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_F 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 0.000 176.303 176.300 0.006 0.000 0.893 48 R CA 0.000 56.101 56.100 0.002 0.000 0.921 48 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 49 P HA 0.219 nan 4.420 nan 0.000 0.276 49 P C -0.577 176.735 177.300 0.019 0.000 1.230 49 P CA -0.487 62.624 63.100 0.019 0.000 0.776 49 P CB 0.889 32.596 31.700 0.010 0.000 0.888 50 R N 1.595 122.115 120.500 0.034 0.000 2.756 50 R HA 0.263 4.606 4.340 0.005 0.000 0.264 50 R C 0.193 176.509 176.300 0.028 0.000 1.026 50 R CA 0.434 56.551 56.100 0.029 0.000 1.121 50 R CB 0.289 30.622 30.300 0.056 0.000 0.999 50 R HN 0.797 nan 8.270 nan 0.000 0.449 51 S N 0.704 116.417 115.700 0.022 0.000 2.618 51 S HA 0.212 4.684 4.470 0.005 0.000 0.277 51 S C 0.328 174.943 174.600 0.024 0.000 1.138 51 S CA -1.086 57.127 58.200 0.021 0.000 0.844 51 S CB 1.760 64.969 63.200 0.014 0.000 1.127 51 S HN 0.616 nan 8.310 nan 0.000 0.474 52 E N 1.351 121.566 120.200 0.025 0.000 2.169 52 E HA -0.258 4.095 4.350 0.005 0.000 0.202 52 E C 1.592 178.207 176.600 0.025 0.000 1.016 52 E CA 1.934 58.350 56.400 0.028 0.000 0.817 52 E CB -0.300 29.414 29.700 0.024 0.000 0.736 52 E HN 0.884 nan 8.360 nan 0.000 0.462 53 E N 0.617 120.829 120.200 0.019 0.000 2.031 53 E HA -0.197 4.155 4.350 0.005 0.000 0.193 53 E C 1.508 178.119 176.600 0.018 0.000 0.994 53 E CA 1.401 57.812 56.400 0.017 0.000 0.800 53 E CB 0.076 29.783 29.700 0.012 0.000 0.752 53 E HN 0.118 nan 8.360 nan 0.000 0.447 54 D N 0.672 121.081 120.400 0.015 0.000 2.149 54 D HA -0.208 4.435 4.640 0.005 0.000 0.194 54 D C 1.681 177.992 176.300 0.018 0.000 1.001 54 D CA 1.034 55.041 54.000 0.011 0.000 0.849 54 D CB -0.606 40.198 40.800 0.007 0.000 0.939 54 D HN 0.216 nan 8.370 nan 0.000 0.449 55 N N 0.994 119.710 118.700 0.028 0.000 2.013 55 N HA -0.140 4.603 4.740 0.005 0.000 0.195 55 N C 1.711 177.246 175.510 0.041 0.000 1.051 55 N CA 0.945 54.018 53.050 0.037 0.000 0.851 55 N CB -0.445 38.071 38.487 0.048 0.000 1.044 55 N HN 0.423 nan 8.380 nan 0.000 0.422 56 E N 0.844 121.069 120.200 0.042 0.000 2.114 56 E HA -0.163 4.190 4.350 0.005 0.000 0.199 56 E C 1.934 178.562 176.600 0.046 0.000 1.008 56 E CA 0.852 57.281 56.400 0.048 0.000 0.810 56 E CB -0.286 29.437 29.700 0.038 0.000 0.739 56 E HN 0.364 nan 8.360 nan 0.000 0.456 57 L N 0.762 122.003 121.223 0.031 0.000 2.465 57 L HA -0.060 4.283 4.340 0.005 0.000 0.224 57 L C 1.754 178.635 176.870 0.019 0.000 1.145 57 L CA 0.408 55.263 54.840 0.024 0.000 0.834 57 L CB -0.259 41.809 42.059 0.014 0.000 0.944 57 L HN 0.122 nan 8.230 nan 0.000 0.451 58 N N -0.656 118.055 118.700 0.019 0.000 2.332 58 N HA 0.018 4.761 4.740 0.005 0.000 0.190 58 N C 1.693 177.205 175.510 0.004 0.000 1.117 58 N CA 0.072 53.124 53.050 0.003 0.000 0.883 58 N CB 0.557 39.040 38.487 -0.006 0.000 1.089 58 N HN 0.113 nan 8.380 nan 0.000 0.480 59 L N 3.021 124.266 121.223 0.038 0.000 1.991 59 L HA -0.106 4.237 4.340 0.005 0.000 0.221 59 L C -0.958 175.918 176.870 0.010 0.000 1.079 59 L CA 2.429 57.302 54.840 0.056 0.000 0.778 59 L CB -1.552 40.589 42.059 0.136 0.000 0.893 59 L HN 0.001 nan 8.230 nan 0.000 0.437 60 P HA -0.162 nan 4.420 nan 0.000 0.216 60 P C 1.259 178.504 177.300 -0.091 0.000 1.154 60 P CA 1.773 64.889 63.100 0.028 0.000 0.865 60 P CB -0.226 31.534 31.700 0.099 0.000 0.789 61 N N -0.845 117.814 118.700 -0.068 0.000 2.104 61 N HA -0.115 4.627 4.740 0.005 0.000 0.190 61 N C 1.748 177.160 175.510 -0.163 0.000 1.024 61 N CA 1.143 54.134 53.050 -0.098 0.000 0.853 61 N CB -0.656 37.788 38.487 -0.072 0.000 1.008 61 N HN 0.197 nan 8.380 nan 0.000 0.424 62 L N 1.040 122.162 121.223 -0.168 0.000 1.973 62 L HA -0.112 4.230 4.340 0.005 0.000 0.208 62 L C 2.636 179.333 176.870 -0.289 0.000 1.073 62 L CA 1.167 55.865 54.840 -0.237 0.000 0.746 62 L CB -0.745 41.241 42.059 -0.122 0.000 0.891 62 L HN 0.071 nan 8.230 nan 0.000 0.433 63 A N 0.242 122.860 122.820 -0.337 0.000 1.940 63 A HA -0.345 3.978 4.320 0.005 0.000 0.221 63 A C 2.475 179.791 177.584 -0.445 0.000 1.190 63 A CA 2.487 54.166 52.037 -0.596 0.000 0.647 63 A CB -0.970 17.154 19.000 -1.459 0.000 0.821 63 A HN 0.492 nan 8.150 nan 0.000 0.457 64 A N -0.648 121.965 122.820 -0.344 0.000 1.898 64 A HA 0.195 4.518 4.320 0.005 0.000 0.216 64 A C 2.527 180.004 177.584 -0.177 0.000 1.181 64 A CA 2.125 54.030 52.037 -0.221 0.000 0.620 64 A CB -1.018 17.892 19.000 -0.150 0.000 0.819 64 A HN 1.192 nan 8.150 nan 0.000 0.442 65 A N -1.380 121.302 122.820 -0.230 0.000 1.902 65 A HA -0.103 4.220 4.320 0.005 0.000 0.217 65 A C 2.124 179.582 177.584 -0.211 0.000 1.181 65 A CA 1.488 53.376 52.037 -0.248 0.000 0.623 65 A CB -0.821 17.960 19.000 -0.365 0.000 0.818 65 A HN 0.645 nan 8.150 nan 0.000 0.443 66 Y N -0.682 119.547 120.300 -0.117 0.000 2.163 66 Y HA -0.165 4.388 4.550 0.004 0.000 0.288 66 Y C 3.199 179.045 175.900 -0.090 0.000 1.136 66 Y CA 1.114 59.156 58.100 -0.096 0.000 1.147 66 Y CB -0.131 38.258 38.460 -0.118 0.000 0.987 66 Y HN 0.378 nan 8.280 nan 0.000 0.509 67 S N -0.737 114.977 115.700 0.023 0.000 2.400 67 S HA -0.241 4.231 4.470 0.005 0.000 0.232 67 S C 2.306 176.908 174.600 0.003 0.000 1.025 67 S CA 1.437 59.632 58.200 -0.009 0.000 0.993 67 S CB -0.547 62.610 63.200 -0.071 0.000 0.808 67 S HN 0.470 nan 8.310 nan 0.000 0.478 68 S N 0.844 116.535 115.700 -0.014 0.000 2.345 68 S HA -0.017 4.456 4.470 0.005 0.000 0.220 68 S C 1.807 176.415 174.600 0.014 0.000 1.031 68 S CA 1.301 59.495 58.200 -0.011 0.000 0.996 68 S CB -0.582 62.598 63.200 -0.035 0.000 0.882 68 S HN 0.608 nan 8.310 nan 0.000 0.445 69 I N 1.194 121.785 120.570 0.034 0.000 2.151 69 I HA -0.197 3.976 4.170 0.005 0.000 0.243 69 I C 2.361 178.513 176.117 0.058 0.000 1.080 69 I CA 0.922 62.259 61.300 0.062 0.000 1.339 69 I CB -0.571 37.506 38.000 0.129 0.000 1.039 69 I HN 0.298 nan 8.210 nan 0.000 0.409 70 L N 0.742 122.002 121.223 0.062 0.000 1.997 70 L HA -0.266 4.077 4.340 0.005 0.000 0.216 70 L C 2.706 179.595 176.870 0.032 0.000 1.074 70 L CA 1.975 56.841 54.840 0.044 0.000 0.763 70 L CB -0.812 41.270 42.059 0.039 0.000 0.890 70 L HN 0.154 nan 8.230 nan 0.000 0.434 71 R N -1.367 119.150 120.500 0.027 0.000 2.070 71 R HA -0.100 4.242 4.340 0.005 0.000 0.233 71 R C 2.121 178.433 176.300 0.020 0.000 1.137 71 R CA 1.549 57.662 56.100 0.021 0.000 0.945 71 R CB -0.641 29.669 30.300 0.016 0.000 0.845 71 R HN 0.319 nan 8.270 nan 0.000 0.430 72 S N 1.093 116.805 115.700 0.021 0.000 2.488 72 S HA -0.094 4.379 4.470 0.005 0.000 0.246 72 S C 1.756 176.370 174.600 0.023 0.000 0.992 72 S CA 0.923 59.135 58.200 0.020 0.000 0.963 72 S CB -0.132 63.079 63.200 0.019 0.000 0.754 72 S HN 0.254 nan 8.310 nan 0.000 0.519 73 L N -0.812 