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 1is7_1_A DATA FIRST_RESID 48 DATA SEQUENCE RPRSEEDNEL NLPNLAAAYS SILRSLGEDP QRQGLLKTPW RAATAMQFFT DATA SEQUENCE KGYQETISDV LNDAIFDEDH DEMVIVKDID MFSMCEHHLV PFVGRVHIGY DATA SEQUENCE LPNKQVLGLS KLARIVEIYS RRLQVQERLT KQIAVAITEA LQPAGVGVVI DATA SEQUENCE EATHMCMVMR GVQKMNSKTV TSTMLGVFRE DPKTREEFLT LIRS 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 48 R HA 0.000 nan 4.340 nan 0.000 0.208 48 R C 0.000 176.304 176.300 0.007 0.000 0.893 48 R CA 0.000 56.102 56.100 0.003 0.000 0.921 48 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 49 P HA 0.166 nan 4.420 nan 0.000 0.271 49 P C -0.498 176.815 177.300 0.021 0.000 1.216 49 P CA -0.429 62.684 63.100 0.021 0.000 0.771 49 P CB 0.853 32.559 31.700 0.011 0.000 0.864 50 R N 1.618 122.141 120.500 0.038 0.000 2.811 50 R HA 0.254 4.653 4.340 0.098 0.000 0.265 50 R C 0.183 176.501 176.300 0.029 0.000 1.026 50 R CA 0.430 56.550 56.100 0.033 0.000 1.142 50 R CB 0.263 30.600 30.300 0.063 0.000 1.027 50 R HN 0.799 nan 8.270 nan 0.000 0.465 51 S N 0.386 116.100 115.700 0.024 0.000 2.618 51 S HA 0.210 4.739 4.470 0.098 0.000 0.277 51 S C 0.261 174.876 174.600 0.025 0.000 1.138 51 S CA -1.083 57.130 58.200 0.022 0.000 0.844 51 S CB 1.741 64.950 63.200 0.015 0.000 1.127 51 S HN 0.629 nan 8.310 nan 0.000 0.474 52 E N 1.180 121.395 120.200 0.025 0.000 2.187 52 E HA -0.235 4.174 4.350 0.098 0.000 0.199 52 E C 1.562 178.177 176.600 0.026 0.000 1.004 52 E CA 1.725 58.142 56.400 0.028 0.000 0.813 52 E CB -0.203 29.512 29.700 0.024 0.000 0.736 52 E HN 0.864 nan 8.360 nan 0.000 0.468 53 E N 0.709 120.921 120.200 0.020 0.000 2.028 53 E HA -0.182 4.226 4.350 0.098 0.000 0.191 53 E C 1.430 178.041 176.600 0.019 0.000 0.988 53 E CA 1.221 57.632 56.400 0.018 0.000 0.799 53 E CB 0.105 29.812 29.700 0.013 0.000 0.755 53 E HN 0.088 nan 8.360 nan 0.000 0.447 54 D N 0.837 121.247 120.400 0.017 0.000 2.157 54 D HA -0.220 4.479 4.640 0.098 0.000 0.191 54 D C 1.679 177.991 176.300 0.020 0.000 1.004 54 D CA 1.098 55.106 54.000 0.014 0.000 0.854 54 D CB -0.624 40.182 40.800 0.011 0.000 0.936 54 D HN 0.218 nan 8.370 nan 0.000 0.446 55 N N 0.954 119.672 118.700 0.029 0.000 2.013 55 N HA -0.149 4.650 4.740 0.098 0.000 0.195 55 N C 1.705 177.241 175.510 0.042 0.000 1.051 55 N CA 1.003 54.076 53.050 0.038 0.000 0.851 55 N CB -0.477 38.038 38.487 0.047 0.000 1.044 55 N HN 0.425 nan 8.380 nan 0.000 0.422 56 E N 0.737 120.963 120.200 0.043 0.000 2.171 56 E HA -0.137 4.272 4.350 0.098 0.000 0.197 56 E C 1.905 178.533 176.600 0.047 0.000 0.997 56 E CA 0.659 57.089 56.400 0.051 0.000 0.810 56 E CB -0.181 29.545 29.700 0.042 0.000 0.738 56 E HN 0.368 nan 8.360 nan 0.000 0.467 57 L N 0.633 121.876 121.223 0.033 0.000 2.395 57 L HA -0.034 4.365 4.340 0.098 0.000 0.218 57 L C 1.828 178.711 176.870 0.020 0.000 1.130 57 L CA 0.394 55.249 54.840 0.026 0.000 0.826 57 L CB -0.161 41.908 42.059 0.016 0.000 0.941 57 L HN 0.120 nan 8.230 nan 0.000 0.451 58 N N -0.484 118.228 118.700 0.019 0.000 2.407 58 N HA -0.001 4.798 4.740 0.098 0.000 0.182 58 N C 1.749 177.262 175.510 0.004 0.000 1.079 58 N CA 0.152 53.204 53.050 0.005 0.000 0.882 58 N CB 0.472 38.957 38.487 -0.002 0.000 1.106 58 N HN 0.100 nan 8.380 nan 0.000 0.461 59 L N 2.911 124.153 121.223 0.032 0.000 2.010 59 L HA -0.138 4.261 4.340 0.098 0.000 0.219 59 L C -0.974 175.887 176.870 -0.016 0.000 1.077 59 L CA 2.390 57.254 54.840 0.042 0.000 0.773 59 L CB -1.509 40.622 42.059 0.120 0.000 0.892 59 L HN 0.034 nan 8.230 nan 0.000 0.436 60 P HA -0.150 nan 4.420 nan 0.000 0.216 60 P C 1.244 178.481 177.300 -0.105 0.000 1.153 60 P CA 1.736 64.834 63.100 -0.004 0.000 0.858 60 P CB -0.218 31.526 31.700 0.074 0.000 0.789 61 N N -0.749 117.907 118.700 -0.072 0.000 2.120 61 N HA -0.101 4.698 4.740 0.098 0.000 0.188 61 N C 1.782 177.204 175.510 -0.146 0.000 1.024 61 N CA 1.148 54.142 53.050 -0.094 0.000 0.852 61 N CB -0.672 37.775 38.487 -0.066 0.000 1.003 61 N HN 0.188 nan 8.380 nan 0.000 0.424 62 L N 1.136 122.275 121.223 -0.139 0.000 1.994 62 L HA -0.121 4.278 4.340 0.098 0.000 0.208 62 L C 2.650 179.396 176.870 -0.207 0.000 1.071 62 L CA 1.154 55.892 54.840 -0.170 0.000 0.745 62 L CB -0.656 41.369 42.059 -0.056 0.000 0.892 62 L HN 0.088 nan 8.230 nan 0.000 0.431 63 A N 0.191 122.838 122.820 -0.288 0.000 1.927 63 A HA -0.304 4.074 4.320 0.098 0.000 0.220 63 A C 2.497 179.833 177.584 -0.413 0.000 1.185 63 A CA 2.279 53.992 52.037 -0.541 0.000 0.639 63 A CB -0.891 17.318 19.000 -1.318 0.000 0.820 63 A HN 0.460 nan 8.150 nan 0.000 0.451 64 A N -0.548 122.077 122.820 -0.324 0.000 1.930 64 A HA 0.200 4.579 4.320 0.098 0.000 0.217 64 A C 2.502 179.985 177.584 -0.168 0.000 1.175 64 A CA 2.037 53.948 52.037 -0.210 0.000 0.627 64 A CB -0.956 17.956 19.000 -0.146 0.000 0.815 64 A HN 1.121 nan 8.150 nan 0.000 0.443 65 A N -1.427 121.265 122.820 -0.213 0.000 1.898 65 A HA -0.079 4.300 4.320 0.098 0.000 0.216 65 A C 2.104 179.543 177.584 -0.241 0.000 1.181 65 A CA 1.452 53.340 52.037 -0.249 0.000 0.620 65 A CB -0.784 18.002 19.000 -0.357 0.000 0.819 65 A HN 0.626 nan 8.150 nan 0.000 0.442 66 Y N -0.602 119.630 120.300 -0.112 0.000 2.200 66 Y HA -0.144 4.450 4.550 0.072 0.000 0.290 66 Y C 3.157 179.008 175.900 -0.082 0.000 1.137 66 Y CA 1.189 59.235 58.100 -0.088 0.000 1.163 66 Y CB -0.101 38.297 38.460 -0.103 0.000 0.988 66 Y HN 0.378 nan 8.280 nan 0.000 0.518 67 S N -0.828 114.882 115.700 0.018 0.000 2.400 67 S HA -0.234 4.295 4.470 0.098 0.000 0.232 67 S C 2.322 176.923 174.600 0.002 0.000 1.025 67 S CA 1.445 59.642 58.200 -0.006 0.000 0.993 67 S CB -0.527 62.636 63.200 -0.060 0.000 0.808 67 S HN 0.462 nan 8.310 nan 0.000 0.478 68 S N 0.819 116.507 115.700 -0.019 0.000 2.345 68 S HA 0.003 4.531 4.470 0.098 0.000 0.219 68 S C 1.802 176.405 174.600 0.006 0.000 1.031 68 S CA 1.243 59.433 58.200 -0.017 0.000 0.984 68 S CB -0.584 62.590 63.200 -0.043 0.000 0.874 68 S HN 0.617 nan 8.310 nan 0.000 0.451 69 I N 1.265 121.847 120.570 0.020 0.000 2.151 69 I HA -0.205 4.024 4.170 0.098 0.000 0.243 69 I C 2.352 178.504 176.117 0.058 0.000 1.080 69 I CA 0.916 62.246 61.300 0.051 0.000 1.339 69 I CB -0.591 37.476 38.000 0.112 0.000 1.039 69 I HN 0.298 nan 8.210 nan 0.000 0.409 70 L N 0.802 122.065 121.223 0.066 0.000 1.978 70 L HA -0.268 4.130 4.340 0.098 0.000 0.218 70 L C 2.738 179.630 176.870 0.037 0.000 1.075 70 L CA 2.009 56.880 54.840 0.052 0.000 0.767 70 L CB -0.806 41.282 42.059 0.048 0.000 0.890 70 L HN 0.150 nan 8.230 nan 0.000 0.434 71 R N -1.288 119.230 120.500 0.029 0.000 2.070 71 R HA -0.118 4.281 4.340 0.098 0.000 0.233 71 R C 2.103 178.416 176.300 0.021 0.000 1.137 71 R CA 1.597 57.710 56.100 0.022 0.000 0.945 71 R CB -0.694 29.616 30.300 0.017 0.000 0.845 71 R HN 0.344 nan 8.270 