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 1pqh_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIRTMLQGKL HRVKVTHADL HYEGTCAIDQ DFLDAAGILE NEAIDIWNVT DATA SEQUENCE NGKRFSTYAI AAERGSRIIS VNGAAAHXAS VGDIVIIASF VTMPDEEART DATA SEQUENCE WRPNVAYFEG DNEMK 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 0.000 176.297 176.300 -0.005 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.600 32.600 0.001 0.000 1.302 2 I N 3.065 123.629 120.570 -0.009 0.000 2.354 2 I HA 0.550 4.720 4.170 0.001 0.000 0.292 2 I C -0.079 176.030 176.117 -0.013 0.000 0.989 2 I CA -0.349 60.941 61.300 -0.016 0.000 1.188 2 I CB 1.386 39.374 38.000 -0.020 0.000 1.342 2 I HN 0.718 nan 8.210 nan 0.000 0.457 3 R N 3.694 124.184 120.500 -0.016 0.000 2.540 3 R HA 0.503 4.843 4.340 0.001 0.000 0.287 3 R C -0.457 175.837 176.300 -0.009 0.000 0.980 3 R CA -0.603 55.495 56.100 -0.004 0.000 0.966 3 R CB 1.443 31.747 30.300 0.008 0.000 1.106 3 R HN 0.469 nan 8.270 nan 0.000 0.480 4 T N 3.822 118.387 114.554 0.019 0.000 2.749 4 T HA 0.442 4.793 4.350 0.001 0.000 0.287 4 T C 0.117 174.907 174.700 0.150 0.000 0.970 4 T CA -0.455 61.678 62.100 0.056 0.000 0.980 4 T CB 0.602 69.483 68.868 0.020 0.000 0.924 4 T HN 0.139 nan 8.240 nan 0.000 0.456 5 M N 3.005 122.707 119.600 0.169 0.000 2.530 5 M HA 0.430 4.911 4.480 0.001 0.000 0.307 5 M C -0.460 175.982 176.300 0.236 0.000 1.161 5 M CA -1.497 53.921 55.300 0.196 0.000 0.903 5 M CB 1.648 34.226 32.600 -0.036 0.000 1.711 5 M HN 0.438 nan 8.290 nan 0.000 0.451 6 L N 3.239 124.555 121.223 0.154 0.000 2.534 6 L HA -0.020 4.321 4.340 0.001 0.000 0.271 6 L C 1.354 178.251 176.870 0.045 0.000 1.178 6 L CA 0.934 55.581 54.840 -0.321 0.000 0.907 6 L CB 0.271 42.215 42.059 -0.192 0.000 1.164 6 L HN 0.761 nan 8.230 nan 0.000 0.482 7 Q N 3.831 123.581 119.800 -0.083 0.000 2.134 7 Q HA 0.232 4.572 4.340 0.001 0.000 0.195 7 Q C 0.361 176.427 176.000 0.110 0.000 0.958 7 Q CA 1.084 56.990 55.803 0.173 0.000 0.840 7 Q CB 0.510 29.279 28.738 0.051 0.000 0.918 7 Q HN 0.864 nan 8.270 nan 0.000 0.467 8 G N 0.113 108.870 108.800 -0.072 0.000 2.523 8 G HA2 0.449 4.410 3.960 0.001 0.000 0.291 8 G HA3 0.449 4.410 3.960 0.001 0.000 0.291 8 G C -1.955 172.858 174.900 -0.145 0.000 1.450 8 G CA -0.619 44.434 45.100 -0.079 0.000 0.790 8 G HN 0.057 nan 8.290 nan 0.000 0.496 9 K N 0.364 120.692 120.400 -0.120 0.000 2.535 9 K HA 0.555 4.876 4.320 0.001 0.000 0.251 9 K C -1.427 175.127 176.600 -0.077 0.000 0.942 9 K CA -0.806 55.409 56.287 -0.119 0.000 0.798 9 K CB 1.754 34.200 32.500 -0.091 0.000 1.267 9 K HN 0.396 nan 8.250 nan 0.000 0.434 10 L N 4.334 125.525 121.223 -0.054 0.000 2.262 10 L HA 0.328 4.668 4.340 0.001 0.000 0.288 10 L C -0.487 176.398 176.870 0.026 0.000 1.035 10 L CA -0.941 53.911 54.840 0.021 0.000 0.820 10 L CB 0.759 42.753 42.059 -0.109 0.000 1.204 10 L HN 0.614 nan 8.230 nan 0.000 0.424 11 H N 5.021 124.105 119.070 0.023 0.000 2.640 11 H HA 0.330 4.887 4.556 0.001 0.000 0.297 11 H C -0.280 175.126 175.328 0.131 0.000 1.073 11 H CA -0.380 55.686 56.048 0.030 0.000 1.305 11 H CB 0.294 30.017 29.762 -0.065 0.000 1.404 11 H HN 0.439 nan 8.280 nan 0.000 0.459 12 R N 2.167 122.508 120.500 -0.265 0.000 3.201 12 R HA -0.131 4.209 4.340 0.001 0.000 0.254 12 R C -0.488 175.740 176.300 -0.119 0.000 0.978 12 R CA 0.614 56.605 56.100 -0.182 0.000 0.661 12 R CB -2.325 27.898 30.300 -0.129 0.000 1.170 12 R HN 0.376 nan 8.270 nan 0.000 0.430 13 V N -2.774 116.984 119.914 -0.260 0.000 2.904 13 V HA 0.790 4.910 4.120 0.001 0.000 0.305 13 V C 0.723 176.714 176.094 -0.172 0.000 1.067 13 V CA -0.197 61.883 62.300 -0.367 0.000 1.044 13 V CB 1.495 32.956 31.823 -0.604 0.000 1.050 13 V HN 0.351 nan 8.190 nan 0.000 0.475 14 K N 2.464 122.793 120.400 -0.118 0.000 2.185 14 K HA 0.716 5.036 4.320 0.001 0.000 0.269 14 K C -0.547 176.038 176.600 -0.025 0.000 0.987 14 K CA -0.485 