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 3itg_1_B DATA FIRST_RESID 87 DATA SEQUENCE PQSVSRAAIT AAYRRPETEA VSMLLEQARL PQPVAEQAHK LAYQLADKLR DATA SEQUENCE NXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXG EQFVTGETIA EALANARKLE EKGFRYSYDM DATA SEQUENCE LGEAALTAAD AQAYMVSYQQ AIHAIGKASN GRGIYEGPGI SIXLSALHPR DATA SEQUENCE YSRAQYDRVM EELYPRLKSL TLLARQYDIG INIDAEESDR LEISLDLLEK DATA SEQUENCE LCFEPELAGW NGIGFVIQAY QKRCPLVIDY LIDLATRSRR RLMIRLVKGA DATA SEQUENCE YWDSEIKRAQ MDGLEGYPVY TRKVYTDVSY LACAKKLLAV PNLIYPQFAT DATA SEQUENCE HNAHTLAAIY QLAGQNYYPG QYEFQCLHGM GEPLYEQVTG KVADGKLNRP DATA SEQUENCE CRIYAPVGTH ETLLAYLVRX XXXXGANTSF VNRIADTSLP LDELVADPVT DATA SEQUENCE AVEKLAQQEG QTGLPHPKIP LPRD 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 87 P HA 0.000 nan 4.420 nan 0.000 0.216 87 P C 0.000 177.275 177.300 -0.041 0.000 1.155 87 P CA 0.000 63.070 63.100 -0.050 0.000 0.800 87 P CB 0.000 31.664 31.700 -0.061 0.000 0.726 88 Q N 0.467 120.246 119.800 -0.035 0.000 2.266 88 Q HA 0.684 5.022 4.340 -0.003 0.000 0.261 88 Q C 0.081 176.084 176.000 0.005 0.000 0.985 88 Q CA -0.941 54.852 55.803 -0.017 0.000 0.873 88 Q CB 2.134 30.846 28.738 -0.043 0.000 1.306 88 Q HN 0.611 nan 8.270 nan 0.000 0.447 89 S N -0.119 115.613 115.700 0.053 0.000 2.614 89 S HA 0.129 4.597 4.470 -0.003 0.000 0.265 89 S C 1.182 175.814 174.600 0.054 0.000 1.303 89 S CA -0.742 57.498 58.200 0.066 0.000 1.000 89 S CB 0.747 64.022 63.200 0.126 0.000 0.935 89 S HN 0.448 nan 8.310 nan 0.000 0.551 90 V N 1.790 121.731 119.914 0.046 0.000 2.407 90 V HA -0.159 3.959 4.120 -0.003 0.000 0.248 90 V C 2.733 178.858 176.094 0.052 0.000 1.055 90 V CA 2.356 64.677 62.300 0.035 0.000 1.049 90 V CB -1.440 30.399 31.823 0.028 0.000 0.662 90 V HN 0.955 nan 8.190 nan 0.000 0.455 91 S N -0.172 115.583 115.700 0.091 0.000 2.383 91 S HA -0.215 4.253 4.470 -0.003 0.000 0.227 91 S C 2.104 176.787 174.600 0.139 0.000 1.026 91 S CA 1.638 59.913 58.200 0.126 0.000 0.981 91 S CB -0.368 62.931 63.200 0.164 0.000 0.818 91 S HN 0.518 nan 8.310 nan 0.000 0.472 92 R N 2.360 122.952 120.500 0.153 0.000 2.073 92 R HA 0.080 4.418 4.340 -0.003 0.000 0.234 92 R C 2.094 178.322 176.300 -0.120 0.000 1.134 92 R CA 1.753 57.793 56.100 -0.101 0.000 0.952 92 R CB -1.049 29.171 30.300 -0.134 0.000 0.850 92 R HN 0.305 nan 8.270 nan 0.000 0.433 93 A N 0.065 122.856 122.820 -0.049 0.000 2.067 93 A HA 0.070 4.388 4.320 -0.003 0.000 0.219 93 A C 2.225 179.789 177.584 -0.033 0.000 1.158 93 A CA 1.404 53.413 52.037 -0.048 0.000 0.661 93 A CB -0.763 18.221 19.000 -0.028 0.000 0.801 93 A HN 0.481 nan 8.150 nan 0.000 0.452 94 A N -0.231 122.582 122.820 -0.013 0.000 2.119 94 A HA 0.052 4.370 4.320 -0.003 0.000 0.217 94 A C 1.940 179.521 177.584 -0.006 0.000 1.153 94 A CA 1.059 53.097 52.037 0.001 0.000 0.692 94 A CB -0.525 18.489 19.000 0.023 0.000 0.799 94 A HN 0.510 nan 8.150 nan 0.000 0.458 95 I N -0.298 120.252 120.570 -0.033 0.000 2.252 95 I HA -0.218 3.950 4.170 -0.003 0.000 0.245 95 I C 2.523 178.614 176.117 -0.044 0.000 1.102 95 I CA 1.664 62.937 61.300 -0.045 0.000 1.385 95 I CB -0.666 37.276 38.000 -0.098 0.000 1.064 95 I HN 0.264 nan 8.210 nan 0.000 0.414 96 T N 1.114 115.643 114.554 -0.042 0.000 2.685 96 T HA -0.291 4.057 4.350 -0.003 0.000 0.268 96 T C 2.046 176.780 174.700 0.057 0.000 1.034 96 T CA 1.591 63.692 62.100 0.003 0.000 1.149 96 T CB -0.521 68.356 68.868 0.015 0.000 0.860 96 T HN 0.518 nan 8.240 nan 0.000 0.449 