120.427 121.223 0.027 0.000 2.425 73 L HA 0.298 4.641 4.340 0.005 0.000 0.215 73 L C 1.923 178.807 176.870 0.022 0.000 1.065 73 L CA 0.715 55.571 54.840 0.027 0.000 0.842 73 L CB 0.047 42.126 42.059 0.032 0.000 1.033 73 L HN 0.503 nan 8.230 nan 0.000 0.474 74 G N -1.144 107.669 108.800 0.021 0.000 2.672 74 G HA2 -0.127 3.836 3.960 0.005 0.000 0.197 74 G HA3 -0.127 3.836 3.960 0.005 0.000 0.197 74 G C 0.094 175.005 174.900 0.018 0.000 0.995 74 G CA -0.595 44.515 45.100 0.018 0.000 0.754 74 G HN 0.064 nan 8.290 nan 0.000 0.505 75 E N 0.938 121.150 120.200 0.020 0.000 2.349 75 E HA 0.387 4.740 4.350 0.005 0.000 0.262 75 E C -0.891 175.722 176.600 0.021 0.000 1.088 75 E CA -0.342 56.070 56.400 0.020 0.000 0.899 75 E CB 1.344 31.057 29.700 0.021 0.000 1.044 75 E HN 0.200 nan 8.360 nan 0.000 0.420 76 D N 2.197 122.610 120.400 0.021 0.000 2.428 76 D HA 0.192 4.834 4.640 0.005 0.000 0.221 76 D C -2.026 174.291 176.300 0.029 0.000 1.123 76 D CA -2.349 51.665 54.000 0.023 0.000 0.869 76 D CB 1.006 41.818 40.800 0.021 0.000 1.032 76 D HN -0.072 nan 8.370 nan 0.000 0.506 77 P HA -0.122 nan 4.420 nan 0.000 0.231 77 P C 0.758 178.090 177.300 0.053 0.000 1.154 77 P CA 0.829 63.956 63.100 0.044 0.000 0.762 77 P CB 0.289 32.015 31.700 0.044 0.000 0.790 78 Q N -1.517 118.308 119.800 0.042 0.000 2.391 78 Q HA 0.102 4.445 4.340 0.005 0.000 0.211 78 Q C 0.734 176.754 176.000 0.034 0.000 0.908 78 Q CA 0.285 56.113 55.803 0.042 0.000 0.920 78 Q CB -0.088 28.670 28.738 0.034 0.000 1.056 78 Q HN 0.385 nan 8.270 nan 0.000 0.523 79 R N 1.235 121.752 120.500 0.029 0.000 2.619 79 R HA -0.071 4.271 4.340 0.005 0.000 0.268 79 R C 1.772 178.086 176.300 0.024 0.000 0.990 79 R CA 0.782 56.895 56.100 0.023 0.000 1.092 79 R CB 0.034 30.346 30.300 0.020 0.000 0.935 79 R HN 0.320 nan 8.270 nan 0.000 0.415 80 Q N 2.287 122.098 119.800 0.018 0.000 2.173 80 Q HA -0.162 4.181 4.340 0.005 0.000 0.208 80 Q C 1.997 178.006 176.000 0.016 0.000 0.989 80 Q CA 2.193 58.005 55.803 0.015 0.000 0.872 80 Q CB -0.683 28.060 28.738 0.009 0.000 0.909 80 Q HN 0.923 nan 8.270 nan 0.000 0.420 81 G N -1.751 107.058 108.800 0.016 0.000 3.088 81 G HA2 0.331 4.294 3.960 0.005 0.000 0.217 81 G HA3 0.331 4.294 3.960 0.005 0.000 0.217 81 G C 1.093 176.006 174.900 0.022 0.000 1.159 81 G CA 0.523 45.632 45.100 0.015 0.000 0.760 81 G HN 0.400 nan 8.290 nan 0.000 0.550 82 L N 0.205 121.446 121.223 0.030 0.000 2.638 82 L HA 0.478 4.821 4.340 0.005 0.000 0.232 82 L C 2.340 179.249 176.870 0.065 0.000 1.099 82 L CA 0.405 55.268 54.840 0.038 0.000 0.883 82 L CB -0.029 42.049 42.059 0.032 0.000 1.136 82 L HN 0.087 nan 8.230 nan 0.000 0.492 83 L N -0.400 120.865 121.223 0.069 0.000 1.971 83 L HA -0.273 4.069 4.340 0.005 0.000 0.215 83 L C 1.749 178.723 176.870 0.172 0.000 1.072 83 L CA 1.663 56.565 54.840 0.104 0.000 0.758 83 L CB -0.432 41.667 42.059 0.068 0.000 0.889 83 L HN 0.186 nan 8.230 nan 0.000 0.433 84 K N -1.033 119.448 120.400 0.135 0.000 2.505 84 K HA 0.029 4.351 4.320 0.005 0.000 0.192 84 K C 1.745 178.470 176.600 0.207 0.000 1.025 84 K CA 0.283 56.683 56.287 0.188 0.000 1.086 84 K CB 0.051 32.599 32.500 0.079 0.000 0.840 84 K HN 0.236 nan 8.250 nan 0.000 0.514 85 T N 1.674 116.310 114.554 0.136 0.000 2.701 85 T HA -0.070 4.283 4.350 0.005 0.000 0.263 85 T C -1.003 173.719 174.700 0.036 0.000 1.040 85 T CA 1.024 63.159 62.100 0.059 0.000 1.147 85 T CB -0.720 68.158 68.868 0.016 0.000 0.865 85 T HN 0.096 nan 8.240 nan 0.000 0.426 86 P HA -0.112 nan 4.420 nan 0.000 0.217 86 P C 1.124 178.345 177.300 -0.133 0.000 1.148 86 P CA 0.968 64.027 63.100 -0.068 0.000 0.828 86 P CB -0.066 31.509 31.700 -0.207 0.000 0.783 87 W N -0.566 120.756 121.300 0.036 0.000 2.480 87 W HA 0.068 4.731 4.660 0.004 0.000 0.299 87 W C 2.328 178.843 176.519 -0.007 0.000 1.187 87 W CA 0.866 58.227 57.345 0.027 0.000 1.347 87 W CB -0.776 28.689 29.460 0.009 0.000 1.121 87 W HN -0.050 nan 8.180 nan 0.000 0.533 88 R N 0.302 120.901 120.500 0.165 0.000 2.096 88 R HA -0.110 4.233 4.340 0.005 0.000 0.235 88 R C 2.368 178.628 176.300 -0.066 0.000 1.127 88 R CA 1.574 57.695 56.100 0.034 0.000 0.968 88 R CB -0.688 29.617 30.300 0.007 0.000 0.861 88 R HN 0.006 nan 8.270 nan 0.000 0.440 89 A N 1.174 123.913 122.820 -0.136 0.000 1.902 89 A HA -0.097 4.225 4.320 0.005 0.000 0.217 89 A C 2.358 179.834 177.584 -0.181 0.000 1.181 89 A CA 1.643 53.462 52.037 -0.363 0.000 0.623 89 A CB -0.613 17.898 19.000 -0.814 0.000 0.818 89 A HN 0.388 nan 8.150 nan 0.000 0.443 90 A N -0.940 121.923 122.820 0.071 0.000 1.898 90 A HA -0.059 4.264 4.320 0.005 0.000 0.216 90 A C 2.304 179.933 177.584 0.074 0.000 1.181 90 A CA 2.252 54.410 52.037 0.202 0.000 0.620 90 A CB -1.281 17.775 19.000 0.094 0.000 0.819 90 A HN 0.434 nan 8.150 nan 0.000 0.442 91 T N 0.538 115.114 114.554 0.036 0.000 2.684 91 T HA -0.067 4.286 4.350 0.005 0.000 0.267 91 T C 2.242 176.897 174.700 -0.075 0.000 1.036 91 T CA 1.741 63.847 62.100 0.010 0.000 1.148 91 T CB -0.552 68.322 68.868 0.010 0.000 0.863 91 T HN 0.604 nan 8.240 nan 0.000 0.436 92 A N 1.682 124.389 122.820 -0.189 0.000 1.865 92 A HA -0.124 4.198 4.320 0.005 0.000 0.217 92 A C 2.262 179.465 177.584 -0.636 0.000 1.191 92 A CA 2.122 53.876 52.037 -0.471 0.000 0.623 92 A CB -0.810 17.892 19.000 -0.496 0.000 0.826 92 A HN 0.417 nan 8.150 nan 0.000 0.444 93 M N -0.072 119.353 119.600 -0.291 0.000 2.346 93 M HA -0.181 4.301 4.480 0.005 0.000 0.263 93 M C 1.858 178.176 176.300 0.029 0.000 1.064 93 M CA 1.690 56.961 55.300 -0.048 0.000 1.083 93 M CB -0.591 32.128 32.600 0.198 0.000 1.399 93 M HN 0.553 nan 8.290 nan 0.000 0.435 94 Q N -2.047 117.759 119.800 0.011 0.000 2.250 94 Q HA -0.040 4.303 4.340 0.005 0.000 0.200 94 Q C 1.841 177.892 176.000 0.085 0.000 0.941 94 Q CA 1.049 56.895 55.803 0.072 0.000 0.872 94 Q CB -0.219 28.564 28.738 0.075 0.000 0.965 94 Q HN 0.594 nan 8.270 nan 0.000 0.480 95 F N 0.410 120.296 119.950 -0.107 0.000 2.234 95 F HA -0.089 4.440 4.527 0.003 0.000 0.299 95 F C 1.435 177.293 175.800 0.096 0.000 1.087 95 F CA 1.173 59.139 58.000 -0.057 0.000 1.340 95 F CB -0.129 38.785 39.000 -0.143 0.000 1.031 95 F HN -0.026 nan 8.300 nan 0.000 0.500 96 F N -0.098 119.811 119.950 -0.067 0.000 2.502 96 F HA -0.104 4.425 4.527 0.004 0.000 0.298 96 F C 1.773 177.475 175.800 -0.164 0.000 1.111 96 F CA 0.839 58.747 58.000 -0.154 0.000 1.445 96 F CB -0.301 38.699 39.000 -0.001 0.000 1.081 96 F HN 0.062 nan 8.300 nan 0.000 0.558 97 T N -3.002 111.602 114.554 0.084 0.000 3.200 97 T HA 0.078 4.431 4.350 0.005 0.000 0.284 97 T C 1.115 175.816 174.700 0.003 0.000 1.009 97 T CA -0.525 61.603 62.100 0.048 0.000 0.907 97 T CB -0.217 68.817 68.868 0.277 0.000 1.120 97 T HN 0.293 nan 8.240 nan 0.000 0.534 98 K N 1.273 