55.775 56.287 -0.045 0.000 0.865 14 K CB 1.367 33.859 32.500 -0.012 0.000 1.090 14 K HN 0.949 nan 8.250 nan 0.000 0.450 15 V N 3.118 123.028 119.914 -0.008 0.000 2.529 15 V HA 0.083 4.204 4.120 0.001 0.000 0.292 15 V C 1.711 177.820 176.094 0.026 0.000 1.028 15 V CA 0.887 63.193 62.300 0.010 0.000 1.074 15 V CB 0.740 32.572 31.823 0.014 0.000 0.958 15 V HN 1.080 nan 8.190 nan 0.000 0.481 16 T N 0.397 114.979 114.554 0.048 0.000 3.014 16 T HA 0.148 4.499 4.350 0.001 0.000 0.250 16 T C 0.433 175.211 174.700 0.130 0.000 1.060 16 T CA 0.230 62.370 62.100 0.068 0.000 1.040 16 T CB 0.008 68.911 68.868 0.058 0.000 0.971 16 T HN 0.724 nan 8.240 nan 0.000 0.497 17 H N -0.300 118.763 119.070 -0.013 0.000 3.085 17 H HA 0.562 5.118 4.556 0.001 0.000 0.356 17 H C -2.175 173.138 175.328 -0.025 0.000 1.178 17 H CA -0.519 55.518 56.048 -0.018 0.000 1.214 17 H CB 2.059 31.808 29.762 -0.020 0.000 1.881 17 H HN 0.268 nan 8.280 nan 0.000 0.538 18 A N 4.254 126.799 122.820 -0.458 0.000 2.684 18 A HA 0.252 4.572 4.320 0.001 0.000 0.289 18 A C -1.654 175.667 177.584 -0.440 0.000 1.139 18 A CA -0.660 51.171 52.037 -0.343 0.000 0.793 18 A CB 0.934 19.823 19.000 -0.184 0.000 1.334 18 A HN 0.593 nan 8.150 nan 0.000 0.408 19 D N 2.559 122.697 120.400 -0.437 0.000 2.481 19 D HA 0.409 5.049 4.640 0.001 0.000 0.246 19 D C 0.712 176.884 176.300 -0.214 0.000 1.109 19 D CA -0.483 53.335 54.000 -0.303 0.000 0.845 19 D CB 1.588 42.259 40.800 -0.215 0.000 1.160 19 D HN 0.257 nan 8.370 nan 0.000 0.534 20 L N 4.727 125.777 121.223 -0.288 0.000 2.023 20 L HA -0.003 4.337 4.340 0.001 0.000 0.205 20 L C 1.420 178.129 176.870 -0.269 0.000 1.073 20 L CA 2.010 56.626 54.840 -0.373 0.000 0.745 20 L CB -0.538 41.131 42.059 -0.649 0.000 0.900 20 L HN 0.570 nan 8.230 nan 0.000 0.435 21 H N -2.759 116.271 119.070 -0.067 0.000 2.276 21 H HA -0.048 4.508 4.556 0.001 0.000 0.307 21 H C 2.130 177.450 175.328 -0.014 0.000 1.061 21 H CA 2.276 58.304 56.048 -0.033 0.000 1.336 21 H CB -0.895 28.850 29.762 -0.029 0.000 1.396 21 H HN 0.349 nan 8.280 nan 0.000 0.503 22 Y N 1.240 121.622 120.300 0.137 0.000 2.163 22 Y HA 0.037 4.587 4.550 0.001 0.000 0.288 22 Y C 1.171 177.111 175.900 0.066 0.000 1.136 22 Y CA 1.047 59.201 58.100 0.090 0.000 1.147 22 Y CB -0.489 nan 38.460 nan 0.000 0.987 22 Y HN 0.248 nan 8.280 nan 0.000 0.509 23 E N -1.547 118.690 120.200 0.061 0.000 2.222 23 E HA 0.512 4.862 4.350 0.001 0.000 0.267 23 E C 1.029 177.639 176.600 0.016 0.000 0.963 23 E CA 0.163 56.593 56.400 0.051 0.000 0.837 23 E CB 1.828 31.584 29.700 0.094 0.000 1.183 23 E HN 0.403 nan 8.360 nan 0.000 0.403 24 G N 0.576 109.384 108.800 0.012 0.000 2.759 24 G HA2 0.020 3.981 3.960 0.001 0.000 0.197 24 G HA3 0.020 3.981 3.960 0.001 0.000 0.197 24 G C 0.057 174.937 174.900 -0.033 0.000 1.067 24 G CA -0.026 45.072 45.100 -0.003 0.000 0.742 24 G HN 0.441 nan 8.290 nan 0.000 0.651 25 T N 1.165 115.695 114.554 -0.040 0.000 2.806 25 T HA 0.356 4.706 4.350 0.001 0.000 0.290 25 T C 0.083 174.706 174.700 -0.129 0.000 0.966 25 T CA -0.414 61.608 62.100 -0.130 0.000 1.060 25 T CB 1.733 70.556 68.868 -0.074 0.000 0.927 25 T HN 0.258 nan 8.240 nan 0.000 0.485 26 C N 3.635 122.813 119.300 -0.203 0.000 2.657 26 C HA 0.598 5.058 4.460 0.001 0.000 0.420 26 C C 0.564 175.488 174.990 -0.108 0.000 1.323 26 C CA -0.230 58.712 59.018 -0.126 0.000 1.894 26 C CB -1.717 25.941 27.740 -0.137 0.000 2.681 26 C HN 0.995 nan 8.230 nan 0.000 0.613 27 A N 6.313 129.102 122.820 -0.052 0.000 2.449 27 A HA 0.866 5.186 4.320 0.001 0.000 0.302 27 A C -1.010 176.551 177.584 -0.039 0.000 1.048 27 A CA -0.489 51.522 52.037 -0.044 0.000 0.708 27 A CB 0.899 19.877 19.000 -0.037 0.000 1.274 27 A HN 0.851 nan 8.150 nan 0.000 0.410 28 I N 1.475 122.017 120.570 -0.046 0.000 2.569 28 I HA 0.218 4.388 4.170 0.001 0.000 0.290 28 I C -0.749 175.290 176.117 -0.129 0.000 1.088 28 I CA -0.769 60.503 61.300 -0.046 0.000 1.047 28 I CB 2.095 40.101 38.000 0.011 0.000 1.237 28 I HN 0.747 nan 8.210 nan 0.000 0.421 29 D N 4.747 124.960 120.400 -0.312 0.000 2.662 29 D HA -0.157 4.483 4.640 0.001 0.000 0.233 29 D C 0.983 177.092 176.300 -0.318 0.000 1.129 29 D CA 0.713 54.411 54.000 -0.503 0.000 0.851 29 D CB 1.107 41.187 40.800 -1.200 0.000 1.152 29 D HN 0.564 nan 8.370 nan 0.000 0.507 30 Q N 3.070 122.763 119.800 -0.179 0.000 2.197 30 Q HA -0.196 4.145 4.340 0.001 0.000 0.207 30 Q C 0.946 176.931 176.000 -0.026 0.000 0.984 30 Q CA 1.900 57.660 55.803 -0.071 0.000 0.869 30 Q CB 0.031 28.738 28.738 -0.051 0.000 0.906 30 Q HN 0.517 nan 8.270 nan 0.000 0.426 31 D N -0.831 119.532 120.400 -0.062 0.000 2.144 31 D HA -0.148 4.492 4.640 0.001 0.000 0.199 31 D C 1.384 177.845 176.300 0.268 0.000 0.984 31 D CA 0.945 54.988 54.000 0.071 0.000 0.834 31 D CB -0.198 40.649 40.800 0.079 0.000 0.955 31 D HN 0.291 nan 8.370 nan 0.000 0.465 32 F N 0.754 120.760 119.950 0.093 0.000 2.128 32 F HA 0.018 4.545 4.527 0.000 0.000 0.295 32 F C 2.465 178.313 175.800 0.079 0.000 1.100 32 F CA 0.151 58.238 58.000 0.146 0.000 1.260 32 F CB -1.281 37.785 39.000 0.111 0.000 1.009 32 F HN -0.048 nan 8.300 nan 0.000 0.476 33 L N -0.157 121.199 121.223 0.221 0.000 2.013 33 L HA -0.263 4.077 4.340 0.001 0.000 0.212 33 L C 2.204 179.133 176.870 0.098 0.000 1.073 33 L CA 1.586 56.496 54.840 0.116 0.000 0.753 33 L CB -0.768 41.328 42.059 0.063 0.000 0.890 33 L HN 0.046 nan 8.230 nan 0.000 0.432 34 D N 0.062 120.519 120.400 0.096 0.000 2.117 34 D HA -0.156 4.485 4.640 0.001 0.000 0.197 34 D C 2.211 178.554 176.300 0.072 0.000 0.987 34 D CA 1.530 55.574 54.000 0.072 0.000 0.829 34 D CB -0.056 40.781 40.800 0.062 0.000 0.961 34 D HN 0.332 nan 8.370 nan 0.000 0.460 35 A N 0.544 123.425 122.820 0.101 0.000 1.930 35 A HA 0.062 4.382 4.320 0.001 0.000 0.217 35 A C 2.140 179.745 177.584 0.035 0.000 1.175 35 A CA 1.814 53.890 52.037 0.065 0.000 0.627 35 A CB -0.344 18.700 19.000 0.075 0.000 0.815 35 A HN 0.225 nan 8.150 nan 0.000 0.443 36 A N -2.047 120.806 122.820 0.055 0.000 2.238 36 A HA 0.429 4.749 4.320 0.001 0.000 0.210 36 A C 1.790 179.388 177.584 0.023 0.000 1.179 36 A CA 1.135 53.184 52.037 0.020 0.000 0.827 36 A CB -0.764 18.249 19.000 0.022 0.000 0.856 36 A HN 1.817 nan 8.150 nan 0.000 0.488 37 G N -0.529 108.295 108.800 0.040 0.000 2.155 37 G HA2 -0.249 3.712 3.960 0.001 0.000 0.257 37 G HA3 -0.249 3.712 3.960 0.001 0.000 0.257 37 G C 0.153 175.080 174.900 0.045 0.000 0.983 37 G CA 0.449 45.579 45.100 0.050 0.000 0.676 37 G HN 0.496 nan 8.290 nan 0.000 0.528 38 I N 1.012 121.604 120.570 0.036 0.000 2.474 38 I HA 0.366 4.537 4.170 0.001 0.000 0.287 38 I C 1.014 177.153 176.117 0.036 0.000 1.048 38 I CA -0.525 60.791 61.300 0.027 0.000 1.383 38 I CB 0.861 38.868 38.000 0.012 0.000 1.412 38 I HN -0.024 nan 8.210 nan 0.000 0.531 39 L N 5.623 126.868 121.223 0.036 0.000 2.343 39 L HA 0.375 4.715 4.340 0.001 0.000 0.275 39 L C 0.394 177.294 176.870 0.050 0.000 1.056 39 L CA -0.876 53.987 54.840 0.039 0.000 0.804 39 L CB 0.711 42.791 42.059 0.033 0.000 1.203 39 L HN 0.543 nan 8.230 nan 0.000 0.440 40 E N 2.496 122.726 120.200 0.050 0.000 2.502 40 E HA -0.084 4.266 4.350 0.001 0.000 0.261 40 E C -0.077 176.574 176.600 0.084 0.000 0.974 40 E CA 0.290 56.733 56.400 0.071 0.000 0.936 40 E CB 0.126 29.859 29.700 0.056 0.000 0.926 40 E HN 0.576 nan 8.360 nan 0.000 0.459 41 N N 1.212 120.006 118.700 0.158 0.000 2.965 41 N HA -0.202 4.538 4.740 0.001 0.000 0.232 41 N C -0.253 175.299 175.510 0.071 0.000 0.913 41 N CA 1.117 54.236 53.050 0.116 0.000 0.981 41 N CB -0.880 37.602 38.487 -0.009 0.000 1.077 41 N HN 0.644 nan 8.380 nan 0.000 0.589 42 E N 0.781 121.040 120.200 0.097 0.000 2.331 42 E HA 0.485 4.835 4.350 0.001 0.000 0.272 42 E C 0.262 176.927 176.600 0.109 0.000 1.036 42 E CA -0.140 