nan 0.000 0.430 72 S N 1.113 116.825 115.700 0.020 0.000 2.488 72 S HA -0.099 4.429 4.470 0.098 0.000 0.246 72 S C 1.775 176.388 174.600 0.023 0.000 0.992 72 S CA 0.935 59.146 58.200 0.018 0.000 0.963 72 S CB -0.141 63.068 63.200 0.015 0.000 0.754 72 S HN 0.257 nan 8.310 nan 0.000 0.519 73 L N -0.575 120.665 121.223 0.028 0.000 2.408 73 L HA 0.280 4.679 4.340 0.098 0.000 0.215 73 L C 1.832 178.717 176.870 0.025 0.000 1.081 73 L CA 0.675 55.533 54.840 0.030 0.000 0.840 73 L CB 0.061 42.142 42.059 0.037 0.000 1.002 73 L HN 0.514 nan 8.230 nan 0.000 0.468 74 G N -0.845 107.969 108.800 0.023 0.000 2.273 74 G HA2 -0.131 3.888 3.960 0.098 0.000 0.162 74 G HA3 -0.131 3.888 3.960 0.098 0.000 0.162 74 G C 0.000 174.913 174.900 0.021 0.000 1.006 74 G CA -0.591 44.521 45.100 0.020 0.000 0.704 74 G HN 0.078 nan 8.290 nan 0.000 0.487 75 E N 0.739 120.953 120.200 0.024 0.000 2.283 75 E HA 0.441 4.850 4.350 0.098 0.000 0.267 75 E C -0.977 175.638 176.600 0.025 0.000 1.045 75 E CA -0.532 55.883 56.400 0.024 0.000 0.884 75 E CB 1.511 31.227 29.700 0.027 0.000 1.106 75 E HN 0.160 nan 8.360 nan 0.000 0.408 76 D N 2.418 122.833 120.400 0.024 0.000 2.456 76 D HA 0.208 4.907 4.640 0.098 0.000 0.219 76 D C -2.006 174.313 176.300 0.031 0.000 1.126 76 D CA -2.345 51.671 54.000 0.026 0.000 0.890 76 D CB 1.009 41.822 40.800 0.022 0.000 1.025 76 D HN -0.071 nan 8.370 nan 0.000 0.511 77 P HA -0.139 nan 4.420 nan 0.000 0.231 77 P C 0.797 178.129 177.300 0.055 0.000 1.154 77 P CA 0.855 63.984 63.100 0.047 0.000 0.762 77 P CB 0.282 32.011 31.700 0.048 0.000 0.790 78 Q N -1.517 118.309 119.800 0.044 0.000 2.376 78 Q HA 0.091 4.490 4.340 0.098 0.000 0.206 78 Q C 0.765 176.786 176.000 0.034 0.000 0.921 78 Q CA 0.317 56.145 55.803 0.042 0.000 0.911 78 Q CB -0.139 28.620 28.738 0.034 0.000 1.032 78 Q HN 0.389 nan 8.270 nan 0.000 0.510 79 R N 1.124 121.642 120.500 0.030 0.000 2.644 79 R HA -0.084 4.315 4.340 0.098 0.000 0.265 79 R C 1.782 178.096 176.300 0.024 0.000 0.985 79 R CA 0.809 56.924 56.100 0.024 0.000 1.097 79 R CB 0.051 30.364 30.300 0.022 0.000 0.931 79 R HN 0.327 nan 8.270 nan 0.000 0.419 80 Q N 2.146 121.956 119.800 0.017 0.000 2.173 80 Q HA -0.146 4.253 4.340 0.098 0.000 0.208 80 Q C 2.022 178.031 176.000 0.015 0.000 0.989 80 Q CA 2.148 57.959 55.803 0.014 0.000 0.872 80 Q CB -0.650 28.093 28.738 0.008 0.000 0.909 80 Q HN 0.918 nan 8.270 nan 0.000 0.420 81 G N -1.610 107.200 108.800 0.016 0.000 2.986 81 G HA2 0.317 4.336 3.960 0.098 0.000 0.213 81 G HA3 0.317 4.336 3.960 0.098 0.000 0.213 81 G C 1.105 176.019 174.900 0.023 0.000 1.156 81 G CA 0.531 45.641 45.100 0.016 0.000 0.763 81 G HN 0.403 nan 8.290 nan 0.000 0.547 82 L N 0.299 121.540 121.223 0.031 0.000 2.664 82 L HA 0.484 4.883 4.340 0.098 0.000 0.233 82 L C 2.301 179.210 176.870 0.066 0.000 1.113 82 L CA 0.372 55.236 54.840 0.041 0.000 0.896 82 L CB -0.018 42.062 42.059 0.036 0.000 1.163 82 L HN 0.087 nan 8.230 nan 0.000 0.497 83 L N -0.524 120.740 121.223 0.068 0.000 1.970 83 L HA -0.270 4.129 4.340 0.098 0.000 0.212 83 L C 2.009 178.978 176.870 0.165 0.000 1.071 83 L CA 1.668 56.568 54.840 0.100 0.000 0.751 83 L CB -0.433 41.663 42.059 0.062 0.000 0.889 83 L HN 0.176 nan 8.230 nan 0.000 0.432 84 K N -1.011 119.465 120.400 0.126 0.000 2.486 84 K HA -0.022 4.356 4.320 0.098 0.000 0.194 84 K C 1.887 178.615 176.600 0.214 0.000 1.033 84 K CA 0.680 57.072 56.287 0.176 0.000 1.004 84 K CB -0.071 32.469 32.500 0.067 0.000 0.798 84 K HN 0.271 nan 8.250 nan 0.000 0.495 85 T N 1.796 116.429 114.554 0.131 0.000 2.607 85 T HA -0.138 4.271 4.350 0.098 0.000 0.267 85 T C -0.998 173.729 174.700 0.045 0.000 1.049 85 T CA 1.407 63.544 62.100 0.063 0.000 1.162 85 T CB -0.972 67.910 68.868 0.023 0.000 0.863 85 T HN 0.113 nan 8.240 nan 0.000 0.424 86 P HA -0.142 nan 4.420 nan 0.000 0.217 86 P C 1.161 178.381 177.300 -0.133 0.000 1.148 86 P CA 1.094 64.160 63.100 -0.056 0.000 0.834 86 P CB -0.101 31.496 31.700 -0.172 0.000 0.783 87 W N -0.664 120.647 121.300 0.018 0.000 2.480 87 W HA 0.060 4.778 4.660 0.096 0.000 0.299 87 W C 2.391 178.892 176.519 -0.030 0.000 1.187 87 W CA 0.878 58.228 57.345 0.009 0.000 1.347 87 W CB -0.789 28.670 29.460 -0.001 0.000 1.121 87 W HN -0.053 nan 8.180 nan 0.000 0.533 88 R N 0.363 120.958 120.500 0.159 0.000 2.081 88 R HA -0.127 4.271 4.340 0.098 0.000 0.235 88 R C 2.379 178.626 176.300 -0.089 0.000 1.131 88 R CA 1.734 57.848 56.100 0.023 0.000 0.960 88 R CB -0.834 29.467 30.300 0.001 0.000 0.856 88 R HN 0.008 nan 8.270 nan 0.000 0.436 89 A N 1.129 123.845 122.820 -0.173 0.000 1.933 89 A HA -0.125 4.254 4.320 0.098 0.000 0.218 89 A C 2.334 179.709 177.584 -0.347 0.000 1.175 89 A CA 1.750 53.529 52.037 -0.431 0.000 0.628 89 A CB -0.552 17.962 19.000 -0.809 0.000 0.814 89 A HN 0.415 nan 8.150 nan 0.000 0.444 90 A N -1.069 121.706 122.820 -0.075 0.000 1.897 90 A HA -0.011 4.368 4.320 0.098 0.000 0.215 90 A C 2.287 179.890 177.584 0.032 0.000 1.181 90 A CA 2.081 54.190 52.037 0.120 0.000 0.620 90 A CB -1.147 17.897 19.000 0.073 0.000 0.821 90 A HN 0.426 nan 8.150 nan 0.000 0.443 91 T N 0.558 115.112 114.554 0.000 0.000 2.746 91 T HA -0.020 4.389 4.350 0.098 0.000 0.267 91 T C 2.211 176.851 174.700 -0.099 0.000 1.039 91 T CA 1.517 63.610 62.100 -0.011 0.000 1.142 91 T CB -0.458 68.410 68.868 -0.000 0.000 0.866 91 T HN 0.571 nan 8.240 nan 0.000 0.444 92 A N 1.746 124.436 122.820 -0.217 0.000 1.858 92 A HA -0.080 4.299 4.320 0.098 0.000 0.216 92 A C 2.246 179.403 177.584 -0.712 0.000 1.190 92 A CA 1.953 53.692 52.037 -0.496 0.000 0.617 92 A CB -0.756 17.943 19.000 -0.503 0.000 0.827 92 A HN 0.412 nan 8.150 nan 0.000 0.443 93 M N -0.072 119.314 119.600 -0.357 0.000 2.435 93 M HA -0.147 4.391 4.480 0.098 0.000 0.262 93 M C 1.834 178.133 176.300 -0.001 0.000 1.065 93 M CA 1.552 56.791 55.300 -0.102 0.000 1.076 93 M CB -0.573 32.127 32.600 0.167 0.000 1.403 93 M HN 0.534 nan 8.290 nan 0.000 0.454 94 Q N -1.867 117.923 119.800 -0.016 0.000 2.204 94 Q HA -0.055 4.344 4.340 0.098 0.000 0.198 94 Q C 1.875 177.914 176.000 0.065 0.000 0.946 94 Q CA 1.132 56.968 55.803 0.055 0.000 0.859 94 Q CB -0.249 28.527 28.738 0.063 0.000 0.946 94 Q HN 0.598 nan 8.270 nan 0.000 0.474 95 F N 0.582 120.456 119.950 -0.127 0.000 2.186 95 F HA -0.123 4.452 4.527 0.080 0.000 0.299 95 F C 1.528 177.379 175.800 0.085 0.000 1.090 95 F CA 1.257 59.214 58.000 -0.071 0.000 1.307 95 F CB -0.226 38.681 39.000 -0.156 0.000 1.019 95 F HN -0.023 nan 8.300 nan 0.000 0.489 96 F N -0.076 119.823 119.950 -0.086 0.000 2.365 96 F HA -0.124 4.470 4.527 0.112 0.000 0.300 96 F C 1.745 177.436 175.800 -0.181 0.000 1.090 96 F CA 0.856 58.756 58.000 -0.166 0.000 1.408 96 F CB -0.394 38.603 39.000 -0.005 0.000 1.060 96 F HN 0.071 nan 8.300 nan 0.000 0.534 97 T N -2.863 111.731 