1.075 12 H CA 1.873 57.974 56.048 0.089 0.000 1.348 12 H CB -0.010 29.798 29.762 0.077 0.000 1.393 12 H HN 0.029 nan 8.280 nan 0.000 0.509 13 V N 0.403 120.350 119.914 0.054 0.000 2.548 13 V HA -0.146 3.973 4.120 -0.001 0.000 0.249 13 V C 2.076 178.060 176.094 -0.182 0.000 1.055 13 V CA 1.576 63.814 62.300 -0.104 0.000 1.065 13 V CB -0.589 31.310 31.823 0.126 0.000 0.681 13 V HN 0.688 nan 8.190 nan 0.000 0.462 14 W N 0.463 121.665 121.300 -0.163 0.000 2.374 14 W HA -0.167 4.493 4.660 -0.001 0.000 0.288 14 W C 2.273 178.657 176.519 -0.226 0.000 1.218 14 W CA 1.570 58.803 57.345 -0.187 0.000 1.245 14 W CB -0.235 29.171 29.460 -0.091 0.000 1.126 14 W HN 0.425 nan 8.180 nan 0.000 0.545 15 A N 0.731 123.493 122.820 -0.096 0.000 1.972 15 A HA -0.216 4.104 4.320 -0.001 0.000 0.219 15 A C 1.955 179.365 177.584 -0.291 0.000 1.169 15 A CA 1.580 53.524 52.037 -0.154 0.000 0.635 15 A CB -0.503 18.440 19.000 -0.095 0.000 0.810 15 A HN 0.070 nan 8.150 nan 0.000 0.446 16 K N -0.347 119.806 120.400 -0.412 0.000 2.076 16 K HA 0.033 4.353 4.320 -0.001 0.000 0.204 16 K C 1.957 178.244 176.600 -0.522 0.000 1.051 16 K CA 1.135 57.160 56.287 -0.437 0.000 0.949 16 K CB -1.166 30.967 32.500 -0.611 0.000 0.726 16 K HN 0.317 nan 8.250 nan 0.000 0.443 17 V N 2.230 121.638 119.914 -0.844 0.000 2.332 17 V HA -0.223 3.897 4.120 -0.001 0.000 0.248 17 V C 1.967 177.518 176.094 -0.904 0.000 1.055 17 V CA 1.750 63.307 62.300 -1.238 0.000 1.038 17 V CB -0.489 30.383 31.823 -1.586 0.000 0.651 17 V HN 0.392 nan 8.190 nan 0.000 0.450 18 E N -0.050 119.726 120.200 -0.708 0.000 2.409 18 E HA -0.099 4.251 4.350 -0.001 0.000 0.198 18 E C 2.130 178.589 176.600 -0.236 0.000 1.024 18 E CA 0.809 56.960 56.400 -0.415 0.000 0.861 18 E CB -0.200 29.332 29.700 -0.279 0.000 0.788 18 E HN 0.638 nan 8.360 nan 0.000 0.521 19 A N 1.283 123.979 122.820 -0.208 0.000 2.119 19 A HA -0.114 4.205 4.320 -0.001 0.000 0.217 19 A C 0.940 178.492 177.584 -0.054 0.000 1.153 19 A CA 0.944 52.921 52.037 -0.100 0.000 0.692 19 A CB 0.290 19.252 19.000 -0.063 0.000 0.799 19 A HN 0.099 nan 8.150 nan 0.000 0.458 20 D N -1.306 119.070 120.400 -0.039 0.000 2.714 20 D HA 0.320 4.960 4.640 -0.001 0.000 0.264 20 D C 0.658 176.991 176.300 0.055 0.000 1.231 20 D CA -0.261 53.761 54.000 0.037 0.000 0.802 20 D CB 0.373 41.229 40.800 0.093 0.000 1.319 20 D HN -0.130 nan 8.370 nan 0.000 0.528 21 V N 1.706 121.584 119.914 -0.060 0.000 2.295 21 V HA -0.173 3.946 4.120 -0.001 0.000 0.246 21 V C 2.570 178.633 176.094 -0.050 0.000 1.049 21 V CA 2.251 64.492 62.300 -0.098 0.000 1.024 21 V CB -0.686 31.071 31.823 -0.110 0.000 0.648 21 V HN 0.574 nan 8.190 nan 0.000 0.447 22 A N 0.452 123.247 122.820 -0.040 0.000 1.902 22 A HA -0.079 4.240 4.320 -0.001 0.000 0.217 22 A C 2.409 179.961 177.584 -0.054 0.000 1.181 22 A CA 1.947 53.955 52.037 -0.048 0.000 0.623 22 A CB -1.200 17.776 19.000 -0.040 0.000 0.818 22 A HN 0.532 nan 8.150 nan 0.000 0.443 23 G N -1.330 107.442 108.800 -0.046 0.000 2.402 23 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.216 23 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.216 23 G C 1.392 176.210 174.900 -0.137 0.000 1.162 23 G CA 1.263 46.304 45.100 -0.099 0.000 0.777 23 G HN 0.684 nan 8.290 nan 0.000 0.539 24 H N 0.106 119.102 119.070 -0.123 0.000 2.389 24 H HA 0.061 4.616 4.556 -0.001 0.000 0.299 24 H C 2.822 178.085 175.328 -0.109 0.000 1.081 24 H CA 1.257 57.230 56.048 -0.124 0.000 1.345 24 H CB -0.277 29.373 29.762 -0.186 0.000 1.393 24 H HN 0.349 nan 8.280 nan 0.000 0.520 25 G N 0.173 108.961 108.800 -0.021 0.000 2.440 25 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.218 25 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.218 25 G C 1.465 176.244 174.900 -0.202 0.000 1.154 25 G CA 0.778 45.806 45.100 -0.120 0.000 0.767 25 G HN 0.406 nan 8.290 nan 0.000 0.552 26 Q N 0.040 119.758 119.800 -0.136 0.000 2.050 26 Q HA -0.100 4.239 4.340 -0.001 0.000 0.202 26 Q C 2.337 178.297 176.000 -0.066 0.000 0.980 26 Q CA 1.389 57.131 55.803 -0.102 0.000 0.840 26 Q CB -0.141 28.546 28.738 -0.086 0.000 0.898 26 Q HN 0.322 nan 8.270 nan 0.000 0.424 27 D N 0.665 121.021 120.400 -0.074 0.000 2.116 27 D HA -0.164 4.476 4.640 -0.001 0.000 0.193 27 D C 1.850 178.141 176.300 -0.014 0.000 0.998 27 D CA 1.100 55.067 54.000 -0.056 0.000 0.836 27 D CB -0.218 40.526 40.800 -0.094 0.000 0.951 27 D HN 0.239 nan 8.370 nan 0.000 0.449 28 I N 0.102 120.684 120.570 0.020 0.000 2.179 28 I HA -0.261 3.909 4.170 -0.001 0.000 0.242 28 I C 2.207 178.342 176.117 0.030 0.000 1.088 28 I CA 0.680 62.026 61.300 0.077 0.000 1.357 28 I CB -0.167 37.956 38.000 0.205 0.000 1.051 28 I HN -0.092 nan 8.210 nan 0.000 0.409 29 F N 0.959 120.740 119.950 -0.281 0.000 2.134 29 F HA -0.167 4.360 4.527 -0.001 0.000 0.299 29 F C 2.446 177.781 175.800 -0.775 0.000 1.097 29 F CA 1.235 58.823 58.000 -0.687 0.000 1.264 29 F CB -0.878 37.797 39.000 -0.542 0.000 1.001 29 F HN -0.009 nan 8.300 nan 