56.303 56.400 0.072 0.000 0.864 42 E CB 0.698 30.428 29.700 0.051 0.000 1.035 42 E HN 0.278 nan 8.360 nan 0.000 0.408 43 A N 5.063 127.934 122.820 0.084 0.000 2.546 43 A HA 0.282 4.602 4.320 0.001 0.000 0.243 43 A C 0.149 177.771 177.584 0.064 0.000 1.063 43 A CA 0.169 52.263 52.037 0.094 0.000 0.757 43 A CB -0.413 18.631 19.000 0.074 0.000 0.991 43 A HN 0.593 nan 8.150 nan 0.000 0.503 44 I N -0.864 119.725 120.570 0.031 0.000 2.828 44 I HA 0.604 4.775 4.170 0.001 0.000 0.302 44 I C -1.310 174.726 176.117 -0.135 0.000 1.101 44 I CA -1.095 60.170 61.300 -0.059 0.000 1.031 44 I CB 2.464 40.400 38.000 -0.106 0.000 1.231 44 I HN 0.348 nan 8.210 nan 0.000 0.427 45 D N 5.511 125.762 120.400 -0.248 0.000 2.168 45 D HA 0.576 5.216 4.640 0.001 0.000 0.246 45 D C -0.506 175.323 176.300 -0.784 0.000 1.050 45 D CA 0.005 53.745 54.000 -0.433 0.000 0.857 45 D CB 2.867 43.469 40.800 -0.329 0.000 1.169 45 D HN 0.444 nan 8.370 nan 0.000 0.453 46 I N 1.652 121.704 120.570 -0.862 0.000 2.406 46 I HA 0.277 4.448 4.170 0.001 0.000 0.290 46 I C -0.713 175.103 176.117 -0.502 0.000 0.999 46 I CA -0.830 59.966 61.300 -0.840 0.000 1.124 46 I CB 1.690 39.054 38.000 -1.060 0.000 1.289 46 I HN 0.116 nan 8.210 nan 0.000 0.441 47 W N 5.118 126.319 121.300 -0.166 0.000 2.362 47 W HA 0.313 4.973 4.660 0.000 0.000 0.316 47 W C -0.058 176.446 176.519 -0.024 0.000 1.024 47 W CA -1.049 56.263 57.345 -0.055 0.000 1.270 47 W CB 0.796 30.247 29.460 -0.016 0.000 1.273 47 W HN 0.394 nan 8.180 nan 0.000 0.424 48 N N 2.448 121.289 118.700 0.234 0.000 2.437 48 N HA 0.121 4.862 4.740 0.001 0.000 0.243 48 N C 0.691 176.273 175.510 0.119 0.000 1.041 48 N CA 0.047 53.192 53.050 0.158 0.000 0.940 48 N CB 1.528 40.126 38.487 0.186 0.000 1.133 48 N HN 0.129 nan 8.380 nan 0.000 0.506 49 V N 3.131 123.094 119.914 0.082 0.000 2.515 49 V HA -0.165 3.956 4.120 0.001 0.000 0.250 49 V C 2.047 178.168 176.094 0.045 0.000 1.058 49 V CA 1.654 63.988 62.300 0.056 0.000 1.064 49 V CB -0.666 31.171 31.823 0.024 0.000 0.675 49 V HN 0.628 nan 8.190 nan 0.000 0.461 50 T N 1.816 116.396 114.554 0.043 0.000 2.737 50 T HA -0.121 4.230 4.350 0.001 0.000 0.265 50 T C 1.546 176.269 174.700 0.039 0.000 1.038 50 T CA 1.897 64.019 62.100 0.035 0.000 1.144 50 T CB -0.306 68.581 68.868 0.031 0.000 0.866 50 T HN 0.743 nan 8.240 nan 0.000 0.434 51 N N -0.162 118.570 118.700 0.053 0.000 2.171 51 N HA 0.261 5.001 4.740 0.001 0.000 0.212 51 N C 1.238 176.783 175.510 0.059 0.000 1.184 51 N CA 0.760 53.840 53.050 0.050 0.000 0.888 51 N CB 0.115 38.631 38.487 0.047 0.000 1.038 51 N HN 0.425 nan 8.380 nan 0.000 0.517 52 G N 0.267 109.110 108.800 0.072 0.000 2.205 52 G HA2 -0.342 3.618 3.960 0.001 0.000 0.261 52 G HA3 -0.342 3.618 3.960 0.001 0.000 0.261 52 G C -0.184 174.779 174.900 0.104 0.000 0.980 52 G CA 0.425 45.568 45.100 0.072 0.000 0.632 52 G HN 0.478 nan 8.290 nan 0.000 0.533 53 K N 0.465 120.949 120.400 0.139 0.000 2.355 53 K HA 0.500 4.821 4.320 0.001 0.000 0.270 53 K C 0.522 177.299 176.600 0.295 0.000 1.003 53 K CA 0.160 56.562 56.287 0.193 0.000 0.957 53 K CB 0.445 33.058 32.500 0.188 0.000 0.939 53 K HN 0.325 nan 8.250 nan 0.000 0.482 54 R N 2.601 123.295 120.500 0.323 0.000 2.532 54 R HA 0.408 4.748 4.340 0.001 0.000 0.297 54 R C -1.026 175.522 176.300 0.414 0.000 0.984 54 R CA -0.699 55.629 56.100 0.380 0.000 0.884 54 R CB 0.938 31.414 30.300 0.294 0.000 1.182 54 R HN 0.545 nan 8.270 nan 0.000 0.442 55 F N -1.615 118.434 119.950 0.166 0.000 2.711 55 F HA 0.712 5.239 4.527 0.001 0.000 0.313 55 F C -1.153 174.688 175.800 0.068 0.000 1.141 55 F CA -1.061 56.997 58.000 0.096 0.000 0.941 55 F CB 1.678 40.714 39.000 0.060 0.000 1.349 55 F HN 0.185 nan 8.300 nan 0.000 0.464 56 S N 0.571 116.388 115.700 0.195 0.000 2.513 56 S HA 0.795 5.266 4.470 0.001 0.000 0.299 56 S C -0.594 174.111 174.600 0.176 0.000 1.087 56 S CA -0.417 57.828 58.200 