97 A N 1.326 124.167 122.820 0.034 0.000 1.986 97 A HA 0.124 4.442 4.320 -0.003 0.000 0.220 97 A C 2.434 180.051 177.584 0.056 0.000 1.171 97 A CA 1.753 53.815 52.037 0.041 0.000 0.640 97 A CB -0.817 18.198 19.000 0.024 0.000 0.811 97 A HN 0.579 nan 8.150 nan 0.000 0.451 98 A N -2.544 120.307 122.820 0.052 0.000 2.275 98 A HA 0.256 4.573 4.320 -0.003 0.000 0.212 98 A C 1.531 179.171 177.584 0.094 0.000 1.201 98 A CA 0.322 52.392 52.037 0.055 0.000 0.843 98 A CB -0.703 18.320 19.000 0.038 0.000 0.873 98 A HN 0.642 nan 8.150 nan 0.000 0.492 99 Y N 1.505 121.790 120.300 -0.025 0.000 2.029 99 Y HA -0.349 4.199 4.550 -0.003 0.000 0.269 99 Y C 1.813 177.682 175.900 -0.051 0.000 1.201 99 Y CA 2.084 60.162 58.100 -0.036 0.000 1.115 99 Y CB 0.149 38.586 38.460 -0.040 0.000 0.945 99 Y HN 0.457 nan 8.280 nan 0.000 0.497 100 R N 0.244 120.849 120.500 0.174 0.000 2.688 100 R HA 0.245 4.583 4.340 -0.003 0.000 0.396 100 R C -0.729 175.577 176.300 0.009 0.000 1.081 100 R CA -0.520 55.607 56.100 0.046 0.000 1.093 100 R CB -0.120 30.138 30.300 -0.070 0.000 1.338 100 R HN 0.166 nan 8.270 nan 0.000 0.613 101 R N 0.559 121.074 120.500 0.026 0.000 2.734 101 R HA 0.254 4.592 4.340 -0.003 0.000 0.266 101 R C -2.246 174.068 176.300 0.024 0.000 1.044 101 R CA -1.305 54.807 56.100 0.020 0.000 1.128 101 R CB -0.268 30.050 30.300 0.029 0.000 1.010 101 R HN -0.110 nan 8.270 nan 0.000 0.461 102 P HA -0.093 nan 4.420 nan 0.000 0.264 102 P C -0.098 177.240 177.300 0.062 0.000 1.183 102 P CA 0.256 63.382 63.100 0.044 0.000 0.763 102 P CB 0.637 32.357 31.700 0.034 0.000 0.807 103 E N 1.615 121.872 120.200 0.096 0.000 2.118 103 E HA -0.210 4.138 4.350 -0.003 0.000 0.195 103 E C 1.475 178.097 176.600 0.036 0.000 0.992 103 E CA 1.980 58.451 56.400 0.119 0.000 0.804 103 E CB -0.188 29.634 29.700 0.202 0.000 0.741 103 E HN 0.595 nan 8.360 nan 0.000 0.458 104 T N -0.940 113.633 114.554 0.031 0.000 2.788 104 T HA -0.137 4.211 4.350 -0.003 0.000 0.268 104 T C 1.591 176.289 174.700 -0.004 0.000 1.044 104 T CA 1.038 63.137 62.100 -0.002 0.000 1.139 104 T CB -0.143 68.737 68.868 0.020 0.000 0.867 104 T HN 0.058 nan 8.240 nan 0.000 0.454 105 E N 1.690 121.902 120.200 0.020 0.000 2.046 105 E HA 0.103 4.451 4.350 -0.003 0.000 0.190 105 E C 2.713 179.334 176.600 0.036 0.000 0.982 105 E CA 1.263 57.677 56.400 0.024 0.000 0.800 105 E CB -0.771 28.946 29.700 0.028 0.000 0.756 105 E HN 0.648 nan 8.360 nan 0.000 0.449 106 A N 1.192 124.052 122.820 0.066 0.000 1.858 106 A HA -0.139 4.179 4.320 -0.003 0.000 0.216 106 A C 2.633 180.284 177.584 0.112 0.000 1.190 106 A CA 1.638 53.751 52.037 0.127 0.000 0.617 106 A CB -0.807 18.312 19.000 0.197 0.000 0.827 106 A HN 0.126 nan 8.150 nan 0.000 0.443 107 V N 0.015 119.942 119.914 0.023 0.000 2.343 107 V HA -0.232 3.886 4.120 -0.003 0.000 0.247 107 V C 2.782 178.828 176.094 -0.081 0.000 1.051 107 V CA 2.313 64.528 62.300 -0.142 0.000 1.036 107 V CB -0.932 30.609 31.823 -0.470 0.000 0.654 107 V HN 0.557 nan 8.190 nan 0.000 0.451 108 S N -0.226 115.444 115.700 -0.051 0.000 2.370 108 S HA -0.248 4.220 4.470 -0.003 0.000 0.226 108 S C 1.936 176.536 174.600 -0.001 0.000 1.033 108 S CA 2.040 60.227 58.200 -0.022 0.000 1.011 108 S CB -0.389 62.805 63.200 -0.010 0.000 0.852 108 S HN 0.514 nan 8.310 nan 0.000 0.457 109 M N 0.349 119.958 119.600 0.016 0.000 2.159 109 M HA -0.014 4.464 4.480 -0.003 0.000 0.263 109 M C 1.770 178.087 176.300 0.028 0.000 1.063 109 M CA 1.343 56.659 