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 1is8_1_J 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 GXXKMNSKTV 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 0.004 0.000 0.921 48 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 49 P HA 0.172 nan 4.420 nan 0.000 0.271 49 P C -0.610 176.702 177.300 0.019 0.000 1.218 49 P CA -0.482 62.632 63.100 0.023 0.000 0.780 49 P CB 0.785 32.494 31.700 0.014 0.000 0.901 50 R N 1.145 121.665 120.500 0.033 0.000 2.698 50 R HA 0.233 4.601 4.340 0.047 0.000 0.266 50 R C 0.334 176.647 176.300 0.020 0.000 1.026 50 R CA 0.212 56.327 56.100 0.025 0.000 1.102 50 R CB 0.286 30.615 30.300 0.049 0.000 0.978 50 R HN 0.766 nan 8.270 nan 0.000 0.436 51 S N 1.290 116.999 115.700 0.014 0.000 2.638 51 S HA 0.234 4.733 4.470 0.047 0.000 0.302 51 S C 0.441 175.050 174.600 0.016 0.000 1.096 51 S CA -1.034 57.173 58.200 0.012 0.000 0.953 51 S CB 1.824 65.029 63.200 0.008 0.000 1.107 51 S HN 0.631 nan 8.310 nan 0.000 0.503 52 E N 0.853 121.062 120.200 0.015 0.000 2.209 52 E HA -0.166 4.212 4.350 0.047 0.000 0.196 52 E C 1.636 178.248 176.600 0.020 0.000 0.993 52 E CA 1.148 57.559 56.400 0.019 0.000 0.819 52 E CB -0.173 29.537 29.700 0.017 0.000 0.745 52 E HN 0.879 nan 8.360 nan 0.000 0.477 53 E N 0.725 120.935 120.200 0.016 0.000 2.047 53 E HA -0.181 4.197 4.350 0.047 0.000 0.191 53 E C 1.237 177.848 176.600 0.017 0.000 0.987 53 E CA 1.163 57.572 56.400 0.015 0.000 0.799 53 E CB 0.144 29.851 29.700 0.011 0.000 0.752 53 E HN 0.081 nan 8.360 nan 0.000 0.449 54 D N 0.800 121.209 120.400 0.014 0.000 2.133 54 D HA -0.193 4.475 4.640 0.047 0.000 0.195 54 D C 1.677 177.989 176.300 0.020 0.000 0.997 54 D CA 1.053 55.060 54.000 0.012 0.000 0.840 54 D CB -0.539 40.265 40.800 0.007 0.000 0.947 54 D HN 0.216 nan 8.370 nan 0.000 0.452 55 N N 0.914 119.630 118.700 0.028 0.000 2.084 55 N HA -0.136 4.632 4.740 0.047 0.000 0.190 55 N C 1.672 177.210 175.510 0.046 0.000 1.030 55 N CA 0.856 53.929 53.050 0.039 0.000 0.849 55 N CB -0.306 38.207 38.487 0.043 0.000 1.012 55 N HN 0.460 nan 8.380 nan 0.000 0.423 56 E N 0.678 120.903 120.200 0.042 0.000 2.077 56 E HA -0.062 4.316 4.350 0.047 0.000 0.193 56 E C 2.027 178.657 176.600 0.049 0.000 0.989 56 E CA 0.610 57.039 56.400 0.049 0.000 0.800 56 E CB -0.132 29.590 29.700 0.037 0.000 0.746 56 E HN 0.320 nan 8.360 nan 0.000 0.452 57 L N 1.017 122.261 121.223 0.035 0.000 2.156 57 L HA -0.097 4.271 4.340 0.047 0.000 0.208 57 L C 1.916 178.803 176.870 0.029 0.000 1.095 57 L CA 0.649 55.507 54.840 0.030 0.000 0.770 57 L CB -0.294 41.776 42.059 0.018 0.000 0.914 57 L HN 0.136 nan 8.230 nan 0.000 0.439 58 N N -0.218 118.498 118.700 0.027 0.000 2.392 58 N HA -0.032 4.736 4.740 0.047 0.000 0.177 58 N C 1.816 177.341 175.510 0.025 0.000 1.066 58 N CA 0.299 53.360 53.050 0.017 0.000 0.895 58 N CB 0.315 38.806 38.487 0.008 0.000 0.988 58 N HN 0.139 nan 8.380 nan 0.000 0.457 59 L N 2.561 123.816 121.223 0.053 0.000 2.021 59 L HA -0.111 4.257 4.340 0.047 0.000 0.215 59 L C -0.923 175.970 176.870 0.039 0.000 1.074 59 L CA 2.237 57.121 54.840 0.074 0.000 0.760 59 L CB -1.327 40.819 42.059 0.145 0.000 0.889 59 L HN 0.031 nan 8.230 nan 0.000 0.433 60 P HA -0.108 nan 4.420 nan 0.000 0.217 60 P C 1.155 178.426 177.300 -0.049 0.000 1.150 60 P CA 1.419 64.548 63.100 0.048 0.000 0.832 60 P CB -0.160 31.602 31.700 0.103 0.000 0.787 61 N N -0.647 118.032 118.700 -0.035 0.000 2.142 61 N HA -0.086 4.682 4.740 0.047 0.000 0.186 61 N C 1.787 177.235 175.510 -0.104 0.000 1.023 61 N CA 1.124 54.138 53.050 -0.061 0.000 0.852 61 N CB -0.741 37.720 38.487 -0.043 0.000 0.998 61 N HN 0.187 nan 8.380 nan 0.000 0.424 62 L N 1.134 122.304 121.223 -0.089 0.000 1.994 62 L HA -0.136 4.232 4.340 0.047 0.000 0.208 62 L C 2.624 179.423 176.870 -0.118 0.000 1.071 62 L CA 1.212 55.993 54.840 -0.098 0.000 0.745 62 L CB -0.624 41.443 42.059 0.013 0.000 0.892 62 L HN 0.099 nan 8.230 nan 0.000 0.431 63 A N 0.127 122.820 122.820 -0.212 0.000 1.892 63 A HA -0.278 4.070 4.320 0.047 0.000 0.218 63 A C 2.526 179.895 177.584 -0.359 0.000 1.188 63 A CA 2.163 53.917 52.037 -0.470 0.000 0.631 63 A CB -0.896 17.421 19.000 -1.139 0.000 0.822 63 A HN 0.444 nan 8.150 nan 0.000 0.447 64 A N -0.304 122.353 122.820 -0.272 0.000 1.883 64 A HA 0.114 4.462 4.320 0.047 0.000 0.217 64 A C 2.547 180.040 177.584 -0.151 0.000 1.186 64 A CA 2.388 54.317 52.037 -0.180 0.000 0.624 64 A CB -1.127 17.803 19.000 -0.117 0.000 0.822 64 A HN 1.169 nan 8.150 nan 0.000 0.444 65 A N -1.431 121.277 122.820 -0.187 0.000 1.883 65 A HA -0.135 4.213 4.320 0.047 0.000 0.217 65 A C 2.128 179.571 177.584 -0.234 0.000 1.186 65 A CA 1.604 53.500 52.037 -0.234 0.000 0.624 65 A CB -0.899 17.897 19.000 -0.341 0.000 0.822 65 A HN 0.638 nan 8.150 nan 0.000 0.444 66 Y N -0.508 119.723 120.300 -0.116 0.000 2.242 66 Y HA -0.156 4.414 4.550 0.033 0.000 0.291 66 Y C 3.172 179.014 175.900 -0.097 0.000 1.137 66 Y CA 1.273 59.314 58.100 -0.098 0.000 1.181 66 Y CB -0.098 38.291 38.460 -0.119 0.000 0.989 66 Y HN 0.379 nan 8.280 nan 0.000 0.527 67 S N -0.949 114.752 115.700 0.003 0.000 2.399 67 S HA -0.216 4.282 4.470 0.047 0.000 0.231 67 S C 2.339 176.934 174.600 -0.008 0.000 1.022 67 S CA 1.338 59.525 58.200 -0.023 0.000 0.983 67 S CB -0.523 62.628 63.200 -0.082 0.000 0.803 67 S HN 0.467 nan 8.310 nan 0.000 0.480 68 S N 0.788 116.471 115.700 -0.028 0.000 2.355 68 S HA 0.007 4.505 4.470 0.047 0.000 0.222 68 S C 1.811 176.408 174.600 -0.005 0.000 1.031 68 S CA 1.218 59.403 58.200 -0.025 0.000 0.993 68 S CB -0.539 62.632 63.200 -0.049 0.000 0.859 68 S HN 0.603 nan 8.310 nan 0.000 0.453 69 I N 1.106 121.678 120.570 0.003 0.000 2.208 69 I HA -0.177 4.021 4.170 0.047 0.000 0.245 69 I C 2.205 178.352 176.117 0.049 0.000 1.097 69 I CA 0.796 62.115 61.300 0.033 0.000 1.363 69 I CB -0.367 37.679 38.000 0.077 0.000 1.051 69 I HN 0.308 nan 8.210 nan 0.000 0.413 70 L N 0.564 121.821 121.223 0.057 0.000 2.042 70 L HA -0.212 4.156 4.340 0.047 0.000 0.210 70 L C 2.597 179.486 176.870 0.032 0.000 1.076 70 L CA 1.847 56.715 54.840 0.047 0.000 0.749 70 L CB -0.817 41.267 42.059 0.043 0.000 0.893 70 L HN 0.151 nan 8.230 nan 0.000 0.432 71 R N -1.606 118.908 120.500 0.023 0.000 2.062 71 R HA -0.046 4.322 4.340 0.047 0.000 0.229 71 R C 2.205 178.515 176.300 0.017 0.000 1.128 71 R CA 1.341 57.451 56.100 0.018 0.000 0.960 71 R CB -0.476 29.831 30.300 0.012 0.000 0.855 71 R HN 0.259 nan 8.270 nan 0.000 0.432 72 S N 1.246 116.956 115.700 0.015 0.000 2.440 72 S HA -0.059 4.439 4.470 0.047 0.000 0.238 72 S C 1.759 176.371 174.600 0.020 0.000 1.010 72 S