0.000 0.479 30 I N -0.455 120.035 120.570 -0.134 0.000 2.226 30 I HA -0.298 3.871 4.170 -0.001 0.000 0.245 30 I C 2.646 178.704 176.117 -0.099 0.000 1.100 30 I CA 1.094 62.361 61.300 -0.054 0.000 1.374 30 I CB -0.330 37.666 38.000 -0.007 0.000 1.057 30 I HN -0.025 nan 8.210 nan 0.000 0.413 31 R N 1.633 122.063 120.500 -0.117 0.000 2.081 31 R HA -0.197 4.142 4.340 -0.001 0.000 0.235 31 R C 2.098 178.310 176.300 -0.146 0.000 1.131 31 R CA 1.797 57.813 56.100 -0.140 0.000 0.960 31 R CB -1.172 29.058 30.300 -0.116 0.000 0.856 31 R HN 0.299 nan 8.270 nan 0.000 0.436 32 L N -0.142 120.968 121.223 -0.188 0.000 2.017 32 L HA -0.048 4.291 4.340 -0.001 0.000 0.208 32 L C 1.936 178.761 176.870 -0.075 0.000 1.073 32 L CA 1.816 56.560 54.840 -0.160 0.000 0.745 32 L CB -0.726 41.141 42.059 -0.319 0.000 0.894 32 L HN 0.123 nan 8.230 nan 0.000 0.432 33 F N 0.211 120.126 119.950 -0.060 0.000 2.234 33 F HA -0.090 4.436 4.527 -0.002 0.000 0.299 33 F C 2.371 178.114 175.800 -0.095 0.000 1.087 33 F CA 0.978 58.931 58.000 -0.079 0.000 1.340 33 F CB -1.026 37.925 39.000 -0.082 0.000 1.031 33 F HN 0.125 nan 8.300 nan 0.000 0.500 34 K N -0.351 120.084 120.400 0.058 0.000 2.103 34 K HA -0.031 4.289 4.320 -0.001 0.000 0.204 34 K C 2.158 178.678 176.600 -0.133 0.000 1.052 34 K CA 1.379 57.645 56.287 -0.035 0.000 0.945 34 K CB -0.348 32.114 32.500 -0.063 0.000 0.722 34 K HN 0.116 nan 8.250 nan 0.000 0.443 35 S N -0.019 115.550 115.700 -0.218 0.000 2.395 35 S HA -0.033 4.436 4.470 -0.001 0.000 0.225 35 S C 0.513 174.659 174.600 -0.757 0.000 1.027 35 S CA 0.684 58.598 58.200 -0.477 0.000 0.965 35 S CB 0.012 62.889 63.200 -0.537 0.000 0.812 35 S HN 0.321 nan 8.310 nan 0.000 0.482 36 H N -0.353 118.589 119.070 -0.213 0.000 2.488 36 H HA 0.251 4.806 4.556 -0.001 0.000 0.237 36 H C -2.427 172.834 175.328 -0.111 0.000 1.395 36 H CA -1.599 54.280 56.048 -0.283 0.000 1.491 36 H CB 0.829 30.233 29.762 -0.596 0.000 1.567 36 H HN 0.129 nan 8.280 nan 0.000 0.508 37 P HA -0.237 nan 4.420 nan 0.000 0.218 37 P C 1.803 179.115 177.300 0.020 0.000 1.146 37 P CA 1.323 64.435 63.100 0.020 0.000 0.820 37 P CB 0.407 32.100 31.700 -0.012 0.000 0.778 38 E N -0.289 119.931 120.200 0.032 0.000 2.204 38 E HA -0.182 4.167 4.350 -0.001 0.000 0.195 38 E C 1.507 178.118 176.600 0.018 0.000 0.990 38 E CA 2.078 58.512 56.400 0.058 0.000 0.821 38 E CB -1.677 28.109 29.700 0.144 0.000 0.750 38 E HN 0.329 nan 8.360 nan 0.000 0.477 39 T N -0.194 114.313 114.554 -0.078 0.000 2.915 39 T HA -0.111 4.238 4.350 -0.001 0.000 0.269 39 T C 1.974 176.767 174.700 0.155 0.000 1.071 39 T CA 0.967 63.019 62.100 -0.081 0.000 1.132 39 T CB -0.374 68.467 68.868 -0.046 0.000 0.878 39 T HN 0.134 nan 8.240 nan 0.000 0.479 40 L N 1.467 122.690 121.223 -0.000 0.000 2.191 40 L HA 0.096 4.435 4.340 -0.001 0.000 0.212 40 L C 2.334 179.136 176.870 -0.114 0.000 1.103 40 L CA 1.572 56.208 54.840 -0.340 0.000 0.769 40 L CB -0.747 40.942 42.059 -0.617 0.000 0.908 40 L HN 0.287 nan 8.230 nan 0.000 0.438 41 E N -0.752 119.425 120.200 -0.038 0.000 2.265 41 E HA -0.192 4.158 4.350 -0.001 0.000 0.196 41 E C 1.681 178.256 176.600 -0.041 0.000 0.996 41 E CA 0.623 57.009 56.400 -0.022 0.000 0.832 41 E CB 0.031 29.744 29.700 0.020 0.000 0.756 41 E HN 0.364 nan 8.360 nan 0.000 0.491 42 K N 0.027 120.402 120.400 -0.043 0.000 2.365 42 K HA -0.027 4.292 4.320 -0.001 0.000 0.199 42 K C 0.018 176.336 176.600 -0.470 0.000 1.045 42 K CA 0.519 56.679 56.287 -0.211 0.000 0.962 42 K CB 0.048 32.415 32.500 -0.221 0.000 0.759 42 K HN 0.091 nan 8.250 nan 0.000 0.469 43 F N 1.951 121.707 119.950 -0.322 0.000 2.351 43 F HA 0.121 4.648 4.527 -0.001 0.000 0.362 43 F C 1.041 176.538 175.800 -0.505 0.000 1.131 43 F CA -0.627 57.037 58.000 -0.558 0.000 1.187 43 F CB 0.758 39.112 39.000 -1.076 0.000 1.434 43 F HN -0.131 nan 8.300 nan 0.000 0.553 44 D N 1.285 121.560 120.400 -0.209 0.000 2.190 44 D HA -0.171 4.469 4.640 -0.001 0.000 0.200 44 D C 2.212 178.463 176.300 -0.082 0.000 0.992 44 D CA 1.284 55.213 54.000 -0.117 0.000 0.854 44 D CB 0.022 40.775 40.800 -0.079 0.000 0.936 44 D HN 0.473 nan 8.370 nan 0.000 0.462 45 R N -0.461 119.961 120.500 -0.131 0.000 2.096 45 R HA -0.116 4.223 4.340 -0.001 0.000 0.235 45 R C 1.000 177.422 176.300 0.204 0.000 1.127 45 R CA 1.136 57.250 56.100 0.024 0.000 0.968 45 R CB -0.023 30.346 30.300 0.113 0.000 0.861 45 R HN 0.324 nan 8.270 nan 0.000 0.440 46 F N -1.383 118.668 119.950 0.168 0.000 2.811 46 F HA 0.348 4.875 4.527 -0.001 0.000 0.342 46 F C 0.586 176.312 175.800 -0.124 0.000 1.203 46 F CA -1.148 56.893 58.000 0.068 0.000 1.173 46 F CB -0.058 38.914 39.000 -0.047 0.000 1.094 46 F HN -0.266 nan 8.300 nan 0.000 0.510 47 K N 0.523 120.930 120.400 0.012 0.000 2.515 47 K HA -0.146 4.174 4.320 -0.001 0.000 0.196 47 K C 1.461 178.052 176.600 -0.015 0.000 1.038 47 K CA 1.882 58.134 56.287 -0.059 0.000 0.967 47 K CB -1.050 31.416 32.500 -0.057 0.000 0.780 47 K HN 0.618 nan 8.250 nan 0.000 