55.300 0.027 0.000 1.110 109 M CB -0.354 32.271 32.600 0.043 0.000 1.374 109 M HN 0.238 nan 8.290 nan 0.000 0.411 110 L N -0.753 120.487 121.223 0.028 0.000 2.477 110 L HA -0.031 4.307 4.340 -0.003 0.000 0.220 110 L C 2.218 179.096 176.870 0.014 0.000 1.106 110 L CA -0.223 54.636 54.840 0.031 0.000 0.851 110 L CB -0.205 41.881 42.059 0.045 0.000 0.994 110 L HN 0.241 nan 8.230 nan 0.000 0.462 111 L N 0.315 121.538 121.223 -0.000 0.000 1.971 111 L HA -0.249 4.089 4.340 -0.003 0.000 0.215 111 L C 2.518 179.395 176.870 0.012 0.000 1.072 111 L CA 1.972 56.812 54.840 0.000 0.000 0.758 111 L CB -0.460 41.596 42.059 -0.006 0.000 0.889 111 L HN 0.175 nan 8.230 nan 0.000 0.433 112 E N -0.539 119.668 120.200 0.012 0.000 2.204 112 E HA -0.197 4.150 4.350 -0.003 0.000 0.194 112 E C 2.144 178.753 176.600 0.016 0.000 0.989 112 E CA 0.876 57.285 56.400 0.014 0.000 0.824 112 E CB -0.159 29.547 29.700 0.012 0.000 0.756 112 E HN 0.701 nan 8.360 nan 0.000 0.477 113 Q N -0.180 119.631 119.800 0.018 0.000 2.291 113 Q HA -0.031 4.307 4.340 -0.003 0.000 0.206 113 Q C 1.647 177.659 176.000 0.020 0.000 0.976 113 Q CA 1.147 56.962 55.803 0.019 0.000 0.875 113 Q CB 0.016 28.769 28.738 0.025 0.000 0.927 113 Q HN 0.132 nan 8.270 nan 0.000 0.450 114 A N 1.010 123.845 122.820 0.025 0.000 2.275 114 A HA 0.063 4.381 4.320 -0.003 0.000 0.212 114 A C 0.773 178.377 177.584 0.034 0.000 1.201 114 A CA -0.357 51.700 52.037 0.033 0.000 0.843 114 A CB 0.014 19.040 19.000 0.042 0.000 0.873 114 A HN 0.049 nan 8.150 nan 0.000 0.492 115 R N 0.960 121.475 120.500 0.025 0.000 2.484 115 R HA 0.217 4.555 4.340 -0.003 0.000 0.293 115 R C -0.662 175.651 176.300 0.022 0.000 1.023 115 R CA 0.195 56.309 56.100 0.025 0.000 1.037 115 R CB -0.326 29.984 30.300 0.017 0.000 0.951 115 R HN 0.326 nan 8.270 nan 0.000 0.418 116 L N 8.294 129.536 121.223 0.032 0.000 2.281 116 L HA 0.358 4.696 4.340 -0.003 0.000 0.285 116 L C -1.746 175.135 176.870 0.018 0.000 1.074 116 L CA -2.125 52.730 54.840 0.025 0.000 0.817 116 L CB 1.380 43.465 42.059 0.043 0.000 1.168 116 L HN 0.599 nan 8.230 nan 0.000 0.434 117 P HA -0.035 nan 4.420 nan 0.000 0.265 117 P C 0.398 177.704 177.300 0.009 0.000 1.187 117 P CA -0.190 62.913 63.100 0.006 0.000 0.766 117 P CB 0.519 32.219 31.700 0.000 0.000 0.820 118 Q N 4.076 123.880 119.800 0.007 0.000 2.103 118 Q HA -0.203 4.135 4.340 -0.003 0.000 0.213 118 Q C -0.545 175.460 176.000 0.008 0.000 1.008 118 Q CA 2.644 58.451 55.803 0.006 0.000 0.879 118 Q CB -2.318 26.421 28.738 0.002 0.000 0.946 118 Q HN 0.506 nan 8.270 nan 0.000 0.413 119 P HA -0.111 nan 4.420 nan 0.000 0.215 119 P C 1.709 179.018 177.300 0.015 0.000 1.157 119 P CA 1.077 64.182 63.100 0.009 0.000 0.868 119 P CB -0.143 31.561 31.700 0.006 0.000 0.788 120 V N -0.069 119.852 119.914 0.011 0.000 2.427 120 V HA -0.226 3.892 4.120 -0.003 0.000 0.248 120 V C 2.475 178.585 176.094 0.026 0.000 1.051 120 V CA 2.053 64.360 62.300 0.012 0.000 1.048 120 V CB -1.673 30.148 31.823 -0.004 0.000 0.666 120 V HN 0.100 nan 8.190 nan 0.000 0.456 121 A N 0.120 122.960 122.820 0.032 0.000 1.902 121 A HA -0.201 4.117 4.320 -0.003 0.000 0.217 121 A C 2.327 179.958 177.584 0.079 0.000 1.181 121 A CA 2.196 54.268 52.037 0.057 0.000 0.623 121 A CB -0.732 18.297 19.000 0.048 0.000 0.818 121 A HN 0.600 nan 8.150 nan 0.000 0.443 122 E N -0.853 119.378 120.200 0.052 0.000 2.106 122 E HA -0.215 4.133 4.350 -0.003 0.000 0.192 122 E C 1.944 178.600 176.600 0.094 0.000 