CA 0.903 59.112 58.200 0.015 0.000 0.972 72 S CB -0.097 63.110 63.200 0.011 0.000 0.774 72 S HN 0.245 nan 8.310 nan 0.000 0.501 73 L N -0.028 121.210 121.223 0.026 0.000 2.446 73 L HA 0.214 4.582 4.340 0.047 0.000 0.219 73 L C 1.821 178.705 176.870 0.023 0.000 1.116 73 L CA 0.566 55.423 54.840 0.028 0.000 0.844 73 L CB -0.259 41.821 42.059 0.035 0.000 0.970 73 L HN 0.511 nan 8.230 nan 0.000 0.457 74 G N -0.696 108.117 108.800 0.021 0.000 2.184 74 G HA2 -0.171 3.817 3.960 0.047 0.000 0.206 74 G HA3 -0.171 3.817 3.960 0.047 0.000 0.206 74 G C 0.193 175.105 174.900 0.019 0.000 0.995 74 G CA -0.426 44.685 45.100 0.018 0.000 0.651 74 G HN 0.198 nan 8.290 nan 0.000 0.511 75 E N 0.335 120.548 120.200 0.022 0.000 2.322 75 E HA 0.437 4.815 4.350 0.047 0.000 0.257 75 E C -0.863 175.750 176.600 0.022 0.000 1.155 75 E CA -0.438 55.975 56.400 0.022 0.000 0.936 75 E CB 1.100 30.815 29.700 0.025 0.000 1.130 75 E HN 0.154 nan 8.360 nan 0.000 0.465 76 D N 1.044 121.458 120.400 0.022 0.000 2.472 76 D HA 0.233 4.901 4.640 0.047 0.000 0.234 76 D C -2.086 174.231 176.300 0.028 0.000 1.088 76 D CA -2.324 51.690 54.000 0.023 0.000 0.882 76 D CB 1.173 41.985 40.800 0.021 0.000 1.037 76 D HN -0.087 nan 8.370 nan 0.000 0.520 77 P HA -0.127 nan 4.420 nan 0.000 0.224 77 P C 0.797 178.126 177.300 0.048 0.000 1.142 77 P CA 0.859 63.983 63.100 0.040 0.000 0.778 77 P CB 0.401 32.124 31.700 0.037 0.000 0.764 78 Q N -1.435 118.389 119.800 0.040 0.000 2.398 78 Q HA 0.087 4.455 4.340 0.047 0.000 0.204 78 Q C 0.571 176.591 176.000 0.034 0.000 0.932 78 Q CA 0.300 56.127 55.803 0.040 0.000 0.916 78 Q CB -0.235 28.523 28.738 0.032 0.000 1.024 78 Q HN 0.252 nan 8.270 nan 0.000 0.504 79 R N 0.779 121.297 120.500 0.030 0.000 2.678 79 R HA -0.099 4.269 4.340 0.047 0.000 0.264 79 R C 1.021 177.337 176.300 0.026 0.000 0.995 79 R CA 0.318 56.432 56.100 0.024 0.000 1.098 79 R CB 0.216 30.529 30.300 0.022 0.000 0.949 79 R HN 0.384 nan 8.270 nan 0.000 0.422 80 Q N 1.261 121.073 119.800 0.020 0.000 2.135 80 Q HA -0.157 4.211 4.340 0.047 0.000 0.204 80 Q C 2.086 178.098 176.000 0.020 0.000 0.981 80 Q CA 1.821 57.635 55.803 0.018 0.000 0.856 80 Q CB -0.140 28.605 28.738 0.011 0.000 0.902 80 Q HN 0.914 nan 8.270 nan 0.000 0.425 81 G N 0.008 108.819 108.800 0.018 0.000 2.484 81 G HA2 -0.144 3.844 3.960 0.047 0.000 0.218 81 G HA3 -0.144 3.844 3.960 0.047 0.000 0.218 81 G C 1.174 176.087 174.900 0.023 0.000 1.130 81 G CA 0.333 45.443 45.100 0.016 0.000 0.784 81 G HN 0.134 nan 8.290 nan 0.000 0.543 82 L N 0.031 121.272 121.223 0.031 0.000 2.513 82 L HA 0.420 4.789 4.340 0.047 0.000 0.222 82 L C 2.538 179.447 176.870 0.065 0.000 1.096 82 L CA 0.267 55.130 54.840 0.039 0.000 0.857 82 L CB -0.326 41.754 42.059 0.035 0.000 1.026 82 L HN 0.114 nan 8.230 nan 0.000 0.469 83 L N -0.315 120.950 121.223 0.070 0.000 1.991 83 L HA -0.335 4.033 4.340 0.047 0.000 0.221 83 L C 1.897 178.873 176.870 0.177 0.000 1.079 83 L CA 1.687 56.590 54.840 0.106 0.000 0.778 83 L CB -0.410 41.692 42.059 0.073 0.000 0.893 83 L HN 0.178 nan 8.230 nan 0.000 0.437 84 K N -1.077 119.410 120.400 0.145 0.000 2.444 84 K HA 0.015 4.363 4.320 0.047 0.000 0.193 84 K C 1.765 178.496 176.600 0.218 0.000 1.024 84 K CA 0.384 56.801 56.287 0.216 0.000 1.077 84 K CB -0.065 32.495 32.500 0.100 0.000 0.833 84 K HN 0.188 nan 8.250 nan 0.000 0.517 85 T N 1.407 116.033 114.554 0.120 0.000 2.699 85 T HA -0.113 4.266 4.350 0.047 0.000 0.268 85 T C -1.027 173.668 174.700 -0.008 0.000 1.036 85 T CA 1.255 63.378 62.100 0.038 0.000 1.147 85 T CB -0.805 68.067 68.868 0.007 0.000 0.862 85 T HN 0.140 nan 8.240 nan 0.000 0.446 86 P HA -0.093 nan 4.420 nan 0.000 0.218 86 P C 1.159 178.311 177.300 -0.247 0.000 1.148 86 P CA 0.940 63.940 63.100 -0.167 0.000 0.822 86 P CB -0.090 31.395 31.700 -0.359 0.000 0.784 87 W N -0.589 120.710 121.300 -0.002 0.000 2.494 87 W HA 0.098 4.779 4.660 0.036 0.000 0.286 87 W C 2.253 178.738 176.519 -0.057 0.000 1.218 87 W CA 0.725 58.063 57.345 -0.010 0.000 1.313 87 W CB -0.647 28.807 29.460 -0.011 0.000 1.105 87 W HN -0.018 nan 8.180 nan 0.000 0.561 88 R N 0.299 120.871 120.500 0.120 0.000 2.092 88 R HA -0.070 4.298 4.340 0.047 0.000 0.231 88 R C 2.409 178.630 176.300 -0.132 0.000 1.119 88 R CA 1.503 57.600 56.100 -0.005 0.000 0.970 88 R CB -0.656 29.636 30.300 -0.013 0.000 0.864 88 R HN -0.021 nan 8.270 nan 0.000 0.440 89 A N 1.237 123.913 122.820 -0.240 0.000 1.898 89 A HA -0.062 4.286 4.320 0.047 0.000 0.216 89 A C 2.360 179.678 177.584 -0.443 0.000 1.181 89 A CA 1.540 53.265 52.037 -0.520 0.000 0.620 89 A CB -0.585 17.805 19.000 -1.016 0.000 0.819 89 A HN 0.373 nan 8.150 nan 0.000 0.442 90 A N -0.941 121.762 122.820 -0.196 0.000 1.902 90 A HA -0.082 4.267 4.320 0.047 0.000 0.217 90 A C 2.302 179.893 177.584 0.012 0.000 1.181 90 A CA 2.301 54.380 52.037 0.069 0.000 0.623 90 A CB -1.229 17.811 19.000 0.066 0.000 0.818 90 A HN 0.424 nan 8.150 nan 0.000 0.443 91 T N 0.229 114.769 114.554 -0.023 0.000 2.777 91 T HA 0.026 4.404 4.350 0.047 0.000 0.266 91 T C 2.243 176.861 174.700 -0.136 0.000 1.040 91 T CA 1.458 63.540 62.100 -0.031 0.000 1.141 91 T CB -0.440 68.420 68.868 -0.014 0.000 0.868 91 T HN 0.589 nan 8.240 nan 0.000 0.444 92 A N 1.485 124.147 122.820 -0.262 0.000 1.908 92 A HA -0.103 4.245 4.320 0.047 0.000 0.218 92 A C 2.235 179.331 177.584 -0.812 0.000 1.181 92 A CA 1.917 53.607 52.037 -0.579 0.000 0.627 92 A CB -0.673 18.028 19.000 -0.498 0.000 0.818 92 A HN 0.412 nan 8.150 nan 0.000 0.445 93 M N -0.129 119.270 119.600 -0.336 0.000 2.296 93 M HA -0.119 4.389 4.480 0.047 0.000 0.265 93 M C 1.960 178.269 176.300 0.015 0.000 1.064 93 M CA 1.612 56.880 55.300 -0.054 0.000 1.109 93 M CB -0.586 32.129 32.600 0.192 0.000 1.396 93 M HN 0.526 nan 8.290 nan 0.000 0.430 94 Q N -1.673 118.123 119.800 -0.007 0.000 2.187 94 Q HA -0.115 4.253 4.340 0.047 0.000 0.199 94 Q C 1.949 177.974 176.000 0.042 0.000 0.957 94 Q CA 1.401 57.234 55.803 0.050 0.000 0.857 94 Q CB -0.305 28.465 28.738 0.054 0.000 0.929 94 Q HN 0.576 nan 8.270 nan 0.000 0.453 95 F N 0.519 120.364 119.950 -0.175 0.000 2.113 95 F HA -0.154 4.398 4.527 0.041 0.000 0.297 95 F C 1.603 177.412 175.800 0.015 0.000 1.103 95 F CA 1.361 59.279 58.000 -0.136 0.000 1.248 95 F CB -0.230 38.616 39.000 -0.256 0.000 0.999 95 F HN -0.027 nan 8.300 nan 0.000 0.475 96 F N -0.136 119.888 119.950 0.124 0.000 2.333 96 F HA -0.163 4.402 4.527 0.064 0.000 0.300 96 F C 1.914 177.671 175.800 -0.072 0.000 1.083 96 F CA 0.886 58.898 58.000 0.020 0.000 1.395 96 F CB -0.580 38.475 39.000 0.091 0.000 1.056 96 F HN 0.082 nan 8.300 nan 0.000 