114.554 0.067 0.000 3.252 97 T HA 0.096 4.505 4.350 0.098 0.000 0.286 97 T C 1.005 175.687 174.700 -0.029 0.000 1.013 97 T CA -0.577 61.535 62.100 0.021 0.000 0.914 97 T CB -0.231 68.805 68.868 0.281 0.000 1.131 97 T HN 0.311 nan 8.240 nan 0.000 0.529 98 K N 0.964 121.298 120.400 -0.111 0.000 2.574 98 K HA 0.171 4.550 4.320 0.098 0.000 0.193 98 K C 2.000 178.523 176.600 -0.128 0.000 1.035 98 K CA 0.744 56.982 56.287 -0.081 0.000 0.982 98 K CB -0.505 31.932 32.500 -0.105 0.000 0.795 98 K HN 0.303 nan 8.250 nan 0.000 0.491 99 G N 0.364 109.013 108.800 -0.251 0.000 2.511 99 G HA2 -0.164 3.855 3.960 0.098 0.000 0.217 99 G HA3 -0.164 3.855 3.960 0.098 0.000 0.217 99 G C 0.882 175.620 174.900 -0.271 0.000 1.133 99 G CA 0.121 45.037 45.100 -0.306 0.000 0.792 99 G HN 0.377 nan 8.290 nan 0.000 0.539 100 Y N 1.179 121.431 120.300 -0.079 0.000 2.333 100 Y HA -0.120 4.444 4.550 0.023 0.000 0.290 100 Y C 2.813 178.677 175.900 -0.060 0.000 1.144 100 Y CA 1.206 59.268 58.100 -0.063 0.000 1.228 100 Y CB 0.126 38.568 38.460 -0.031 0.000 0.985 100 Y HN 0.353 nan 8.280 nan 0.000 0.542 101 Q N 0.909 120.761 119.800 0.087 0.000 2.247 101 Q HA 0.184 4.583 4.340 0.098 0.000 0.234 101 Q C -0.721 175.275 176.000 -0.007 0.000 0.899 101 Q CA 0.271 56.098 55.803 0.040 0.000 0.951 101 Q CB -0.085 28.677 28.738 0.040 0.000 1.057 101 Q HN 0.450 nan 8.270 nan 0.000 0.444 102 E N 0.643 120.819 120.200 -0.041 0.000 2.433 102 E HA 0.439 4.848 4.350 0.098 0.000 0.278 102 E C -1.226 175.310 176.600 -0.105 0.000 0.976 102 E CA -0.726 55.630 56.400 -0.074 0.000 0.793 102 E CB 2.222 31.861 29.700 -0.102 0.000 1.311 102 E HN 0.342 nan 8.360 nan 0.000 0.460 103 T N -1.993 112.505 114.554 -0.093 0.000 2.923 103 T HA 0.339 4.747 4.350 0.098 0.000 0.311 103 T C 0.800 175.459 174.700 -0.067 0.000 1.183 103 T CA -0.797 61.250 62.100 -0.089 0.000 1.020 103 T CB 1.061 69.906 68.868 -0.038 0.000 1.165 103 T HN 0.630 nan 8.240 nan 0.000 0.482 104 I N 1.366 121.913 120.570 -0.038 0.000 2.381 104 I HA -0.248 3.981 4.170 0.098 0.000 0.255 104 I C 2.069 178.186 176.117 -0.000 0.000 1.140 104 I CA 1.726 63.033 61.300 0.012 0.000 1.404 104 I CB -0.215 37.834 38.000 0.082 0.000 1.075 104 I HN 0.792 nan 8.210 nan 0.000 0.433 105 S N 1.053 116.750 115.700 -0.005 0.000 2.359 105 S HA -0.233 4.296 4.470 0.098 0.000 0.224 105 S C 1.504 176.095 174.600 -0.015 0.000 1.035 105 S CA 1.769 59.963 58.200 -0.009 0.000 1.018 105 S CB -0.539 62.657 63.200 -0.008 0.000 0.876 105 S HN 0.581 nan 8.310 nan 0.000 0.448 106 D N 1.050 121.439 120.400 -0.018 0.000 2.158 106 D HA -0.100 4.599 4.640 0.098 0.000 0.197 106 D C 2.006 178.296 176.300 -0.016 0.000 0.995 106 D CA 1.108 55.097 54.000 -0.018 0.000 0.846 106 D CB -0.381 40.407 40.800 -0.021 0.000 0.941 106 D HN 0.324 nan 8.370 nan 0.000 0.456 107 V N 0.813 120.717 119.914 -0.015 0.000 2.278 107 V HA -0.098 4.081 4.120 0.098 0.000 0.238 107 V C 1.957 178.040 176.094 -0.019 0.000 1.039 107 V CA 0.254 62.548 62.300 -0.011 0.000 1.017 107 V CB -0.664 31.157 31.823 -0.003 0.000 0.657 107 V HN 0.065 nan 8.190 nan 0.000 0.462 108 L N 1.675 122.887 121.223 -0.019 0.000 4.555 108 L HA -0.428 3.971 4.340 0.098 0.000 0.054 108 L C 2.418 179.258 176.870 -0.050 0.000 2.553 108 L CA 2.682 57.504 54.840 -0.030 0.000 1.897 108 L CB -1.042 41.002 42.059 -0.026 0.000 2.513 108 L HN 0.756 nan 8.230 nan 0.000 0.740 109 N N -0.442 118.223 118.700 -0.057 0.000 2.247 109 N HA -0.247 4.552 4.740 0.098 0.000 0.189 109 N C 1.197 176.639 175.510 -0.114 0.000 1.009 109 N CA 2.052 55.052 53.050 -0.084 0.000 0.872 109 N CB -1.163 37.283 38.487 -0.068 0.000 0.980 109 N HN 0.688 nan 8.380 nan 0.000 0.436 110 D N 1.093 121.443 120.400 -0.084 0.000 2.254 110 D HA -0.107 4.592 4.640 0.098 0.000 0.201 110 D C 0.310 176.527 176.300 -0.138 0.000 0.998 110 D CA 1.577 55.526 54.000 -0.085 0.000 0.885 110 D CB -0.025 40.750 40.800 -0.041 0.000 0.915 110 D HN 0.606 nan 8.370 nan 0.000 0.460 111 A N 0.453 123.172 122.820 -0.168 0.000 3.158 111 A HA 0.456 4.835 4.320 0.098 0.000 0.302 111 A C -0.646 176.767 177.584 -0.285 0.000 1.162 111 A CA -0.496 51.378 52.037 -0.271 0.000 0.824 111 A CB 0.347 19.373 19.000 0.042 0.000 1.322 111 A HN 0.140 nan 8.150 nan 0.000 0.510 112 I N 1.587 121.845 120.570 -0.520 0.000 2.503 112 I HA 0.714 4.942 4.170 0.098 0.000 0.282 112 I C -1.766 174.126 176.117 -0.374 0.000 1.059 112 I CA -0.813 60.339 61.300 -0.247 0.000 1.081 112 I CB 0.719 38.642 38.000 -0.129 0.000 1.210 112 I HN 0.311 nan 8.210 nan 0.000 0.450 113 F N 4.579 124.542 119.950 0.020 0.000 2.432 113 F HA 0.501 5.087 4.527 0.097 0.000 0.329 113 F C 0.270 176.091 175.800 0.035 0.000 1.076 113 F CA -0.814 57.200 58.000 0.025 0.000 1.018 113 F CB 0.701 39.715 39.000 0.024 0.000 1.201 113 F HN 0.298 nan 8.300 nan 0.000 0.489 114 D N 1.390 121.916 120.400 0.211 0.000 2.317 114 D HA 0.184 4.883 4.640 0.098 0.000 0.234 114 D C 0.127 176.512 176.300 0.141 0.000 1.112 114 D CA 0.196 54.281 54.000 0.141 0.000 0.840 114 D CB 1.681 42.535 40.800 0.090 0.000 1.078 114 D HN 0.586 nan 8.370 nan 0.000 0.486 115 E N 1.210 121.491 120.200 0.135 0.000 2.758 115 E HA 0.019 4.428 4.350 0.098 0.000 0.215 115 E C -0.642 176.030 176.600 0.120 0.000 0.985 115 E CA -0.391 56.072 56.400 0.106 0.000 1.102 115 E CB -0.019 29.726 29.700 0.074 0.000 1.042 115 E HN 0.423 nan 8.360 nan 0.000 0.480 116 D N 0.494 120.965 120.400 0.119 0.000 2.740 116 D HA -0.286 4.413 4.640 0.098 0.000 0.231 116 D C -1.151 175.243 176.300 0.156 0.000 1.194 116 D CA 0.898 54.964 54.000 0.109 0.000 0.673 116 D CB -1.022 39.825 40.800 0.079 0.000 0.995 116 D HN 0.385 nan 8.370 nan 0.000 0.411 117 H N 0.227 119.328 119.070 0.051 0.000 2.524 117 H HA 0.546 5.160 4.556 0.098 0.000 0.353 117 H C -0.102 175.254 175.328 0.048 0.000 1.136 117 H CA -0.444 55.630 56.048 0.043 0.000 1.193 117 H CB 1.312 31.101 29.762 0.045 0.000 1.558 117 H HN 0.200 nan 8.280 nan 0.000 0.515 118 D N 1.358 121.517 120.400 -0.401 0.000 2.692 118 D HA 0.161 4.860 4.640 0.098 0.000 0.290 118 D C -0.567 175.556 176.300 -0.295 0.000 1.455 118 D CA -0.379 53.483 54.000 -0.230 0.000 0.796 118 D CB 0.289 41.026 40.800 -0.105 0.000 1.131 118 D HN 0.408 nan 8.370 nan 0.000 0.467 119 E N 0.329 120.199 120.200 -0.551 0.000 2.277 119 E HA 0.305 4.714 4.350 0.098 0.000 0.266 119 E C -0.367 176.161 176.600 -0.120 0.000 0.901 119 E CA -1.279 54.947 56.400 -0.290 0.000 0.782 119 E CB 2.251 31.790 29.700 -0.267 0.000 1.228 119 E HN 0.151 nan 8.360 nan 0.000 0.424 120 M N 2.246 121.813 119.600 -0.055 0.000 2.243 120 M HA -0.038 4.501 4.480 0.098 0.000 0.365 120 M C -1.201 175.073 176.300 -0.043 0.000 1.327 120 M CA 0.533 55.815 55.300 -0.031 0.000 0.918 120 M CB 0.207 32.806 32.600 -0.001 0.000 1.894 120 M HN 0.210 nan 8.290 nan 0.000 