0.984 122 E CA 1.704 58.139 56.400 0.059 0.000 0.806 122 E CB -0.615 29.098 29.700 0.021 0.000 0.750 122 E HN 0.686 nan 8.360 nan 0.000 0.458 123 Q N -0.485 119.357 119.800 0.070 0.000 2.079 123 Q HA 0.157 4.495 4.340 -0.003 0.000 0.200 123 Q C 2.392 178.437 176.000 0.075 0.000 0.974 123 Q CA 1.802 57.648 55.803 0.072 0.000 0.840 123 Q CB -0.375 28.403 28.738 0.066 0.000 0.898 123 Q HN 0.574 nan 8.270 nan 0.000 0.430 124 A N -0.696 122.161 122.820 0.062 0.000 1.902 124 A HA -0.254 4.064 4.320 -0.003 0.000 0.217 124 A C 1.917 179.517 177.584 0.027 0.000 1.181 124 A CA 1.960 54.001 52.037 0.006 0.000 0.623 124 A CB -0.988 17.971 19.000 -0.067 0.000 0.818 124 A HN 0.628 nan 8.150 nan 0.000 0.443 125 H N -0.080 119.010 119.070 0.033 0.000 2.352 125 H HA -0.141 4.413 4.556 -0.004 0.000 0.299 125 H C 2.067 177.444 175.328 0.082 0.000 1.097 125 H CA 2.278 58.378 56.048 0.087 0.000 1.311 125 H CB -0.078 29.732 29.762 0.079 0.000 1.377 125 H HN 0.497 nan 8.280 nan 0.000 0.504 126 K N -0.270 120.190 120.400 0.099 0.000 2.026 126 K HA -0.136 4.181 4.320 -0.003 0.000 0.208 126 K C 2.179 178.780 176.600 0.001 0.000 1.048 126 K CA 1.376 57.687 56.287 0.039 0.000 0.929 126 K CB -0.252 32.282 32.500 0.056 0.000 0.713 126 K HN 0.311 nan 8.250 nan 0.000 0.439 127 L N 1.222 122.434 121.223 -0.018 0.000 2.017 127 L HA -0.080 4.258 4.340 -0.003 0.000 0.208 127 L C 2.240 179.050 176.870 -0.100 0.000 1.073 127 L CA 2.182 56.978 54.840 -0.073 0.000 0.745 127 L CB -0.948 41.047 42.059 -0.107 0.000 0.894 127 L HN 0.264 nan 8.230 nan 0.000 0.432 128 A N -1.296 121.462 122.820 -0.103 0.000 1.883 128 A HA -0.312 4.006 4.320 -0.003 0.000 0.217 128 A C 2.347 179.886 177.584 -0.075 0.000 1.186 128 A CA 1.979 53.953 52.037 -0.106 0.000 0.624 128 A CB -1.351 17.610 19.000 -0.064 0.000 0.822 128 A HN 0.646 nan 8.150 nan 0.000 0.444 129 Y N 0.384 120.547 120.300 -0.228 0.000 2.128 129 Y HA -0.314 4.234 4.550 -0.004 0.000 0.284 129 Y C 2.721 178.549 175.900 -0.120 0.000 1.154 129 Y CA 2.604 60.585 58.100 -0.199 0.000 1.149 129 Y CB -0.290 38.011 38.460 -0.266 0.000 0.976 129 Y HN 0.537 nan 8.280 nan 0.000 0.505 130 Q N -0.046 119.807 119.800 0.089 0.000 2.167 130 Q HA -0.175 4.163 4.340 -0.003 0.000 0.202 130 Q C 1.972 177.925 176.000 -0.077 0.000 0.970 130 Q CA 1.815 57.634 55.803 0.026 0.000 0.855 130 Q CB -0.253 28.500 28.738 0.026 0.000 0.911 130 Q HN 0.643 nan 8.270 nan 0.000 0.438 131 L N 0.180 121.334 121.223 -0.114 0.000 2.109 131 L HA -0.045 4.293 4.340 -0.003 0.000 0.207 131 L C 2.602 179.397 176.870 -0.124 0.000 1.086 131 L CA 0.907 55.662 54.840 -0.143 0.000 0.760 131 L CB -0.487 41.452 42.059 -0.200 0.000 0.910 131 L HN 0.275 nan 8.230 nan 0.000 0.437 132 A N -0.286 122.456 122.820 -0.129 0.000 1.929 132 A HA -0.226 4.092 4.320 -0.003 0.000 0.216 132 A C 1.967 179.434 177.584 -0.195 0.000 1.176 132 A CA 1.735 53.700 52.037 -0.120 0.000 0.628 132 A CB -0.480 18.457 19.000 -0.105 0.000 0.816 132 A HN 0.389 nan 8.150 nan 0.000 0.444 133 D N -0.295 119.938 120.400 -0.278 0.000 2.117 133 D HA -0.162 4.476 4.640 -0.003 0.000 0.197 133 D C 1.938 178.154 176.300 -0.139 0.000 0.987 133 D CA 1.271 55.116 54.000 -0.259 0.000 0.829 133 D CB -0.065 40.562 40.800 -0.289 0.000 0.961 133 D HN 0.162 nan 8.370 nan 0.000 0.460 134 K N -0.062 120.273 120.400 -0.109 0.000 2.147 134 K HA -0.091 4.227 4.320 -0.003 0.000 0.205 134 K C 2.045 178.602 176.600 -0.072 0.000 1.049 134 K CA 0.347 56.589 56.287 -0.075 0.000 0.936 134 K CB -0.482 31.977 32.500 -0.069 0.000 0.722 134 K HN 0.216 nan 8.250 nan 0.000 0.446 135 L N 1.089 122.262 121.223 -0.083 0.000 2.093 135 L HA -0.056 4.282 4.340 -0.003 0.000 0.208 135 L C 1.739 178.565 176.870 -0.073 0.000 1.085 135 L CA 1.485 56.285 54.840 -0.067 0.000 0.755 135 L CB -0.263 41.762 42.059 -0.056 0.000 0.904 135 L HN 0.015 nan 8.230 nan 0.000 0.435 136 R N -0.071 120.372 120.500 -0.095 0.000 2.391 136 R HA 0.055 4.393 4.340 -0.003 0.000 0.225 136 R C -0.377 175.880 176.300 -0.072 0.000 1.079 136 R CA -0.077 55.967 56.100 -0.094 0.000 1.147 136 R CB -0.393 29.835 30.300 -0.119 0.000 1.103 136 R HN 0.380 nan 8.270 nan 0.000 0.499 257 E N -0.139 120.072 120.200 0.018 0.000 2.476 257 E HA 0.418 4.766 4.350 -0.003 0.000 0.199 257 E C 1.748 178.365 176.600 0.028 0.000 1.021 257 E CA 1.417 57.836 56.400 0.032 0.000 0.907 257 E CB -0.078 29.627 29.700 0.007 0.000 0.974 257 E HN 1.261 nan 8.360 nan 0.000 0.489 258 Q N -1.360 118.435 119.800 -0.008 0.000 2.431 258 Q HA 0.467 4.804 4.340 -0.003 0.000 0.210 258 Q C 1.591 177.485 176.000 -0.177 0.000 0.958 258 Q CA 0.929 56.705 55.803 -0.045 0.000 0.957 258 Q CB -1.319 27.382 28.738 -0.062 0.000 1.007 258 Q HN 1.251 nan 8.270 nan 0.000 0.511 259 F N -1.715 118.182 119.950 -0.089 0.000 2.682 259 F HA 0.596 5.120 4.527 -0.003 0.000 0.308 259 F C 0.633 176.514 175.800 0.135 0.000 1.093 259 F CA -0.127 57.804 58.000 -0.114 0.000 1.244 259 F CB 0.566 39.544 39.000 -0.036 0.000 1.052 259 F HN 0.167 nan 8.300 nan 0.000 0.573 260 V N 1.090 121.125 119.914 0.202 0.000 2.378 260 V HA 0.220 4.338 4.120 -0.003 0.000 0.288 260 V C 1.129 177.374 176.094 0.251 0.000 1.016 260 V CA 0.160 62.602 62.300 0.237 0.000 0.840 260 V CB 0.739 32.656 31.823 0.156 0.000 0.994 260 V HN 0.462 nan 8.190 nan 0.000 0.431 261 T N 2.835 117.504 114.554 0.191 0.000 2.951 261 T HA 0.196 4.544 4.350 -0.003 0.000 0.268 261 T C 0.761 175.463 174.700 0.005 0.000 1.073 261 T CA 1.183 63.283 62.100 -0.000 0.000 1.134 261 T CB 0.080 68.889 68.868 -0.097 0.000 0.884 261 T HN 0.965 nan 8.240 nan 0.000 0.479 262 G N -0.363 108.454 108.800 0.028 0.000 2.411 262 G HA2 0.378 4.336 3.960 -0.003 0.000 0.295 262 G HA3 0.378 4.336 3.960 -0.003 0.000 0.295 262 G C -0.325 174.583 174.900 0.012 0.000 1.542 262 G CA -0.605 44.493 45.100 -0.003 0.000 0.814 262 G HN -0.012 nan 8.290 nan 0.000 0.557 263 E N -0.918 119.286 120.200 0.007 0.000 2.318 263 E HA 0.062 4.410 4.350 -0.003 0.000 0.193 263 E C 1.172 177.765 176.600 -0.012 0.000 0.998 263 E CA 1.262 57.675 56.400 0.021 0.000 0.859 263 E CB 0.434 30.159 29.700 0.042 0.000 0.812 263 E HN 0.630 nan 8.360 nan 0.000 0.492 264 T N -2.354 112.176 114.554 -0.039 0.000 2.916 264 T HA 0.275 4.623 4.350 -0.003 0.000 0.292 264 T C 0.777 175.414 174.700 -0.106 0.000 1.064 264 T CA -0.806 61.256 62.100 -0.064 0.000 1.011 264 T CB 1.730 70.561 68.868 -0.062 0.000 1.152 264 T HN -0.138 nan 8.240 nan 0.000 0.510 265 I N 1.697 122.188 120.570 -0.132 0.000 2.286 265 I HA 0.065 4.233 4.170 -0.003 0.000 0.248 265 I C 2.561 178.530 176.117 -0.247 0.000 1.115 265 I CA 1.907 63.073 61.300 -0.224 0.000 1.392 265 I CB -0.916 36.958 38.000 -0.210 0.000 1.065 265 I HN 0.896 nan 8.210 nan 0.000 0.418 266 A N -0.180 122.541 122.820 -0.165 0.000 1.883 266 A HA -0.310 4.008 4.320 -0.003 0.000 0.217 266 A C 2.408 179.906 177.584 -0.143 0.000 1.186 266 A CA 2.128 54.078 52.037 -0.145 0.000 0.624 266 A CB -0.935 18.006 