0.483 48 H N 0.367 119.436 119.070 -0.001 0.000 2.548 48 H HA 0.136 4.691 4.556 -0.001 0.000 0.268 48 H C 0.139 175.469 175.328 0.004 0.000 0.975 48 H CA -0.245 55.803 56.048 0.001 0.000 1.195 48 H CB -0.580 29.190 29.762 0.013 0.000 1.397 48 H HN 0.125 nan 8.280 nan 0.000 0.572 49 L N 1.870 122.784 121.223 -0.515 0.000 2.540 49 L HA -0.018 4.321 4.340 -0.001 0.000 0.276 49 L C 1.136 177.915 176.870 -0.151 0.000 1.212 49 L CA 0.366 55.012 54.840 -0.323 0.000 0.893 49 L CB 0.669 42.560 42.059 -0.279 0.000 1.138 49 L HN 0.162 nan 8.230 nan 0.000 0.491 50 K N 0.648 120.994 120.400 -0.090 0.000 2.365 50 K HA 0.100 4.419 4.320 -0.001 0.000 0.195 50 K C 0.551 177.126 176.600 -0.042 0.000 1.079 50 K CA 0.412 56.668 56.287 -0.051 0.000 0.979 50 K CB 0.615 33.100 32.500 -0.024 0.000 0.929 50 K HN 0.816 nan 8.250 nan 0.000 0.523 51 T N -2.492 112.036 114.554 -0.042 0.000 2.907 51 T HA 0.214 4.564 4.350 -0.001 0.000 0.290 51 T C 0.780 175.464 174.700 -0.028 0.000 1.066 51 T CA -0.896 61.186 62.100 -0.030 0.000 1.012 51 T CB 2.256 71.110 68.868 -0.024 0.000 1.184 51 T HN 0.063 nan 8.240 nan 0.000 0.522 52 E N 0.301 120.489 120.200 -0.020 0.000 2.110 52 E HA -0.096 4.254 4.350 -0.001 0.000 0.193 52 E C 2.193 178.779 176.600 -0.024 0.000 0.988 52 E CA 1.207 57.598 56.400 -0.015 0.000 0.804 52 E CB -0.492 29.198 29.700 -0.016 0.000 0.745 52 E HN 0.752 nan 8.360 nan 0.000 0.458 53 A N 1.235 124.040 122.820 -0.025 0.000 1.877 53 A HA -0.237 4.083 4.320 -0.001 0.000 0.216 53 A C 1.943 179.508 177.584 -0.032 0.000 1.186 53 A CA 1.724 53.745 52.037 -0.026 0.000 0.620 53 A CB -0.528 18.459 19.000 -0.021 0.000 0.822 53 A HN 0.342 nan 8.150 nan 0.000 0.443 54 E N -0.764 119.414 120.200 -0.036 0.000 2.110 54 E HA -0.178 4.171 4.350 -0.001 0.000 0.193 54 E C 2.091 178.649 176.600 -0.069 0.000 0.988 54 E CA 1.394 57.765 56.400 -0.047 0.000 0.804 54 E CB -0.269 29.397 29.700 -0.057 0.000 0.745 54 E HN 0.669 nan 8.360 nan 0.000 0.458 55 M N 0.513 120.072 119.600 -0.067 0.000 2.117 55 M HA -0.176 4.303 4.480 -0.001 0.000 0.262 55 M C 2.148 178.405 176.300 -0.073 0.000 1.065 55 M CA 1.472 56.726 55.300 -0.075 0.000 1.114 55 M CB -0.098 32.496 32.600 -0.010 0.000 1.361 55 M HN -0.080 nan 8.290 nan 0.000 0.408 56 K N 0.037 120.406 120.400 -0.051 0.000 2.148 56 K HA -0.052 4.267 4.320 -0.001 0.000 0.204 56 K C 1.795 178.363 176.600 -0.053 0.000 1.050 56 K CA 1.289 57.545 56.287 -0.050 0.000 0.942 56 K CB -0.112 32.363 32.500 -0.041 0.000 0.724 56 K HN 0.292 nan 8.250 nan 0.000 0.446 57 A N 0.648 123.438 122.820 -0.049 0.000 2.218 57 A HA 0.021 4.340 4.320 -0.001 0.000 0.209 57 A C 0.934 178.492 177.584 -0.044 0.000 1.168 57 A CA 0.050 52.063 52.037 -0.039 0.000 0.804 57 A CB 0.129 19.114 19.000 -0.026 0.000 0.834 57 A HN 0.136 nan 8.150 nan 0.000 0.482 58 S N -0.052 115.603 115.700 -0.074 0.000 2.481 58 S HA 0.211 4.680 4.470 -0.001 0.000 0.276 58 S C 0.914 175.465 174.600 -0.082 0.000 1.247 58 S CA -0.248 57.899 58.200 -0.087 0.000 1.053 58 S CB 0.723 63.815 63.200 -0.179 0.000 0.925 58 S HN 0.396 nan 8.310 nan 0.000 0.491 59 E N 3.530 123.712 120.200 -0.031 0.000 2.107 59 E HA -0.060 4.289 4.350 -0.001 0.000 0.191 59 E C 1.183 177.781 176.600 -0.004 0.000 0.982 59 E CA 1.348 57.740 56.400 -0.013 0.000 0.809 59 E CB -0.002 29.706 29.700 0.014 0.000 0.756 59 E HN 0.724 nan 8.360 nan 0.000 0.459 60 D N -0.116 120.294 120.400 0.015 0.000 2.117 60 D HA -0.142 4.498 4.640 -0.001 0.000 0.198 60 D C 2.042 178.329 176.300 -0.021 0.000 0.982 60 D CA 0.586 54.640 54.000 0.091 0.000 0.828 60 D CB -0.207 40.744 40.800 0.252 0.000 0.967 60 D HN 0.209 nan 8.370 nan 0.000 0.464 61 L N 0.806 121.795 121.223 -0.389 0.000 2.046 61 L HA -0.188 4.152 4.340 -0.001 0.000 0.208 61 L C 2.306 179.085 176.870 -0.152 0.000 1.077 61 L CA 1.490 55.949 54.840 -0.635 0.000 0.747 61 L CB -0.079 41.528 42.059 -0.753 0.000 0.896 61 L HN -0.110 nan 8.230 nan 0.000 0.432 62 K N -0.014 120.316 120.400 -0.118 0.000 2.057 62 K HA -0.225 4.094 4.320 -0.001 0.000 0.207 62 K C 2.106 178.690 176.600 -0.026 0.000 1.049 62 K CA 1.666 57.910 56.287 -0.073 0.000 0.931 62 K CB -0.018 32.447 32.500 -0.058 0.000 0.714 62 K HN 0.257 nan 8.250 nan 0.000 0.440 63 K N 0.058 120.472 120.400 0.023 0.000 2.057 63 K HA -0.220 4.099 4.320 -0.001 0.000 0.207 63 K C 2.318 178.992 176.600 0.122 0.000 1.049 63 K CA 1.635 57.964 56.287 0.071 0.000 0.931 63 K CB -0.131 32.428 32.500 0.099 0.000 0.714 63 K HN 0.127 nan 8.250 nan 0.000 0.440 64 Q N 0.719 120.643 119.800 0.208 0.000 2.124 64 Q HA -0.090 4.249 4.340 -0.001 0.000 0.202 64 Q C 1.935 178.052 176.000 0.194 0.000 0.977 64 Q CA 1.959 57.977 55.803 0.357 0.000 0.850 64 Q CB -0.654 28.491 28.738 0.679 0.000 0.901 64 Q HN 0.344 nan 8.270 nan 0.000 0.429 65 G N -0.428 108.296 108.800 -0.126 0.000 2.418 65 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.217 65 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.217 65 G C 1.449 176.282 