0.473 121 V N 7.363 127.139 119.914 -0.230 0.000 2.540 121 V HA 0.578 4.757 4.120 0.098 0.000 0.302 121 V C -0.280 175.676 176.094 -0.230 0.000 1.035 121 V CA -0.651 61.484 62.300 -0.276 0.000 0.873 121 V CB 1.954 33.468 31.823 -0.515 0.000 0.992 121 V HN 0.768 nan 8.190 nan 0.000 0.428 122 I N 4.147 124.700 120.570 -0.028 0.000 2.582 122 I HA 0.612 4.841 4.170 0.098 0.000 0.292 122 I C -1.136 175.048 176.117 0.113 0.000 1.066 122 I CA -0.917 60.446 61.300 0.106 0.000 1.053 122 I CB 2.512 40.634 38.000 0.203 0.000 1.241 122 I HN 0.264 nan 8.210 nan 0.000 0.421 123 V N 6.006 126.018 119.914 0.163 0.000 2.482 123 V HA 0.427 4.606 4.120 0.098 0.000 0.295 123 V C -0.411 175.793 176.094 0.183 0.000 1.026 123 V CA -0.671 61.714 62.300 0.141 0.000 0.856 123 V CB 1.748 33.650 31.823 0.131 0.000 1.001 123 V HN 0.796 nan 8.190 nan 0.000 0.424 124 K N 1.815 122.320 120.400 0.174 0.000 2.395 124 K HA 0.705 5.084 4.320 0.098 0.000 0.245 124 K C -0.733 176.003 176.600 0.226 0.000 1.017 124 K CA -0.804 55.655 56.287 0.287 0.000 0.852 124 K CB 1.780 34.412 32.500 0.221 0.000 1.311 124 K HN 0.352 nan 8.250 nan 0.000 0.452 125 D N 0.461 121.062 120.400 0.336 0.000 2.699 125 D HA -0.154 4.545 4.640 0.098 0.000 0.239 125 D C -0.759 175.549 176.300 0.014 0.000 1.136 125 D CA 0.883 54.969 54.000 0.144 0.000 0.668 125 D CB -1.171 39.706 40.800 0.129 0.000 1.060 125 D HN 0.503 nan 8.370 nan 0.000 0.429 126 I N 1.232 121.768 120.570 -0.057 0.000 2.322 126 I HA 0.047 4.276 4.170 0.098 0.000 0.292 126 I C 0.896 176.915 176.117 -0.164 0.000 1.060 126 I CA -0.404 60.852 61.300 -0.075 0.000 1.309 126 I CB 0.708 38.671 38.000 -0.062 0.000 1.415 126 I HN -0.189 nan 8.210 nan 0.000 0.492 127 D N 7.797 128.098 120.400 -0.165 0.000 2.424 127 D HA 0.337 5.036 4.640 0.098 0.000 0.244 127 D C -0.160 175.788 176.300 -0.586 0.000 1.134 127 D CA 0.301 54.100 54.000 -0.335 0.000 0.881 127 D CB 1.251 41.914 40.800 -0.229 0.000 1.191 127 D HN 0.364 nan 8.370 nan 0.000 0.445 128 M N 0.412 119.492 119.600 -0.867 0.000 2.484 128 M HA 0.676 5.214 4.480 0.098 0.000 0.289 128 M C -2.024 173.569 176.300 -1.179 0.000 1.206 128 M CA -0.752 54.009 55.300 -0.898 0.000 0.892 128 M CB 1.801 34.148 32.600 -0.423 0.000 1.712 128 M HN 0.046 nan 8.290 nan 0.000 0.462 129 F N 0.048 119.850 119.950 -0.246 0.000 2.556 129 F HA 0.905 5.490 4.527 0.096 0.000 0.314 129 F C 0.083 175.589 175.800 -0.491 0.000 1.106 129 F CA -0.691 57.098 58.000 -0.351 0.000 0.911 129 F CB 2.116 40.957 39.000 -0.265 0.000 1.190 129 F HN 0.885 nan 8.300 nan 0.000 0.448 130 S N 1.977 117.311 115.700 -0.610 0.000 2.671 130 S HA 0.775 5.304 4.470 0.098 0.000 0.277 130 S C -1.534 172.677 174.600 -0.648 0.000 1.165 130 S CA -0.726 57.038 58.200 -0.727 0.000 0.822 130 S CB 1.490 64.032 63.200 -1.097 0.000 1.150 130 S HN 0.505 nan 8.310 nan 0.000 0.479 131 M N 1.958 121.379 119.600 -0.298 0.000 2.294 131 M HA 0.362 4.901 4.480 0.098 0.000 0.335 131 M C -0.508 175.946 176.300 0.256 0.000 1.079 131 M CA -0.431 54.862 55.300 -0.011 0.000 0.982 131 M CB 0.887 33.523 32.600 0.060 0.000 1.651 131 M HN 0.790 nan 8.290 nan 0.000 0.437 132 C N 4.740 124.248 119.300 0.346 0.000 2.555 132 C HA 0.114 4.633 4.460 0.098 0.000 0.385 132 C C 1.736 176.857 174.990 0.219 0.000 1.296 132 C CA -0.181 59.036 59.018 0.333 0.000 1.757 132 C CB -0.891 27.046 27.740 0.328 0.000 2.445 132 C HN 1.010 nan 8.230 nan 0.000 0.571 133 E N 2.428 122.712 120.200 0.141 0.000 2.338 133 E HA -0.203 4.206 4.350 0.098 0.000 0.197 133 E C 0.972 177.719 176.600 0.245 0.000 1.007 133 E CA 1.471 57.973 56.400 0.170 0.000 0.849 133 E CB -0.187 29.610 29.700 0.161 0.000 0.774 133 E HN 0.956 nan 8.360 nan 0.000 0.506 134 H N -0.917 118.214 119.070 0.101 0.000 2.431 134 H HA 0.085 4.700 4.556 0.097 0.000 0.295 134 H C 0.914 176.130 175.328 -0.187 0.000 1.038 134 H CA 1.103 57.129 56.048 -0.037 0.000 1.360 134 H CB 0.272 30.016 29.762 -0.031 0.000 1.433 134 H HN 0.319 nan 8.280 nan 0.000 0.536 135 H N -0.705 118.487 119.070 0.203 0.000 3.058 135 H HA 0.252 4.865 4.556 0.096 0.000 0.266 135 H C 0.355 175.767 175.328 0.140 0.000 1.135 135 H CA -0.082 56.054 56.048 0.146 0.000 1.174 135 H CB 0.840 30.679 29.762 0.129 0.000 1.581 135 H HN 0.037 nan 8.280 nan 0.000 0.553 136 L N 0.563 121.939 121.223 0.256 0.000 3.865 136 L HA -0.195 4.204 4.340 0.098 0.000 0.408 136 L C -0.955 176.042 176.870 0.212 0.000 1.209 136 L CA 0.019 54.990 54.840 0.218 0.000 0.940 136 L CB -1.648 40.526 42.059 0.192 0.000 1.971 136 L HN 0.068 nan 8.230 nan 0.000 0.899 137 V N -0.104 119.940 119.914 0.217 0.000 2.581 137 V HA 0.562 4.741 4.120 0.098 0.000 0.303 137 V C -1.679 174.498 176.094 0.139 0.000 1.041 137 V CA -1.199 61.196 62.300 0.159 0.000 0.907 137 V CB 2.031 33.938 31.823 0.139 0.000 0.994 137 V HN -0.042 nan 8.190 nan 0.000 0.442 138 P HA 0.382 nan 4.420 nan 0.000 0.279 138 P C -1.300 176.032 177.300 0.053 0.000 1.252 138 P CA -0.294 62.779 63.100 -0.046 0.000 0.811 138 P CB 0.935 32.490 31.700 -0.241 0.000 1.035 139 F N -0.229 119.630 119.950 -0.150 0.000 2.507 139 F HA 0.607 5.195 4.527 0.102 0.000 0.328 139 F C -1.055 174.607 175.800 -0.230 0.000 1.136 139 F CA -1.457 56.378 58.000 -0.274 0.000 0.930 139 F CB 0.842 39.469 39.000 -0.621 0.000 1.166 139 F HN -0.055 nan 8.300 nan 0.000 0.436 140 V N 3.425 123.287 119.914 -0.087 0.000 2.612 140 V HA 1.010 5.189 4.120 0.098 0.000 0.301 140 V C 0.310 176.336 176.094 -0.114 0.000 1.046 140 V CA 0.027 62.253 62.300 -0.123 0.000 0.946 140 V CB 0.867 32.687 31.823 -0.006 0.000 1.003 140 V HN 1.299 nan 8.190 nan 0.000 0.459 141 G N 3.476 112.154 108.800 -0.203 0.000 2.450 141 G HA2 0.547 4.566 3.960 0.098 0.000 0.273 141 G HA3 0.547 4.566 3.960 0.098 0.000 0.273 141 G C -1.554 173.209 174.900 -0.228 0.000 1.221 141 G CA -0.921 44.086 45.100 -0.154 0.000 0.900 141 G HN 0.540 nan 8.290 nan 0.000 0.483 142 R N -1.210 119.172 120.500 -0.196 0.000 2.795 142 R HA 0.708 5.107 4.340 0.098 0.000 0.275 142 R C -1.363 174.694 176.300 -0.405 0.000 0.981 142 R CA -0.718 55.214 56.100 -0.280 0.000 0.917 142 R CB 2.754 32.926 30.300 -0.213 0.000 1.202 142 R HN 0.350 nan 8.270 nan 0.000 0.469 143 V N 2.706 122.357 119.914 -0.438 0.000 2.555 143 V HA 0.405 4.584 4.120 0.098 0.000 0.302 143 V C -0.624 175.190 176.094 -0.467 0.000 1.038 143 V CA -0.848 61.222 62.300 -0.383 0.000 0.887 143 V CB 1.755 33.473 31.823 -0.175 0.000 0.991 143 V HN 0.683 nan 8.190 nan 0.000 0.434 144 H N 4.700 123.813 119.070 0.072 0.000 2.529 144 H HA 0.671 5.287 4.556 0.100 0.000 0.348 144 H C -0.874 174.597 175.328 0.237 0.000 1.079 144 H CA -0.526 55.600 56.048 0.130 0.000 1.198 144 H CB 2.298 32.113 29.762 0.088 0.000 1.521 144 H HN 0.461 nan 8.280 nan 0.000 0.514 145 I N 1.211 121.989 120.570 0.347 0.000 2.647 145 