19.000 -0.098 0.000 0.822 266 A HN 0.611 nan 8.150 nan 0.000 0.444 267 E N -0.276 119.851 120.200 -0.120 0.000 2.110 267 E HA -0.107 4.241 4.350 -0.003 0.000 0.193 267 E C 2.131 178.652 176.600 -0.132 0.000 0.988 267 E CA 0.990 57.328 56.400 -0.102 0.000 0.804 267 E CB -0.259 29.399 29.700 -0.071 0.000 0.745 267 E HN 0.536 nan 8.360 nan 0.000 0.458 268 A N 1.065 123.779 122.820 -0.176 0.000 1.902 268 A HA -0.154 4.164 4.320 -0.003 0.000 0.217 268 A C 2.199 179.608 177.584 -0.290 0.000 1.181 268 A CA 1.173 53.082 52.037 -0.213 0.000 0.623 268 A CB -0.670 18.178 19.000 -0.253 0.000 0.818 268 A HN 0.304 nan 8.150 nan 0.000 0.443 269 L N -0.736 120.269 121.223 -0.364 0.000 2.017 269 L HA -0.205 4.133 4.340 -0.003 0.000 0.208 269 L C 3.116 179.882 176.870 -0.175 0.000 1.073 269 L CA 1.103 55.764 54.840 -0.298 0.000 0.745 269 L CB -0.575 41.316 42.059 -0.280 0.000 0.894 269 L HN 0.433 nan 8.230 nan 0.000 0.432 270 A N 0.249 122.984 122.820 -0.141 0.000 1.940 270 A HA -0.260 4.057 4.320 -0.003 0.000 0.219 270 A C 1.931 179.464 177.584 -0.085 0.000 1.176 270 A CA 2.288 54.270 52.037 -0.092 0.000 0.631 270 A CB -0.875 18.080 19.000 -0.075 0.000 0.814 270 A HN 0.581 nan 8.150 nan 0.000 0.446 271 N N -0.567 118.068 118.700 -0.109 0.000 2.467 271 N HA 0.186 4.924 4.740 -0.003 0.000 0.184 271 N C 1.476 176.914 175.510 -0.120 0.000 1.106 271 N CA 0.433 53.427 53.050 -0.093 0.000 0.892 271 N CB -0.034 38.398 38.487 -0.090 0.000 0.969 271 N HN 0.523 nan 8.380 nan 0.000 0.454 272 A N 0.955 123.662 122.820 -0.190 0.000 2.072 272 A HA -0.003 4.315 4.320 -0.003 0.000 0.216 272 A C 2.057 179.640 177.584 -0.001 0.000 1.156 272 A CA 0.355 52.219 52.037 -0.287 0.000 0.701 272 A CB -0.160 18.525 19.000 -0.524 0.000 0.816 272 A HN 0.156 nan 8.150 nan 0.000 0.458 273 R N 0.413 120.917 120.500 0.006 0.000 2.103 273 R HA -0.212 4.126 4.340 -0.003 0.000 0.242 273 R C 2.185 178.539 176.300 0.089 0.000 1.142 273 R CA 2.004 58.137 56.100 0.056 0.000 0.960 273 R CB -0.274 30.043 30.300 0.029 0.000 0.858 273 R HN 0.551 nan 8.270 nan 0.000 0.439 274 K N 0.348 120.790 120.400 0.070 0.000 2.034 274 K HA -0.179 4.138 4.320 -0.003 0.000 0.214 274 K C 1.977 178.647 176.600 0.118 0.000 1.051 274 K CA 1.886 58.219 56.287 0.077 0.000 0.931 274 K CB -0.111 32.420 32.500 0.052 0.000 0.715 274 K HN 0.254 nan 8.250 nan 0.000 0.446 275 L N -0.080 121.236 121.223 0.154 0.000 2.416 275 L HA 0.003 4.341 4.340 -0.003 0.000 0.216 275 L C 2.114 179.187 176.870 0.338 0.000 1.098 275 L CA 0.398 55.347 54.840 0.182 0.000 0.840 275 L CB -0.159 41.858 42.059 -0.070 0.000 0.981 275 L HN 0.252 nan 8.230 nan 0.000 0.462 276 E N 0.293 120.683 120.200 0.317 0.000 2.110 276 E HA -0.201 4.147 4.350 -0.003 0.000 0.193 276 E C 1.877 178.596 176.600 0.199 0.000 0.988 276 E CA 0.813 57.382 56.400 0.282 0.000 0.804 276 E CB 0.108 29.962 29.700 0.256 0.000 0.745 276 E HN 0.385 nan 8.360 nan 0.000 0.458 277 E N 0.838 121.136 120.200 0.163 0.000 2.160 277 E HA -0.189 4.158 4.350 -0.003 0.000 0.195 277 E C 1.423 178.101 176.600 0.129 0.000 0.991 277 E CA 1.078 57.552 56.400 0.123 0.000 0.810 277 E CB -0.051 29.709 29.700 0.099 0.000 0.742 277 E HN 0.203 nan 8.360 nan 0.000 0.466 278 K N -0.819 119.693 120.400 0.187 0.000 2.458 278 K HA 0.112 4.430 4.320 -0.003 0.000 0.194 278 K C 1.016 177.687 176.600 0.118 0.000 1.024 278 K CA 0.458 56.857 56.287 0.187 0.000 1.108 278 K CB 0.667 33.340 32.500 0.289 0.000 0.846 278 K HN 0.214 nan 