121.629 120.400 -0.072 0.000 2.585 98 K HA 0.118 4.441 4.320 0.005 0.000 0.194 98 K C 2.025 178.566 176.600 -0.099 0.000 1.037 98 K CA 0.929 57.186 56.287 -0.051 0.000 0.964 98 K CB -0.621 31.831 32.500 -0.080 0.000 0.787 98 K HN 0.310 nan 8.250 nan 0.000 0.488 99 G N 0.396 109.070 108.800 -0.211 0.000 2.448 99 G HA2 -0.181 3.782 3.960 0.005 0.000 0.218 99 G HA3 -0.181 3.782 3.960 0.005 0.000 0.218 99 G C 0.888 175.648 174.900 -0.235 0.000 1.135 99 G CA 0.196 45.133 45.100 -0.273 0.000 0.784 99 G HN 0.401 nan 8.290 nan 0.000 0.543 100 Y N 1.120 121.379 120.300 -0.068 0.000 2.333 100 Y HA -0.102 4.451 4.550 0.005 0.000 0.290 100 Y C 2.747 178.614 175.900 -0.054 0.000 1.144 100 Y CA 1.161 59.228 58.100 -0.054 0.000 1.228 100 Y CB 0.149 38.594 38.460 -0.024 0.000 0.985 100 Y HN 0.358 nan 8.280 nan 0.000 0.542 101 Q N 0.878 120.733 119.800 0.092 0.000 2.294 101 Q HA 0.213 4.556 4.340 0.005 0.000 0.256 101 Q C -0.770 175.228 176.000 -0.004 0.000 0.907 101 Q CA 0.213 56.042 55.803 0.044 0.000 0.954 101 Q CB -0.083 28.681 28.738 0.043 0.000 1.102 101 Q HN 0.441 nan 8.270 nan 0.000 0.429 102 E N 0.523 120.702 120.200 -0.036 0.000 2.430 102 E HA 0.425 4.777 4.350 0.005 0.000 0.279 102 E C -1.239 175.298 176.600 -0.105 0.000 1.003 102 E CA -0.705 55.653 56.400 -0.071 0.000 0.801 102 E CB 2.159 31.799 29.700 -0.099 0.000 1.313 102 E HN 0.357 nan 8.360 nan 0.000 0.459 103 T N -2.122 112.371 114.554 -0.100 0.000 2.900 103 T HA 0.358 4.711 4.350 0.005 0.000 0.303 103 T C 0.777 175.423 174.700 -0.091 0.000 1.142 103 T CA -0.802 61.236 62.100 -0.103 0.000 1.007 103 T CB 1.070 69.910 68.868 -0.046 0.000 1.156 103 T HN 0.626 nan 8.240 nan 0.000 0.490 104 I N 1.216 121.743 120.570 -0.071 0.000 2.399 104 I HA -0.231 3.942 4.170 0.005 0.000 0.254 104 I C 2.031 178.138 176.117 -0.016 0.000 1.146 104 I CA 1.592 62.880 61.300 -0.019 0.000 1.412 104 I CB -0.181 37.850 38.000 0.053 0.000 1.076 104 I HN 0.779 nan 8.210 nan 0.000 0.432 105 S N 0.977 116.666 115.700 -0.018 0.000 2.359 105 S HA -0.220 4.253 4.470 0.005 0.000 0.224 105 S C 1.515 176.102 174.600 -0.021 0.000 1.035 105 S CA 1.665 59.855 58.200 -0.017 0.000 1.018 105 S CB -0.514 62.678 63.200 -0.014 0.000 0.876 105 S HN 0.562 nan 8.310 nan 0.000 0.448 106 D N 1.103 121.488 120.400 -0.025 0.000 2.172 106 D HA -0.110 4.533 4.640 0.005 0.000 0.196 106 D C 1.982 178.270 176.300 -0.021 0.000 0.999 106 D CA 1.127 55.114 54.000 -0.023 0.000 0.856 106 D CB -0.366 40.418 40.800 -0.026 0.000 0.934 106 D HN 0.312 nan 8.370 nan 0.000 0.453 107 V N 0.688 120.588 119.914 -0.022 0.000 2.283 107 V HA -0.094 4.029 4.120 0.005 0.000 0.239 107 V C 1.924 178.005 176.094 -0.021 0.000 1.035 107 V CA 0.221 62.511 62.300 -0.016 0.000 1.018 107 V CB -0.610 31.206 31.823 -0.012 0.000 0.658 107 V HN 0.067 nan 8.190 nan 0.000 0.459 108 L N 1.699 122.908 121.223 -0.023 0.000 4.555 108 L HA -0.425 3.918 4.340 0.005 0.000 0.054 108 L C 2.428 179.269 176.870 -0.048 0.000 2.553 108 L CA 2.621 57.442 54.840 -0.031 0.000 1.897 108 L CB -1.038 41.004 42.059 -0.028 0.000 2.513 108 L HN 0.754 nan 8.230 nan 0.000 0.740 109 N N -0.398 118.268 118.700 -0.056 0.000 2.182 109 N HA -0.262 4.481 4.740 0.005 0.000 0.192 109 N C 1.209 176.651 175.510 -0.112 0.000 1.007 109 N CA 2.125 55.126 53.050 -0.082 0.000 0.873 109 N CB -1.205 37.241 38.487 -0.069 0.000 0.998 109 N HN 0.692 nan 8.380 nan 0.000 0.436 110 D N 1.185 121.537 120.400 -0.081 0.000 2.220 110 D HA -0.126 4.517 4.640 0.005 0.000 0.198 110 D C 0.367 176.588 176.300 -0.131 0.000 1.001 110 D CA 1.775 55.727 54.000 -0.081 0.000 0.875 110 D CB -0.071 40.706 40.800 -0.038 0.000 0.921 110 D HN 0.625 nan 8.370 nan 0.000 0.454 111 A N 0.320 123.051 122.820 -0.148 0.000 3.005 111 A HA 0.493 4.816 4.320 0.005 0.000 0.308 111 A C -0.672 176.774 177.584 -0.231 0.000 1.173 111 A CA -0.496 51.404 52.037 -0.229 0.000 0.796 111 A CB 0.477 19.530 19.000 0.088 0.000 1.325 111 A HN 0.147 nan 8.150 nan 0.000 0.467 112 I N 1.772 122.040 120.570 -0.503 0.000 2.497 112 I HA 0.728 4.901 4.170 0.005 0.000 0.284 112 I C -1.844 174.042 176.117 -0.385 0.000 1.060 112 I CA -0.803 60.361 61.300 -0.226 0.000 1.071 112 I CB 0.875 38.805 38.000 -0.117 0.000 1.216 112 I HN 0.336 nan 8.210 nan 0.000 0.442 113 F N 4.579 124.545 119.950 0.028 0.000 2.483 113 F HA 0.518 5.046 4.527 0.002 0.000 0.329 113 F C 0.135 175.959 175.800 0.039 0.000 1.064 113 F CA -0.854 57.163 58.000 0.029 0.000 0.986 113 F CB 0.819 39.836 39.000 0.028 0.000 1.218 113 F HN 0.293 nan 8.300 nan 0.000 0.484 114 D N 1.358 121.885 120.400 0.213 0.000 2.317 114 D HA 0.195 4.838 4.640 0.005 0.000 0.234 114 D C 0.097 176.481 176.300 0.141 0.000 1.112 114 D CA 0.173 54.258 54.000 0.143 0.000 0.840 114 D CB 1.771 42.626 40.800 0.091 0.000 1.078 114 D HN 0.562 nan 8.370 nan 0.000 0.486 115 E N 1.088 121.369 120.200 0.135 0.000 2.758 115 E HA 0.022 4.375 4.350 0.005 0.000 0.215 115 E C -0.583 176.085 176.600 0.114 0.000 0.985 115 E CA -0.417 56.045 56.400 0.102 0.000 1.102 115 E CB -0.065 29.677 29.700 0.069 0.000 1.042 115 E HN 0.412 nan 8.360 nan 0.000 0.480 116 D N 0.488 120.957 120.400 0.115 0.000 2.704 116 D HA -0.285 4.358 4.640 0.005 0.000 0.232 116 D C -1.116 175.279 176.300 0.158 0.000 1.183 116 D CA 0.844 54.909 54.000 0.107 0.000 0.647 116 D CB -0.989 39.858 40.800 0.078 0.000 1.013 116 D HN 0.337 nan 8.370 nan 0.000 0.415 117 H N 0.201 119.297 119.070 0.044 0.000 2.469 117 H HA 0.520 5.079 4.556 0.005 0.000 0.342 117 H C -0.001 175.349 175.328 0.037 0.000 1.115 117 H CA -0.528 55.541 56.048 0.034 0.000 1.204 117 H CB 1.230 31.011 29.762 0.031 0.000 1.492 117 H HN 0.205 nan 8.280 nan 0.000 0.499 118 D N 1.468 121.659 120.400 -0.348 0.000 2.692 118 D HA 0.164 4.807 4.640 0.005 0.000 0.290 118 D C -0.418 175.698 176.300 -0.305 0.000 1.455 118 D CA -0.376 53.487 54.000 -0.228 0.000 0.796 118 D CB 0.323 41.066 40.800 -0.095 0.000 1.131 118 D HN 0.405 nan 8.370 nan 0.000 0.467 119 E N 0.132 119.974 120.200 -0.596 0.000 2.299 119 E HA 0.331 4.684 4.350 0.005 0.000 0.265 119 E C -0.452 176.010 176.600 -0.229 0.000 0.911 119 E CA -1.324 54.864 56.400 -0.353 0.000 0.789 119 E CB 2.212 31.733 29.700 -0.299 0.000 1.246 119 E HN 0.128 nan 8.360 nan 0.000 0.427 120 M N 1.994 121.536 119.600 -0.095 0.000 2.240 120 M HA -0.011 4.472 4.480 0.005 0.000 0.346 120 M C -1.190 175.080 176.300 -0.050 0.000 1.236 120 M CA 0.477 55.749 55.300 -0.047 0.000 0.986 120 M CB 0.232 32.836 32.600 0.007 0.000 1.786 120 M HN 0.182 nan 8.290 nan 0.000 0.457 121 V N 7.261 127.055 119.914 -0.200 0.000 2.540 121 V HA 0.559 4.682 4.120 0.005 0.000 0.302 121 V C -0.363 175.615 176.094 -0.194 0.000 1.035 121 V CA -0.633 61.526 62.300 -0.236 0.000 0.873 121 V CB 1.934 33.462 