0.074 0.000 1.012 56 S CB 1.925 65.177 63.200 0.088 0.000 1.044 56 S HN 1.034 nan 8.310 nan 0.000 0.485 57 T N 0.873 115.490 114.554 0.105 0.000 2.606 57 T HA 0.689 5.039 4.350 0.001 0.000 0.280 57 T C -2.163 172.644 174.700 0.178 0.000 1.074 57 T CA -0.489 61.706 62.100 0.158 0.000 1.140 57 T CB 0.294 69.255 68.868 0.155 0.000 1.631 57 T HN 0.676 nan 8.240 nan 0.000 0.464 58 Y N -0.435 119.886 120.300 0.035 0.000 2.615 58 Y HA 0.911 5.462 4.550 0.001 0.000 0.341 58 Y C -0.887 175.022 175.900 0.015 0.000 1.089 58 Y CA -1.213 56.896 58.100 0.014 0.000 1.049 58 Y CB 1.065 39.535 38.460 0.017 0.000 1.296 58 Y HN 0.798 nan 8.280 nan 0.000 0.470 59 A N 2.334 125.166 122.820 0.020 0.000 2.423 59 A HA 0.866 5.186 4.320 0.001 0.000 0.304 59 A C -0.934 176.682 177.584 0.053 0.000 1.104 59 A CA -0.728 51.261 52.037 -0.079 0.000 0.757 59 A CB 1.149 20.121 19.000 -0.048 0.000 1.313 59 A HN 1.164 nan 8.150 nan 0.000 0.423 60 I N -1.783 118.789 120.570 0.003 0.000 3.023 60 I HA 0.873 5.044 4.170 0.001 0.000 0.312 60 I C 0.244 176.363 176.117 0.004 0.000 1.056 60 I CA -1.209 60.117 61.300 0.044 0.000 1.033 60 I CB 2.019 40.053 38.000 0.057 0.000 1.233 60 I HN 0.681 nan 8.210 nan 0.000 0.462 61 A N 2.426 125.248 122.820 0.004 0.000 2.409 61 A HA 0.735 5.055 4.320 0.001 0.000 0.262 61 A C 0.230 177.790 177.584 -0.041 0.000 1.113 61 A CA -0.095 51.930 52.037 -0.021 0.000 0.790 61 A CB 0.086 19.076 19.000 -0.016 0.000 1.046 61 A HN 1.057 nan 8.150 nan 0.000 0.496 62 A N 1.770 124.547 122.820 -0.072 0.000 2.252 62 A HA 0.555 4.875 4.320 0.001 0.000 0.305 62 A C 0.410 177.933 177.584 -0.102 0.000 1.097 62 A CA -0.529 51.455 52.037 -0.089 0.000 0.849 62 A CB 0.164 19.097 19.000 -0.112 0.000 1.142 62 A HN 0.904 nan 8.150 nan 0.000 0.499 63 E N 0.542 120.685 120.200 -0.095 0.000 2.452 63 E HA 0.016 4.366 4.350 0.001 0.000 0.261 63 E C -0.179 176.352 176.600 -0.115 0.000 0.987 63 E CA 0.028 56.376 56.400 -0.086 0.000 0.926 63 E CB 0.319 29.976 29.700 -0.071 0.000 0.934 63 E HN 0.472 nan 8.360 nan 0.000 0.452 64 R N 2.196 122.640 120.500 -0.093 0.000 2.538 64 R HA 0.019 4.360 4.340 0.001 0.000 0.282 64 R C 1.023 177.267 176.300 -0.094 0.000 1.009 64 R CA 1.090 57.130 56.100 -0.099 0.000 1.063 64 R CB 0.205 30.472 30.300 -0.054 0.000 0.945 64 R HN 0.929 nan 8.270 nan 0.000 0.414 65 G N 1.122 109.850 108.800 -0.120 0.000 2.199 65 G HA2 -0.369 3.592 3.960 0.001 0.000 0.254 65 G HA3 -0.369 3.592 3.960 0.001 0.000 0.254 65 G C 0.913 175.764 174.900 -0.081 0.000 0.982 65 G CA 0.627 45.684 45.100 -0.071 0.000 0.632 65 G HN 0.681 nan 8.290 nan 0.000 0.529 66 S N 0.166 115.787 115.700 -0.133 0.000 2.428 66 S HA 0.072 4.543 4.470 0.001 0.000 0.230 66 S C 1.514 176.055 174.600 -0.099 0.000 1.014 66 S CA 1.256 59.393 58.200 -0.106 0.000 0.957 66 S CB -0.269 62.860 63.200 -0.118 0.000 0.784 66 S HN 1.111 nan 8.310 nan 0.000 0.499 67 R N -0.125 120.255 120.500 -0.200 0.000 3.770 67 R HA -0.110 4.230 4.340 0.001 0.000 0.305 67 R C -0.765 175.528 176.300 -0.012 0.000 1.184 67 R CA 0.868 56.920 56.100 -0.081 0.000 0.823 67 R CB -2.539 27.882 30.300 0.200 0.000 1.285 67 R HN 0.522 nan 8.270 nan 0.000 0.499 68 I N 1.886 122.379 120.570 -0.128 0.000 2.529 68 I HA 0.099 4.270 4.170 0.001 0.000 0.284 68 I C 0.830 176.938 176.117 -0.016 0.000 1.082 68 I CA 0.079 61.346 61.300 -0.055 0.000 1.406 68 I CB 0.692 38.639 38.000 -0.087 0.000 1.405 68 I HN 0.015 nan 8.210 nan 0.000 0.548 69 I N 5.691 126.279 120.570 0.029 0.000 2.466 69 I HA 0.184 4.355 4.170 0.001 0.000 0.279 69 I C -0.233 175.907 176.117 0.038 0.000 1.033 69 I CA -0.054 61.262 61.300 0.026 0.000 1.123 69 I CB 1.179 39.187 38.000 0.013 0.000 1.237 69 I HN 0.402 nan 8.210 nan 0.000 0.460 70 S N 5.569 121.292 115.700 0.038 0.000 2.456 70 S HA 0.641 5.111 4.470 0.001 0.000 0.316 70 S C -0.513 174.114 174.600 0.046 0.000 1.089 70 S CA -0.359 57.893 