8.250 nan 0.000 0.518 279 G N 0.614 109.477 108.800 0.105 0.000 2.195 279 G HA2 -0.248 3.710 3.960 -0.003 0.000 0.224 279 G HA3 -0.248 3.710 3.960 -0.003 0.000 0.224 279 G C 0.018 174.881 174.900 -0.061 0.000 0.990 279 G CA -0.601 44.494 45.100 -0.009 0.000 0.639 279 G HN 0.164 nan 8.290 nan 0.000 0.514 280 F N 1.120 121.081 119.950 0.019 0.000 2.444 280 F HA 0.706 5.231 4.527 -0.003 0.000 0.331 280 F C 1.422 177.199 175.800 -0.038 0.000 1.167 280 F CA 0.154 58.124 58.000 -0.049 0.000 1.262 280 F CB 0.588 39.518 39.000 -0.116 0.000 1.196 280 F HN 0.058 nan 8.300 nan 0.000 0.583 281 R N 0.025 120.572 120.500 0.078 0.000 2.939 281 R HA 0.606 4.944 4.340 -0.003 0.000 0.254 281 R C -1.846 174.351 176.300 -0.171 0.000 1.123 281 R CA -1.011 55.123 56.100 0.055 0.000 1.020 281 R CB 1.529 31.866 30.300 0.062 0.000 1.206 281 R HN 0.502 nan 8.270 nan 0.000 0.491 282 Y N -1.016 119.237 120.300 -0.079 0.000 2.512 282 Y HA 0.434 4.982 4.550 -0.004 0.000 0.348 282 Y C -0.413 175.276 175.900 -0.351 0.000 0.990 282 Y CA -0.528 57.386 58.100 -0.311 0.000 1.033 282 Y CB 2.752 40.849 38.460 -0.604 0.000 1.259 282 Y HN 0.395 nan 8.280 nan 0.000 0.461 283 S N 2.581 118.136 115.700 -0.243 0.000 2.605 283 S HA 0.579 5.047 4.470 -0.003 0.000 0.308 283 S C -1.744 172.650 174.600 -0.343 0.000 1.113 283 S CA -0.445 57.646 58.200 -0.182 0.000 1.049 283 S CB 0.170 63.378 63.200 0.013 0.000 1.001 283 S HN 0.500 nan 8.310 nan 0.000 0.480 284 Y N 2.603 122.895 120.300 -0.014 0.000 2.342 284 Y HA 0.515 5.062 4.550 -0.004 0.000 0.334 284 Y C 0.416 176.263 175.900 -0.088 0.000 1.067 284 Y CA -0.664 57.388 58.100 -0.080 0.000 1.128 284 Y CB 1.203 39.642 38.460 -0.035 0.000 1.200 284 Y HN 0.539 nan 8.280 nan 0.000 0.464 285 D N 3.239 123.630 120.400 -0.014 0.000 2.629 285 D HA 0.264 4.902 4.640 -0.003 0.000 0.250 285 D C -0.921 175.476 176.300 0.162 0.000 1.126 285 D CA -0.648 53.410 54.000 0.097 0.000 0.852 285 D CB 1.236 42.044 40.800 0.013 0.000 1.335 285 D HN 0.348 nan 8.370 nan 0.000 0.518 286 M N 4.247 123.998 119.600 0.252 0.000 2.618 286 M HA 0.152 4.630 4.480 -0.003 0.000 0.322 286 M C -0.235 176.174 176.300 0.182 0.000 1.471 286 M CA -0.537 54.835 55.300 0.120 0.000 1.450 286 M CB -0.642 31.934 32.600 -0.040 0.000 1.444 286 M HN 0.251 nan 8.290 nan 0.000 0.471 287 L N 2.130 123.456 121.223 0.171 0.000 2.439 287 L HA 0.919 5.256 4.340 -0.003 0.000 0.259 287 L C 0.714 177.714 176.870 0.216 0.000 1.129 287 L CA 0.469 55.440 54.840 0.218 0.000 0.803 287 L CB 1.374 43.547 42.059 0.190 0.000 1.161 287 L HN 0.807 nan 8.230 nan 0.000 0.462 288 G N 0.046 109.001 108.800 0.257 0.000 2.333 288 G HA2 0.460 4.418 3.960 -0.003 0.000 0.288 288 G HA3 0.460 4.418 3.960 -0.003 0.000 0.288 288 G C -1.199 173.864 174.900 0.273 0.000 1.286 288 G CA -0.089 45.159 45.100 0.247 0.000 0.865 288 G HN 0.731 nan 8.290 nan 0.000 0.506 289 E N -0.796 119.552 120.200 0.246 0.000 2.366 289 E HA 0.742 5.089 4.350 -0.003 0.000 0.266 289 E C 0.784 177.513 176.600 0.216 0.000 1.051 289 E CA 0.179 56.695 56.400 0.194 0.000 0.884 289 E CB 0.832 30.615 29.700 0.139 0.000 1.006 289 E HN 2.241 nan 8.360 nan 0.000 0.417 290 A N 0.664 123.562 122.820 0.130 0.000 2.561 290 A HA 0.515 4.833 4.320 -0.003 0.000 0.234 290 A C 0.931 178.586 177.584 0.118 0.000 1.055 290 A CA 0.442 52.529 52.037 0.083 0.000 0.756 290 A CB -0.332 18.729 19.000 0.101 0.000 0.986 290 A HN 1.867 nan 8.150 nan 0.000 0.505 291 A N 1.988 124.858 122.820 