31.823 -0.492 0.000 0.992 121 V HN 0.745 nan 8.190 nan 0.000 0.428 122 I N 4.438 125.000 120.570 -0.013 0.000 2.533 122 I HA 0.549 4.721 4.170 0.005 0.000 0.290 122 I C -1.026 175.163 176.117 0.120 0.000 1.056 122 I CA -0.870 60.497 61.300 0.113 0.000 1.057 122 I CB 2.437 40.559 38.000 0.203 0.000 1.240 122 I HN 0.260 nan 8.210 nan 0.000 0.423 123 V N 6.606 126.618 119.914 0.164 0.000 2.407 123 V HA 0.425 4.548 4.120 0.005 0.000 0.291 123 V C -0.217 175.983 176.094 0.177 0.000 1.018 123 V CA -0.632 61.752 62.300 0.140 0.000 0.842 123 V CB 1.655 33.556 31.823 0.129 0.000 0.996 123 V HN 0.768 nan 8.190 nan 0.000 0.426 124 K N 2.082 122.583 120.400 0.167 0.000 2.352 124 K HA 0.667 4.990 4.320 0.005 0.000 0.240 124 K C -0.780 175.923 176.600 0.173 0.000 1.017 124 K CA -0.760 55.683 56.287 0.260 0.000 0.851 124 K CB 1.768 34.429 32.500 0.269 0.000 1.261 124 K HN 0.371 nan 8.250 nan 0.000 0.451 125 D N 0.592 121.106 120.400 0.190 0.000 2.718 125 D HA -0.145 4.497 4.640 0.005 0.000 0.242 125 D C -0.838 175.429 176.300 -0.056 0.000 1.123 125 D CA 0.848 54.870 54.000 0.036 0.000 0.690 125 D CB -1.118 39.736 40.800 0.091 0.000 1.059 125 D HN 0.515 nan 8.370 nan 0.000 0.429 126 I N 1.261 121.750 120.570 -0.135 0.000 2.301 126 I HA 0.054 4.226 4.170 0.005 0.000 0.292 126 I C 0.879 176.873 176.117 -0.205 0.000 1.046 126 I CA -0.510 60.718 61.300 -0.119 0.000 1.282 126 I CB 0.708 38.653 38.000 -0.091 0.000 1.409 126 I HN -0.167 nan 8.210 nan 0.000 0.484 127 D N 7.724 128.002 120.400 -0.204 0.000 2.472 127 D HA 0.276 4.919 4.640 0.005 0.000 0.237 127 D C -0.129 175.788 176.300 -0.638 0.000 1.141 127 D CA 0.485 54.257 54.000 -0.380 0.000 0.875 127 D CB 1.066 41.696 40.800 -0.283 0.000 1.192 127 D HN 0.375 nan 8.370 nan 0.000 0.450 128 M N 0.278 119.327 119.600 -0.919 0.000 2.520 128 M HA 0.684 5.167 4.480 0.005 0.000 0.283 128 M C -2.002 173.593 176.300 -1.175 0.000 1.237 128 M CA -0.774 53.972 55.300 -0.924 0.000 0.885 128 M CB 1.839 34.177 32.600 -0.436 0.000 1.727 128 M HN 0.057 nan 8.290 nan 0.000 0.468 129 F N -0.032 119.770 119.950 -0.247 0.000 2.561 129 F HA 0.885 5.414 4.527 0.004 0.000 0.313 129 F C 0.005 175.516 175.800 -0.481 0.000 1.126 129 F CA -0.657 57.136 58.000 -0.346 0.000 0.918 129 F CB 2.086 40.926 39.000 -0.267 0.000 1.199 129 F HN 0.902 nan 8.300 nan 0.000 0.444 130 S N 2.335 117.682 115.700 -0.589 0.000 2.671 130 S HA 0.793 5.266 4.470 0.005 0.000 0.277 130 S C -1.517 172.685 174.600 -0.664 0.000 1.165 130 S CA -0.730 57.030 58.200 -0.733 0.000 0.822 130 S CB 1.513 64.038 63.200 -1.124 0.000 1.150 130 S HN 0.513 nan 8.310 nan 0.000 0.479 131 M N 2.045 121.451 119.600 -0.323 0.000 2.364 131 M HA 0.354 4.836 4.480 0.005 0.000 0.334 131 M C -0.500 175.962 176.300 0.271 0.000 1.107 131 M CA -0.452 54.841 55.300 -0.013 0.000 0.988 131 M CB 0.888 33.523 32.600 0.058 0.000 1.673 131 M HN 0.815 nan 8.290 nan 0.000 0.441 132 C N 5.006 124.536 119.300 0.384 0.000 2.540 132 C HA 0.123 4.586 4.460 0.005 0.000 0.377 132 C C 1.725 176.861 174.990 0.243 0.000 1.274 132 C CA -0.189 59.053 59.018 0.373 0.000 1.718 132 C CB -0.961 27.001 27.740 0.370 0.000 2.391 132 C HN 1.027 nan 8.230 nan 0.000 0.565 133 E N 2.503 122.801 120.200 0.163 0.000 2.333 133 E HA -0.221 4.131 4.350 0.005 0.000 0.198 133 E C 1.037 177.771 176.600 0.224 0.000 1.007 133 E CA 1.515 58.014 56.400 0.165 0.000 0.845 133 E CB -0.240 29.543 29.700 0.138 0.000 0.766 133 E HN 0.962 nan 8.360 nan 0.000 0.507 134 H N -0.959 118.158 119.070 0.077 0.000 2.415 134 H HA 0.051 4.610 4.556 0.005 0.000 0.297 134 H C 0.907 176.071 175.328 -0.273 0.000 1.048 134 H CA 1.211 57.206 56.048 -0.087 0.000 1.365 134 H CB 0.266 29.977 29.762 -0.085 0.000 1.421 134 H HN 0.352 nan 8.280 nan 0.000 0.533 135 H N -1.044 118.153 119.070 0.212 0.000 3.170 135 H HA 0.252 4.811 4.556 0.004 0.000 0.264 135 H C 0.366 175.781 175.328 0.144 0.000 1.113 135 H CA -0.065 56.072 56.048 0.149 0.000 1.194 135 H CB 0.978 30.819 29.762 0.132 0.000 1.553 135 H HN 0.024 nan 8.280 nan 0.000 0.538 136 L N 0.644 122.022 121.223 0.258 0.000 4.089 136 L HA -0.186 4.157 4.340 0.005 0.000 0.408 136 L C -0.990 176.010 176.870 0.217 0.000 1.184 136 L CA -0.031 54.942 54.840 0.221 0.000 0.947 136 L CB -1.604 40.572 42.059 0.195 0.000 2.066 136 L HN 0.060 nan 8.230 nan 0.000 0.851 137 V N -0.336 119.713 119.914 0.226 0.000 2.667 137 V HA 0.591 4.713 4.120 0.005 0.000 0.308 137 V C -1.743 174.443 176.094 0.154 0.000 1.048 137 V CA -1.207 61.194 62.300 0.169 0.000 0.928 137 V CB 1.982 33.894 31.823 0.148 0.000 1.004 137 V HN -0.040 nan 8.190 nan 0.000 0.444 138 P HA 0.421 nan 4.420 nan 0.000 0.281 138 P C -1.353 175.990 177.300 0.071 0.000 1.249 138 P CA -0.344 62.740 63.100 -0.026 0.000 0.810 138 P CB 1.095 32.656 31.700 -0.231 0.000 1.008 139 F N -0.003 119.855 119.950 -0.153 0.000 2.493 139 F HA 0.644 5.174 4.527 0.006 0.000 0.329 139 F C -1.008 174.655 175.800 -0.228 0.000 1.126 139 F CA -1.443 56.387 58.000 -0.284 0.000 0.937 139 F CB 0.899 39.487 39.000 -0.686 0.000 1.146 139 F HN -0.044 nan 8.300 nan 0.000 0.442 140 V N 3.232 123.111 119.914 -0.060 0.000 2.732 140 V HA 1.006 5.129 4.120 0.005 0.000 0.310 140 V C 0.297 176.334 176.094 -0.096 0.000 1.053 140 V CA 0.051 62.294 62.300 -0.094 0.000 0.957 140 V CB 1.046 32.879 31.823 0.018 0.000 1.018 140 V HN 1.304 nan 8.190 nan 0.000 0.452 141 G N 3.236 111.924 108.800 -0.187 0.000 2.450 141 G HA2 0.522 4.485 3.960 0.005 0.000 0.273 141 G HA3 0.522 4.485 3.960 0.005 0.000 0.273 141 G C -1.523 173.240 174.900 -0.227 0.000 1.221 141 G CA -0.836 44.176 45.100 -0.146 0.000 0.900 141 G HN 0.530 nan 8.290 nan 0.000 0.483 142 R N -1.351 119.031 120.500 -0.196 0.000 2.837 142 R HA 0.734 5.077 4.340 0.005 0.000 0.271 142 R C -1.396 174.683 176.300 -0.367 0.000 0.993 142 R CA -0.728 55.200 56.100 -0.286 0.000 0.931 142 R CB 2.690 32.837 30.300 -0.255 0.000 1.206 142 R HN 0.383 nan 8.270 nan 0.000 0.474 143 V N 1.887 121.537 119.914 -0.438 0.000 2.735 143 V HA 0.428 4.551 4.120 0.005 0.000 0.310 143 V C -0.795 175.017 176.094 -0.469 0.000 1.061 143 V CA -0.918 61.170 62.300 -0.353 0.000 0.913 143 V CB 1.997 33.719 31.823 -0.167 0.000 1.005 143 V HN 0.690 nan 8.190 nan 0.000 0.428 144 H N 4.462 123.575 119.070 0.071 0.000 2.658 144 H HA 0.647 5.206 4.556 0.005 0.000 0.337 144 H C -0.902 174.578 175.328 0.253 0.000 1.009 144 H CA -0.364 55.764 56.048 0.132 0.000 1.231 144 H CB 2.174 31.983 29.762 0.079 0.000 1.508 144 H HN 0.471 nan 8.280 nan 0.000 0.517 145 I N 1.340 122.118 120.570 0.347 0.000 2.646 145 I HA 0.617 4.789 4.170 0.005 0.000 0.299 145 I C 0.342 176.613 176.117 0.256 0.000 1.036 145 I CA -0.817 60.634 61.300 0.251 0.000 1.074 145 I CB 2.649 40.736 38.000 0.145 