0.529 97 T N -2.827 111.800 114.554 0.121 0.000 3.182 97 T HA 0.080 4.458 4.350 0.047 0.000 0.277 97 T C 1.238 175.935 174.700 -0.004 0.000 1.013 97 T CA -0.519 61.624 62.100 0.071 0.000 0.900 97 T CB -0.216 68.839 68.868 0.312 0.000 1.098 97 T HN 0.339 nan 8.240 nan 0.000 0.543 98 K N 1.218 121.553 120.400 -0.109 0.000 2.519 98 K HA 0.073 4.421 4.320 0.047 0.000 0.196 98 K C 2.061 178.569 176.600 -0.154 0.000 1.041 98 K CA 1.051 57.266 56.287 -0.120 0.000 0.954 98 K CB -0.672 31.697 32.500 -0.220 0.000 0.774 98 K HN 0.327 nan 8.250 nan 0.000 0.480 99 G N 0.276 108.921 108.800 -0.258 0.000 2.598 99 G HA2 -0.161 3.827 3.960 0.047 0.000 0.215 99 G HA3 -0.161 3.827 3.960 0.047 0.000 0.215 99 G C 0.800 175.538 174.900 -0.270 0.000 1.131 99 G CA 0.108 45.021 45.100 -0.312 0.000 0.785 99 G HN 0.378 nan 8.290 nan 0.000 0.539 100 Y N 0.836 121.087 120.300 -0.082 0.000 2.314 100 Y HA -0.074 4.474 4.550 -0.004 0.000 0.293 100 Y C 2.941 178.805 175.900 -0.060 0.000 1.129 100 Y CA 1.110 59.176 58.100 -0.058 0.000 1.201 100 Y CB 0.182 38.626 38.460 -0.026 0.000 0.999 100 Y HN 0.343 nan 8.280 nan 0.000 0.541 101 Q N 0.876 120.727 119.800 0.085 0.000 2.329 101 Q HA 0.109 4.477 4.340 0.047 0.000 0.208 101 Q C -0.566 175.424 176.000 -0.016 0.000 0.934 101 Q CA 0.419 56.241 55.803 0.031 0.000 0.951 101 Q CB -0.086 28.665 28.738 0.022 0.000 1.017 101 Q HN 0.466 nan 8.270 nan 0.000 0.490 102 E N 0.784 120.955 120.200 -0.049 0.000 2.433 102 E HA 0.484 4.862 4.350 0.047 0.000 0.273 102 E C -1.012 175.526 176.600 -0.105 0.000 0.950 102 E CA -0.779 55.571 56.400 -0.083 0.000 0.796 102 E CB 2.148 31.774 29.700 -0.124 0.000 1.330 102 E HN 0.271 nan 8.360 nan 0.000 0.455 103 T N -2.397 112.098 114.554 -0.097 0.000 2.900 103 T HA 0.338 4.716 4.350 0.047 0.000 0.303 103 T C 0.746 175.400 174.700 -0.076 0.000 1.142 103 T CA -0.808 61.241 62.100 -0.084 0.000 1.007 103 T CB 1.017 69.868 68.868 -0.028 0.000 1.156 103 T HN 0.617 nan 8.240 nan 0.000 0.490 104 I N 1.222 121.768 120.570 -0.040 0.000 2.399 104 I HA -0.211 3.987 4.170 0.047 0.000 0.254 104 I C 2.051 178.162 176.117 -0.011 0.000 1.146 104 I CA 1.567 62.865 61.300 -0.003 0.000 1.412 104 I CB -0.215 37.829 38.000 0.073 0.000 1.076 104 I HN 0.782 nan 8.210 nan 0.000 0.432 105 S N 1.028 116.722 115.700 -0.011 0.000 2.359 105 S HA -0.222 4.276 4.470 0.047 0.000 0.224 105 S C 1.464 176.051 174.600 -0.021 0.000 1.035 105 S CA 1.736 59.928 58.200 -0.013 0.000 1.018 105 S CB -0.494 62.700 63.200 -0.010 0.000 0.876 105 S HN 0.573 nan 8.310 nan 0.000 0.448 106 D N 0.842 121.226 120.400 -0.027 0.000 2.265 106 D HA -0.068 4.600 4.640 0.047 0.000 0.208 106 D C 1.718 178.001 176.300 -0.028 0.000 0.977 106 D CA 0.834 54.816 54.000 -0.029 0.000 0.871 106 D CB -0.128 40.651 40.800 -0.035 0.000 0.925 106 D HN 0.343 nan 8.370 nan 0.000 0.485 107 V N 0.145 120.042 119.914 -0.029 0.000 2.788 107 V HA -0.048 4.100 4.120 0.047 0.000 0.241 107 V C 2.175 178.253 176.094 -0.026 0.000 1.083 107 V CA -0.000 62.285 62.300 -0.025 0.000 1.103 107 V CB -0.275 31.533 31.823 -0.024 0.000 0.800 107 V HN 0.025 nan 8.190 nan 0.000 0.476 108 L N 2.614 123.822 121.223 -0.025 0.000 2.071 108 L HA -0.354 4.014 4.340 0.047 0.000 0.244 108 L C 2.688 179.532 176.870 -0.042 0.000 1.107 108 L CA 3.050 57.872 54.840 -0.030 0.000 0.838 108 L CB -1.010 41.035 42.059 -0.024 0.000 0.936 108 L HN 0.687 nan 8.230 nan 0.000 0.445 109 N N -0.805 117.869 118.700 -0.043 0.000 2.005 109 N HA -0.254 4.514 4.740 0.047 0.000 0.199 109 N C 1.243 176.704 175.510 -0.081 0.000 1.054 109 N CA 1.976 54.991 53.050 -0.057 0.000 0.864 109 N CB -1.565 36.893 38.487 -0.048 0.000 1.063 109 N HN 0.524 nan 8.380 nan 0.000 0.428 110 D N 1.842 122.201 120.400 -0.070 0.000 1.592 110 D HA -0.227 4.441 4.640 0.047 0.000 0.613 110 D C 0.496 176.705 176.300 -0.151 0.000 0.869 110 D CA 2.256 56.207 54.000 -0.082 0.000 1.669 110 D CB -0.830 39.945 40.800 -0.042 0.000 1.095 110 D HN 0.642 nan 8.370 nan 0.000 0.363 111 A N 0.517 123.269 122.820 -0.114 0.000 2.506 111 A HA 0.516 4.864 4.320 0.047 0.000 0.320 111 A C 0.086 177.588 177.584 -0.138 0.000 1.424 111 A CA -0.146 51.780 52.037 -0.184 0.000 1.044 111 A CB -0.231 18.849 19.000 0.133 0.000 1.140 111 A HN 0.331 nan 8.150 nan 0.000 0.538 112 I N 3.780 124.150 120.570 -0.332 0.000 2.714 112 I HA 0.212 4.410 4.170 0.047 0.000 0.274 112 I C -1.180 174.834 176.117 -0.171 0.000 1.261 112 I CA -0.221 61.009 61.300 -0.116 0.000 1.008 112 I CB 0.594 38.544 38.000 -0.084 0.000 1.289 112 I HN 0.473 nan 8.210 nan 0.000 0.529 113 F N 2.613 122.575 119.950 0.019 0.000 2.382 113 F HA 0.274 4.829 4.527 0.046 0.000 0.331 113 F C 0.995 176.816 175.800 0.035 0.000 1.121 113 F CA -0.426 57.588 58.000 0.023 0.000 1.183 113 F CB 0.525 39.538 39.000 0.022 0.000 1.207 113 F HN 0.274 nan 8.300 nan 0.000 0.555 114 D N 1.898 122.424 120.400 0.210 0.000 2.472 114 D HA 0.073 4.742 4.640 0.047 0.000 0.234 114 D C -0.007 176.377 176.300 0.139 0.000 1.088 114 D CA -0.027 54.060 54.000 0.145 0.000 0.882 114 D CB 0.667 41.521 40.800 0.090 0.000 1.037 114 D HN 0.485 nan 8.370 nan 0.000 0.520 115 E N 1.898 122.185 120.200 0.144 0.000 2.419 115 E HA -0.007 4.371 4.350 0.047 0.000 0.190 115 E C -0.072 176.608 176.600 0.134 0.000 1.040 115 E CA -0.139 56.331 56.400 0.116 0.000 0.900 115 E CB -0.147 29.600 29.700 0.079 0.000 1.054 115 E HN 0.614 nan 8.360 nan 0.000 0.462 116 D N 0.645 121.121 120.400 0.127 0.000 2.686 116 D HA -0.260 4.408 4.640 0.047 0.000 0.235 116 D C -0.572 175.808 176.300 0.135 0.000 1.160 116 D CA 0.654 54.717 54.000 0.106 0.000 0.645 116 D CB -1.238 39.606 40.800 0.074 0.000 1.039 116 D HN 0.256 nan 8.370 nan 0.000 0.423 117 H N 0.237 119.342 119.070 0.058 0.000 2.502 117 H HA 0.464 5.048 4.556 0.047 0.000 0.327 117 H C 0.429 175.790 175.328 0.055 0.000 1.099 117 H CA -0.002 56.076 56.048 0.051 0.000 1.323 117 H CB 1.041 30.837 29.762 0.056 0.000 1.450 117 H HN 0.260 nan 8.280 nan 0.000 0.502 118 D N 1.402 121.572 120.400 -0.384 0.000 2.673 118 D HA 0.159 4.827 4.640 0.047 0.000 0.278 118 D C -0.439 175.700 176.300 -0.268 0.000 1.393 118 D CA -0.386 53.489 54.000 -0.209 0.000 0.805 118 D CB 0.290 41.026 40.800 -0.106 0.000 1.110 118 D HN 0.425 nan 8.370 nan 0.000 0.476 119 E N 0.197 120.098 120.200 -0.498 0.000 2.299 119 E HA 0.303 4.681 4.350 0.047 0.000 0.265 119 E C -0.524 176.033 176.600 -0.072 0.000 0.911 119 E CA -1.305 54.942 56.400 -0.254 0.000 0.789 119 E CB 2.305 31.855 29.700 -0.250 0.000 1.246 119 E HN 0.128 nan 8.360 nan 0.000 0.427 120 M N 2.267 121.847 119.600 -0.033 0.000 2.261 120 M HA 