I HA 0.559 4.788 4.170 0.098 0.000 0.295 145 I C 0.237 176.495 176.117 0.235 0.000 1.078 145 I CA -0.711 60.732 61.300 0.238 0.000 1.048 145 I CB 2.667 40.748 38.000 0.135 0.000 1.239 145 I HN 0.643 nan 8.210 nan 0.000 0.421 146 G N 4.094 112.829 108.800 -0.107 0.000 2.706 146 G HA2 0.742 4.761 3.960 0.098 0.000 0.297 146 G HA3 0.742 4.761 3.960 0.098 0.000 0.297 146 G C -2.000 172.680 174.900 -0.367 0.000 1.403 146 G CA -0.471 44.498 45.100 -0.218 0.000 0.954 146 G HN 0.619 nan 8.290 nan 0.000 0.500 147 Y N -1.032 119.183 120.300 -0.142 0.000 2.592 147 Y HA 0.697 5.306 4.550 0.099 0.000 0.334 147 Y C -1.613 174.377 175.900 0.150 0.000 1.136 147 Y CA -1.675 56.343 58.100 -0.137 0.000 1.042 147 Y CB 1.483 39.849 38.460 -0.157 0.000 1.325 147 Y HN 0.456 nan 8.280 nan 0.000 0.457 148 L N 5.327 126.755 121.223 0.341 0.000 2.287 148 L HA 0.437 4.836 4.340 0.098 0.000 0.280 148 L C -2.280 174.727 176.870 0.229 0.000 1.055 148 L CA -2.026 52.939 54.840 0.208 0.000 0.863 148 L CB 1.447 43.619 42.059 0.188 0.000 1.245 148 L HN 0.470 nan 8.230 nan 0.000 0.432 149 P HA -0.068 nan 4.420 nan 0.000 0.267 149 P C -0.795 176.585 177.300 0.134 0.000 1.200 149 P CA 0.015 63.278 63.100 0.271 0.000 0.772 149 P CB 0.781 32.674 31.700 0.323 0.000 0.855 150 N N 1.780 120.548 118.700 0.113 0.000 2.914 150 N HA 0.085 4.884 4.740 0.098 0.000 0.304 150 N C 0.141 175.692 175.510 0.069 0.000 1.727 150 N CA -0.438 52.652 53.050 0.068 0.000 0.986 150 N CB -0.076 38.442 38.487 0.051 0.000 1.297 150 N HN 0.225 nan 8.380 nan 0.000 0.490 151 K N -0.927 119.525 120.400 0.086 0.000 3.695 151 K HA -0.231 4.148 4.320 0.098 0.000 0.416 151 K C -0.480 176.192 176.600 0.120 0.000 0.459 151 K CA 1.467 57.811 56.287 0.094 0.000 1.825 151 K CB -0.804 31.735 32.500 0.065 0.000 0.891 151 K HN 0.453 nan 8.250 nan 0.000 0.469 152 Q N 0.914 120.779 119.800 0.108 0.000 2.267 152 Q HA 0.456 4.855 4.340 0.098 0.000 0.255 152 Q C -0.538 175.559 176.000 0.162 0.000 0.923 152 Q CA -0.380 55.488 55.803 0.110 0.000 0.925 152 Q CB 1.815 30.585 28.738 0.054 0.000 1.195 152 Q HN 0.042 nan 8.270 nan 0.000 0.417 153 V N 3.124 123.154 119.914 0.194 0.000 2.919 153 V HA 0.481 4.660 4.120 0.098 0.000 0.316 153 V C -0.394 175.821 176.094 0.202 0.000 1.077 153 V CA -0.917 61.539 62.300 0.261 0.000 0.977 153 V CB 2.079 34.058 31.823 0.259 0.000 1.039 153 V HN 0.641 nan 8.190 nan 0.000 0.441 154 L N 1.609 122.940 121.223 0.179 0.000 2.322 154 L HA 0.728 5.127 4.340 0.098 0.000 0.281 154 L C 0.679 177.670 176.870 0.201 0.000 1.014 154 L CA -0.391 54.520 54.840 0.118 0.000 0.815 154 L CB 1.552 43.571 42.059 -0.068 0.000 1.247 154 L HN 0.847 nan 8.230 nan 0.000 0.421 155 G N 3.196 112.156 108.800 0.266 0.000 2.491 155 G HA2 0.208 4.227 3.960 0.098 0.000 0.242 155 G HA3 0.208 4.227 3.960 0.098 0.000 0.242 155 G C 0.914 175.895 174.900 0.136 0.000 1.266 155 G CA -0.496 44.745 45.100 0.234 0.000 0.844 155 G HN 0.734 nan 8.290 nan 0.000 0.571 156 L N 1.445 122.723 121.223 0.092 0.000 1.971 156 L HA -0.204 4.195 4.340 0.098 0.000 0.215 156 L C 3.201 180.113 176.870 0.071 0.000 1.072 156 L CA 1.957 56.842 54.840 0.075 0.000 0.758 156 L CB -0.722 41.367 42.059 0.051 0.000 0.889 156 L HN 0.566 nan 8.230 nan 0.000 0.433 157 S N -0.326 115.416 115.700 0.070 0.000 2.372 157 S HA -0.235 4.294 4.470 0.098 0.000 0.227 157 S C 1.945 176.580 174.600 0.059 0.000 1.044 157 S CA 1.556 59.793 58.200 0.062 0.000 1.050 157 S CB -0.231 63.008 63.200 0.064 0.000 0.901 157 S HN 0.239 nan 8.310 nan 0.000 0.447 158 K N 1.127 121.569 120.400 0.070 0.000 2.032 158 K HA 0.036 4.415 4.320 0.098 0.000 0.209 158 K C 1.961 178.585 176.600 0.039 0.000 1.048 158 K CA 0.745 57.063 56.287 0.051 0.000 0.927 158 K CB -0.917 31.616 32.500 0.055 0.000 0.712 158 K HN 0.246 nan 8.250 nan 0.000 0.441 159 L N 0.495 121.746 121.223 0.047 0.000 2.012 159 L HA -0.119 4.280 4.340 0.098 0.000 0.210 159 L C 1.974 178.867 176.870 0.037 0.000 1.073 159 L CA 2.193 57.056 54.840 0.037 0.000 0.748 159 L CB -1.004 41.091 42.059 0.060 0.000 0.891 159 L HN 0.186 nan 8.230 nan 0.000 0.431 160 A N -0.653 122.192 122.820 0.042 0.000 1.940 160 A HA -0.258 4.121 4.320 0.098 0.000 0.219 160 A C 2.539 180.142 177.584 0.030 0.000 1.176 160 A CA 1.863 53.921 52.037 0.035 0.000 0.631 160 A CB -0.653 18.371 19.000 0.041 0.000 0.814 160 A HN 0.511 nan 8.150 nan 0.000 0.446 161 R N -0.353 120.165 120.500 0.031 0.000 2.075 161 R HA -0.051 4.347 4.340 0.098 0.000 0.232 161 R C 1.958 178.269 176.300 0.019 0.000 1.126 161 R CA 1.514 57.625 56.100 0.019 0.000 0.963 161 R CB -0.369 29.941 30.300 0.017 0.000 0.858 161 R HN 0.592 nan 8.270 nan 0.000 0.435 162 I N 0.210 120.805 120.570 0.042 0.000 2.163 162 I HA -0.292 3.937 4.170 0.098 0.000 0.243 162 I C 2.193 178.394 176.117 0.140 0.000 1.085 162 I CA 1.243 62.601 61.300 0.098 0.000 1.347 162 I CB -0.303 37.748 38.000 0.086 0.000 1.044 162 I HN 0.052 nan 8.210 nan 0.000 0.408 163 V N 0.743 120.700 119.914 0.072 0.000 2.343 163 V HA -0.280 3.899 4.120 0.098 0.000 0.247 163 V C 2.504 178.614 176.094 0.027 0.000 1.051 163 V CA 2.175 64.504 62.300 0.049 0.000 1.036 163 V CB -0.671 31.150 31.823 -0.004 0.000 0.654 163 V HN 0.430 nan 8.190 nan 0.000 0.451 164 E N 0.586 120.788 120.200 0.003 0.000 2.051 164 E HA -0.196 4.213 4.350 0.098 0.000 0.192 164 E C 2.006 178.555 176.600 -0.085 0.000 0.991 164 E CA 1.600 57.982 56.400 -0.031 0.000 0.799 164 E CB -0.358 29.332 29.700 -0.016 0.000 0.748 164 E HN 0.577 nan 8.360 nan 0.000 0.449 165 I N -0.310 120.198 120.570 -0.103 0.000 2.151 165 I HA -0.319 3.910 4.170 0.098 0.000 0.243 165 I C 1.664 177.570 176.117 -0.351 0.000 1.080 165 I CA 1.525 62.674 61.300 -0.251 0.000 1.339 165 I CB -0.291 37.507 38.000 -0.336 0.000 1.039 165 I HN 0.242 nan 8.210 nan 0.000 0.409 166 Y N 0.006 120.242 120.300 -0.107 0.000 2.517 166 Y HA -0.062 4.552 4.550 0.107 0.000 0.281 166 Y C 2.730 178.551 175.900 -0.132 0.000 1.125 166 Y CA 0.776 58.809 58.100 -0.111 0.000 1.283 166 Y CB -0.183 38.239 38.460 -0.065 0.000 1.042 166 Y HN 0.192 nan 8.280 nan 0.000 0.547 167 S N -0.196 115.496 115.700 -0.015 0.000 2.458 167 S HA 0.037 4.565 4.470 0.098 0.000 0.223 167 S C 1.066 175.563 174.600 -0.172 0.000 1.019 167 S CA -0.047 58.096 58.200 -0.095 0.000 0.937 167 S CB -0.105 63.022 63.200 -0.122 0.000 0.788 167 S HN 0.198 nan 8.310 nan 0.000 0.511 168 R N 2.887 123.268 120.500 -0.197 0.000 4.138 168 R HA 0.380 4.778 4.340 0.098 0.000 0.206 168 R C -0.036 176.071 176.300 -0.322 0.000 1.667 168 R CA -0.010 55.947 56.100 -0.239 0.000 1.481 168 R CB -0.645 29.489 30.300 -0.277 0.000 1.388 168 R HN 0.677 nan 8.270 nan 0.000 0.776 169 R N -1.183 119.141 120.500 -0.293 0.000 2.828 169 R HA 0.231 4.630 4.340 0.098 0.000 0.280 169 R C -1.203 175.051 176.300 -0.078 