0.000 1.258 145 I HN 0.626 nan 8.210 nan 0.000 0.430 146 G N 3.693 112.468 108.800 -0.043 0.000 2.742 146 G HA2 0.694 4.656 3.960 0.005 0.000 0.296 146 G HA3 0.694 4.656 3.960 0.005 0.000 0.296 146 G C -2.042 172.664 174.900 -0.323 0.000 1.436 146 G CA -0.435 44.575 45.100 -0.150 0.000 0.928 146 G HN 0.615 nan 8.290 nan 0.000 0.520 147 Y N -0.897 119.287 120.300 -0.194 0.000 2.592 147 Y HA 0.705 5.257 4.550 0.004 0.000 0.334 147 Y C -1.548 174.391 175.900 0.064 0.000 1.136 147 Y CA -1.730 56.238 58.100 -0.220 0.000 1.042 147 Y CB 1.473 39.814 38.460 -0.199 0.000 1.325 147 Y HN 0.476 nan 8.280 nan 0.000 0.457 148 L N 5.525 126.893 121.223 0.242 0.000 2.287 148 L HA 0.444 4.787 4.340 0.005 0.000 0.280 148 L C -2.277 174.696 176.870 0.171 0.000 1.055 148 L CA -1.988 52.944 54.840 0.153 0.000 0.863 148 L CB 1.424 43.587 42.059 0.173 0.000 1.245 148 L HN 0.476 nan 8.230 nan 0.000 0.432 149 P HA -0.020 nan 4.420 nan 0.000 0.269 149 P C -0.879 176.484 177.300 0.105 0.000 1.215 149 P CA -0.171 63.062 63.100 0.222 0.000 0.780 149 P CB 0.826 32.688 31.700 0.269 0.000 0.898 150 N N 1.593 120.352 118.700 0.099 0.000 2.914 150 N HA 0.086 4.828 4.740 0.005 0.000 0.304 150 N C 0.058 175.607 175.510 0.065 0.000 1.727 150 N CA -0.425 52.661 53.050 0.060 0.000 0.986 150 N CB -0.044 38.471 38.487 0.046 0.000 1.297 150 N HN 0.224 nan 8.380 nan 0.000 0.490 151 K N -0.866 119.582 120.400 0.079 0.000 4.528 151 K HA -0.241 4.082 4.320 0.005 0.000 0.441 151 K C -0.446 176.227 176.600 0.122 0.000 0.390 151 K CA 1.501 57.842 56.287 0.091 0.000 1.912 151 K CB -0.810 31.729 32.500 0.065 0.000 0.729 151 K HN 0.454 nan 8.250 nan 0.000 0.541 152 Q N 1.142 121.008 119.800 0.110 0.000 2.296 152 Q HA 0.380 4.723 4.340 0.005 0.000 0.262 152 Q C -0.503 175.607 176.000 0.183 0.000 0.981 152 Q CA -0.177 55.698 55.803 0.120 0.000 0.905 152 Q CB 1.487 30.264 28.738 0.065 0.000 1.186 152 Q HN 0.062 nan 8.270 nan 0.000 0.399 153 V N 3.607 123.654 119.914 0.221 0.000 2.769 153 V HA 0.445 4.568 4.120 0.005 0.000 0.312 153 V C -0.223 176.025 176.094 0.256 0.000 1.058 153 V CA -0.854 61.625 62.300 0.298 0.000 0.952 153 V CB 1.971 33.955 31.823 0.269 0.000 1.019 153 V HN 0.649 nan 8.190 nan 0.000 0.445 154 L N 1.951 123.322 121.223 0.247 0.000 2.317 154 L HA 0.723 5.066 4.340 0.005 0.000 0.281 154 L C 0.700 177.704 176.870 0.224 0.000 1.024 154 L CA -0.357 54.580 54.840 0.162 0.000 0.810 154 L CB 1.591 43.633 42.059 -0.029 0.000 1.240 154 L HN 0.829 nan 8.230 nan 0.000 0.427 155 G N 2.917 111.876 108.800 0.266 0.000 2.527 155 G HA2 0.241 4.204 3.960 0.005 0.000 0.248 155 G HA3 0.241 4.204 3.960 0.005 0.000 0.248 155 G C 0.898 175.876 174.900 0.131 0.000 1.231 155 G CA -0.537 44.692 45.100 0.215 0.000 0.838 155 G HN 0.716 nan 8.290 nan 0.000 0.570 156 L N 1.204 122.478 121.223 0.085 0.000 1.956 156 L HA -0.200 4.143 4.340 0.005 0.000 0.216 156 L C 3.193 180.104 176.870 0.068 0.000 1.073 156 L CA 1.969 56.852 54.840 0.071 0.000 0.762 156 L CB -0.731 41.355 42.059 0.046 0.000 0.889 156 L HN 0.557 nan 8.230 nan 0.000 0.433 157 S N -0.343 115.396 115.700 0.066 0.000 2.380 157 S HA -0.235 4.238 4.470 0.005 0.000 0.229 157 S C 1.936 176.570 174.600 0.057 0.000 1.043 157 S CA 1.572 59.808 58.200 0.060 0.000 1.038 157 S CB -0.212 63.026 63.200 0.062 0.000 0.872 157 S HN 0.244 nan 8.310 nan 0.000 0.456 158 K N 1.043 121.484 120.400 0.070 0.000 2.057 158 K HA 0.072 4.394 4.320 0.005 0.000 0.207 158 K C 1.925 178.548 176.600 0.038 0.000 1.049 158 K CA 0.649 56.967 56.287 0.051 0.000 0.931 158 K CB -0.846 31.689 32.500 0.059 0.000 0.714 158 K HN 0.206 nan 8.250 nan 0.000 0.440 159 L N 0.516 121.768 121.223 0.047 0.000 2.017 159 L HA -0.115 4.228 4.340 0.005 0.000 0.208 159 L C 1.978 178.868 176.870 0.034 0.000 1.073 159 L CA 2.126 56.989 54.840 0.037 0.000 0.745 159 L CB -0.991 41.106 42.059 0.063 0.000 0.894 159 L HN 0.194 nan 8.230 nan 0.000 0.432 160 A N -0.839 122.003 122.820 0.037 0.000 1.972 160 A HA -0.251 4.072 4.320 0.005 0.000 0.219 160 A C 2.533 180.131 177.584 0.023 0.000 1.169 160 A CA 1.827 53.881 52.037 0.028 0.000 0.635 160 A CB -0.625 18.396 19.000 0.035 0.000 0.810 160 A HN 0.486 nan 8.150 nan 0.000 0.446 161 R N -0.446 120.069 120.500 0.024 0.000 2.090 161 R HA 0.015 4.358 4.340 0.005 0.000 0.228 161 R C 1.851 178.154 176.300 0.005 0.000 1.110 161 R CA 1.281 57.387 56.100 0.010 0.000 0.973 161 R CB -0.312 29.993 30.300 0.009 0.000 0.869 161 R HN 0.582 nan 8.270 nan 0.000 0.440 162 I N 0.189 120.777 120.570 0.029 0.000 2.286 162 I HA -0.239 3.933 4.170 0.005 0.000 0.248 162 I C 2.030 178.224 176.117 0.128 0.000 1.115 162 I CA 0.880 62.228 61.300 0.079 0.000 1.392 162 I CB -0.060 37.991 38.000 0.084 0.000 1.065 162 I HN 0.029 nan 8.210 nan 0.000 0.418 163 V N 0.601 120.552 119.914 0.062 0.000 2.379 163 V HA -0.245 3.878 4.120 0.005 0.000 0.245 163 V C 2.480 178.584 176.094 0.016 0.000 1.044 163 V CA 1.965 64.289 62.300 0.041 0.000 1.036 163 V CB -0.556 31.259 31.823 -0.012 0.000 0.664 163 V HN 0.394 nan 8.190 nan 0.000 0.453 164 E N 0.657 120.852 120.200 -0.008 0.000 2.077 164 E HA -0.205 4.147 4.350 0.005 0.000 0.193 164 E C 2.012 178.558 176.600 -0.090 0.000 0.989 164 E CA 1.650 58.026 56.400 -0.039 0.000 0.800 164 E CB -0.344 29.342 29.700 -0.023 0.000 0.746 164 E HN 0.576 nan 8.360 nan 0.000 0.452 165 I N -0.385 120.117 120.570 -0.113 0.000 2.151 165 I HA -0.313 3.860 4.170 0.005 0.000 0.243 165 I C 1.661 177.578 176.117 -0.333 0.000 1.080 165 I CA 1.506 62.651 61.300 -0.258 0.000 1.339 165 I CB -0.278 37.501 38.000 -0.368 0.000 1.039 165 I HN 0.245 nan 8.210 nan 0.000 0.409 166 Y N 0.016 120.248 120.300 -0.114 0.000 2.517 166 Y HA -0.073 4.480 4.550 0.005 0.000 0.281 166 Y C 2.770 178.582 175.900 -0.148 0.000 1.125 166 Y CA 0.756 58.782 58.100 -0.123 0.000 1.283 166 Y CB -0.121 38.294 38.460 -0.075 0.000 1.042 166 Y HN 0.186 nan 8.280 nan 0.000 0.547 167 S N 0.030 115.721 115.700 -0.016 0.000 2.425 167 S HA 0.015 4.487 4.470 0.005 0.000 0.225 167 S C 1.016 175.509 174.600 -0.178 0.000 1.024 167 S CA 0.039 58.173 58.200 -0.109 0.000 0.951 167 S CB -0.168 62.949 63.200 -0.139 0.000 0.796 167 S HN 0.195 nan 8.310 nan 0.000 0.498 168 R N 3.025 123.411 120.500 -0.190 0.000 3.268 168 R HA 0.392 4.735 4.340 0.005 0.000 0.217 168 R C -0.114 176.002 176.300 -0.308 0.000 1.568 168 R CA 0.006 55.971 56.100 -0.224 0.000 1.322 168 R CB -0.674 29.475 30.300 -0.252 0.000 1.280 168 R HN 0.680 nan 8.270 nan 0.000 0.667 169 R N -0.722 119.608 120.500 -0.283 0.000 3.062 169 R HA 0.165 4.508 4.340 0.005 0.000 0.279 169 R C -1.258 174.989 176.300 -0.089 0.000 1.003 169 R CA -0.992 54.853 56.100 -0.425 0.000 0.872 169 R CB 0.335 29.971 30.300 -1.107 0.000 1.280 169 R HN 0.102 nan 