174.900 -0.112 0.000 1.158 65 G CA 1.041 45.864 45.100 -0.462 0.000 0.771 65 G HN 0.308 nan 8.290 nan 0.000 0.545 66 V N 0.879 120.765 119.914 -0.046 0.000 2.307 66 V HA -0.170 3.949 4.120 -0.001 0.000 0.245 66 V C 3.167 179.273 176.094 0.021 0.000 1.045 66 V CA 2.342 64.628 62.300 -0.023 0.000 1.024 66 V CB -0.895 30.924 31.823 -0.007 0.000 0.651 66 V HN 0.387 nan 8.190 nan 0.000 0.449 67 T N 0.634 115.245 114.554 0.094 0.000 2.684 67 T HA -0.233 4.117 4.350 -0.001 0.000 0.267 67 T C 1.679 176.482 174.700 0.172 0.000 1.036 67 T CA 2.221 64.407 62.100 0.143 0.000 1.148 67 T CB -0.436 68.557 68.868 0.208 0.000 0.863 67 T HN 0.523 nan 8.240 nan 0.000 0.436 68 F N 1.787 121.798 119.950 0.101 0.000 2.069 68 F HA -0.026 4.501 4.527 -0.001 0.000 0.298 68 F C 1.933 177.780 175.800 0.078 0.000 1.113 68 F CA 1.146 59.221 58.000 0.126 0.000 1.214 68 F CB -0.752 38.337 39.000 0.150 0.000 0.978 68 F HN 0.055 nan 8.300 nan 0.000 0.474 69 L N -0.200 120.668 121.223 -0.592 0.000 2.093 69 L HA -0.192 4.148 4.340 -0.001 0.000 0.208 69 L C 2.377 179.147 176.870 -0.167 0.000 1.085 69 L CA 1.768 56.275 54.840 -0.555 0.000 0.755 69 L CB -1.025 40.847 42.059 -0.312 0.000 0.904 69 L HN 0.230 nan 8.230 nan 0.000 0.435 70 T N -0.148 114.354 114.554 -0.085 0.000 2.746 70 T HA -0.159 4.190 4.350 -0.001 0.000 0.267 70 T C 1.974 176.659 174.700 -0.025 0.000 1.039 70 T CA 1.290 63.385 62.100 -0.009 0.000 1.142 70 T CB -0.181 68.692 68.868 0.008 0.000 0.866 70 T HN 0.446 nan 8.240 nan 0.000 0.444 71 A N 1.281 124.078 122.820 -0.038 0.000 1.902 71 A HA 0.003 4.323 4.320 -0.001 0.000 0.217 71 A C 2.239 179.749 177.584 -0.123 0.000 1.181 71 A CA 1.255 53.274 52.037 -0.029 0.000 0.623 71 A CB -0.782 18.246 19.000 0.046 0.000 0.818 71 A HN 0.406 nan 8.150 nan 0.000 0.443 72 L N 0.188 121.268 121.223 -0.238 0.000 2.056 72 L HA 0.010 4.349 4.340 -0.001 0.000 0.207 72 L C 2.366 178.973 176.870 -0.439 0.000 1.078 72 L CA 2.311 56.919 54.840 -0.387 0.000 0.749 72 L CB -1.127 40.630 42.059 -0.503 0.000 0.901 72 L HN 0.290 nan 8.230 nan 0.000 0.433 73 G N -0.937 107.702 108.800 -0.269 0.000 2.440 73 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.218 73 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.218 73 G C 1.593 176.347 174.900 -0.243 0.000 1.154 73 G CA 0.846 45.774 45.100 -0.287 0.000 0.767 73 G HN 0.643 nan 8.290 nan 0.000 0.552 74 A N 0.447 123.189 122.820 -0.129 0.000 1.930 74 A HA 0.112 4.431 4.320 -0.001 0.000 0.217 74 A C 2.391 179.911 177.584 -0.108 0.000 1.175 74 A CA 1.153 53.138 52.037 -0.087 0.000 0.627 74 A CB -0.280 18.699 19.000 -0.036 0.000 0.815 74 A HN 0.387 nan 8.150 nan 0.000 0.443 75 I N -0.399 120.090 120.570 -0.136 0.000 2.202 75 I HA -0.232 3.938 4.170 -0.001 0.000 0.242 75 I C 2.339 178.389 176.117 -0.112 0.000 1.091 75 I CA 1.039 62.289 61.300 -0.083 0.000 1.368 75 I CB -0.283 37.644 38.000 -0.121 0.000 1.058 75 I HN 0.277 nan 8.210 nan 0.000 0.410 76 L N 0.409 121.480 121.223 -0.254 0.000 2.079 76 L HA -0.230 4.110 4.340 -0.001 0.000 0.210 76 L C 2.363 179.057 176.870 -0.293 0.000 1.081 76 L CA 1.505 56.200 54.840 -0.241 0.000 0.752 76 L CB -0.562 41.201 42.059 -0.493 0.000 0.896 76 L HN 0.192 nan 8.230 nan 0.000 0.433 77 K N -0.339 119.900 120.400 -0.267 0.000 2.362 77 K HA -0.106 4.213 4.320 -0.001 0.000 0.200 77 K C 1.829 178.279 176.600 -0.249 0.000 1.046 77 K CA 0.562 56.718 56.287 -0.217 0.000 0.952 77 K CB 0.102 32.523 32.500 -0.131 0.000 0.753 77 K HN 0.081 nan 8.250 nan 0.000 0.466 78 K N 0.888 121.144 120.400 -0.241 0.000 2.366 78 K HA -0.012 4.307 4.320 -0.001 0.000 0.198 78 K C 0.089 176.458 176.600 -0.384 0.000 1.044 78 K CA 0.504 56.667 56.287 -0.208 0.000 0.973 78 K CB 0.048 32.501 32.500 -0.078 0.000 0.767 78 K HN 0.073 nan 8.250 nan 0.000 0.475 79 K N -0.295 119.601 120.400 -0.840 0.000 3.148 79 K HA -0.248 4.072 4.320 -0.001 0.000 0.267 79 K C 0.652 176.666 176.600 -0.977 0.000 0.996 79 K CA 0.281 55.501 56.287 -1.777 0.000 0.737 79 K CB -1.851 29.809 32.500 -1.399 0.000 1.308 79 K HN 0.488 nan 8.250 nan 0.000 0.470 80 G N -0.574 107.894 108.800 -0.554 0.000 2.234 80 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.235 80 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.235 80 G C -0.109 174.302 174.900 -0.814 0.000 0.997 80 G CA 0.315 45.151 45.100 -0.439 0.000 0.623 80 G HN 0.560 nan 8.290 nan 0.000 0.514 81 H N 1.236 120.065 119.070 -0.402 0.000 2.640 81 H HA 0.442 4.997 4.556 -0.000 0.000 0.220 81 H C 1.311 176.523 175.328 -0.193 0.000 1.852 81 H CA 0.363 56.247 56.048 -0.274 0.000 1.275 81 H CB -0.448 29.206 29.762 -0.181 0.000 1.675 81 H HN 0.760 nan 8.280 nan 0.000 0.523 82 H N -0.014 119.070 119.070 0.024 0.000 2.528 82 H HA 0.066 4.621 4.556 -0.001 0.000 0.282 82 H C 0.950 176.302 175.328 0.040 0.000 1.097 82 H CA -0.134 55.931 56.048 0.029 0.000 1.121 82 H CB 0.608 30.393 29.762 0.038 0.000 1.590 82 H HN 0.480 nan 8.280 nan 0.000 0.553 83 E N 1.996 122.317 