0.007 4.515 4.480 0.047 0.000 0.350 120 M C -1.235 175.040 176.300 -0.041 0.000 1.343 120 M CA 0.418 55.703 55.300 -0.024 0.000 1.003 120 M CB 0.189 32.784 32.600 -0.008 0.000 1.848 120 M HN 0.186 nan 8.290 nan 0.000 0.456 121 V N 7.464 127.233 119.914 -0.241 0.000 2.540 121 V HA 0.561 4.709 4.120 0.047 0.000 0.302 121 V C -0.267 175.667 176.094 -0.268 0.000 1.035 121 V CA -0.644 61.469 62.300 -0.312 0.000 0.873 121 V CB 1.909 33.374 31.823 -0.596 0.000 0.992 121 V HN 0.769 nan 8.190 nan 0.000 0.428 122 I N 4.236 124.777 120.570 -0.048 0.000 2.545 122 I HA 0.594 4.792 4.170 0.047 0.000 0.292 122 I C -1.071 175.113 176.117 0.111 0.000 1.040 122 I CA -0.928 60.431 61.300 0.099 0.000 1.068 122 I CB 2.497 40.619 38.000 0.203 0.000 1.251 122 I HN 0.261 nan 8.210 nan 0.000 0.424 123 V N 6.147 126.162 119.914 0.168 0.000 2.447 123 V HA 0.371 4.519 4.120 0.047 0.000 0.292 123 V C -0.288 175.919 176.094 0.188 0.000 1.021 123 V CA -0.685 61.702 62.300 0.146 0.000 0.850 123 V CB 1.574 33.480 31.823 0.137 0.000 1.005 123 V HN 0.770 nan 8.190 nan 0.000 0.426 124 K N 1.957 122.464 120.400 0.179 0.000 2.306 124 K HA 0.679 5.027 4.320 0.047 0.000 0.236 124 K C -0.619 176.117 176.600 0.226 0.000 1.013 124 K CA -0.730 55.732 56.287 0.291 0.000 0.857 124 K CB 1.640 34.264 32.500 0.207 0.000 1.214 124 K HN 0.360 nan 8.250 nan 0.000 0.449 125 D N 0.439 121.030 120.400 0.319 0.000 2.746 125 D HA -0.152 4.516 4.640 0.047 0.000 0.236 125 D C -0.714 175.591 176.300 0.009 0.000 1.129 125 D CA 0.852 54.932 54.000 0.134 0.000 0.691 125 D CB -1.204 39.673 40.800 0.129 0.000 1.077 125 D HN 0.510 nan 8.370 nan 0.000 0.432 126 I N 1.221 121.755 120.570 -0.059 0.000 2.322 126 I HA 0.039 4.237 4.170 0.047 0.000 0.292 126 I C 0.988 177.007 176.117 -0.163 0.000 1.060 126 I CA -0.348 60.909 61.300 -0.072 0.000 1.309 126 I CB 0.660 38.626 38.000 -0.057 0.000 1.415 126 I HN -0.183 nan 8.210 nan 0.000 0.492 127 D N 7.658 127.964 120.400 -0.157 0.000 2.443 127 D HA 0.301 4.969 4.640 0.047 0.000 0.239 127 D C -0.173 175.777 176.300 -0.584 0.000 1.136 127 D CA 0.395 54.192 54.000 -0.339 0.000 0.879 127 D CB 1.219 41.908 40.800 -0.186 0.000 1.195 127 D HN 0.359 nan 8.370 nan 0.000 0.443 128 M N 0.628 119.676 119.600 -0.921 0.000 2.371 128 M HA 0.601 5.109 4.480 0.047 0.000 0.287 128 M C -2.133 173.473 176.300 -1.157 0.000 1.149 128 M CA -0.709 54.072 55.300 -0.864 0.000 0.929 128 M CB 1.621 33.970 32.600 -0.418 0.000 1.683 128 M HN 0.027 nan 8.290 nan 0.000 0.470 129 F N 0.689 120.513 119.950 -0.210 0.000 2.529 129 F HA 0.899 5.452 4.527 0.043 0.000 0.320 129 F C 0.258 175.811 175.800 -0.413 0.000 1.118 129 F CA -0.630 57.192 58.000 -0.297 0.000 0.915 129 F CB 2.141 41.019 39.000 -0.203 0.000 1.161 129 F HN 0.891 nan 8.300 nan 0.000 0.445 130 S N 2.264 117.643 115.700 -0.535 0.000 2.794 130 S HA 0.795 5.293 4.470 0.047 0.000 0.299 130 S C -1.483 172.776 174.600 -0.568 0.000 1.179 130 S CA -0.732 57.080 58.200 -0.647 0.000 0.838 130 S CB 1.477 64.059 63.200 -1.031 0.000 1.206 130 S HN 0.502 nan 8.310 nan 0.000 0.523 131 M N 2.070 121.502 119.600 -0.280 0.000 2.253 131 M HA 0.334 4.842 4.480 0.047 0.000 0.314 131 M C -0.601 175.864 176.300 0.276 0.000 1.019 131 M CA -0.425 54.880 55.300 0.007 0.000 0.932 131 M CB 0.901 33.539 32.600 0.062 0.000 1.606 131 M HN 0.826 nan 8.290 nan 0.000 0.430 132 C N 4.823 124.366 119.300 0.405 0.000 2.651 132 C HA 0.094 4.582 4.460 0.047 0.000 0.410 132 C C 1.683 176.771 174.990 0.162 0.000 1.372 132 C CA 0.009 59.236 59.018 0.349 0.000 1.707 132 C CB -0.625 27.334 27.740 0.365 0.000 2.501 132 C HN 1.032 nan 8.230 nan 0.000 0.598 133 E N 2.332 122.539 120.200 0.012 0.000 2.478 133 E HA -0.161 4.217 4.350 0.047 0.000 0.198 133 E C 0.879 177.472 176.600 -0.011 0.000 1.046 133 E CA 1.291 57.684 56.400 -0.012 0.000 0.870 133 E CB -0.197 29.481 29.700 -0.037 0.000 0.818 133 E HN 0.976 nan 8.360 nan 0.000 0.527 134 H N -0.959 118.122 119.070 0.018 0.000 2.486 134 H HA 0.131 4.717 4.556 0.049 0.000 0.287 134 H C 0.850 175.946 175.328 -0.386 0.000 1.010 134 H CA 1.110 57.042 56.048 -0.193 0.000 1.324 134 H CB 0.316 29.921 29.762 -0.261 0.000 1.446 134 H HN 0.312 nan 8.280 nan 0.000 0.537 135 H N -0.627 118.559 119.070 0.194 0.000 3.170 135 H HA 0.263 4.846 4.556 0.046 0.000 0.264 135 H C 0.128 175.536 175.328 0.134 0.000 1.113 135 H CA -0.066 56.068 56.048 0.145 0.000 1.194 135 H CB 0.894 30.735 29.762 0.132 0.000 1.553 135 H HN 0.002 nan 8.280 nan 0.000 0.538 136 L N 0.800 122.158 121.223 0.224 0.000 3.717 136 L HA -0.187 4.181 4.340 0.047 0.000 0.414 136 L C -1.065 175.924 176.870 0.200 0.000 1.228 136 L CA -0.010 54.949 54.840 0.199 0.000 0.918 136 L CB -1.778 40.388 42.059 0.179 0.000 1.865 136 L HN 0.075 nan 8.230 nan 0.000 0.922 137 V N 0.024 120.065 119.914 0.211 0.000 2.604 137 V HA 0.538 4.687 4.120 0.047 0.000 0.305 137 V C -1.705 174.473 176.094 0.140 0.000 1.043 137 V CA -1.291 61.103 62.300 0.157 0.000 0.888 137 V CB 2.233 34.146 31.823 0.151 0.000 0.995 137 V HN -0.028 nan 8.190 nan 0.000 0.429 138 P HA 0.244 nan 4.420 nan 0.000 0.271 138 P C -1.146 176.190 177.300 0.061 0.000 1.218 138 P CA -0.040 63.038 63.100 -0.037 0.000 0.780 138 P CB 0.576 32.155 31.700 -0.202 0.000 0.901 139 F N 0.932 120.794 119.950 -0.147 0.000 2.493 139 F HA 0.652 5.210 4.527 0.052 0.000 0.329 139 F C -1.120 174.547 175.800 -0.221 0.000 1.126 139 F CA -1.365 56.464 58.000 -0.285 0.000 0.937 139 F CB 1.021 39.590 39.000 -0.718 0.000 1.146 139 F HN -0.012 nan 8.300 nan 0.000 0.442 140 V N 3.325 123.197 119.914 -0.071 0.000 2.881 140 V HA 1.021 5.169 4.120 0.047 0.000 0.316 140 V C 0.248 176.278 176.094 -0.107 0.000 1.070 140 V CA -0.001 62.227 62.300 -0.120 0.000 0.976 140 V CB 1.137 32.971 31.823 0.018 0.000 1.038 140 V HN 1.322 nan 8.190 nan 0.000 0.446 141 G N 2.766 111.437 108.800 -0.214 0.000 2.435 141 G HA2 0.464 4.452 3.960 0.047 0.000 0.228 141 G HA3 0.464 4.452 3.960 0.047 0.000 0.228 141 G C -1.542 173.211 174.900 -0.244 0.000 1.198 141 G CA -0.836 44.167 45.100 -0.160 0.000 0.948 141 G HN 0.547 nan 8.290 nan 0.000 0.487 142 R N -1.140 119.234 120.500 -0.211 0.000 2.725 142 R HA 0.695 5.063 4.340 0.047 0.000 0.277 142 R C -1.374 174.689 176.300 -0.396 0.000 0.987 142 R CA -0.716 55.207 56.100 -0.295 0.000 0.901 142 R CB 2.762 32.912 30.300 -0.251 0.000 1.207 142 R HN 0.378 nan 8.270 nan 0.000 0.463 143 V N 2.448 122.111 119.914 -0.418 0.000 2.628 143 V HA 0.422 4.570 4.120 0.047 0.000 0.306 143 V C -0.592 175.238 176.094 -0.440 0.000 1.045 143 V CA -0.841 61.252 62.300 -0.345 0.000 0.905 143 V CB 1.776 33.505 