8.270 nan 0.000 0.516 170 L N 2.317 123.624 121.223 0.139 0.000 2.559 170 L HA 0.105 4.448 4.340 0.005 0.000 0.274 170 L C 0.194 177.161 176.870 0.160 0.000 1.205 170 L CA 0.379 55.333 54.840 0.190 0.000 0.907 170 L CB 0.028 42.236 42.059 0.250 0.000 1.153 170 L HN 0.543 nan 8.230 nan 0.000 0.490 171 Q N 2.510 122.419 119.800 0.181 0.000 2.683 171 Q HA 0.650 4.992 4.340 0.005 0.000 0.302 171 Q C -1.274 174.836 176.000 0.184 0.000 1.042 171 Q CA -0.753 55.168 55.803 0.196 0.000 0.773 171 Q CB 3.083 31.955 28.738 0.223 0.000 1.508 171 Q HN 0.341 nan 8.270 nan 0.000 0.459 172 V N 1.590 121.576 119.914 0.121 0.000 2.524 172 V HA 0.110 4.233 4.120 0.005 0.000 0.297 172 V C 1.040 177.151 176.094 0.028 0.000 1.035 172 V CA -0.254 62.027 62.300 -0.033 0.000 0.867 172 V CB 1.721 33.494 31.823 -0.083 0.000 1.004 172 V HN 0.768 nan 8.190 nan 0.000 0.426 173 Q N 2.390 122.147 119.800 -0.071 0.000 2.118 173 Q HA -0.304 4.039 4.340 0.005 0.000 0.211 173 Q C 1.591 177.611 176.000 0.034 0.000 0.998 173 Q CA 2.782 58.602 55.803 0.029 0.000 0.872 173 Q CB 0.292 28.991 28.738 -0.066 0.000 0.925 173 Q HN 0.887 nan 8.270 nan 0.000 0.414 174 E N -0.138 120.054 120.200 -0.012 0.000 2.038 174 E HA -0.213 4.140 4.350 0.005 0.000 0.195 174 E C 1.864 178.464 176.600 -0.000 0.000 1.000 174 E CA 1.449 57.846 56.400 -0.005 0.000 0.803 174 E CB -0.251 29.440 29.700 -0.015 0.000 0.750 174 E HN 0.266 nan 8.360 nan 0.000 0.448 175 R N 0.228 120.731 120.500 0.005 0.000 2.070 175 R HA -0.137 4.206 4.340 0.005 0.000 0.233 175 R C 2.286 178.576 176.300 -0.018 0.000 1.137 175 R CA 1.214 57.314 56.100 0.000 0.000 0.945 175 R CB -0.458 29.856 30.300 0.023 0.000 0.845 175 R HN 0.222 nan 8.270 nan 0.000 0.430 176 L N 1.088 122.325 121.223 0.024 0.000 2.013 176 L HA -0.198 4.144 4.340 0.005 0.000 0.212 176 L C 1.942 178.782 176.870 -0.049 0.000 1.073 176 L CA 2.255 57.101 54.840 0.010 0.000 0.753 176 L CB -0.996 41.123 42.059 0.101 0.000 0.890 176 L HN 0.201 nan 8.230 nan 0.000 0.432 177 T N -0.620 113.925 114.554 -0.015 0.000 2.684 177 T HA -0.249 4.104 4.350 0.005 0.000 0.267 177 T C 1.950 176.608 174.700 -0.071 0.000 1.036 177 T CA 1.923 64.009 62.100 -0.024 0.000 1.148 177 T CB -0.214 68.661 68.868 0.011 0.000 0.863 177 T HN 0.333 nan 8.240 nan 0.000 0.436 178 K N 0.573 120.927 120.400 -0.076 0.000 2.057 178 K HA -0.071 4.252 4.320 0.005 0.000 0.206 178 K C 2.579 179.072 176.600 -0.179 0.000 1.050 178 K CA 1.104 57.332 56.287 -0.098 0.000 0.935 178 K CB -0.028 32.432 32.500 -0.067 0.000 0.715 178 K HN 0.384 nan 8.250 nan 0.000 0.439 179 Q N 0.239 119.879 119.800 -0.266 0.000 2.084 179 Q HA -0.150 4.192 4.340 0.005 0.000 0.202 179 Q C 2.092 177.710 176.000 -0.637 0.000 0.978 179 Q CA 1.586 57.070 55.803 -0.532 0.000 0.844 179 Q CB -0.085 28.176 28.738 -0.794 0.000 0.898 179 Q HN 0.367 nan 8.270 nan 0.000 0.426 180 I N 0.477 120.778 120.570 -0.448 0.000 2.286 180 I HA -0.266 3.907 4.170 0.005 0.000 0.248 180 I C 2.392 178.394 176.117 -0.191 0.000 1.115 180 I CA 0.837 61.972 61.300 -0.275 0.000 1.392 180 I CB -0.395 37.526 38.000 -0.132 0.000 1.065 180 I HN 0.172 nan 8.210 nan 0.000 0.418 181 A N 0.527 123.243 122.820 -0.173 0.000 1.858 181 A HA -0.141 4.182 4.320 0.005 0.000 0.216 181 A C 2.419 179.913 177.584 -0.150 0.000 1.190 181 A CA 1.658 53.605 52.037 -0.151 0.000 0.617 181 A CB -0.965 17.959 19.000 -0.125 0.000 0.827 181 A HN 0.216 nan 8.150 nan 0.000 0.443 182 V N -0.057 119.767 119.914 -0.149 0.000 2.407 182 V HA -0.230 3.893 4.120 0.005 0.000 0.248 182 V C 3.023 179.055 176.094 -0.103 0.000 1.055 182 V CA 1.828 64.058 62.300 -0.117 0.000 1.049 182 V CB -1.161 30.598 31.823 -0.107 0.000 0.662 182 V HN 0.617 nan 8.190 nan 0.000 0.455 183 A N -0.144 122.603 122.820 -0.122 0.000 1.933 183 A HA -0.151 4.172 4.320 0.005 0.000 0.218 183 A C 2.146 179.691 177.584 -0.065 0.000 1.175 183 A CA 1.785 53.795 52.037 -0.045 0.000 0.628 183 A CB -0.478 18.541 19.000 0.033 0.000 0.814 183 A HN 0.535 nan 8.150 nan 0.000 0.444 184 I N -0.613 119.888 120.570 -0.115 0.000 2.500 184 I HA -0.146 4.027 4.170 0.005 0.000 0.252 184 I C 2.318 178.327 176.117 -0.181 0.000 1.142 184 I CA 1.432 62.627 61.300 -0.174 0.000 1.451 184 I CB -0.453 37.411 38.000 -0.226 0.000 1.093 184 I HN 0.239 nan 8.210 nan 0.000 0.430 185 T N 0.245 114.715 114.554 -0.140 0.000 2.777 185 T HA -0.127 4.226 4.350 0.005 0.000 0.266 185 T C 1.709 176.359 174.700 -0.083 0.000 1.040 185 T CA 1.187 63.219 62.100 -0.113 0.000 1.141 185 T CB -0.196 68.618 68.868 -0.091 0.000 0.868 185 T HN 0.399 nan 8.240 nan 0.000 0.444 186 E N 1.395 121.554 120.200 -0.068 0.000 2.106 186 E HA 0.028 4.381 4.350 0.005 0.000 0.192 186 E C 2.141 178.712 176.600 -0.048 0.000 0.984 186 E CA 0.888 57.261 56.400 -0.045 0.000 0.806 186 E CB -0.123 29.562 29.700 -0.026 0.000 0.750 186 E HN 0.444 nan 8.360 nan 0.000 0.458 187 A N 0.165 122.947 122.820 -0.064 0.000 2.259 187 A HA 0.133 4.456 4.320 0.005 0.000 0.208 187 A C 1.473 179.008 177.584 -0.083 0.000 1.201 187 A CA 0.436 52.434 52.037 -0.066 0.000 0.824 187 A CB 0.070 19.030 19.000 -0.066 0.000 0.838 187 A HN 0.169 nan 8.150 nan 0.000 0.485 188 L N -3.502 117.668 121.223 -0.089 0.000 3.923 188 L HA 0.102 4.445 4.340 0.005 0.000 0.374 188 L C -0.097 176.746 176.870 -0.045 0.000 1.137 188 L CA -0.274 54.517 54.840 -0.081 0.000 1.351 188 L CB 0.241 42.205 42.059 -0.158 0.000 1.720 188 L HN 0.226 nan 8.230 nan 0.000 0.634 189 Q N 1.225 120.998 119.800 -0.044 0.000 2.431 189 Q HA -0.157 4.186 4.340 0.005 0.000 0.344 189 Q C -2.280 173.718 176.000 -0.004 0.000 1.384 189 Q CA 0.419 56.209 55.803 -0.022 0.000 0.984 189 Q CB -1.273 27.459 28.738 -0.011 0.000 1.204 189 Q HN 0.307 nan 8.270 nan 0.000 0.392 190 P HA 0.212 nan 4.420 nan 0.000 0.279 190 P C -0.020 177.306 177.300 0.043 0.000 1.276 190 P CA 0.107 63.230 63.100 0.038 0.000 0.801 190 P CB 1.051 32.780 31.700 0.048 0.000 1.127 191 A N -0.108 122.755 122.820 0.072 0.000 2.119 191 A HA 0.405 4.728 4.320 0.005 0.000 0.216 191 A C 1.073 178.713 177.584 0.094 0.000 1.152 191 A CA 1.396 53.474 52.037 0.068 0.000 0.708 191 A CB -0.944 18.095 19.000 0.065 0.000 0.805 191 A HN 0.786 nan 8.150 nan 0.000 0.460 192 G N -2.582 106.284 108.800 0.111 0.000 2.466 192 G HA2 0.504 4.467 3.960 0.005 0.000 0.291 192 G HA3 0.504 4.467 3.960 0.005 0.000 0.291 192 G C -1.621 173.199 174.900 -0.134 0.000 1.460 192 G CA 0.230 45.400 45.100 0.117 0.000 0.791 192 G HN 1.193 nan 8.290 nan 0.000 0.505 193 V N -0.707 118.903 119.914 -0.506 0.000 3.000 193 V HA 0.943 5.066 4.120 0.005 0.000 0.300 193 V C -0.425 174.960 176.094 -1.180 0.000 1.251 193 V CA 0.465 62.218 62.300 -0.913 0.000 0.972 193 V CB 2.022 33.612 31.823 -0.389 0.000 1.065 193 V HN 2.072 nan 