0.000 1.020 169 R CA -1.000 54.840 56.100 -0.433 0.000 0.855 169 R CB 0.447 30.090 30.300 -1.096 0.000 1.278 169 R HN 0.041 nan 8.270 nan 0.000 0.495 170 L N 2.131 123.447 121.223 0.155 0.000 2.513 170 L HA 0.152 4.551 4.340 0.098 0.000 0.272 170 L C 0.106 177.081 176.870 0.175 0.000 1.187 170 L CA 0.339 55.301 54.840 0.203 0.000 0.895 170 L CB 0.130 42.346 42.059 0.261 0.000 1.147 170 L HN 0.545 nan 8.230 nan 0.000 0.483 171 Q N 2.445 122.360 119.800 0.192 0.000 2.615 171 Q HA 0.629 5.028 4.340 0.098 0.000 0.298 171 Q C -1.373 174.735 176.000 0.180 0.000 1.023 171 Q CA -0.716 55.210 55.803 0.205 0.000 0.768 171 Q CB 3.149 32.031 28.738 0.241 0.000 1.500 171 Q HN 0.336 nan 8.270 nan 0.000 0.441 172 V N 1.531 121.509 119.914 0.106 0.000 2.623 172 V HA 0.134 4.313 4.120 0.098 0.000 0.304 172 V C 1.040 177.130 176.094 -0.006 0.000 1.054 172 V CA -0.267 62.000 62.300 -0.054 0.000 0.882 172 V CB 1.816 33.598 31.823 -0.068 0.000 1.002 172 V HN 0.770 nan 8.190 nan 0.000 0.424 173 Q N 2.170 121.885 119.800 -0.141 0.000 2.096 173 Q HA -0.284 4.114 4.340 0.098 0.000 0.208 173 Q C 1.580 177.584 176.000 0.007 0.000 0.993 173 Q CA 2.661 58.439 55.803 -0.042 0.000 0.862 173 Q CB 0.279 28.939 28.738 -0.131 0.000 0.915 173 Q HN 0.884 nan 8.270 nan 0.000 0.416 174 E N -0.127 120.059 120.200 -0.023 0.000 2.085 174 E HA -0.210 4.199 4.350 0.098 0.000 0.194 174 E C 1.854 178.455 176.600 0.001 0.000 0.994 174 E CA 1.315 57.710 56.400 -0.008 0.000 0.801 174 E CB -0.208 29.485 29.700 -0.012 0.000 0.743 174 E HN 0.243 nan 8.360 nan 0.000 0.453 175 R N 0.187 120.694 120.500 0.011 0.000 2.066 175 R HA -0.109 4.290 4.340 0.098 0.000 0.232 175 R C 2.270 178.570 176.300 0.000 0.000 1.131 175 R CA 1.081 57.189 56.100 0.014 0.000 0.955 175 R CB -0.372 29.953 30.300 0.042 0.000 0.851 175 R HN 0.227 nan 8.270 nan 0.000 0.432 176 L N 0.984 122.232 121.223 0.041 0.000 2.079 176 L HA -0.160 4.239 4.340 0.098 0.000 0.210 176 L C 1.867 178.717 176.870 -0.033 0.000 1.081 176 L CA 2.103 56.964 54.840 0.034 0.000 0.752 176 L CB -0.799 41.333 42.059 0.122 0.000 0.896 176 L HN 0.160 nan 8.230 nan 0.000 0.433 177 T N -0.551 113.996 114.554 -0.012 0.000 2.674 177 T HA -0.245 4.164 4.350 0.098 0.000 0.265 177 T C 1.923 176.579 174.700 -0.074 0.000 1.039 177 T CA 1.902 63.986 62.100 -0.028 0.000 1.150 177 T CB -0.233 68.636 68.868 0.001 0.000 0.864 177 T HN 0.313 nan 8.240 nan 0.000 0.427 178 K N 0.659 121.016 120.400 -0.072 0.000 2.057 178 K HA -0.117 4.262 4.320 0.098 0.000 0.207 178 K C 2.555 179.052 176.600 -0.171 0.000 1.049 178 K CA 1.254 57.485 56.287 -0.094 0.000 0.931 178 K CB -0.042 32.421 32.500 -0.062 0.000 0.714 178 K HN 0.403 nan 8.250 nan 0.000 0.440 179 Q N 0.126 119.777 119.800 -0.248 0.000 2.084 179 Q HA -0.141 4.257 4.340 0.098 0.000 0.202 179 Q C 2.116 177.752 176.000 -0.606 0.000 0.978 179 Q CA 1.579 57.083 55.803 -0.499 0.000 0.844 179 Q CB -0.093 28.197 28.738 -0.747 0.000 0.898 179 Q HN 0.381 nan 8.270 nan 0.000 0.426 180 I N 0.632 120.940 120.570 -0.436 0.000 2.286 180 I HA -0.252 3.977 4.170 0.098 0.000 0.248 180 I C 2.426 178.422 176.117 -0.201 0.000 1.115 180 I CA 0.851 61.982 61.300 -0.282 0.000 1.392 180 I CB -0.434 37.481 38.000 -0.141 0.000 1.065 180 I HN 0.152 nan 8.210 nan 0.000 0.418 181 A N 0.546 123.258 122.820 -0.180 0.000 1.902 181 A HA -0.132 4.247 4.320 0.098 0.000 0.217 181 A C 2.434 179.924 177.584 -0.157 0.000 1.181 181 A CA 1.662 53.603 52.037 -0.160 0.000 0.623 181 A CB -0.879 18.040 19.000 -0.136 0.000 0.818 181 A HN 0.233 nan 8.150 nan 0.000 0.443 182 V N -0.225 119.592 119.914 -0.162 0.000 2.379 182 V HA -0.183 3.996 4.120 0.098 0.000 0.245 182 V C 3.038 179.060 176.094 -0.121 0.000 1.044 182 V CA 1.693 63.915 62.300 -0.130 0.000 1.036 182 V CB -1.141 30.611 31.823 -0.118 0.000 0.664 182 V HN 0.607 nan 8.190 nan 0.000 0.453 183 A N 0.093 122.821 122.820 -0.154 0.000 1.940 183 A HA -0.198 4.181 4.320 0.098 0.000 0.219 183 A C 2.157 179.693 177.584 -0.080 0.000 1.176 183 A CA 2.015 54.005 52.037 -0.078 0.000 0.631 183 A CB -0.538 18.438 19.000 -0.039 0.000 0.814 183 A HN 0.533 nan 8.150 nan 0.000 0.446 184 I N -0.541 119.955 120.570 -0.122 0.000 2.353 184 I HA -0.171 4.058 4.170 0.098 0.000 0.248 184 I C 2.398 178.416 176.117 -0.166 0.000 1.119 184 I CA 1.554 62.755 61.300 -0.164 0.000 1.417 184 I CB -0.591 37.286 38.000 -0.206 0.000 1.078 184 I HN 0.248 nan 8.210 nan 0.000 0.421 185 T N 0.265 114.738 114.554 -0.134 0.000 2.788 185 T HA -0.154 4.254 4.350 0.098 0.000 0.268 185 T C 1.680 176.333 174.700 -0.078 0.000 1.044 185 T CA 1.293 63.330 62.100 -0.105 0.000 1.139 185 T CB -0.223 68.593 68.868 -0.086 0.000 0.867 185 T HN 0.445 nan 8.240 nan 0.000 0.454 186 E N 1.188 121.347 120.200 -0.068 0.000 2.112 186 E HA 0.135 4.544 4.350 0.098 0.000 0.190 186 E C 2.212 178.783 176.600 -0.049 0.000 0.979 186 E CA 0.675 57.047 56.400 -0.046 0.000 0.814 186 E CB -0.079 29.604 29.700 -0.029 0.000 0.762 186 E HN 0.445 nan 8.360 nan 0.000 0.460 187 A N 0.295 123.076 122.820 -0.064 0.000 2.238 187 A HA 0.117 4.496 4.320 0.098 0.000 0.208 187 A C 1.562 179.095 177.584 -0.085 0.000 1.177 187 A CA 0.514 52.511 52.037 -0.067 0.000 0.804 187 A CB 0.068 19.027 19.000 -0.068 0.000 0.823 187 A HN 0.165 nan 8.150 nan 0.000 0.482 188 L N -3.583 117.584 121.223 -0.092 0.000 3.617 188 L HA 0.111 4.509 4.340 0.098 0.000 0.336 188 L C -0.003 176.838 176.870 -0.049 0.000 1.141 188 L CA -0.202 54.585 54.840 -0.088 0.000 1.225 188 L CB 0.326 42.283 42.059 -0.171 0.000 1.725 188 L HN 0.231 nan 8.230 nan 0.000 0.621 189 Q N 1.165 120.939 119.800 -0.045 0.000 2.423 189 Q HA -0.156 4.242 4.340 0.098 0.000 0.332 189 Q C -2.292 173.707 176.000 -0.003 0.000 1.355 189 Q CA 0.399 56.189 55.803 -0.021 0.000 0.947 189 Q CB -1.278 27.454 28.738 -0.011 0.000 1.189 189 Q HN 0.305 nan 8.270 nan 0.000 0.418 190 P HA 0.218 nan 4.420 nan 0.000 0.278 190 P C -0.047 177.285 177.300 0.054 0.000 1.258 190 P CA 0.089 63.217 63.100 0.046 0.000 0.811 190 P CB 1.268 33.001 31.700 0.056 0.000 1.063 191 A N 0.733 123.603 122.820 0.083 0.000 2.168 191 A HA 0.374 4.753 4.320 0.098 0.000 0.215 191 A C 1.056 178.706 177.584 0.109 0.000 1.152 191 A CA 1.321 53.404 52.037 0.077 0.000 0.716 191 A CB -1.015 18.026 19.000 0.069 0.000 0.794 191 A HN 0.806 nan 8.150 nan 0.000 0.465 192 G N -2.653 106.232 108.800 0.141 0.000 2.387 192 G HA2 0.503 4.522 3.960 0.098 0.000 0.294 192 G HA3 0.503 4.522 3.960 0.098 0.000 0.294 192 G C -1.608 173.284 174.900 -0.012 0.000 1.509 192 G CA 0.226 45.437 45.100 0.184 0.000 0.806 192 G HN 1.177 nan 8.290 nan 0.000 0.546 193 V N -0.505 119.163 119.914 -0.410 0.000 3.000 193 V HA 0.946 5.125 4.120 0.098 0.000 0.300 193 V C -0.328 175.054 176.094 -1.187 0.000 1.251 193 V CA 0.534 62.336 62.300 -0.832 0.000 0.972 193 V CB 2.024 33.638 31.823 -0.348 0.000 1.065 193 V HN 2.116 nan 8.190 nan 0.000 0.431 194 G N 3.447 111.383 108.800 -1.441 0.000 2.620 194 G HA2 0.728 4.747 3.960 0.098 0.000 0.301 194 G HA3 0.728 4.747 3.960 0.098 0.000 0.301 194 G C -1.884 172.759 174.900 -0.427 0.000 1.347 194 G CA -0.601 43.968 45.100 -0.885 0.000 0.971 194 G HN 1.151 nan 8.290 nan 0.000 0.488 195 V N 0.686 120.562 119.914 -0.064 0.000 2.733 195 V HA 0.644 4.823 4.120 0.098 0.000 0.306 195 V C -0.676 175.530 176.094 0.186 0.000 1.084 195 V CA -0.678 61.670 62.300 0.080 0.000 0.905 195 V CB 1.828 33.641 31.823 -0.016 0.000 1.010 195 V HN 0.673 nan 8.190 nan 0.000 0.424 196 V N 5.659 125.721 119.914 0.247 0.000 2.709 196 V HA 0.611 4.790 4.120 0.098 0.000 0.308 196 V C -0.654 175.506 176.094 0.111 0.000 1.062 196 V CA -0.422 62.000 62.300 0.203 0.000 0.901 196 V CB 2.207 34.183 31.823 0.255 0.000 1.003 196 V HN 0.730 nan 8.190 nan 0.000 0.425 197 I N 4.024 124.633 120.570 0.065 0.000 2.545 197 I HA 0.544 4.773 4.170 0.098 0.000 0.292 197 I C -0.544 175.594 176.117 0.034 0.000 1.040 197 I CA -0.510 60.791 61.300 0.001 0.000 1.068 197 I CB 2.322 40.330 38.000 0.013 0.000 1.251 197 I HN 0.801 nan 8.210 nan 0.000 0.424 198 E N 5.775 125.980 120.200 0.009 0.000 2.224 198 E HA 0.860 5.269 4.350 0.098 0.000 0.265 198 E C -1.424 175.184 176.600 0.014 0.000 0.878 198 E CA -0.942 55.482 56.400 0.040 0.000 0.759 198 E CB 2.572 32.317 29.700 0.075 0.000 1.164 198 E HN 0.612 nan 8.360 nan 0.000 0.414 199 A N 2.399 125.239 122.820 0.033 0.000 2.587 199 A HA 0.671 5.050 4.320 0.098 0.000 0.293 199 A C -0.821 176.765 177.584 0.003 0.000 1.087 199 A CA -0.820 51.219 52.037 0.004 0.000 0.692 199 A CB 2.193 21.217 19.000 0.041 0.000 1.291 199 A HN 0.491 nan 8.150 nan 0.000 0.407 200 T N 1.951 116.490 114.554 -0.025 0.000 2.795 200 T HA 0.467 4.876 4.350 0.098 0.000 0.282 200 T C -0.768 173.906 174.700 -0.045 0.000 0.980 200 T CA -0.075 62.033 62.100 0.014 0.000 1.012 200 T CB 0.153 69.034 68.868 0.022 0.000 0.936 200 T HN 0.498 nan 8.240 nan 0.000 0.457 201 H N 4.070 123.164 119.070 0.040 0.000 2.597 201 H HA 0.217 4.832 4.556 0.098 0.000 0.303 201 H C 0.782 176.120 175.328 0.017 0.000 1.057 201 H CA -0.427 55.644 56.048 0.039 0.000 1.261 201 H CB 1.368 31.096 29.762 -0.057 0.000 1.397 201 H HN 0.559 nan 8.280 nan 0.000 0.461 202 M N 2.464 122.128 119.600 0.108 0.000 2.435 202 M HA -0.135 4.404 4.480 0.098 0.000 0.262 202 M C 1.976 178.291 176.300 0.025 0.000 1.065 202 M CA 1.039 56.374 55.300 0.058 0.000 1.076 202 M CB -0.036 32.593 32.600 0.049 0.000 1.403 202 M HN 0.663 nan 8.290 nan 0.000 0.454 203 C N -1.497 117.802 119.300 -0.001 0.000 2.509 203 C HA 0.286 4.805 4.460 0.098 0.000 0.301 203 C C 1.616 176.534 174.990 -0.119 0.000 1.317 203 C CA -0.315 58.619 59.018 -0.140 0.000 1.667 203 C CB -1.476 26.021 27.740 -0.405 0.000 1.717 203 C HN 0.689 nan 8.230 nan 0.000 0.595 204 M N -1.152 118.428 119.600 -0.034 0.000 2.163 204 M HA 0.171 4.710 4.480 0.098 0.000 0.356 204 M C 1.196 177.496 176.300 0.001 0.000 0.863 204 M CA 0.400 55.687 55.300 -0.022 0.000 1.113 204 M CB 0.603 33.196 32.600 -0.012 0.000 2.038 204 M HN 0.219 nan 8.290 nan 0.000 0.691 205 V N 0.934 120.855 119.914 0.012 0.000 2.283 205 V HA -0.134 4.045 4.120 0.098 0.000 0.239 205 V C 2.068 178.169 176.094 0.011 0.000 1.035 205 V CA 1.748 64.058 62.300 0.017 0.000 1.018 205 V CB -0.381 31.456 31.823 0.024 0.000 0.658 205 V HN 0.436 nan 8.190 nan 0.000 0.459 206 M N -0.914 118.692 119.600 0.010 0.000 2.191 206 M HA 0.055 4.594 4.480 0.098 0.000 0.262 206 M C 1.456 177.760 176.300 0.006 0.000 1.083 206 M CA 1.258 56.565 55.300 0.012 0.000 1.154 206 M CB -0.225 32.385 32.600 0.017 0.000 1.344 206 M HN 0.154 nan 8.290 nan 0.000 0.431 207 R N -0.296 120.200 120.500 -0.005 0.000 2.697 207 R HA 0.283 4.682 4.340 0.098 0.000 0.262 207 R C 1.276 177.568 176.300 -0.013 0.000 1.255 207 R CA 0.425 56.518 56.100 -0.011 0.000 1.136 207 R CB -0.319 29.958 30.300 -0.039 0.000 1.169 207 R HN 0.477 nan 8.270 nan 0.000 0.594 208 G N -1.082 107.712 108.800 -0.011 0.000 2.746 208 G HA2 -0.390 3.629 3.960 0.098 0.000 0.236 208 G HA3 -0.390 3.629 3.960 0.098 0.000 0.236 208 G C 0.631 175.531 174.900 0.001 0.000 1.172 208 G CA 1.145 46.241 45.100 -0.007 0.000 0.736 208 G HN 0.711 nan 8.290 nan 0.000 0.519 209 V N -3.470 116.445 119.914 0.002 0.000 6.801 209 V HA 0.341 4.520 4.120 0.098 0.000 0.070 209 V C -0.934 175.164 176.094 0.006 0.000 0.950 209 V CA 1.842 64.145 62.300 0.005 0.000 0.738 209 V CB -0.161 31.665 31.823 0.005 0.000 0.625 209 V HN 1.424 nan 8.190 nan 0.000 0.760 210 Q N 1.347 121.151 119.800 0.006 0.000 3.775 210 Q HA 0.318 4.716 4.340 0.098 0.000 0.163 210 Q C -1.460 174.545 176.000 0.008 0.000 0.819 210 Q CA 0.031 55.839 55.803 0.008 0.000 0.893 210 Q CB 0.741 29.484 28.738 0.009 0.000 1.515 210 Q HN 0.835 nan 8.270 nan 0.000 0.482 211 K N 2.906 123.311 120.400 0.009 0.000 3.206 211 K HA 0.299 4.678 4.320 0.098 0.000 0.180 211 K C 0.941 177.551 176.600 0.018 0.000 1.088 211 K CA -0.144 56.149 56.287 0.011 0.000 0.872 211 K CB 0.624 33.128 32.500 0.007 0.000 0.976 211 K HN 0.360 nan 8.250 nan 0.000 0.564 212 M N 0.404 120.015 119.600 0.019 0.000 2.557 212 M HA -0.056 4.482 4.480 0.098 0.000 0.259 212 M C 0.877 177.191 176.300 0.024 0.000 1.086 212 M CA 1.489 56.803 55.300 0.024 0.000 1.096 212 M CB -0.054 32.559 32.600 0.021 0.000 1.424 212 M HN 0.419 nan 8.290 nan 0.000 0.488 213 N N -0.177 118.535 118.700 0.019 0.000 2.106 213 N HA -0.109 4.690 4.740 0.098 0.000 0.188 213 N C 0.638 176.161 175.510 0.022 0.000 1.029 213 N CA 0.656 53.717 53.050 0.018 0.000 0.848 213 N CB -0.075 38.420 38.487 0.013 0.000 1.007 213 N HN 0.275 nan 8.380 nan 0.000 0.423 214 S N 0.844 116.558 115.700 0.023 0.000 2.571 214 S HA -0.039 4.490 4.470 0.098 0.000 0.298 214 S C -0.279 174.347 174.600 0.043 0.000 1.280 214 S CA 0.483 58.699 58.200 0.027 0.000 1.052 214 S CB 0.305 63.519 63.200 0.023 0.000 0.799 214 S HN 0.092 nan 8.310 nan 0.000 0.501 215 K N 2.259 122.685 120.400 0.043 0.000 2.468 215 K HA 0.473 4.852 4.320 0.098 0.000 0.252 215 K C -1.069 175.568 176.600 0.062 0.000 0.932 215 K CA -0.421 55.900 56.287 0.057 0.000 0.794 215 K CB 2.204 34.728 32.500 0.041 0.000 1.241 215 K HN 0.557 nan 8.250 nan 0.000 0.428 216 T N 1.764 116.376 114.554 0.096 0.000 2.771 216 T HA 0.479 4.888 4.350 0.098 0.000 0.281 216 T C -0.849 173.889 174.700 0.064 0.000 0.982 216 T CA -0.653 61.493 62.100 0.076 0.000 0.978 216 T CB 0.956 69.889 68.868 0.107 0.000 0.930 216 T HN 0.159 nan 8.240 nan 0.000 0.447 217 V N 4.288 124.227 119.914 0.042 0.000 2.448 217 V HA 0.726 4.905 4.120 0.098 0.000 0.295 217 V C 0.315 176.433 176.094 0.040 0.000 1.025 217 V CA -0.816 61.512 62.300 