31.823 -0.157 0.000 0.997 143 V HN 0.670 nan 8.190 nan 0.000 0.436 144 H N 4.503 123.615 119.070 0.070 0.000 2.609 144 H HA 0.638 5.223 4.556 0.049 0.000 0.344 144 H C -0.852 174.639 175.328 0.271 0.000 1.040 144 H CA -0.463 55.661 56.048 0.126 0.000 1.216 144 H CB 2.151 31.940 29.762 0.045 0.000 1.529 144 H HN 0.462 nan 8.280 nan 0.000 0.519 145 I N 1.381 122.184 120.570 0.389 0.000 2.569 145 I HA 0.571 4.769 4.170 0.047 0.000 0.296 145 I C 0.300 176.585 176.117 0.279 0.000 1.028 145 I CA -0.733 60.737 61.300 0.283 0.000 1.082 145 I CB 2.609 40.706 38.000 0.162 0.000 1.264 145 I HN 0.627 nan 8.210 nan 0.000 0.429 146 G N 4.175 112.893 108.800 -0.137 0.000 2.706 146 G HA2 0.718 4.706 3.960 0.047 0.000 0.297 146 G HA3 0.718 4.706 3.960 0.047 0.000 0.297 146 G C -2.002 172.683 174.900 -0.359 0.000 1.403 146 G CA -0.425 44.521 45.100 -0.257 0.000 0.954 146 G HN 0.605 nan 8.290 nan 0.000 0.500 147 Y N -0.861 119.380 120.300 -0.098 0.000 2.592 147 Y HA 0.705 5.284 4.550 0.048 0.000 0.334 147 Y C -1.592 174.422 175.900 0.190 0.000 1.136 147 Y CA -1.690 56.369 58.100 -0.069 0.000 1.042 147 Y CB 1.547 39.934 38.460 -0.121 0.000 1.325 147 Y HN 0.456 nan 8.280 nan 0.000 0.457 148 L N 5.421 126.883 121.223 0.398 0.000 2.297 148 L HA 0.445 4.814 4.340 0.047 0.000 0.277 148 L C -2.333 174.689 176.870 0.253 0.000 1.040 148 L CA -2.050 52.931 54.840 0.235 0.000 0.867 148 L CB 1.620 43.790 42.059 0.185 0.000 1.244 148 L HN 0.473 nan 8.230 nan 0.000 0.433 149 P HA -0.038 nan 4.420 nan 0.000 0.269 149 P C -0.838 176.546 177.300 0.140 0.000 1.209 149 P CA -0.071 63.198 63.100 0.282 0.000 0.776 149 P CB 0.801 32.715 31.700 0.356 0.000 0.876 150 N N 2.437 121.204 118.700 0.113 0.000 3.114 150 N HA 0.043 4.811 4.740 0.047 0.000 0.289 150 N C 0.089 175.640 175.510 0.069 0.000 1.519 150 N CA -0.533 52.558 53.050 0.068 0.000 1.026 150 N CB -0.032 38.485 38.487 0.050 0.000 1.306 150 N HN 0.207 nan 8.380 nan 0.000 0.495 151 K N -0.940 119.510 120.400 0.084 0.000 3.695 151 K HA -0.246 4.102 4.320 0.047 0.000 0.416 151 K C -0.166 176.507 176.600 0.121 0.000 0.459 151 K CA 1.446 57.788 56.287 0.092 0.000 1.825 151 K CB -0.956 31.582 32.500 0.062 0.000 0.891 151 K HN 0.525 nan 8.250 nan 0.000 0.469 152 Q N 1.532 121.395 119.800 0.105 0.000 2.286 152 Q HA 0.449 4.817 4.340 0.047 0.000 0.257 152 Q C -0.341 175.751 176.000 0.154 0.000 0.941 152 Q CA -0.267 55.598 55.803 0.103 0.000 0.912 152 Q CB 1.448 30.214 28.738 0.046 0.000 1.192 152 Q HN 0.051 nan 8.270 nan 0.000 0.410 153 V N 3.598 123.622 119.914 0.184 0.000 2.769 153 V HA 0.421 4.569 4.120 0.047 0.000 0.312 153 V C -0.336 175.862 176.094 0.173 0.000 1.058 153 V CA -0.853 61.598 62.300 0.252 0.000 0.952 153 V CB 1.943 33.916 31.823 0.250 0.000 1.019 153 V HN 0.655 nan 8.190 nan 0.000 0.445 154 L N 2.382 123.696 121.223 0.152 0.000 2.307 154 L HA 0.682 5.050 4.340 0.047 0.000 0.284 154 L C 0.743 177.706 176.870 0.154 0.000 1.023 154 L CA -0.324 54.559 54.840 0.072 0.000 0.810 154 L CB 1.428 43.417 42.059 -0.117 0.000 1.231 154 L HN 0.839 nan 8.230 nan 0.000 0.423 155 G N 3.327 112.228 108.800 0.167 0.000 2.527 155 G HA2 0.226 4.215 3.960 0.047 0.000 0.248 155 G HA3 0.226 4.215 3.960 0.047 0.000 0.248 155 G C 0.878 175.842 174.900 0.106 0.000 1.231 155 G CA -0.527 44.669 45.100 0.160 0.000 0.838 155 G HN 0.763 nan 8.290 nan 0.000 0.570 156 L N 1.371 122.644 121.223 0.083 0.000 2.079 156 L HA -0.152 4.216 4.340 0.047 0.000 0.210 156 L C 3.125 180.031 176.870 0.060 0.000 1.081 156 L CA 1.614 56.496 54.840 0.069 0.000 0.752 156 L CB -0.373 41.717 42.059 0.051 0.000 0.896 156 L HN 0.648 nan 8.230 nan 0.000 0.433 157 S N 0.006 115.743 115.700 0.063 0.000 2.356 157 S HA -0.202 4.296 4.470 0.047 0.000 0.223 157 S C 2.021 176.648 174.600 0.045 0.000 1.032 157 S CA 1.537 59.769 58.200 0.054 0.000 1.005 157 S CB 0.051 63.287 63.200 0.061 0.000 0.867 157 S HN 0.222 nan 8.310 nan 0.000 0.449 158 K N 1.064 121.494 120.400 0.051 0.000 2.057 158 K HA 0.090 4.438 4.320 0.047 0.000 0.207 158 K C 1.948 178.562 176.600 0.023 0.000 1.049 158 K CA 0.968 57.273 56.287 0.030 0.000 0.931 158 K CB -0.936 31.581 32.500 0.028 0.000 0.714 158 K HN 0.322 nan 8.250 nan 0.000 0.440 159 L N 0.621 121.864 121.223 0.034 0.000 2.013 159 L HA -0.213 4.155 4.340 0.047 0.000 0.212 159 L C 2.037 178.925 176.870 0.030 0.000 1.073 159 L CA 2.167 57.026 54.840 0.033 0.000 0.753 159 L CB -0.890 41.205 42.059 0.060 0.000 0.890 159 L HN 0.217 nan 8.230 nan 0.000 0.432 160 A N -0.708 122.132 122.820 0.032 0.000 1.883 160 A HA -0.296 4.052 4.320 0.047 0.000 0.217 160 A C 2.522 180.113 177.584 0.012 0.000 1.186 160 A CA 2.081 54.133 52.037 0.025 0.000 0.624 160 A CB -0.708 18.311 19.000 0.033 0.000 0.822 160 A HN 0.495 nan 8.150 nan 0.000 0.444 161 R N -0.488 120.016 120.500 0.006 0.000 2.081 161 R HA -0.086 4.283 4.340 0.047 0.000 0.235 161 R C 2.001 178.282 176.300 -0.031 0.000 1.131 161 R CA 1.641 57.730 56.100 -0.018 0.000 0.960 161 R CB -0.391 29.899 30.300 -0.018 0.000 0.856 161 R HN 0.613 nan 8.270 nan 0.000 0.436 162 I N -0.030 120.541 120.570 0.002 0.000 2.179 162 I HA -0.277 3.922 4.170 0.047 0.000 0.242 162 I C 2.166 178.336 176.117 0.088 0.000 1.088 162 I CA 1.137 62.465 61.300 0.047 0.000 1.357 162 I CB -0.215 37.830 38.000 0.076 0.000 1.051 162 I HN 0.051 nan 8.210 nan 0.000 0.409 163 V N 0.611 120.555 119.914 0.051 0.000 2.407 163 V HA -0.270 3.879 4.120 0.047 0.000 0.248 163 V C 2.475 178.569 176.094 -0.000 0.000 1.055 163 V CA 1.992 64.316 62.300 0.040 0.000 1.049 163 V CB -0.595 31.225 31.823 -0.004 0.000 0.662 163 V HN 0.400 nan 8.190 nan 0.000 0.455 164 E N 0.574 120.754 120.200 -0.033 0.000 2.051 164 E HA -0.198 4.181 4.350 0.047 0.000 0.192 164 E C 2.001 178.514 176.600 -0.146 0.000 0.991 164 E CA 1.646 58.003 56.400 -0.072 0.000 0.799 164 E CB -0.358 29.304 29.700 -0.063 0.000 0.748 164 E HN 0.572 nan 8.360 nan 0.000 0.449 165 I N -0.411 120.036 120.570 -0.205 0.000 2.151 165 I HA -0.328 3.870 4.170 0.047 0.000 0.243 165 I C 1.794 177.627 176.117 -0.473 0.000 1.080 165 I CA 1.575 62.644 61.300 -0.386 0.000 1.339 165 I CB -0.315 37.352 38.000 -0.554 0.000 1.039 165 I HN 0.241 nan 8.210 nan 0.000 0.409 166 Y N 0.053 120.283 120.300 -0.117 0.000 2.448 166 Y HA -0.109 4.476 4.550 0.059 0.000 0.289 166 Y C 2.861 178.676 175.900 -0.142 0.000 1.114 166 Y CA 0.878 58.905 58.100 -0.121 0.000 1.235 166 Y CB -0.250 38.166 38.460 -0.074 0.000 1.045 166 Y HN 0.194 nan 8.280 nan 0.000 0.554 167 S N 0.319 116.010 115.700 -0.016 0.000 2.436 167 S HA -0.027 4.471 4.470 0.047 0.000 0.228 167 S C 1.131 