58.200 0.086 0.000 1.101 70 S CB 1.083 64.350 63.200 0.113 0.000 0.995 70 S HN 0.290 nan 8.310 nan 0.000 0.468 71 V N 7.311 127.241 119.914 0.028 0.000 2.304 71 V HA 0.501 4.622 4.120 0.001 0.000 0.278 71 V C -0.244 175.820 176.094 -0.049 0.000 1.018 71 V CA -0.840 61.469 62.300 0.016 0.000 0.814 71 V CB 0.869 32.729 31.823 0.062 0.000 1.021 71 V HN 0.797 nan 8.190 nan 0.000 0.440 72 N N 2.435 121.106 118.700 -0.049 0.000 2.890 72 N HA 0.751 5.491 4.740 0.001 0.000 0.317 72 N C 0.597 176.057 175.510 -0.083 0.000 1.355 72 N CA 0.333 53.336 53.050 -0.078 0.000 0.803 72 N CB 1.892 40.363 38.487 -0.027 0.000 1.465 72 N HN 0.774 nan 8.380 nan 0.000 0.591 73 G N 0.492 109.242 108.800 -0.084 0.000 2.564 73 G HA2 -0.284 3.676 3.960 0.001 0.000 0.273 73 G HA3 -0.284 3.676 3.960 0.001 0.000 0.273 73 G C 0.870 175.724 174.900 -0.078 0.000 1.242 73 G CA 1.075 46.137 45.100 -0.064 0.000 0.951 73 G HN 0.800 nan 8.290 nan 0.000 0.564 74 A N -0.675 122.131 122.820 -0.025 0.000 1.978 74 A HA 0.247 4.567 4.320 0.001 0.000 0.220 74 A C 2.966 180.530 177.584 -0.034 0.000 1.170 74 A CA 3.437 55.493 52.037 0.031 0.000 0.636 74 A CB -0.955 18.056 19.000 0.019 0.000 0.810 74 A HN 2.356 nan 8.150 nan 0.000 0.448 75 A N -0.392 122.347 122.820 -0.134 0.000 2.121 75 A HA 0.248 4.569 4.320 0.001 0.000 0.218 75 A C 2.265 179.674 177.584 -0.292 0.000 1.154 75 A CA 1.523 53.366 52.037 -0.323 0.000 0.679 75 A CB -0.730 18.151 19.000 -0.197 0.000 0.795 75 A HN 1.058 nan 8.150 nan 0.000 0.458 76 A N -0.780 121.910 122.820 -0.216 0.000 2.125 76 A HA -0.034 4.286 4.320 0.001 0.000 0.219 76 A C 1.259 178.676 177.584 -0.278 0.000 1.156 76 A CA 0.443 52.332 52.037 -0.248 0.000 0.671 76 A CB -0.633 18.191 19.000 -0.294 0.000 0.794 76 A HN 0.653 nan 8.150 nan 0.000 0.459 80 S N -0.355 115.334 115.700 -0.017 0.000 2.600 80 S HA 0.656 5.127 4.470 0.001 0.000 0.300 80 S C -0.101 174.487 174.600 -0.021 0.000 1.087 80 S CA -0.643 57.535 58.200 -0.036 0.000 0.965 80 S CB 1.745 64.929 63.200 -0.027 0.000 1.089 80 S HN 1.149 nan 8.310 nan 0.000 0.496 81 V N 2.196 122.093 119.914 -0.029 0.000 2.644 81 V HA 0.318 4.438 4.120 0.001 0.000 0.305 81 V C 1.531 177.626 176.094 0.002 0.000 1.053 81 V CA 1.817 64.113 62.300 -0.007 0.000 1.186 81 V CB -0.126 31.695 31.823 -0.003 0.000 0.895 81 V HN 1.343 nan 8.190 nan 0.000 0.490 82 G N 3.694 112.499 108.800 0.009 0.000 2.241 82 G HA2 -0.196 3.764 3.960 0.001 0.000 0.244 82 G HA3 -0.196 3.764 3.960 0.001 0.000 0.244 82 G C -0.033 174.873 174.900 0.009 0.000 0.998 82 G CA 0.052 45.158 45.100 0.010 0.000 0.621 82 G HN 0.688 nan 8.290 nan 0.000 0.519 83 D N 1.126 121.532 120.400 0.010 0.000 2.443 83 D HA 0.401 5.042 4.640 0.001 0.000 0.239 83 D C 0.914 177.218 176.300 0.006 0.000 1.136 83 D CA 0.074 54.083 54.000 0.015 0.000 0.879 83 D CB 0.638 41.455 40.800 0.028 0.000 1.195 83 D HN 0.147 nan 8.370 nan 0.000 0.443 84 I N 2.585 123.157 120.570 0.004 0.000 2.331 84 I HA 0.207 4.377 4.170 0.001 0.000 0.292 84 I C 0.470 176.578 176.117 -0.014 0.000 0.998 84 I CA -0.645 60.645 61.300 -0.017 0.000 1.267 84 I CB 0.645 38.634 38.000 -0.018 0.000 1.386 84 I HN 0.090 nan 8.210 nan 0.000 0.476 85 V N 5.263 125.150 119.914 -0.046 0.000 3.102 85 V HA 0.701 4.821 4.120 0.001 0.000 0.312 85 V C -0.576 175.462 176.094 -0.093 0.000 1.135 85 V CA -0.863 61.414 62.300 -0.038 0.000 1.022 85 V CB 2.665 34.466 31.823 -0.036 0.000 1.056 85 V HN 0.465 nan 8.190 nan 0.000 0.436 86 I N 2.382 122.918 120.570 -0.056 0.000 2.433 86 I HA 0.564 4.735 4.170 0.001 0.000 0.292 86 I C -0.700 175.267 176.117 -0.248 0.000 1.001 86 I CA -0.438 60.815 61.300 -0.079 0.000 1.119 86 I CB 1.925 40.003 38.000 0.131 0.000 1.289 86 I HN 0.518 nan 8.210 nan 0.000 0.438 87 I N 5.515 125.917 120.570 -0.280 0.000 2.436 87 I HA 0.713 4.883 4.170 0.001 0.000 0.289 87 I C -0.235 175.654 176.117 -0.381 0.000 1.010 87 I CA -0.451 60.625 61.300 -0.374 0.000 1.098 87 I CB 1.844 39.695 38.000 -0.248 0.000 1.266 87 I HN 0.609 nan 8.210 nan 0.000 0.434 88 A N 4.385 126.893 122.820 -0.520 0.000 2.435 88 A HA 0.870 5.190 4.320 0.001 0.000 0.304 88 A C -0.550 176.866 177.584 -0.279 0.000 1.064 88 A CA -0.521 51.253 52.037 -0.439 0.000 0.727 88 A CB 1.966 20.592 19.000 -0.624 0.000 1.284 88 A HN 0.689 nan 8.150 nan 0.000 0.415 89 S N 0.273 115.821 115.700 -0.253 0.000 2.599 89 S HA 0.913 5.383 4.470 0.001 0.000 0.294 89 S C -1.114 173.329 174.600 -0.263 0.000 1.094 89 S CA -0.495 57.643 58.200 -0.104 0.000 0.931 89 S CB 1.081 64.257 63.200 -0.038 0.000 1.093 89 S HN 0.557 nan 8.310 nan 0.000 0.488 90 F N 0.597 120.548 119.950 0.001 0.000 2.551 90 F HA 0.695 5.222 4.527 0.000 0.000 0.316 90 F C 0.013 175.795 175.800 -0.030 0.000 1.089 90 F CA -0.712 57.294 58.000 0.010 0.000 0.915 90 F CB 2.470 41.486 39.000 0.026 0.000 1.186 90 F HN 0.707 nan 8.300 nan 0.000 0.456 91 V N -1.284 118.675 119.914 0.076 0.000 3.074 91 V HA 0.921 5.042 4.120 0.001 0.000 0.314 91 V C -0.496 175.551 176.094 -0.078 0.000 1.117 91 V CA -0.890 61.380 62.300 -0.050 0.000 1.014 91 V CB 1.503 33.213 31.823 -0.187 0.000 1.057 91 V HN 0.824 nan 8.190 nan 0.000 0.438 92 T N 0.854 115.350 114.554 -0.097 0.000 2.918 92 T HA 0.873 5.223 4.350 0.001 0.000 0.286 92 T C -0.484 174.128 174.700 -0.147 0.000 1.026 92 T CA -0.592 61.450 62.100 -0.097 0.000 1.031 92 T CB 1.638 70.476 68.868 -0.050 0.000 1.046 92 T HN 1.660 nan 8.240 nan 0.000 0.479 93 M N -0.571 118.949 119.600 -0.133 0.000 2.732 93 M HA 0.591 5.072 4.480 0.001 0.000 0.272 93 M C -3.367 172.891 176.300 -0.070 0.000 1.203 93 M CA -2.200 53.026 55.300 -0.124 0.000 0.841 93 M CB 1.322 33.803 32.600 -0.199 0.000 1.685 93 M HN 0.252 nan 8.290 nan 0.000 0.492 94 P HA 0.110 nan 4.420 nan 0.000 0.269 94 P C -0.361 176.934 177.300 -0.009 0.000 1.215 94 P CA 0.241 63.328 63.100 -0.021 0.000 0.780 94 P CB 0.480 32.173 31.700 -0.012 0.000 0.898 95 D N 1.285 121.686 120.400 0.002 0.000 2.149 95 D HA -0.266 4.374 4.640 0.001 0.000 0.194 95 D C 1.580 177.896 176.300 0.027 0.000 1.001 95 D CA 1.420 55.429 54.000 0.015 0.000 0.849 95 D CB -0.181 40.628 40.800 0.015 0.000 0.939 95 D HN 0.398 nan 8.370 nan 0.000 0.449 96 E N 0.288 120.502 120.200 0.023 0.000 2.118 96 E HA -0.222 4.128 4.350 0.001 0.000 0.195 96 E C 1.817 178.445 176.600 0.046 0.000 0.992 96 E CA 1.164 57.583 56.400 0.031 0.000 0.804 96 E CB -0.037 29.677 29.700 0.024 0.000 0.741 96 E HN 0.553 nan 8.360 nan 0.000 0.458 97 E N -0.116 120.111 120.200 0.045 0.000 2.112 97 E HA -0.043 4.307 4.350 0.001 0.000 0.190 97 E C 2.038 178.709 176.600 0.118 0.000 0.979 97 E CA 0.649 57.094 56.400 0.075 0.000 0.814 97 E CB -0.077 29.652 29.700 0.047 0.000 0.762 97 E HN 0.265 nan 8.360 nan 0.000 0.460 98 A N 1.652 124.519 122.820 0.078 0.000 2.019 98 A HA -0.188 4.133 4.320 0.001 0.000 0.219 98 A C 2.012 179.691 177.584 0.159 0.000 1.164 98 A CA 1.117 53.221 52.037 0.112 0.000 0.644 98 A CB -0.389 18.641 19.000 0.050 0.000 0.805 98 A HN 0.073 nan 8.150 nan 0.000 0.449 99 R N -0.663 119.903 120.500 0.111 0.000 2.193 99 R HA -0.077 4.264 4.340 0.001 0.000 0.229 99 R C 1.505 177.866 176.300 0.102 0.000 1.110 99 R CA 1.616 57.773 56.100 0.094 0.000 0.988 99 R CB -0.268 30.070 30.300 0.063 0.000 0.871 99 R HN 0.716 nan 8.270 nan 0.000 0.458 100 T N -3.967 110.664 114.554 0.128 0.000 3.084 100 T HA 0.038 4.388 4.350 0.001 0.000 0.270 100 T C 0.190 174.969 174.700 0.133 0.000 1.008 100 T CA -0.656 61.505 62.100 0.102 0.000 0.900 100 T CB 0.003 68.916 68.868 0.076 0.000 1.084 100 T HN 0.249 nan 8.240 nan 0.000 0.538 101 W N 2.925 124.231 121.300 0.011 0.000 2.193 101 W HA 0.291 4.951 4.660 0.000 0.000 0.338 101 W C -0.782 175.739 176.519 0.004 0.000 1.310 101 W CA -0.259 57.091 57.345 0.009 0.000 1.243 101 W CB 0.447 29.915 29.460 0.014 