0.046 0.000 0.859 217 V CB 1.616 33.464 31.823 0.042 0.000 0.988 217 V HN 1.109 nan 8.190 nan 0.000 0.431 218 T N 0.821 115.403 114.554 0.048 0.000 2.906 218 T HA 0.869 5.277 4.350 0.098 0.000 0.295 218 T C -0.469 174.267 174.700 0.061 0.000 1.061 218 T CA -0.638 61.486 62.100 0.041 0.000 1.000 218 T CB 2.056 70.940 68.868 0.027 0.000 1.103 218 T HN 0.874 nan 8.240 nan 0.000 0.486 219 S N 0.293 116.029 115.700 0.060 0.000 2.579 219 S HA 0.811 5.340 4.470 0.098 0.000 0.272 219 S C -1.151 173.485 174.600 0.059 0.000 1.141 219 S CA -0.888 57.363 58.200 0.085 0.000 0.843 219 S CB 1.888 65.163 63.200 0.125 0.000 1.122 219 S HN 0.896 nan 8.310 nan 0.000 0.468 220 T N 3.071 117.657 114.554 0.053 0.000 3.011 220 T HA 0.520 4.929 4.350 0.098 0.000 0.303 220 T C -1.082 173.621 174.700 0.005 0.000 0.997 220 T CA -0.583 61.526 62.100 0.015 0.000 1.007 220 T CB 1.092 69.945 68.868 -0.025 0.000 1.017 220 T HN 0.625 nan 8.240 nan 0.000 0.443 221 M N 4.561 124.179 119.600 0.030 0.000 2.181 221 M HA 0.531 5.070 4.480 0.098 0.000 0.323 221 M C -1.021 175.294 176.300 0.025 0.000 1.004 221 M CA -0.514 54.815 55.300 0.048 0.000 0.941 221 M CB 1.289 33.981 32.600 0.153 0.000 1.579 221 M HN 0.433 nan 8.290 nan 0.000 0.427 222 L N 1.511 122.718 121.223 -0.026 0.000 2.354 222 L HA 0.917 5.316 4.340 0.098 0.000 0.269 222 L C 0.957 177.855 176.870 0.047 0.000 1.005 222 L CA -0.514 54.320 54.840 -0.010 0.000 0.819 222 L CB 1.929 43.951 42.059 -0.062 0.000 1.311 222 L HN 0.949 nan 8.230 nan 0.000 0.423 223 G N 1.131 109.965 108.800 0.057 0.000 2.509 223 G HA2 -0.290 3.728 3.960 0.098 0.000 0.259 223 G HA3 -0.290 3.728 3.960 0.098 0.000 0.259 223 G C 0.790 175.759 174.900 0.115 0.000 1.169 223 G CA 0.354 45.502 45.100 0.081 0.000 0.953 223 G HN 0.868 nan 8.290 nan 0.000 0.563 224 V N -2.249 117.748 119.914 0.138 0.000 2.594 224 V HA 0.060 4.239 4.120 0.098 0.000 0.253 224 V C 2.516 178.667 176.094 0.095 0.000 1.069 224 V CA 2.833 65.184 62.300 0.085 0.000 1.082 224 V CB -1.014 30.832 31.823 0.038 0.000 0.680 224 V HN 0.626 nan 8.190 nan 0.000 0.469 225 F N 0.568 120.504 119.950 -0.024 0.000 2.408 225 F HA -0.010 4.577 4.527 0.100 0.000 0.300 225 F C 2.730 178.532 175.800 0.004 0.000 1.090 225 F CA 1.902 59.888 58.000 -0.024 0.000 1.427 225 F CB -0.097 38.857 39.000 -0.077 0.000 1.070 225 F HN 0.093 nan 8.300 nan 0.000 0.549 226 R N 0.068 120.673 120.500 0.174 0.000 2.146 226 R HA -0.020 4.379 4.340 0.098 0.000 0.206 226 R C 1.746 178.084 176.300 0.065 0.000 1.049 226 R CA 0.721 56.885 56.100 0.106 0.000 1.029 226 R CB 0.118 30.464 30.300 0.077 0.000 0.949 226 R HN 0.086 nan 8.270 nan 0.000 0.471 227 E N 0.672 120.903 120.200 0.052 0.000 2.190 227 E HA -0.061 4.348 4.350 0.098 0.000 0.191 227 E C -0.225 176.382 176.600 0.012 0.000 0.978 227 E CA 0.574 56.991 56.400 0.028 0.000 0.839 227 E CB -0.077 29.638 29.700 0.024 0.000 0.787 227 E HN 0.214 nan 8.360 nan 0.000 0.473 228 D N 1.921 122.320 120.400 -0.001 0.000 2.428 228 D HA 0.070 4.769 4.640 0.098 0.000 0.221 228 D C -1.553 174.727 176.300 -0.033 0.000 1.123 228 D CA -2.397 51.588 54.000 -0.025 0.000 0.869 228 D CB 1.380 42.151 40.800 -0.048 0.000 1.032 228 D HN -0.202 nan 8.370 nan 0.000 0.506 229 P HA -0.211 nan 4.420 nan 0.000 0.218 229 P C 0.998 178.281 177.300 -0.028 0.000 1.148 229 P CA 0.874 63.968 63.100 -0.011 0.000 0.822 229 P CB 0.417 32.115 31.700 -0.004 0.000 0.784 230 K N -0.326 120.049 120.400 -0.041 0.000 2.057 230 K HA -0.047 4.332 4.320 0.098 0.000 0.207 230 K C 2.230 178.780 176.600 -0.082 0.000 1.049 230 K CA 1.407 57.663 56.287 -0.051 0.000 0.931 230 K CB -1.530 30.941 32.500 -0.049 0.000 0.714 230 K HN 0.182 nan 8.250 nan 0.000 0.440 231 T N 0.982 115.455 114.554 -0.135 0.000 2.777 231 T HA -0.106 4.303 4.350 0.098 0.000 0.266 231 T C 1.980 176.523 174.700 -0.261 0.000 1.040 231 T CA 1.059 63.001 62.100 -0.263 0.000 1.141 231 T CB -0.023 68.602 68.868 -0.404 0.000 0.868 231 T HN 0.261 nan 8.240 nan 0.000 0.444 232 R N 0.857 121.274 120.500 -0.138 0.000 2.081 232 R HA -0.109 4.289 4.340 0.098 0.000 0.235 232 R C 2.283 178.631 176.300 0.080 0.000 1.131 232 R CA 1.625 57.746 56.100 0.035 0.000 0.960 232 R CB -0.077 30.266 30.300 0.071 0.000 0.856 232 R HN 0.484 nan 8.270 nan 0.000 0.436 233 E N -0.012 120.195 120.200 0.012 0.000 2.051 233 E HA -0.237 4.172 4.350 0.098 0.000 0.192 233 E C 1.896 178.489 176.600 -0.011 0.000 0.991 233 E CA 1.509 57.907 56.400 -0.003 0.000 0.799 233 E CB -0.057 29.633 29.700 -0.017 0.000 0.748 233 E HN 0.427 nan 8.360 nan 0.000 0.449 234 E N 0.210 120.401 120.200 -0.015 0.000 2.118 234 E HA -0.235 4.174 4.350 0.098 0.000 0.195 234 E C 1.857 178.481 176.600 0.039 0.000 0.992 234 E CA 0.959 57.354 56.400 -0.009 0.000 0.804 234 E CB -0.140 29.542 29.700 -0.030 0.000 0.741 234 E HN 0.220 nan 8.360 nan 0.000 0.458 235 F N 1.310 121.215 119.950 -0.076 0.000 2.146 235 F HA -0.083 4.502 4.527 0.097 0.000 0.298 235 F C 1.795 177.610 175.800 0.025 0.000 1.096 235 F CA 1.296 59.302 58.000 0.009 0.000 1.275 235 F CB -0.327 38.734 39.000 0.102 0.000 1.008 235 F HN 0.015 nan 8.300 nan 0.000 0.480 236 L N -0.721 120.345 121.223 -0.262 0.000 2.217 236 L HA -0.163 4.236 4.340 0.098 0.000 0.211 236 L C 2.263 178.989 176.870 -0.241 0.000 1.107 236 L CA 1.391 56.026 54.840 -0.342 0.000 0.783 236 L CB -1.014 40.952 42.059 -0.154 0.000 0.919 236 L HN 0.151 nan 8.230 nan 0.000 0.442 237 T N 0.001 114.468 114.554 -0.145 0.000 2.732 237 T HA -0.090 4.319 4.350 0.098 0.000 0.261 237 T C 1.765 176.391 174.700 -0.122 0.000 1.040 237 T CA 0.794 62.828 62.100 -0.109 0.000 1.145 237 T CB -0.069 68.762 68.868 -0.063 0.000 0.866 237 T HN 0.019 nan 8.240 nan 0.000 0.427 238 L N 1.620 122.782 121.223 -0.101 0.000 2.447 238 L HA 0.040 4.439 4.340 0.098 0.000 0.225 238 L C 2.039 178.833 176.870 -0.127 0.000 1.148 238 L CA 1.299 56.094 54.840 -0.075 0.000 0.808 238 L CB -1.068 40.992 42.059 0.002 0.000 0.928 238 L HN 0.512 nan 8.230 nan 0.000 0.448 239 I N -5.168 115.250 120.570 -0.253 0.000 3.939 239 I HA 0.067 4.296 4.170 0.098 0.000 0.313 239 I C 2.472 178.392 176.117 -0.329 0.000 1.274 239 I CA -0.019 61.081 61.300 -0.334 0.000 1.301 239 I CB -0.228 37.445 38.000 -0.545 0.000 1.105 239 I HN -0.032 nan 8.210 nan 0.000 0.427 240 R N 1.929 122.271 120.500 -0.262 0.000 2.179 240 R HA -0.209 4.190 4.340 0.098 0.000 0.238 240 R C 1.643 177.853 176.300 -0.149 0.000 1.119 240 R CA 2.329 58.315 56.100 -0.190 0.000 0.915 240 R CB -0.510 29.709 30.300 -0.135 0.000 0.870 240 R HN 0.518 nan 8.270 nan 0.000 0.432 241 S N 0.000 115.632 115.700 -0.113 0.000 2.498 241 S HA 0.000 4.529 4.470 0.098 0.000 0.327 241 S CA 0.000 58.152 58.200 -0.080 0.000 1.107 241 S CB 0.000 63.166 63.200 -0.057 0.000 0.593 241 S HN 0.000 nan 8.310 nan 0.000 0.517