175.637 174.600 -0.155 0.000 1.014 167 S CA 0.186 58.328 58.200 -0.097 0.000 0.950 167 S CB -0.210 62.914 63.200 -0.127 0.000 0.784 167 S HN 0.250 nan 8.310 nan 0.000 0.504 168 R N 2.094 122.488 120.500 -0.176 0.000 4.138 168 R HA 0.420 4.788 4.340 0.047 0.000 0.206 168 R C -0.295 175.821 176.300 -0.307 0.000 1.667 168 R CA 0.086 56.068 56.100 -0.197 0.000 1.481 168 R CB -0.170 29.992 30.300 -0.231 0.000 1.388 168 R HN 0.451 nan 8.270 nan 0.000 0.776 169 R N 0.118 120.451 120.500 -0.278 0.000 2.747 169 R HA 0.372 4.740 4.340 0.047 0.000 0.272 169 R C -0.786 175.477 176.300 -0.061 0.000 1.032 169 R CA -1.068 54.775 56.100 -0.427 0.000 0.896 169 R CB 1.150 31.076 30.300 -0.622 0.000 1.253 169 R HN 0.095 nan 8.270 nan 0.000 0.461 170 L N 2.605 123.908 121.223 0.133 0.000 2.361 170 L HA 0.249 4.617 4.340 0.047 0.000 0.278 170 L C 0.183 177.142 176.870 0.148 0.000 1.113 170 L CA 0.105 55.051 54.840 0.177 0.000 0.849 170 L CB 0.339 42.532 42.059 0.224 0.000 1.155 170 L HN 0.357 nan 8.230 nan 0.000 0.452 171 Q N 2.435 122.339 119.800 0.173 0.000 2.668 171 Q HA 0.654 5.022 4.340 0.047 0.000 0.298 171 Q C -1.297 174.798 176.000 0.157 0.000 1.071 171 Q CA -0.783 55.135 55.803 0.193 0.000 0.789 171 Q CB 3.239 32.127 28.738 0.249 0.000 1.497 171 Q HN 0.316 nan 8.270 nan 0.000 0.460 172 V N 1.392 121.370 119.914 0.107 0.000 2.623 172 V HA 0.105 4.253 4.120 0.047 0.000 0.304 172 V C 0.991 177.105 176.094 0.034 0.000 1.054 172 V CA -0.263 62.020 62.300 -0.028 0.000 0.882 172 V CB 1.820 33.618 31.823 -0.043 0.000 1.002 172 V HN 0.777 nan 8.190 nan 0.000 0.424 173 Q N 2.341 122.092 119.800 -0.081 0.000 2.156 173 Q HA -0.288 4.080 4.340 0.047 0.000 0.211 173 Q C 1.550 177.581 176.000 0.052 0.000 0.995 173 Q CA 2.796 58.618 55.803 0.031 0.000 0.877 173 Q CB 0.322 29.038 28.738 -0.037 0.000 0.920 173 Q HN 0.916 nan 8.270 nan 0.000 0.416 174 E N -0.165 120.044 120.200 0.015 0.000 2.110 174 E HA -0.181 4.197 4.350 0.047 0.000 0.193 174 E C 1.840 178.446 176.600 0.010 0.000 0.988 174 E CA 1.120 57.528 56.400 0.015 0.000 0.804 174 E CB -0.255 29.449 29.700 0.007 0.000 0.745 174 E HN 0.265 nan 8.360 nan 0.000 0.458 175 R N 0.505 121.014 120.500 0.015 0.000 2.066 175 R HA -0.103 4.265 4.340 0.047 0.000 0.232 175 R C 2.202 178.490 176.300 -0.020 0.000 1.131 175 R CA 0.987 57.087 56.100 0.001 0.000 0.955 175 R CB -0.359 29.954 30.300 0.023 0.000 0.851 175 R HN 0.242 nan 8.270 nan 0.000 0.432 176 L N 1.129 122.370 121.223 0.030 0.000 2.043 176 L HA -0.183 4.185 4.340 0.047 0.000 0.212 176 L C 1.934 178.785 176.870 -0.032 0.000 1.075 176 L CA 2.193 57.048 54.840 0.025 0.000 0.752 176 L CB -0.854 41.275 42.059 0.115 0.000 0.891 176 L HN 0.197 nan 8.230 nan 0.000 0.432 177 T N -0.569 113.981 114.554 -0.006 0.000 2.674 177 T HA -0.209 4.169 4.350 0.047 0.000 0.265 177 T C 1.913 176.575 174.700 -0.064 0.000 1.039 177 T CA 1.863 63.952 62.100 -0.018 0.000 1.150 177 T CB -0.183 68.693 68.868 0.012 0.000 0.864 177 T HN 0.340 nan 8.240 nan 0.000 0.427 178 K N 0.828 121.185 120.400 -0.072 0.000 2.057 178 K HA -0.081 4.267 4.320 0.047 0.000 0.207 178 K C 2.683 179.174 176.600 -0.181 0.000 1.049 178 K CA 1.198 57.426 56.287 -0.098 0.000 0.931 178 K CB -0.126 32.331 32.500 -0.072 0.000 0.714 178 K HN 0.428 nan 8.250 nan 0.000 0.440 179 Q N 0.434 120.068 119.800 -0.277 0.000 2.124 179 Q HA -0.123 4.245 4.340 0.047 0.000 0.202 179 Q C 2.124 177.760 176.000 -0.607 0.000 0.977 179 Q CA 1.232 56.697 55.803 -0.563 0.000 0.850 179 Q CB -0.102 28.094 28.738 -0.905 0.000 0.901 179 Q HN 0.354 nan 8.270 nan 0.000 0.429 180 I N 0.528 120.874 120.570 -0.375 0.000 2.252 180 I HA -0.250 3.948 4.170 0.047 0.000 0.245 180 I C 2.434 178.464 176.117 -0.144 0.000 1.102 180 I CA 0.879 62.068 61.300 -0.185 0.000 1.385 180 I CB -0.439 37.516 38.000 -0.075 0.000 1.064 180 I HN 0.161 nan 8.210 nan 0.000 0.414 181 A N 0.552 123.286 122.820 -0.143 0.000 1.877 181 A HA -0.145 4.203 4.320 0.047 0.000 0.216 181 A C 2.419 179.922 177.584 -0.135 0.000 1.186 181 A CA 1.699 53.655 52.037 -0.135 0.000 0.620 181 A CB -0.941 17.987 19.000 -0.119 0.000 0.822 181 A HN 0.238 nan 8.150 nan 0.000 0.443 182 V N -0.169 119.660 119.914 -0.142 0.000 2.427 182 V HA -0.214 3.934 4.120 0.047 0.000 0.248 182 V C 3.034 179.068 176.094 -0.099 0.000 1.051 182 V CA 1.786 64.016 62.300 -0.116 0.000 1.048 182 V CB -1.188 30.563 31.823 -0.119 0.000 0.666 182 V HN 0.618 nan 8.190 nan 0.000 0.456 183 A N 0.101 122.854 122.820 -0.112 0.000 1.902 183 A HA -0.184 4.164 4.320 0.047 0.000 0.217 183 A C 2.174 179.727 177.584 -0.051 0.000 1.181 183 A CA 1.959 53.978 52.037 -0.031 0.000 0.623 183 A CB -0.531 18.511 19.000 0.070 0.000 0.818 183 A HN 0.509 nan 8.150 nan 0.000 0.443 184 I N -0.416 120.100 120.570 -0.091 0.000 2.315 184 I HA -0.209 3.990 4.170 0.047 0.000 0.248 184 I C 2.511 178.537 176.117 -0.152 0.000 1.117 184 I CA 1.676 62.889 61.300 -0.145 0.000 1.404 184 I CB -0.683 37.207 38.000 -0.184 0.000 1.071 184 I HN 0.265 nan 8.210 nan 0.000 0.419 185 T N 0.276 114.757 114.554 -0.121 0.000 2.746 185 T HA -0.176 4.202 4.350 0.047 0.000 0.267 185 T C 1.715 176.372 174.700 -0.072 0.000 1.039 185 T CA 1.371 63.413 62.100 -0.096 0.000 1.142 185 T CB -0.256 68.565 68.868 -0.078 0.000 0.866 185 T HN 0.436 nan 8.240 nan 0.000 0.444 186 E N 1.084 121.248 120.200 -0.060 0.000 2.152 186 E HA 0.052 4.430 4.350 0.047 0.000 0.192 186 E C 2.358 178.931 176.600 -0.045 0.000 0.983 186 E CA 0.789 57.165 56.400 -0.041 0.000 0.818 186 E CB -0.127 29.559 29.700 -0.024 0.000 0.758 186 E HN 0.470 nan 8.360 nan 0.000 0.467 187 A N 0.342 123.126 122.820 -0.060 0.000 2.167 187 A HA 0.041 4.389 4.320 0.047 0.000 0.214 187 A C 1.794 179.330 177.584 -0.080 0.000 1.151 187 A CA 0.657 52.655 52.037 -0.064 0.000 0.735 187 A CB 0.082 19.040 19.000 -0.069 0.000 0.802 187 A HN 0.139 nan 8.150 nan 0.000 0.467 188 L N -3.371 117.795 121.223 -0.095 0.000 3.076 188 L HA 0.171 4.539 4.340 0.047 0.000 0.271 188 L C 0.182 177.024 176.870 -0.047 0.000 1.152 188 L CA -0.191 54.595 54.840 -0.090 0.000 0.996 188 L CB 0.305 42.258 42.059 -0.177 0.000 1.453 188 L HN 0.193 nan 8.230 nan 0.000 0.571 189 Q N 1.048 120.823 119.800 -0.043 0.000 2.443 189 Q HA -0.149 4.219 4.340 0.047 0.000 0.337 189 Q C -2.262 173.738 176.000 -0.001 0.000 1.401 189 Q CA 0.325 56.117 55.803 -0.019 0.000 0.943 189 Q CB -1.260 27.472 28.738 -0.010 0.000 1.177 189 Q HN 0.300 nan 8.270 nan 0.000 0.394 190 P HA 0.226 nan 4.420 nan 0.000 0.279 190 P C 0.002 177.336 177.300 0.058 0.000 1.276 190 P CA 0.224 63.353 63.100 0.048 0.000 0.801 190 P CB 0.996 32.730 