120.200 0.201 0.000 2.049 83 E HA -0.242 4.107 4.350 -0.001 0.000 0.198 83 E C 1.994 178.665 176.600 0.117 0.000 1.007 83 E CA 1.482 57.977 56.400 0.159 0.000 0.809 83 E CB -0.541 29.210 29.700 0.085 0.000 0.749 83 E HN 0.475 nan 8.360 nan 0.000 0.450 84 A N 1.345 124.220 122.820 0.093 0.000 1.933 84 A HA -0.181 4.139 4.320 -0.001 0.000 0.218 84 A C 2.029 179.658 177.584 0.076 0.000 1.175 84 A CA 1.749 53.828 52.037 0.070 0.000 0.628 84 A CB -0.427 18.605 19.000 0.052 0.000 0.814 84 A HN 0.248 nan 8.150 nan 0.000 0.444 85 E N -0.566 119.689 120.200 0.092 0.000 2.152 85 E HA -0.052 4.297 4.350 -0.001 0.000 0.192 85 E C 1.698 178.349 176.600 0.085 0.000 0.983 85 E CA 0.521 56.971 56.400 0.084 0.000 0.818 85 E CB -0.242 29.508 29.700 0.083 0.000 0.758 85 E HN 0.441 nan 8.360 nan 0.000 0.467 86 L N 0.681 121.957 121.223 0.088 0.000 2.217 86 L HA -0.094 4.245 4.340 -0.001 0.000 0.211 86 L C 1.756 178.660 176.870 0.057 0.000 1.107 86 L CA 1.498 56.370 54.840 0.053 0.000 0.783 86 L CB -0.183 41.883 42.059 0.011 0.000 0.919 86 L HN -0.033 nan 8.230 nan 0.000 0.442 87 K N -0.190 120.250 120.400 0.065 0.000 1.991 87 K HA -0.154 4.165 4.320 -0.001 0.000 0.212 87 K C -0.493 176.149 176.600 0.070 0.000 1.049 87 K CA 2.047 58.372 56.287 0.063 0.000 0.932 87 K CB -1.272 31.261 32.500 0.055 0.000 0.717 87 K HN 0.307 nan 8.250 nan 0.000 0.441 88 P HA -0.149 nan 4.420 nan 0.000 0.221 88 P C 1.345 178.717 177.300 0.119 0.000 1.150 88 P CA 0.999 64.149 63.100 0.083 0.000 0.800 88 P CB 0.141 31.889 31.700 0.081 0.000 0.787 89 L N 0.278 121.573 121.223 0.119 0.000 2.072 89 L HA 0.015 4.355 4.340 -0.001 0.000 0.205 89 L C 2.532 179.499 176.870 0.162 0.000 1.079 89 L CA 1.916 56.833 54.840 0.128 0.000 0.752 89 L CB -1.395 40.709 42.059 0.075 0.000 0.906 89 L HN -0.106 nan 8.230 nan 0.000 0.436 90 A N -1.032 121.873 122.820 0.141 0.000 1.898 90 A HA -0.270 4.049 4.320 -0.001 0.000 0.216 90 A C 2.318 180.018 177.584 0.194 0.000 1.181 90 A CA 1.780 53.956 52.037 0.232 0.000 0.620 90 A CB -0.736 18.367 19.000 0.171 0.000 0.819 90 A HN 0.642 nan 8.150 nan 0.000 0.442 91 Q N 0.335 120.197 119.800 0.104 0.000 2.050 91 Q HA -0.194 4.145 4.340 -0.001 0.000 0.202 91 Q C 2.319 178.297 176.000 -0.036 0.000 0.980 91 Q CA 2.534 58.348 55.803 0.019 0.000 0.840 91 Q CB -0.209 28.536 28.738 0.013 0.000 0.898 91 Q HN 0.787 nan 8.270 nan 0.000 0.424 92 S N -0.684 115.039 115.700 0.040 0.000 2.368 92 S HA -0.171 4.298 4.470 -0.001 0.000 0.224 92 S C 1.577 176.056 174.600 -0.200 0.000 1.029 92 S CA 1.280 59.419 58.200 -0.103 0.000 0.988 92 S CB -0.588 62.631 63.200 0.031 0.000 0.838 92 S HN 0.518 nan 8.310 nan 0.000 0.462 93 H N 1.794 120.866 119.070 0.003 0.000 2.462 93 H HA 0.425 4.981 4.556 -0.001 0.000 0.292 93 H C 2.342 177.496 175.328 -0.290 0.000 1.049 93 H CA 0.889 56.978 56.048 0.070 0.000 1.334 93 H CB -0.563 29.377 29.762 0.297 0.000 1.404 93 H HN 0.596 nan 8.280 nan 0.000 0.544 94 A N -0.357 122.206 122.820 -0.429 0.000 1.878 94 A HA -0.057 4.262 4.320 -0.001 0.000 0.213 94 A C 2.248 179.257 177.584 -0.957 0.000 1.192 94 A CA 1.620 52.942 52.037 -1.192 0.000 0.619 94 A CB -0.448 17.881 19.000 -1.117 0.000 0.837 94 A HN 0.391 nan 8.150 nan 0.000 0.446 95 T N -0.962 113.275 114.554 -0.528 0.000 2.976 95 T HA 0.047 4.396 4.350 -0.001 0.000 0.257 95 T C 1.956 176.450 174.700 -0.343 0.000 1.051 95 T CA 1.260 63.135 62.100 -0.376 0.000 1.141 95 T CB 0.088 68.814 68.868 -0.237 0.000 0.881 95 T HN 0.408 nan 8.240 nan 0.000 0.461 96 K N 0.036 120.185 120.400 -0.419 0.000 2.102 96 K HA -0.001 4.319 4.320 -0.001 0.000 0.206 96 K C 2.188 178.537 176.600 -0.420 0.000 1.031 96 K CA 0.553 56.571 56.287 -0.449 0.000 0.962 96 K CB 0.058 32.196 32.500 -0.603 0.000 0.811 96 K HN 0.301 nan 8.250 nan 0.000 0.453 97 H N 0.749 119.648 119.070 -0.285 0.000 2.470 97 H HA 0.090 4.645 4.556 -0.001 0.000 0.289 97 H C 0.017 175.173 175.328 -0.286 0.000 1.033 97 H CA 0.626 56.483 56.048 -0.318 0.000 1.331 97 H CB 0.130 29.617 29.762 -0.458 0.000 1.414 97 H HN 0.031 nan 8.280 nan 0.000 0.545 98 K N 0.585 120.816 120.400 -0.282 0.000 3.939 98 K HA -0.111 4.208 4.320 -0.001 0.000 0.281 98 K C -1.178 175.340 176.600 -0.137 0.000 0.981 98 K CA 0.148 56.227 56.287 -0.346 0.000 0.833 98 K CB -1.419 30.971 32.500 -0.184 0.000 1.501 98 K HN 0.197 nan 8.250 nan 0.000 0.445 99 I N 2.640 123.166 120.570 -0.074 0.000 2.307 99 I HA 0.241 4.410 4.170 -0.001 0.000 0.289 99 I C -1.700 174.560 176.117 0.239 0.000 1.021 99 I CA -2.797 58.568 61.300 0.109 0.000 1.224 99 I CB 0.657 38.828 38.000 0.286 0.000 1.376 99 I HN 0.116 nan 8.210 nan 0.000 0.470 100 P HA 0.156 nan 4.420 nan 0.000 0.272 100 P C 1.186 178.520 177.300 0.057 0.000 1.223 100 P CA -0.381 62.726 63.100 0.011 0.000 0.784 100 P CB 1.539 33.041 31.700 -0.329 0.000 0.923 101 I N 1.183 121.799 120.570 0.077 0.000 2.315 101 I HA -0.234 3.935 4.170 -0.001 0.000 0.251 101 I C 2.159 178.214 176.117 -0.102 0.000 1.125 101 