8.190 nan 0.000 0.431 194 G N 3.825 111.776 108.800 -1.416 0.000 2.662 194 G HA2 0.690 4.653 3.960 0.005 0.000 0.302 194 G HA3 0.690 4.653 3.960 0.005 0.000 0.302 194 G C -1.779 172.925 174.900 -0.326 0.000 1.389 194 G CA -0.566 44.075 45.100 -0.764 0.000 0.998 194 G HN 1.094 nan 8.290 nan 0.000 0.502 195 V N 1.488 121.405 119.914 0.004 0.000 2.638 195 V HA 0.676 4.799 4.120 0.005 0.000 0.306 195 V C -0.541 175.690 176.094 0.229 0.000 1.052 195 V CA -0.731 61.645 62.300 0.126 0.000 0.885 195 V CB 1.891 33.722 31.823 0.013 0.000 0.999 195 V HN 0.625 nan 8.190 nan 0.000 0.424 196 V N 5.639 125.722 119.914 0.282 0.000 2.638 196 V HA 0.586 4.709 4.120 0.005 0.000 0.306 196 V C -0.613 175.578 176.094 0.160 0.000 1.052 196 V CA -0.401 62.037 62.300 0.231 0.000 0.885 196 V CB 2.134 34.105 31.823 0.247 0.000 0.999 196 V HN 0.714 nan 8.190 nan 0.000 0.424 197 I N 4.306 124.940 120.570 0.106 0.000 2.465 197 I HA 0.534 4.707 4.170 0.005 0.000 0.291 197 I C -0.453 175.707 176.117 0.072 0.000 1.014 197 I CA -0.500 60.831 61.300 0.052 0.000 1.093 197 I CB 2.210 40.240 38.000 0.050 0.000 1.267 197 I HN 0.798 nan 8.210 nan 0.000 0.431 198 E N 6.001 126.230 120.200 0.048 0.000 2.218 198 E HA 0.839 5.191 4.350 0.005 0.000 0.263 198 E C -1.441 175.181 176.600 0.037 0.000 0.879 198 E CA -0.896 55.542 56.400 0.063 0.000 0.762 198 E CB 2.445 32.199 29.700 0.088 0.000 1.166 198 E HN 0.612 nan 8.360 nan 0.000 0.415 199 A N 2.551 125.406 122.820 0.059 0.000 2.556 199 A HA 0.682 5.005 4.320 0.005 0.000 0.294 199 A C -0.773 176.839 177.584 0.046 0.000 1.091 199 A CA -0.824 51.233 52.037 0.035 0.000 0.704 199 A CB 2.225 21.268 19.000 0.071 0.000 1.300 199 A HN 0.484 nan 8.150 nan 0.000 0.406 200 T N 1.999 116.559 114.554 0.011 0.000 2.771 200 T HA 0.436 4.789 4.350 0.005 0.000 0.281 200 T C -0.740 173.961 174.700 0.001 0.000 0.982 200 T CA -0.059 62.069 62.100 0.046 0.000 0.978 200 T CB 0.035 68.926 68.868 0.038 0.000 0.930 200 T HN 0.500 nan 8.240 nan 0.000 0.447 201 H N 4.242 123.340 119.070 0.046 0.000 2.594 201 H HA 0.203 4.762 4.556 0.005 0.000 0.304 201 H C 0.863 176.208 175.328 0.028 0.000 1.068 201 H CA -0.418 55.658 56.048 0.048 0.000 1.308 201 H CB 1.331 31.062 29.762 -0.052 0.000 1.409 201 H HN 0.561 nan 8.280 nan 0.000 0.460 202 M N 2.526 122.196 119.600 0.117 0.000 2.435 202 M HA -0.141 4.342 4.480 0.005 0.000 0.262 202 M C 1.993 178.315 176.300 0.035 0.000 1.065 202 M CA 1.091 56.431 55.300 0.067 0.000 1.076 202 M CB -0.024 32.609 32.600 0.056 0.000 1.403 202 M HN 0.674 nan 8.290 nan 0.000 0.454 203 C N -1.429 117.883 119.300 0.020 0.000 2.507 203 C HA 0.245 4.708 4.460 0.005 0.000 0.301 203 C C 1.646 176.575 174.990 -0.101 0.000 1.351 203 C CA -0.240 58.712 59.018 -0.110 0.000 1.650 203 C CB -1.610 25.939 27.740 -0.318 0.000 1.676 203 C HN 0.694 nan 8.230 nan 0.000 0.594 204 M N -1.190 118.396 119.600 -0.024 0.000 2.163 204 M HA 0.161 4.644 4.480 0.005 0.000 0.356 204 M C 1.188 177.489 176.300 0.002 0.000 0.863 204 M CA 0.371 55.660 55.300 -0.019 0.000 1.113 204 M CB 0.564 33.158 32.600 -0.010 0.000 2.038 204 M HN 0.218 nan 8.290 nan 0.000 0.691 205 V N 1.033 120.956 119.914 0.015 0.000 2.249 205 V HA -0.156 3.966 4.120 0.005 0.000 0.239 205 V C 2.100 178.201 176.094 0.011 0.000 1.038 205 V CA 1.814 64.125 62.300 0.018 0.000 1.005 205 V CB -0.463 31.376 31.823 0.027 0.000 0.646 205 V HN 0.432 nan 8.190 nan 0.000 0.455 206 M N -0.780 118.826 119.600 0.009 0.000 2.115 206 M HA 0.008 4.490 4.480 0.005 0.000 0.261 206 M C 1.484 177.784 176.300 0.001 0.000 1.079 206 M CA 1.422 56.727 55.300 0.008 0.000 1.143 206 M CB -0.320 32.288 32.600 0.013 0.000 1.332 206 M HN 0.162 nan 8.290 nan 0.000 0.421 207 R N -0.371 120.122 120.500 -0.012 0.000 2.828 207 R HA 0.238 4.581 4.340 0.005 0.000 0.270 207 R C 1.274 177.560 176.300 -0.022 0.000 1.244 207 R CA 0.454 56.541 56.100 -0.023 0.000 1.143 207 R CB -0.356 29.909 30.300 -0.059 0.000 1.128 207 R HN 0.527 nan 8.270 nan 0.000 0.587 208 G N -1.177 107.609 108.800 -0.023 0.000 2.674 208 G HA2 -0.388 3.574 3.960 0.005 0.000 0.236 208 G HA3 -0.388 3.574 3.960 0.005 0.000 0.236 208 G C 0.639 175.535 174.900 -0.006 0.000 1.178 208 G CA 1.150 46.240 45.100 -0.016 0.000 0.721 208 G HN 0.751 nan 8.290 nan 0.000 0.515 209 V N -3.474 116.438 119.914 -0.003 0.000 6.801 209 V HA 0.305 4.427 4.120 0.005 0.000 0.070 209 V C -0.808 175.288 176.094 0.003 0.000 0.950 209 V CA 1.869 64.170 62.300 0.001 0.000 0.738 209 V CB -0.310 31.514 31.823 0.001 0.000 0.625 209 V HN 1.520 nan 8.190 nan 0.000 0.760 210 Q N 1.289 121.091 119.800 0.003 0.000 4.095 210 Q HA 0.299 4.641 4.340 0.005 0.000 0.145 210 Q C -1.372 174.632 176.000 0.007 0.000 0.849 210 Q CA 0.047 55.853 55.803 0.006 0.000 0.832 210 Q CB 0.632 29.374 28.738 0.007 0.000 1.511 210 Q HN 0.840 nan 8.270 nan 0.000 0.477 211 K N 2.757 123.162 120.400 0.008 0.000 3.237 211 K HA 0.294 4.617 4.320 0.005 0.000 0.197 211 K C 1.001 177.613 176.600 0.019 0.000 1.133 211 K CA -0.151 56.142 56.287 0.011 0.000 0.944 211 K CB 0.560 33.063 32.500 0.006 0.000 0.952 211 K HN 0.357 nan 8.250 nan 0.000 0.515 212 M N 0.360 119.972 119.600 0.021 0.000 2.476 212 M HA -0.076 4.407 4.480 0.005 0.000 0.262 212 M C 1.031 177.347 176.300 0.027 0.000 1.079 212 M CA 1.556 56.873 55.300 0.027 0.000 1.104 212 M CB -0.043 32.571 32.600 0.024 0.000 1.409 212 M HN 0.399 nan 8.290 nan 0.000 0.467 213 N N -0.242 118.471 118.700 0.021 0.000 2.120 213 N HA -0.106 4.637 4.740 0.005 0.000 0.188 213 N C 0.560 176.084 175.510 0.023 0.000 1.024 213 N CA 0.513 53.574 53.050 0.019 0.000 0.852 213 N CB -0.019 38.477 38.487 0.014 0.000 1.003 213 N HN 0.255 nan 8.380 nan 0.000 0.424 214 S N 0.828 116.543 115.700 0.025 0.000 2.558 214 S HA 0.024 4.497 4.470 0.005 0.000 0.293 214 S C -0.292 174.335 174.600 0.046 0.000 1.292 214 S CA 0.340 58.557 58.200 0.028 0.000 1.063 214 S CB 0.379 63.592 63.200 0.022 0.000 0.831 214 S HN 0.073 nan 8.310 nan 0.000 0.499 215 K N 2.561 122.987 120.400 0.043 0.000 2.443 215 K HA 0.448 4.771 4.320 0.005 0.000 0.252 215 K C -0.982 175.654 176.600 0.059 0.000 0.933 215 K CA -0.386 55.936 56.287 0.058 0.000 0.792 215 K CB 2.087 34.612 32.500 0.042 0.000 1.185 215 K HN 0.539 nan 8.250 nan 0.000 0.425 216 T N 1.975 116.586 114.554 0.095 0.000 2.795 216 T HA 0.462 4.815 4.350 0.005 0.000 0.282 216 T C -0.806 173.935 174.700 0.068 0.000 0.980 216 T CA -0.632 61.510 62.100 0.071 0.000 1.012 216 T CB 0.920 69.842 68.868 0.090 0.000 0.936 216 T HN 0.150 nan 8.240 nan 0.000 0.457 217 V N 4.331 124.271 119.914 0.044 0.000 2.448 217 V HA 0.680 4.803 4.120 0.005 0.000 0.295 217 V C 0.344 176.464 176.094 0.043 0.000 1.025 217 V CA -0.828 61.502 62.300 0.050 0.000 0.859 217 V CB 1.670 33.518 31.823 