31.700 0.057 0.000 1.127 191 A N -0.189 122.685 122.820 0.090 0.000 2.119 191 A HA 0.399 4.747 4.320 0.047 0.000 0.216 191 A C 1.074 178.726 177.584 0.115 0.000 1.152 191 A CA 1.415 53.502 52.037 0.083 0.000 0.708 191 A CB -1.016 18.030 19.000 0.076 0.000 0.805 191 A HN 0.808 nan 8.150 nan 0.000 0.460 192 G N -2.543 106.352 108.800 0.157 0.000 2.387 192 G HA2 0.513 4.502 3.960 0.047 0.000 0.294 192 G HA3 0.513 4.502 3.960 0.047 0.000 0.294 192 G C -1.451 173.483 174.900 0.057 0.000 1.509 192 G CA 0.186 45.409 45.100 0.205 0.000 0.806 192 G HN 1.365 nan 8.290 nan 0.000 0.546 193 V N -0.751 118.965 119.914 -0.330 0.000 3.048 193 V HA 0.986 5.134 4.120 0.047 0.000 0.303 193 V C -0.354 174.976 176.094 -1.274 0.000 1.214 193 V CA 0.446 62.211 62.300 -0.892 0.000 0.984 193 V CB 1.996 33.595 31.823 -0.373 0.000 1.054 193 V HN 2.178 nan 8.190 nan 0.000 0.430 194 G N 3.131 110.954 108.800 -1.628 0.000 2.591 194 G HA2 0.699 4.687 3.960 0.047 0.000 0.306 194 G HA3 0.699 4.687 3.960 0.047 0.000 0.306 194 G C -1.746 172.923 174.900 -0.385 0.000 1.334 194 G CA -0.627 43.913 45.100 -0.932 0.000 0.981 194 G HN 1.190 nan 8.290 nan 0.000 0.491 195 V N 1.528 121.435 119.914 -0.011 0.000 2.638 195 V HA 0.626 4.774 4.120 0.047 0.000 0.306 195 V C -0.550 175.673 176.094 0.214 0.000 1.052 195 V CA -0.705 61.669 62.300 0.122 0.000 0.885 195 V CB 1.831 33.661 31.823 0.012 0.000 0.999 195 V HN 0.622 nan 8.190 nan 0.000 0.424 196 V N 5.850 125.920 119.914 0.261 0.000 2.656 196 V HA 0.606 4.754 4.120 0.047 0.000 0.307 196 V C -0.574 175.581 176.094 0.102 0.000 1.051 196 V CA -0.429 61.990 62.300 0.197 0.000 0.893 196 V CB 2.151 34.107 31.823 0.221 0.000 0.999 196 V HN 0.712 nan 8.190 nan 0.000 0.426 197 I N 4.232 124.841 120.570 0.066 0.000 2.533 197 I HA 0.518 4.717 4.170 0.047 0.000 0.290 197 I C -0.595 175.545 176.117 0.037 0.000 1.056 197 I CA -0.540 60.765 61.300 0.008 0.000 1.057 197 I CB 2.339 40.354 38.000 0.025 0.000 1.240 197 I HN 0.782 nan 8.210 nan 0.000 0.423 198 E N 5.836 126.042 120.200 0.010 0.000 2.199 198 E HA 0.860 5.238 4.350 0.047 0.000 0.265 198 E C -1.373 175.245 176.600 0.029 0.000 0.882 198 E CA -0.910 55.516 56.400 0.043 0.000 0.759 198 E CB 2.631 32.370 29.700 0.065 0.000 1.148 198 E HN 0.618 nan 8.360 nan 0.000 0.412 199 A N 2.452 125.312 122.820 0.067 0.000 2.594 199 A HA 0.714 5.063 4.320 0.047 0.000 0.291 199 A C -0.842 176.793 177.584 0.086 0.000 1.105 199 A CA -0.812 51.263 52.037 0.064 0.000 0.694 199 A CB 2.204 21.281 19.000 0.127 0.000 1.291 199 A HN 0.503 nan 8.150 nan 0.000 0.410 200 T N 1.651 116.236 114.554 0.053 0.000 2.797 200 T HA 0.491 4.870 4.350 0.047 0.000 0.279 200 T C -0.843 173.888 174.700 0.053 0.000 0.991 200 T CA -0.181 61.973 62.100 0.090 0.000 0.979 200 T CB 0.424 69.329 68.868 0.063 0.000 0.943 200 T HN 0.521 nan 8.240 nan 0.000 0.444 201 H N 3.811 122.924 119.070 0.071 0.000 2.640 201 H HA 0.203 4.787 4.556 0.048 0.000 0.297 201 H C 0.671 176.034 175.328 0.059 0.000 1.073 201 H CA -0.612 55.487 56.048 0.086 0.000 1.305 201 H CB 1.477 31.236 29.762 -0.006 0.000 1.404 201 H HN 0.460 nan 8.280 nan 0.000 0.459 202 M N 2.706 122.389 119.600 0.139 0.000 2.213 202 M HA -0.156 4.352 4.480 0.047 0.000 0.263 202 M C 2.459 178.796 176.300 0.061 0.000 1.062 202 M CA 1.191 56.541 55.300 0.083 0.000 1.105 202 M CB -0.346 32.292 32.600 0.063 0.000 1.385 202 M HN 0.758 nan 8.290 nan 0.000 0.417 203 C N -1.779 117.564 119.300 0.071 0.000 2.432 203 C HA -0.007 4.481 4.460 0.047 0.000 0.282 203 C C 2.372 177.300 174.990 -0.104 0.000 1.388 203 C CA 0.408 59.398 59.018 -0.048 0.000 1.777 203 C CB -1.191 26.479 27.740 -0.116 0.000 1.882 203 C HN 0.573 nan 8.230 nan 0.000 0.520 204 M N 0.931 120.521 119.600 -0.017 0.000 2.556 204 M HA 0.225 4.733 4.480 0.047 0.000 0.264 204 M C 2.163 178.461 176.300 -0.004 0.000 1.163 204 M CA 1.163 56.445 55.300 -0.030 0.000 1.186 204 M CB -0.598 31.997 32.600 -0.007 0.000 1.321 204 M HN 0.167 nan 8.290 nan 0.000 0.485 205 V N 0.684 120.614 119.914 0.027 0.000 2.255 205 V HA -0.260 3.888 4.120 0.047 0.000 0.247 205 V C 1.820 177.922 176.094 0.013 0.000 1.051 205 V CA 1.662 63.977 62.300 0.026 0.000 1.018 205 V CB -0.654 31.193 31.823 0.040 0.000 0.641 205 V HN 0.469 nan 8.190 nan 0.000 0.445 206 M N 0.145 119.752 119.600 0.011 0.000 3.168 206 M HA 0.135 4.643 4.480 0.047 0.000 0.202 206 M C 0.420 176.718 176.300 -0.002 0.000 1.310 206 M CA 0.860 56.165 55.300 0.008 0.000 1.302 206 M CB -0.367 32.242 32.600 0.014 0.000 1.484 206 M HN 0.227 nan 8.290 nan 0.000 0.434 207 R N -0.277 120.220 120.500 -0.006 0.000 2.481 207 R HA 0.361 4.729 4.340 0.047 0.000 0.396 207 R C -0.237 176.059 176.300 -0.006 0.000 0.950 207 R CA -0.403 55.691 56.100 -0.011 0.000 1.095 207 R CB 1.100 31.383 30.300 -0.028 0.000 1.472 207 R HN 0.516 nan 8.270 nan 0.000 0.628 212 M N 3.427 123.043 119.600 0.027 0.000 2.331 212 M HA -0.137 4.371 4.480 0.047 0.000 0.260 212 M C 1.116 177.435 176.300 0.031 0.000 1.072 212 M CA 2.175 57.494 55.300 0.031 0.000 1.065 212 M CB -0.622 31.993 32.600 0.025 0.000 1.392 212 M HN 0.390 nan 8.290 nan 0.000 0.427 213 N N -2.176 116.540 118.700 0.026 0.000 2.405 213 N HA 0.010 4.779 4.740 0.047 0.000 0.175 213 N C 0.565 176.091 175.510 0.027 0.000 1.051 213 N CA 0.280 53.344 53.050 0.024 0.000 0.899 213 N CB -0.213 38.285 38.487 0.018 0.000 1.000 213 N HN 0.253 nan 8.380 nan 0.000 0.451 214 S N 0.639 116.357 115.700 0.029 0.000 2.533 214 S HA 0.130 4.628 4.470 0.047 0.000 0.282 214 S C -0.561 174.068 174.600 0.048 0.000 1.304 214 S CA -0.267 57.951 58.200 0.031 0.000 1.063 214 S CB 0.376 63.591 63.200 0.024 0.000 0.881 214 S HN 0.211 nan 8.310 nan 0.000 0.493 215 K N 2.776 123.203 120.400 0.045 0.000 2.422 215 K HA 0.417 4.765 4.320 0.047 0.000 0.251 215 K C -1.021 175.615 176.600 0.060 0.000 0.933 215 K CA -0.769 55.556 56.287 0.063 0.000 0.798 215 K CB 2.119 34.650 32.500 0.052 0.000 1.238 215 K HN 0.486 nan 8.250 nan 0.000 0.428 216 T N 1.543 116.150 114.554 0.088 0.000 2.795 216 T HA 0.369 4.747 4.350 0.047 0.000 0.282 216 T C -0.640 174.101 174.700 0.068 0.000 0.980 216 T CA -0.606 61.535 62.100 0.068 0.000 1.012 216 T CB 1.087 70.006 68.868 0.085 0.000 0.936 216 T HN 0.149 nan 8.240 nan 0.000 0.457 217 V N 4.265 124.208 119.914 0.048 0.000 2.487 217 V HA 0.659 4.807 4.120 0.047 0.000 0.298 217 V C 0.312 176.435 176.094 0.048 0.000 1.028 217 V CA -0.859 61.472 62.300 0.052 0.000 0.860 217 V CB 1.686 33.537 31.823 0.047 0.000 0.991 217 V HN 1.111 nan 8.190 nan 0.000 0.427 218 T N 0.906 115.494 114.554 0.057 0.000 2.916 218 T HA 0.891 5.270 