0.000 1.165 101 W HN 0.111 nan 8.180 nan 0.000 0.566 102 R N 5.955 125.744 120.500 -1.185 0.000 2.409 102 R HA 0.326 4.666 4.340 0.001 0.000 0.313 102 R C -2.243 173.331 176.300 -1.210 0.000 0.953 102 R CA -1.723 53.846 56.100 -0.886 0.000 0.849 102 R CB 1.730 31.707 30.300 -0.538 0.000 1.171 102 R HN 0.198 nan 8.270 nan 0.000 0.458 103 P HA 0.083 nan 4.420 nan 0.000 0.274 103 P C -0.950 176.217 177.300 -0.221 0.000 1.246 103 P CA -0.539 62.408 63.100 -0.255 0.000 0.795 103 P CB 0.644 32.311 31.700 -0.056 0.000 1.006 104 N N 0.481 119.110 118.700 -0.117 0.000 2.485 104 N HA 0.248 4.988 4.740 0.001 0.000 0.243 104 N C -1.080 174.363 175.510 -0.111 0.000 0.987 104 N CA -0.191 52.798 53.050 -0.103 0.000 0.940 104 N CB 0.772 39.229 38.487 -0.051 0.000 1.122 104 N HN 0.069 nan 8.380 nan 0.000 0.509 105 V N 1.178 121.003 119.914 -0.147 0.000 2.417 105 V HA 0.680 4.800 4.120 0.001 0.000 0.291 105 V C 0.091 175.986 176.094 -0.333 0.000 1.024 105 V CA -0.949 61.194 62.300 -0.263 0.000 0.861 105 V CB 1.362 32.987 31.823 -0.331 0.000 0.985 105 V HN 0.665 nan 8.190 nan 0.000 0.436 106 A N 4.651 127.264 122.820 -0.345 0.000 2.331 106 A HA 0.859 5.180 4.320 0.001 0.000 0.320 106 A C -1.349 175.955 177.584 -0.468 0.000 1.138 106 A CA -0.439 51.395 52.037 -0.337 0.000 0.790 106 A CB 0.720 19.614 19.000 -0.176 0.000 1.206 106 A HN 0.708 nan 8.150 nan 0.000 0.470 107 Y N 0.637 120.756 120.300 -0.303 0.000 2.387 107 Y HA 0.689 5.240 4.550 0.000 0.000 0.336 107 Y C -0.496 175.094 175.900 -0.516 0.000 1.067 107 Y CA -0.292 57.706 58.100 -0.170 0.000 1.114 107 Y CB 1.650 40.054 38.460 -0.095 0.000 1.208 107 Y HN 0.587 nan 8.280 nan 0.000 0.458 108 F N 0.515 120.517 119.950 0.086 0.000 2.588 108 F HA 0.552 5.079 4.527 0.001 0.000 0.314 108 F C -0.434 175.379 175.800 0.021 0.000 1.069 108 F CA -1.147 56.841 58.000 -0.019 0.000 0.931 108 F CB 2.235 41.149 39.000 -0.143 0.000 1.260 108 F HN 0.497 nan 8.300 nan 0.000 0.465 109 E N 0.078 120.390 120.200 0.187 0.000 2.433 109 E HA 0.723 5.073 4.350 0.001 0.000 0.273 109 E C 0.232 176.898 176.600 0.110 0.000 0.950 109 E CA -1.001 55.471 56.400 0.119 0.000 0.796 109 E CB 1.886 31.628 29.700 0.071 0.000 1.330 109 E HN 0.833 nan 8.360 nan 0.000 0.455 110 G N 1.855 110.701 108.800 0.077 0.000 2.614 110 G HA2 -0.391 3.570 3.960 0.001 0.000 0.303 110 G HA3 -0.391 3.570 3.960 0.001 0.000 0.303 110 G C -0.058 174.886 174.900 0.073 0.000 1.270 110 G CA 0.739 45.879 45.100 0.066 0.000 0.988 110 G HN 0.865 nan 8.290 nan 0.000 0.551 111 D N 1.790 122.237 120.400 0.079 0.000 2.713 111 D HA 0.331 4.971 4.640 0.001 0.000 0.229 111 D C 0.880 177.256 176.300 0.128 0.000 1.136 111 D CA 0.301 54.351 54.000 0.083 0.000 1.010 111 D CB -1.145 39.697 40.800 0.071 0.000 1.084 111 D HN 0.482 nan 8.370 nan 0.000 0.495 112 N N 1.991 120.767 118.700 0.128 0.000 2.727 112 N HA -0.186 4.554 4.740 0.001 0.000 0.249 112 N C -1.002 174.723 175.510 0.358 0.000 1.048 112 N CA 0.637 53.793 53.050 0.177 0.000 0.714 112 N CB -0.690 37.902 38.487 0.175 0.000 0.959 112 N HN 0.592 nan 8.380 nan 0.000 0.544 113 E N 0.228 120.592 120.200 0.274 0.000 2.152 113 E HA 0.164 4.515 4.350 0.001 0.000 0.285 113 E C 0.732 177.382 176.600 0.083 0.000 1.043 113 E CA -0.326 56.190 56.400 0.193 0.000 0.839 113 E CB 0.848 30.614 29.700 0.110 0.000 1.069 113 E HN 0.330 nan 8.360 nan 0.000 0.399 114 M N 3.273 122.834 119.600 -0.064 0.000 2.228 114 M HA 0.053 4.533 4.480 0.001 0.000 0.351 114 M C 0.362 176.507 176.300 -0.258 0.000 1.233 114 M CA 0.294 55.280 55.300 -0.523 0.000 1.129 114 M CB 0.492 32.814 32.600 -0.463 0.000 1.604 114 M HN 0.160 nan 8.290 nan 0.000 0.457 115 K N 0.000 120.239 120.400 -0.268 0.000 2.780 115 K HA 0.000 4.320 4.320 0.001 0.000 0.191 115 K CA 0.000 56.213 56.287 -0.123 0.000 0.838 115 K CB 0.000 32.452 32.500 -0.081 0.000 1.064 115 K HN 0.000 nan 8.250 nan 0.000 0.543