I CA 1.812 63.096 61.300 -0.027 0.000 1.392 101 I CB -1.295 36.657 38.000 -0.080 0.000 1.065 101 I HN 0.456 nan 8.210 nan 0.000 0.424 102 K N 0.861 121.149 120.400 -0.186 0.000 2.209 102 K HA -0.194 4.125 4.320 -0.001 0.000 0.204 102 K C 1.982 178.243 176.600 -0.565 0.000 1.048 102 K CA 1.469 57.528 56.287 -0.380 0.000 0.940 102 K CB -0.338 31.938 32.500 -0.373 0.000 0.729 102 K HN 0.154 nan 8.250 nan 0.000 0.451 103 Y N 0.568 120.616 120.300 -0.419 0.000 2.373 103 Y HA 0.028 4.577 4.550 -0.001 0.000 0.293 103 Y C 1.785 177.655 175.900 -0.049 0.000 1.129 103 Y CA 0.496 58.460 58.100 -0.227 0.000 1.226 103 Y CB -0.358 38.123 38.460 0.036 0.000 1.000 103 Y HN -0.011 nan 8.280 nan 0.000 0.549 104 L N -0.614 120.690 121.223 0.134 0.000 2.156 104 L HA -0.145 4.194 4.340 -0.001 0.000 0.208 104 L C 2.114 179.060 176.870 0.128 0.000 1.095 104 L CA 1.152 56.094 54.840 0.170 0.000 0.770 104 L CB -0.430 41.709 42.059 0.134 0.000 0.914 104 L HN 0.143 nan 8.230 nan 0.000 0.439 105 E N -0.094 120.110 120.200 0.006 0.000 2.072 105 E HA -0.185 4.164 4.350 -0.001 0.000 0.191 105 E C 2.150 178.846 176.600 0.160 0.000 0.985 105 E CA 1.133 57.555 56.400 0.036 0.000 0.801 105 E CB -0.061 29.602 29.700 -0.061 0.000 0.750 105 E HN 0.284 nan 8.360 nan 0.000 0.452 106 F N 0.685 120.634 119.950 -0.002 0.000 2.126 106 F HA -0.150 4.377 4.527 -0.001 0.000 0.299 106 F C 2.279 178.099 175.800 0.034 0.000 1.096 106 F CA 0.644 58.577 58.000 -0.112 0.000 1.255 106 F CB -0.746 38.021 39.000 -0.389 0.000 0.997 106 F HN 0.038 nan 8.300 nan 0.000 0.479 107 I N -1.003 119.723 120.570 0.260 0.000 2.546 107 I HA -0.241 3.928 4.170 -0.001 0.000 0.255 107 I C 2.231 178.487 176.117 0.233 0.000 1.163 107 I CA 0.798 62.217 61.300 0.199 0.000 1.457 107 I CB -0.187 37.897 38.000 0.141 0.000 1.092 107 I HN -0.013 nan 8.210 nan 0.000 0.434 108 S N 0.304 116.146 115.700 0.237 0.000 2.368 108 S HA -0.255 4.215 4.470 -0.001 0.000 0.225 108 S C 1.832 176.568 174.600 0.228 0.000 1.030 108 S CA 1.624 59.962 58.200 0.230 0.000 0.999 108 S CB -0.250 63.073 63.200 0.206 0.000 0.844 108 S HN 0.548 nan 8.310 nan 0.000 0.459 109 E N 1.259 121.597 120.200 0.230 0.000 2.077 109 E HA -0.152 4.198 4.350 -0.001 0.000 0.193 109 E C 2.067 178.804 176.600 0.228 0.000 0.989 109 E CA 1.062 57.599 56.400 0.228 0.000 0.800 109 E CB -0.247 29.603 29.700 0.250 0.000 0.746 109 E HN 0.476 nan 8.360 nan 0.000 0.452 110 A N 0.849 123.795 122.820 0.210 0.000 1.930 110 A HA -0.114 4.205 4.320 -0.001 0.000 0.217 110 A C 2.141 179.855 177.584 0.216 0.000 1.175 110 A CA 1.096 53.240 52.037 0.178 0.000 0.627 110 A CB -0.502 18.565 19.000 0.111 0.000 0.815 110 A HN 0.335 nan 8.150 nan 0.000 0.443 111 I N -0.387 120.324 120.570 0.235 0.000 2.179 111 I HA -0.251 3.918 4.170 -0.001 0.000 0.242 111 I C 2.267 178.493 176.117 0.182 0.000 1.088 111 I CA 1.301 62.744 61.300 0.238 0.000 1.357 111 I CB -0.269 37.902 38.000 0.284 0.000 1.051 111 I HN 0.291 nan 8.210 nan 0.000 0.409 112 I N -0.040 120.664 120.570 0.224 0.000 2.286 112 I HA -0.348 3.821 4.170 -0.001 0.000 0.248 112 I C 2.623 178.866 176.117 0.210 0.000 1.115 112 I CA 1.568 63.021 61.300 0.255 0.000 1.392 112 I CB -0.511 37.677 38.000 0.314 0.000 1.065 112 I HN 0.309 nan 8.210 nan 0.000 0.418 113 H N 0.438 119.588 119.070 0.134 0.000 2.321 113 H HA -0.140 4.415 4.556 -0.001 0.000 0.300 113 H C 2.165 177.552 175.328 0.098 0.000 1.087 113 H CA 2.043 58.161 56.048 0.117 0.000 1.319 113 H CB -0.004 29.806 29.762 0.080 0.000 1.379 113 H HN 0.033 nan 8.280 nan 0.000 0.501 114 V N 0.768 120.786 119.914 0.173 0.000 2.358 114 V HA -0.226 3.893 4.120 -0.001 0.000 0.246 114 V C 2.599 178.664 176.094 -0.048 0.000 1.047 114 V CA 1.694 64.042 62.300 0.080 0.000 1.035 114 V CB -0.510 31.378 31.823 0.110 0.000 0.658 114 V HN 0.441 nan 8.190 nan 0.000 0.452 115 L N -0.490 120.654 121.223 -0.131 0.000 2.093 115 L HA -0.184 4.156 4.340 -0.001 0.000 0.208 115 L C 2.577 179.247 176.870 -0.333 0.000 1.085 115 L CA 2.063 56.705 54.840 -0.330 0.000 0.755 115 L CB -0.902 40.592 42.059 -0.941 0.000 0.904 115 L HN 0.466 nan 8.230 nan 0.000 0.435 116 H N 0.136 119.037 119.070 -0.282 0.000 2.353 116 H HA -0.129 4.427 4.556 -0.000 0.000 0.300 116 H C 2.361 177.649 175.328 -0.068 0.000 1.090 116 H CA 1.946 58.021 56.048 0.045 0.000 1.327 116 H CB 0.192 30.029 29.762 0.125 0.000 1.383 116 H HN 0.154 nan 8.280 nan 0.000 0.508 117 S N 0.072 115.671 115.700 -0.169 0.000 2.357 117 S HA -0.055 4.414 4.470 -0.001 0.000 0.221 117 S C 2.039 176.492 174.600 -0.245 0.000 1.031 117 S CA 1.231 59.297 58.200 -0.223 0.000 0.982 117 S CB -0.039 63.057 63.200 -0.173 0.000 0.853 117 S HN 0.468 nan 8.310 nan 0.000 0.458 118 R N 0.205 120.527 120.500 -0.298 0.000 2.161 118 R HA 0.111 4.450 4.340 -0.001 0.000 0.213 118 R C 0.218 176.112 176.300 -0.676 0.000 1.055 118 R CA 0.778 56.575 56.100 -0.505 0.000 0.996 118 R CB 0.044 29.952 30.300 -0.653 0.000 0.901 118 R HN 0.439 nan 