4.350 0.047 0.000 0.292 218 T C -0.361 174.380 174.700 0.069 0.000 1.055 218 T CA -0.675 61.457 62.100 0.052 0.000 1.009 218 T CB 2.033 70.928 68.868 0.044 0.000 1.118 218 T HN 0.903 nan 8.240 nan 0.000 0.497 219 S N 0.040 115.781 115.700 0.068 0.000 2.550 219 S HA 0.748 5.246 4.470 0.047 0.000 0.270 219 S C -1.222 173.420 174.600 0.070 0.000 1.145 219 S CA -0.839 57.417 58.200 0.093 0.000 0.852 219 S CB 1.850 65.126 63.200 0.127 0.000 1.119 219 S HN 0.865 nan 8.310 nan 0.000 0.465 220 T N 3.550 118.144 114.554 0.066 0.000 2.949 220 T HA 0.522 4.900 4.350 0.047 0.000 0.300 220 T C -1.041 173.671 174.700 0.019 0.000 0.988 220 T CA -0.582 61.534 62.100 0.027 0.000 0.993 220 T CB 1.071 69.931 68.868 -0.013 0.000 0.984 220 T HN 0.643 nan 8.240 nan 0.000 0.442 221 M N 4.698 124.325 119.600 0.044 0.000 2.181 221 M HA 0.529 5.037 4.480 0.047 0.000 0.323 221 M C -0.963 175.364 176.300 0.046 0.000 1.004 221 M CA -0.492 54.849 55.300 0.068 0.000 0.941 221 M CB 1.161 33.860 32.600 0.165 0.000 1.579 221 M HN 0.432 nan 8.290 nan 0.000 0.427 222 L N 1.269 122.496 121.223 0.006 0.000 2.341 222 L HA 0.922 5.290 4.340 0.047 0.000 0.267 222 L C 1.046 177.960 176.870 0.073 0.000 1.009 222 L CA -0.585 54.264 54.840 0.014 0.000 0.819 222 L CB 1.868 43.902 42.059 -0.041 0.000 1.323 222 L HN 0.930 nan 8.230 nan 0.000 0.425 223 G N 0.949 109.788 108.800 0.066 0.000 2.574 223 G HA2 -0.310 3.678 3.960 0.047 0.000 0.286 223 G HA3 -0.310 3.678 3.960 0.047 0.000 0.286 223 G C 0.881 175.849 174.900 0.113 0.000 1.212 223 G CA 0.666 45.816 45.100 0.084 0.000 0.979 223 G HN 1.001 nan 8.290 nan 0.000 0.557 224 V N -2.321 117.669 119.914 0.127 0.000 2.568 224 V HA -0.004 4.144 4.120 0.047 0.000 0.253 224 V C 2.506 178.642 176.094 0.070 0.000 1.072 224 V CA 2.938 65.281 62.300 0.071 0.000 1.084 224 V CB -0.983 30.855 31.823 0.024 0.000 0.676 224 V HN 0.650 nan 8.190 nan 0.000 0.469 225 F N 0.771 120.708 119.950 -0.022 0.000 2.269 225 F HA -0.024 4.532 4.527 0.049 0.000 0.301 225 F C 2.791 178.595 175.800 0.007 0.000 1.082 225 F CA 2.187 60.174 58.000 -0.022 0.000 1.360 225 F CB -0.162 38.795 39.000 -0.072 0.000 1.041 225 F HN 0.105 nan 8.300 nan 0.000 0.512 226 R N 0.307 120.914 120.500 0.179 0.000 2.075 226 R HA -0.059 4.309 4.340 0.047 0.000 0.220 226 R C 1.872 178.211 176.300 0.065 0.000 1.118 226 R CA 1.109 57.273 56.100 0.108 0.000 0.986 226 R CB -0.049 30.299 30.300 0.080 0.000 0.884 226 R HN 0.063 nan 8.270 nan 0.000 0.439 227 E N 0.634 120.864 120.200 0.050 0.000 2.230 227 E HA -0.067 4.311 4.350 0.047 0.000 0.192 227 E C -0.300 176.306 176.600 0.010 0.000 0.987 227 E CA 0.558 56.974 56.400 0.027 0.000 0.841 227 E CB -0.042 29.672 29.700 0.023 0.000 0.783 227 E HN 0.255 nan 8.360 nan 0.000 0.481 228 D N 1.233 121.630 120.400 -0.004 0.000 2.427 228 D HA 0.089 4.757 4.640 0.047 0.000 0.226 228 D C -1.659 174.620 176.300 -0.035 0.000 1.076 228 D CA -2.515 51.468 54.000 -0.028 0.000 0.849 228 D CB 1.520 42.287 40.800 -0.054 0.000 1.052 228 D HN -0.209 nan 8.370 nan 0.000 0.515 229 P HA -0.175 nan 4.420 nan 0.000 0.219 229 P C 0.891 178.175 177.300 -0.026 0.000 1.146 229 P CA 0.798 63.892 63.100 -0.010 0.000 0.808 229 P CB 0.508 32.206 31.700 -0.003 0.000 0.779 230 K N -0.264 120.111 120.400 -0.042 0.000 2.025 230 K HA -0.033 4.316 4.320 0.047 0.000 0.207 230 K C 2.207 178.757 176.600 -0.083 0.000 1.049 230 K CA 1.446 57.702 56.287 -0.051 0.000 0.933 230 K CB -1.437 31.033 32.500 -0.049 0.000 0.714 230 K HN 0.155 nan 8.250 nan 0.000 0.438 231 T N 1.564 116.033 114.554 -0.141 0.000 2.720 231 T HA -0.162 4.217 4.350 0.047 0.000 0.268 231 T C 1.997 176.536 174.700 -0.269 0.000 1.037 231 T CA 1.338 63.271 62.100 -0.279 0.000 1.144 231 T CB -0.125 68.477 68.868 -0.443 0.000 0.864 231 T HN 0.285 nan 8.240 nan 0.000 0.444 232 R N 0.880 121.293 120.500 -0.145 0.000 2.083 232 R HA -0.137 4.231 4.340 0.047 0.000 0.237 232 R C 2.349 178.703 176.300 0.089 0.000 1.137 232 R CA 1.805 57.930 56.100 0.042 0.000 0.951 232 R CB -0.151 30.194 30.300 0.075 0.000 0.851 232 R HN 0.486 nan 8.270 nan 0.000 0.434 233 E N -0.030 120.184 120.200 0.023 0.000 2.058 233 E HA -0.251 4.127 4.350 0.047 0.000 0.194 233 E C 1.928 178.533 176.600 0.009 0.000 0.997 233 E CA 1.673 58.080 56.400 0.012 0.000 0.801 233 E CB -0.050 29.646 29.700 -0.007 0.000 0.746 233 E HN 0.442 nan 8.360 nan 0.000 0.450 234 E N 0.102 120.303 120.200 0.002 0.000 2.051 234 E HA -0.234 4.144 4.350 0.047 0.000 0.192 234 E C 1.887 178.531 176.600 0.074 0.000 0.991 234 E CA 1.046 57.452 56.400 0.009 0.000 0.799 234 E CB -0.173 29.514 29.700 -0.022 0.000 0.748 234 E HN 0.210 nan 8.360 nan 0.000 0.449 235 F N 1.543 121.459 119.950 -0.056 0.000 2.069 235 F HA -0.176 4.379 4.527 0.046 0.000 0.298 235 F C 1.858 177.679 175.800 0.034 0.000 1.113 235 F CA 1.542 59.563 58.000 0.036 0.000 1.214 235 F CB -0.504 38.596 39.000 0.168 0.000 0.978 235 F HN 0.033 nan 8.300 nan 0.000 0.474 236 L N -0.706 120.420 121.223 -0.160 0.000 2.191 236 L HA -0.204 4.164 4.340 0.047 0.000 0.212 236 L C 2.285 179.033 176.870 -0.203 0.000 1.103 236 L CA 1.576 56.247 54.840 -0.282 0.000 0.769 236 L CB -1.101 40.886 42.059 -0.120 0.000 0.908 236 L HN 0.188 nan 8.230 nan 0.000 0.438 237 T N -0.234 114.253 114.554 -0.112 0.000 2.851 237 T HA -0.053 4.325 4.350 0.047 0.000 0.262 237 T C 1.728 176.373 174.700 -0.092 0.000 1.043 237 T CA 0.716 62.766 62.100 -0.084 0.000 1.140 237 T CB 0.035 68.877 68.868 -0.044 0.000 0.872 237 T HN 0.019 nan 8.240 nan 0.000 0.446 238 L N 1.432 122.609 121.223 -0.077 0.000 2.465 238 L HA 0.208 4.576 4.340 0.047 0.000 0.224 238 L C 1.982 178.784 176.870 -0.113 0.000 1.145 238 L CA 1.081 55.888 54.840 -0.055 0.000 0.834 238 L CB -0.807 41.264 42.059 0.020 0.000 0.944 238 L HN 0.470 nan 8.230 nan 0.000 0.451 239 I N -4.850 115.577 120.570 -0.238 0.000 3.616 239 I HA 0.140 4.339 4.170 0.047 0.000 0.296 239 I C 1.215 177.119 176.117 -0.355 0.000 1.226 239 I CA -0.031 61.059 61.300 -0.351 0.000 1.394 239 I CB -0.064 37.574 38.000 -0.604 0.000 1.171 239 I HN -0.174 nan 8.210 nan 0.000 0.442 240 R N 3.623 123.953 120.500 -0.283 0.000 4.164 240 R HA 0.268 4.636 4.340 0.047 0.000 0.195 240 R C -0.125 176.096 176.300 -0.132 0.000 1.712 240 R CA 0.125 56.102 56.100 -0.204 0.000 1.457 240 R CB -0.584 29.620 30.300 -0.160 0.000 1.387 240 R HN 0.626 nan 8.270 nan 0.000 0.785 241 S N 0.000 115.625 115.700 -0.124 0.000 2.498 241 S HA 0.000 4.498 4.470 0.047 0.000 0.327 241 S CA 0.000 58.154 58.200 -0.076 0.000 1.107 241 S CB 0.000 63.161 63.200 -0.065 0.000 0.593 241 S HN 0.000 nan 8.310 nan 0.000 0.517