0.041 0.000 0.988 217 V HN 1.111 nan 8.190 nan 0.000 0.431 218 T N 0.982 115.570 114.554 0.056 0.000 2.916 218 T HA 0.902 5.255 4.350 0.005 0.000 0.292 218 T C -0.399 174.343 174.700 0.070 0.000 1.055 218 T CA -0.592 61.538 62.100 0.049 0.000 1.009 218 T CB 2.088 70.979 68.868 0.039 0.000 1.118 218 T HN 0.924 nan 8.240 nan 0.000 0.497 219 S N 0.090 115.831 115.700 0.068 0.000 2.570 219 S HA 0.783 5.255 4.470 0.005 0.000 0.270 219 S C -1.257 173.387 174.600 0.073 0.000 1.149 219 S CA -0.866 57.392 58.200 0.096 0.000 0.837 219 S CB 1.789 65.067 63.200 0.130 0.000 1.124 219 S HN 0.934 nan 8.310 nan 0.000 0.465 220 T N 2.991 117.591 114.554 0.077 0.000 2.991 220 T HA 0.558 4.910 4.350 0.005 0.000 0.303 220 T C -1.133 173.591 174.700 0.039 0.000 1.015 220 T CA -0.618 61.504 62.100 0.038 0.000 1.007 220 T CB 1.225 70.089 68.868 -0.007 0.000 1.034 220 T HN 0.663 nan 8.240 nan 0.000 0.446 221 M N 4.527 124.161 119.600 0.056 0.000 2.190 221 M HA 0.524 5.007 4.480 0.005 0.000 0.312 221 M C -1.148 175.183 176.300 0.052 0.000 0.990 221 M CA -0.489 54.862 55.300 0.086 0.000 0.927 221 M CB 1.470 34.180 32.600 0.183 0.000 1.571 221 M HN 0.428 nan 8.290 nan 0.000 0.427 222 L N 1.263 122.488 121.223 0.002 0.000 2.333 222 L HA 0.934 5.276 4.340 0.005 0.000 0.269 222 L C 1.041 177.942 176.870 0.052 0.000 1.010 222 L CA -0.542 54.299 54.840 0.002 0.000 0.818 222 L CB 1.853 43.879 42.059 -0.054 0.000 1.306 222 L HN 0.947 nan 8.230 nan 0.000 0.430 223 G N 0.912 109.744 108.800 0.053 0.000 2.550 223 G HA2 -0.304 3.658 3.960 0.005 0.000 0.277 223 G HA3 -0.304 3.658 3.960 0.005 0.000 0.277 223 G C 0.846 175.813 174.900 0.112 0.000 1.190 223 G CA 0.516 45.660 45.100 0.074 0.000 0.971 223 G HN 0.949 nan 8.290 nan 0.000 0.559 224 V N -2.339 117.657 119.914 0.136 0.000 2.688 224 V HA 0.028 4.151 4.120 0.005 0.000 0.256 224 V C 2.481 178.633 176.094 0.096 0.000 1.084 224 V CA 2.867 65.224 62.300 0.094 0.000 1.103 224 V CB -0.975 30.884 31.823 0.060 0.000 0.688 224 V HN 0.606 nan 8.190 nan 0.000 0.480 225 F N 0.487 120.419 119.950 -0.030 0.000 2.365 225 F HA 0.030 4.560 4.527 0.005 0.000 0.300 225 F C 2.755 178.554 175.800 -0.001 0.000 1.090 225 F CA 1.811 59.792 58.000 -0.032 0.000 1.408 225 F CB -0.070 38.880 39.000 -0.084 0.000 1.060 225 F HN 0.075 nan 8.300 nan 0.000 0.534 226 R N 0.165 120.764 120.500 0.164 0.000 2.146 226 R HA -0.029 4.314 4.340 0.005 0.000 0.206 226 R C 1.675 178.009 176.300 0.056 0.000 1.049 226 R CA 0.849 57.007 56.100 0.098 0.000 1.029 226 R CB 0.106 30.451 30.300 0.075 0.000 0.949 226 R HN 0.099 nan 8.270 nan 0.000 0.471 227 E N 0.476 120.702 120.200 0.044 0.000 2.276 227 E HA -0.040 4.313 4.350 0.005 0.000 0.193 227 E C -0.322 176.281 176.600 0.006 0.000 0.983 227 E CA 0.438 56.852 56.400 0.022 0.000 0.861 227 E CB 0.055 29.767 29.700 0.020 0.000 0.817 227 E HN 0.199 nan 8.360 nan 0.000 0.485 228 D N 1.809 122.204 120.400 -0.008 0.000 2.412 228 D HA 0.084 4.727 4.640 0.005 0.000 0.224 228 D C -1.571 174.702 176.300 -0.046 0.000 1.093 228 D CA -2.470 51.511 54.000 -0.032 0.000 0.850 228 D CB 1.495 42.264 40.800 -0.050 0.000 1.046 228 D HN -0.212 nan 8.370 nan 0.000 0.507 229 P HA -0.203 nan 4.420 nan 0.000 0.218 229 P C 0.972 178.246 177.300 -0.043 0.000 1.148 229 P CA 0.851 63.936 63.100 -0.025 0.000 0.822 229 P CB 0.468 32.159 31.700 -0.014 0.000 0.784 230 K N -0.343 120.025 120.400 -0.053 0.000 2.057 230 K HA -0.031 4.291 4.320 0.005 0.000 0.206 230 K C 2.252 178.794 176.600 -0.098 0.000 1.050 230 K CA 1.357 57.608 56.287 -0.061 0.000 0.935 230 K CB -1.508 30.960 32.500 -0.054 0.000 0.715 230 K HN 0.165 nan 8.250 nan 0.000 0.439 231 T N 1.108 115.570 114.554 -0.153 0.000 2.746 231 T HA -0.119 4.234 4.350 0.005 0.000 0.267 231 T C 1.969 176.481 174.700 -0.313 0.000 1.039 231 T CA 1.117 63.045 62.100 -0.286 0.000 1.142 231 T CB -0.054 68.562 68.868 -0.419 0.000 0.866 231 T HN 0.260 nan 8.240 nan 0.000 0.444 232 R N 0.820 121.194 120.500 -0.209 0.000 2.091 232 R HA -0.129 4.214 4.340 0.005 0.000 0.238 232 R C 2.245 178.563 176.300 0.029 0.000 1.136 232 R CA 1.672 57.743 56.100 -0.048 0.000 0.959 232 R CB -0.082 30.226 30.300 0.014 0.000 0.856 232 R HN 0.494 nan 8.270 nan 0.000 0.437 233 E N -0.206 119.982 120.200 -0.019 0.000 2.072 233 E HA -0.212 4.141 4.350 0.005 0.000 0.190 233 E C 1.863 178.450 176.600 -0.022 0.000 0.982 233 E CA 1.313 57.701 56.400 -0.019 0.000 0.803 233 E CB 0.008 29.692 29.700 -0.028 0.000 0.755 233 E HN 0.419 nan 8.360 nan 0.000 0.453 234 E N 0.194 120.378 120.200 -0.027 0.000 2.110 234 E HA -0.221 4.132 4.350 0.005 0.000 0.193 234 E C 1.832 178.457 176.600 0.042 0.000 0.988 234 E CA 0.840 57.231 56.400 -0.014 0.000 0.804 234 E CB -0.120 29.558 29.700 -0.036 0.000 0.745 234 E HN 0.206 nan 8.360 nan 0.000 0.458 235 F N 1.485 121.373 119.950 -0.105 0.000 2.102 235 F HA -0.117 4.412 4.527 0.004 0.000 0.298 235 F C 1.795 177.593 175.800 -0.002 0.000 1.105 235 F CA 1.429 59.415 58.000 -0.023 0.000 1.239 235 F CB -0.449 38.568 39.000 0.028 0.000 0.991 235 F HN 0.015 nan 8.300 nan 0.000 0.474 236 L N -0.631 120.453 121.223 -0.231 0.000 2.201 236 L HA -0.182 4.160 4.340 0.005 0.000 0.212 236 L C 2.292 179.018 176.870 -0.239 0.000 1.105 236 L CA 1.466 56.098 54.840 -0.348 0.000 0.775 236 L CB -1.134 40.819 42.059 -0.176 0.000 0.913 236 L HN 0.172 nan 8.230 nan 0.000 0.440 237 T N 0.015 114.486 114.554 -0.137 0.000 2.732 237 T HA -0.091 4.262 4.350 0.005 0.000 0.261 237 T C 1.791 176.427 174.700 -0.108 0.000 1.040 237 T CA 0.843 62.883 62.100 -0.101 0.000 1.145 237 T CB -0.064 68.769 68.868 -0.058 0.000 0.866 237 T HN 0.024 nan 8.240 nan 0.000 0.427 238 L N 1.552 122.724 121.223 -0.084 0.000 2.353 238 L HA 0.056 4.399 4.340 0.005 0.000 0.220 238 L C 2.057 178.866 176.870 -0.102 0.000 1.133 238 L CA 1.333 56.140 54.840 -0.055 0.000 0.798 238 L CB -1.010 41.062 42.059 0.022 0.000 0.922 238 L HN 0.509 nan 8.230 nan 0.000 0.445 239 I N -5.092 115.342 120.570 -0.228 0.000 3.939 239 I HA 0.067 4.239 4.170 0.005 0.000 0.313 239 I C 2.474 178.401 176.117 -0.316 0.000 1.274 239 I CA -0.004 61.108 61.300 -0.313 0.000 1.301 239 I CB -0.226 37.438 38.000 -0.559 0.000 1.105 239 I HN -0.017 nan 8.210 nan 0.000 0.427 240 R N 1.992 122.338 120.500 -0.257 0.000 2.196 240 R HA -0.195 4.148 4.340 0.005 0.000 0.234 240 R C 1.657 177.874 176.300 -0.139 0.000 1.113 240 R CA 2.260 58.246 56.100 -0.189 0.000 0.899 240 R CB -0.525 29.694 30.300 -0.135 0.000 0.863 240 R HN 0.505 nan 8.270 nan 0.000 0.430 241 S N 0.000 115.640 115.700 -0.100 0.000 2.498 241 S HA 0.000 4.473 4.470 0.005 0.000 0.327 241 S CA 0.000 58.161 58.200 -0.066 0.000 1.107 241 S CB 0.000 63.172 63.200 -0.046 0.000 0.593 241 S HN 0.000 nan 8.310 nan 0.000 0.517