8.270 nan 0.000 0.456 119 H N -0.048 118.972 119.070 -0.084 0.000 2.624 119 H HA 0.174 4.729 4.556 -0.001 0.000 0.233 119 H C -1.899 173.443 175.328 0.022 0.000 1.376 119 H CA -1.770 54.258 56.048 -0.033 0.000 1.137 119 H CB 0.915 30.655 29.762 -0.037 0.000 1.867 119 H HN 0.079 nan 8.280 nan 0.000 0.547 120 P HA -0.144 nan 4.420 nan 0.000 0.216 120 P C 1.735 179.088 177.300 0.088 0.000 1.150 120 P CA 1.384 64.486 63.100 0.003 0.000 0.843 120 P CB 0.030 31.668 31.700 -0.104 0.000 0.787 121 G N -0.421 108.433 108.800 0.090 0.000 2.484 121 G HA2 -0.157 3.803 3.960 -0.001 0.000 0.218 121 G HA3 -0.157 3.803 3.960 -0.001 0.000 0.218 121 G C 1.398 176.388 174.900 0.149 0.000 1.130 121 G CA 0.315 45.475 45.100 0.099 0.000 0.784 121 G HN 0.265 nan 8.290 nan 0.000 0.543 122 N N -0.660 118.167 118.700 0.212 0.000 2.214 122 N HA 0.159 4.898 4.740 -0.001 0.000 0.214 122 N C -0.849 174.877 175.510 0.359 0.000 1.132 122 N CA -0.227 52.984 53.050 0.269 0.000 0.856 122 N CB 0.689 39.309 38.487 0.222 0.000 1.020 122 N HN 0.211 nan 8.380 nan 0.000 0.509 123 F N 0.892 120.910 119.950 0.114 0.000 2.566 123 F HA 0.442 4.969 4.527 -0.001 0.000 0.347 123 F C 0.829 176.698 175.800 0.117 0.000 1.515 123 F CA -0.955 57.118 58.000 0.123 0.000 1.103 123 F CB 0.147 39.236 39.000 0.149 0.000 1.385 123 F HN -0.176 nan 8.300 nan 0.000 0.560 124 G N 0.451 109.258 108.800 0.012 0.000 2.553 124 G HA2 0.383 4.342 3.960 -0.001 0.000 0.278 124 G HA3 0.383 4.342 3.960 -0.001 0.000 0.278 124 G C 1.075 175.895 174.900 -0.134 0.000 1.349 124 G CA -0.015 45.074 45.100 -0.019 0.000 1.037 124 G HN 0.513 nan 8.290 nan 0.000 0.508 125 A N -0.482 122.289 122.820 -0.082 0.000 1.892 125 A HA -0.115 4.204 4.320 -0.001 0.000 0.218 125 A C 2.023 179.522 177.584 -0.142 0.000 1.188 125 A CA 2.368 54.342 52.037 -0.105 0.000 0.631 125 A CB -0.581 18.386 19.000 -0.054 0.000 0.822 125 A HN 0.538 nan 8.150 nan 0.000 0.447 126 D N -0.064 120.270 120.400 -0.109 0.000 2.117 126 D HA -0.043 4.596 4.640 -0.001 0.000 0.197 126 D C 2.230 178.444 176.300 -0.143 0.000 0.987 126 D CA 1.548 55.486 54.000 -0.104 0.000 0.829 126 D CB -0.501 40.258 40.800 -0.068 0.000 0.961 126 D HN 0.441 nan 8.370 nan 0.000 0.460 127 A N 0.728 123.442 122.820 -0.177 0.000 1.930 127 A HA -0.225 4.094 4.320 -0.001 0.000 0.217 127 A C 2.149 179.479 177.584 -0.424 0.000 1.175 127 A CA 1.757 53.676 52.037 -0.197 0.000 0.627 127 A CB -0.665 18.277 19.000 -0.096 0.000 0.815 127 A HN 0.254 nan 8.150 nan 0.000 0.443 128 Q N -0.597 118.766 119.800 -0.729 0.000 2.079 128 Q HA -0.075 4.264 4.340 -0.001 0.000 0.200 128 Q C 2.025 177.871 176.000 -0.256 0.000 0.974 128 Q CA 1.547 56.875 55.803 -0.792 0.000 0.840 128 Q CB -0.528 27.810 28.738 -0.667 0.000 0.898 128 Q HN 0.553 nan 8.270 nan 0.000 0.430 129 G N 0.284 108.967 108.800 -0.195 0.000 2.418 129 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.217 129 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.217 129 G C 1.438 176.275 174.900 -0.105 0.000 1.158 129 G CA 0.849 45.882 45.100 -0.113 0.000 0.771 129 G HN 0.495 nan 8.290 nan 0.000 0.545 130 A N 0.184 122.930 122.820 -0.123 0.000 1.898 130 A HA 0.051 4.370 4.320 -0.001 0.000 0.216 130 A C 2.308 179.828 177.584 -0.107 0.000 1.181 130 A CA 2.193 54.148 52.037 -0.138 0.000 0.620 130 A CB -0.352 18.574 19.000 -0.123 0.000 0.819 130 A HN 0.387 nan 8.150 nan 0.000 0.442 131 M N 0.626 120.223 119.600 -0.006 0.000 2.117 131 M HA -0.118 4.361 4.480 -0.001 0.000 0.262 131 M C 1.692 178.040 176.300 0.080 0.000 1.065 131 M CA 2.221 57.587 55.300 0.110 0.000 1.114 131 M CB -0.866 31.953 32.600 0.365 0.000 1.361 131 M HN 0.515 nan 8.290 nan 0.000 0.408 132 N N -0.054 118.682 118.700 0.060 0.000 2.120 132 N HA -0.212 4.527 4.740 -0.001 0.000 0.188 132 N C 1.734 177.253 175.510 0.015 0.000 1.024 132 N CA 1.823 54.908 53.050 0.059 0.000 0.852 132 N CB -0.220 38.291 38.487 0.041 0.000 1.003 132 N HN 0.476 nan 8.380 nan 0.000 0.424 133 K N -0.386 119.987 120.400 -0.045 0.000 2.057 133 K HA -0.066 4.254 4.320 -0.001 0.000 0.207 133 K C 1.869 178.415 176.600 -0.090 0.000 1.049 133 K CA 1.286 57.523 56.287 -0.083 0.000 0.931 133 K CB -0.286 32.123 32.500 -0.152 0.000 0.714 133 K HN 0.285 nan 8.250 nan 0.000 0.440 134 A N 0.947 123.686 122.820 -0.136 0.000 1.902 134 A HA -0.113 4.206 4.320 -0.001 0.000 0.217 134 A C 2.058 179.695 177.584 0.088 0.000 1.181 134 A CA 1.269 53.252 52.037 -0.090 0.000 0.623 134 A CB -0.540 18.392 19.000 -0.113 0.000 0.818 134 A HN 0.301 nan 8.150 nan 0.000 0.443 135 L N -0.888 120.387 121.223 0.088 0.000 2.156 135 L HA -0.140 4.199 4.340 -0.001 0.000 0.208 135 L C 2.517 179.504 176.870 0.195 0.000 1.095 135 L CA 1.234 56.171 54.840 0.163 0.000 0.770 135 L CB -0.563 41.584 42.059 0.147 0.000 0.914 135 L HN 0.454 nan 8.230 nan 0.000 0.439 136 E N 0.156 120.423 120.200 0.110 0.000 2.077 136 E HA -0.248 4.101 4.350 -0.001 0.000 0.193 136 E C 2.100 178.744 176.600 0.072 0.000 0.989 136 E CA 1.042 57.487 56.400 0.075 0.000 0.800 136 E CB -0.112 29.609 29.700 0.035 0.000 0.746 136 E HN 0.250 nan 8.360 nan 0.000 0.452 137 L N 0.760 122.042 121.223 0.098 0.000 1.994 137 L HA -0.173 4.166 4.340 -0.001 0.000 0.208 137 L C 2.151 179.115 176.870 0.156 0.000 1.071 137 L CA 1.633 56.550 54.840 0.128 0.000 0.745 137 L CB -0.716 41.451 42.059 0.179 0.000 0.892 137 L HN 0.091 nan 8.230 nan 0.000 0.431 138 F N 0.596 120.570 119.950 0.040 0.000 2.091 138 F HA -0.250 4.277 4.527 -0.000 0.000 0.299 138 F C 2.548 178.292 175.800 -0.093 0.000 1.103 138 F CA 1.941 59.896 58.000 -0.075 0.000 1.228 138 F CB -0.380 38.574 39.000 -0.075 0.000 0.984 138 F HN 0.038 nan 8.300 nan 0.000 0.477 139 R N 0.377 120.773 120.500 -0.173 0.000 2.096 139 R HA -0.194 4.146 4.340 -0.001 0.000 0.235 139 R C 2.403 178.538 176.300 -0.276 0.000 1.127 139 R CA 1.733 57.658 56.100 -0.291 0.000 0.968 139 R CB -0.529 29.733 30.300 -0.063 0.000 0.861 139 R HN 0.368 nan 8.270 nan 0.000 0.440 140 K N 0.903 121.214 120.400 -0.148 0.000 2.025 140 K HA -0.164 4.155 4.320 -0.001 0.000 0.207 140 K C 1.233 177.751 176.600 -0.136 0.000 1.049 140 K CA 1.957 58.178 56.287 -0.110 0.000 0.933 140 K CB 0.043 32.519 32.500 -0.041 0.000 0.714 140 K HN -0.019 nan 8.250 nan 0.000 0.438 141 D N 0.822 121.140 120.400 -0.137 0.000 2.117 141 D HA -0.145 4.494 4.640 -0.001 0.000 0.198 141 D C 1.872 178.034 176.300 -0.230 0.000 0.982 141 D CA 0.931 54.863 54.000 -0.114 0.000 0.828 141 D CB -0.086 40.723 40.800 0.014 0.000 0.967 141 D HN 0.278 nan 8.370 nan 0.000 0.464 142 I N 0.416 120.715 120.570 -0.451 0.000 2.394 142 I HA -0.196 3.973 4.170 -0.001 0.000 0.251 142 I C 2.055 177.863 176.117 -0.515 0.000 1.136 142 I CA 0.794 61.773 61.300 -0.534 0.000 1.425 142 I CB 0.093 37.576 38.000 -0.861 0.000 1.079 142 I HN -0.087 nan 8.210 nan 0.000 0.425 143 A N 0.520 123.075 122.820 -0.442 0.000 1.902 143 A HA -0.162 4.158 4.320 -0.001 0.000 0.217 143 A C 2.465 179.989 177.584 -0.101 0.000 1.181 143 A CA 1.682 53.537 52.037 -0.303 0.000 0.623 143 A CB -1.039 17.840 19.000 -0.202 0.000 0.818 143 A HN 0.512 nan 8.150 nan 0.000 0.443 144 A N -0.483 122.283 122.820 -0.091 0.000 1.933 144 A HA -0.136 4.184 4.320 -0.001 0.000 0.218 144 A C 2.073 179.668 177.584 0.019 0.000 1.175 144 A CA 2.292 54.314 52.037 -0.025 0.000 0.628 144 A CB -0.347 18.636 19.000 -0.028 0.000 0.814 144 A HN 0.397 nan 8.150 nan 0.000 0.444 145 K N -1.161 119.245 120.400 0.010 0.000 2.103 145 K HA -0.079 4.240 4.320 -0.001 0.000 0.204 145 K C 1.670 178.383 176.600 0.190 0.000 1.052 145 K CA 1.195 57.524 56.287 0.070 0.000 0.945 145 K CB -0.616 31.907 32.500 0.038 0.000 0.722 145 K HN 0.445 nan 8.250 nan 0.000 0.443 146 Y N 1.217 121.527 120.300 0.018 0.000 2.165 146 Y HA -0.167 4.381 4.550 -0.002 0.000 0.286 146 Y C 2.214 178.155 175.900 0.069 0.000 1.155 146 Y CA 1.312 59.463 58.100 0.086 0.000 1.164 146 Y CB -0.541 38.001 38.460 0.136 0.000 0.978 146 Y HN 0.122 nan 8.280 nan 0.000 0.513 147 K N 0.403 120.921 120.400 0.197 0.000 2.026 147 K HA -0.210 4.110 4.320 -0.001 0.000 0.208 147 K C 1.879 178.520 176.600 0.069 0.000 1.048 147 K CA 1.843 58.186 56.287 0.093 0.000 0.929 147 K CB -0.106 32.424 32.500 0.050 0.000 0.713 147 K HN 0.355 nan 8.250 nan 0.000 0.439 148 E N 0.313 120.554 120.200 0.069 0.000 2.153 148 E HA -0.157 4.193 4.350 -0.001 0.000 0.194 148 E C 1.788 178.417 176.600 0.047 0.000 0.988 148 E CA 0.909 57.338 56.400 0.048 0.000 0.811 148 E CB 0.038 29.765 29.700 0.045 0.000 0.746 148 E HN 0.316 nan 8.360 nan 0.000 0.466 149 L N -0.727 120.536 121.223 0.067 0.000 2.554 149 L HA 0.104 4.443 4.340 -0.001 0.000 0.226 149 L C 1.356 178.246 176.870 0.033 0.000 1.137 149 L CA 0.458 55.324 54.840 0.043 0.000 0.863 149 L CB 0.101 42.183 42.059 0.039 0.000 0.985 149 L HN 0.316 nan 8.230 nan 0.000 0.451 150 G N -1.095 107.735 108.800 0.050 0.000 2.131 150 G HA2 -0.360 3.599 3.960 -0.001 0.000 0.223 150 G HA3 -0.360 3.599 3.960 -0.001 0.000 0.223 150 G C 0.280 175.222 174.900 0.070 0.000 0.990 150 G CA 0.333 45.457 45.100 0.040 0.000 0.671 150 G HN 0.325 nan 8.290 nan 0.000 0.521 151 Y N -0.222 120.026 120.300 -0.086 0.000 2.569 151 Y HA 0.354 4.906 4.550 0.002 0.000 0.278 151 Y C 1.740 177.600 175.900 -0.067 0.000 1.130 151 Y CA 1.444 59.459 58.100 -0.142 0.000 1.280 151 Y CB 0.193 38.453 38.460 -0.333 0.000 1.379 151 Y HN 0.186 nan 8.280 nan 0.000 0.508 152 Q N 1.679 121.482 119.800 0.005 0.000 2.374 152 Q HA -0.159 4.181 4.340 -0.001 0.000 0.281 152 Q C -0.179 175.700 176.000 -0.202 0.000 1.154 152 Q CA 0.974 56.775 55.803 -0.003 0.000 0.926 152 Q CB -1.589 27.143 28.738 -0.009 0.000 1.308 152 Q HN 0.707 nan 8.270 nan 0.000 0.520 153 G N 0.000 108.450 108.800 -0.583 0.000 5.446 153 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 153 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 153 G CA 0.000 44.796 45.100 -0.507 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925