0.085 0.000 2.488 291 A HA 0.456 4.773 4.320 -0.003 0.000 0.249 291 A C 0.887 178.529 177.584 0.096 0.000 1.083 291 A CA -0.178 51.937 52.037 0.129 0.000 0.768 291 A CB -0.106 18.959 19.000 0.109 0.000 1.017 291 A HN 0.902 nan 8.150 nan 0.000 0.496 292 L N 1.846 123.119 121.223 0.084 0.000 2.425 292 L HA 0.118 4.456 4.340 -0.003 0.000 0.215 292 L C 1.381 178.269 176.870 0.030 0.000 1.065 292 L CA 1.095 55.970 54.840 0.057 0.000 0.842 292 L CB -0.190 41.902 42.059 0.054 0.000 1.033 292 L HN 0.902 nan 8.230 nan 0.000 0.474 293 T N -4.830 109.739 114.554 0.025 0.000 2.910 293 T HA 0.592 4.940 4.350 -0.003 0.000 0.287 293 T C 0.851 175.544 174.700 -0.012 0.000 1.050 293 T CA -0.096 62.005 62.100 0.002 0.000 1.011 293 T CB 2.205 71.079 68.868 0.010 0.000 1.195 293 T HN -0.053 nan 8.240 nan 0.000 0.540 294 A N 0.235 123.039 122.820 -0.027 0.000 1.969 294 A HA 0.307 4.625 4.320 -0.003 0.000 0.218 294 A C 2.488 180.077 177.584 0.008 0.000 1.169 294 A CA 1.672 53.693 52.037 -0.027 0.000 0.635 294 A CB -1.460 17.525 19.000 -0.025 0.000 0.810 294 A HN 1.227 nan 8.150 nan 0.000 0.445 295 A N 0.193 123.019 122.820 0.011 0.000 1.930 295 A HA -0.132 4.186 4.320 -0.003 0.000 0.217 295 A C 1.735 179.335 177.584 0.026 0.000 1.175 295 A CA 1.718 53.764 52.037 0.015 0.000 0.627 295 A CB -0.481 18.523 19.000 0.006 0.000 0.815 295 A HN 0.451 nan 8.150 nan 0.000 0.443 296 D N 0.491 120.917 120.400 0.044 0.000 2.092 296 D HA -0.119 4.519 4.640 -0.003 0.000 0.193 296 D C 2.293 178.695 176.300 0.171 0.000 0.994 296 D CA 1.735 55.788 54.000 0.088 0.000 0.828 296 D CB -0.696 40.178 40.800 0.123 0.000 0.963 296 D HN 0.396 nan 8.370 nan 0.000 0.450 297 A N 0.795 123.702 122.820 0.145 0.000 1.903 297 A HA -0.303 4.014 4.320 -0.003 0.000 0.219 297 A C 2.194 179.872 177.584 0.157 0.000 1.191 297 A CA 2.512 54.644 52.037 0.157 0.000 0.638 297 A CB -0.849 18.195 19.000 0.073 0.000 0.823 297 A HN 0.215 nan 8.150 nan 0.000 0.451 298 Q N -0.343 119.512 119.800 0.092 0.000 2.119 298 Q HA 0.025 4.363 4.340 -0.003 0.000 0.201 298 Q C 2.001 178.031 176.000 0.051 0.000 0.972 298 Q CA 2.075 57.920 55.803 0.070 0.000 0.847 298 Q CB -0.644 28.118 28.738 0.041 0.000 0.903 298 Q HN 0.565 nan 8.270 nan 0.000 0.433 299 A N -0.713 122.118 122.820 0.019 0.000 1.902 299 A HA -0.185 4.133 4.320 -0.003 0.000 0.217 299 A C 1.857 179.373 177.584 -0.113 0.000 1.181 299 A CA 1.500 53.499 52.037 -0.063 0.000 0.623 299 A CB -0.997 17.932 19.000 -0.120 0.000 0.818 299 A HN 0.536 nan 8.150 nan 0.000 0.443 300 Y N -1.348 118.899 120.300 -0.087 0.000 2.181 300 Y HA -0.199 4.349 4.550 -0.004 0.000 0.288 300 Y C 2.501 178.303 175.900 -0.164 0.000 1.146 300 Y CA 1.960 59.938 58.100 -0.204 0.000 1.164 300 Y CB -0.411 37.962 38.460 -0.144 0.000 0.982 300 Y HN 0.381 nan 8.280 nan 0.000 0.515 301 M N -0.541 119.173 119.600 0.189 0.000 2.073 301 M HA -0.201 4.277 4.480 -0.003 0.000 0.258 301 M C 2.027 178.410 176.300 0.137 0.000 1.070 301 M CA 1.679 57.102 55.300 0.205 0.000 1.103 301 M CB -0.847 31.838 32.600 0.141 0.000 1.321 301 M HN 0.036 nan 8.290 nan 0.000 0.405 302 V N -0.694 119.257 119.914 0.062 0.000 2.343 302 V HA -0.244 3.874 4.120 -0.003 0.000 0.247 302 V C 2.544 178.648 176.094 0.018 0.000 1.051 302 V CA 2.051 64.373 62.300 0.038 0.000 1.036 302 V CB -1.111 30.713 31.823 0.002 0.000 0.654 302 V HN 0.726 nan 8.190 nan 0.000 0.451 303 S N -1.124 114.541 115.700 -0.059 0.000 2.368 303 S HA -0.213 4.255 4.470 -0.003 0.000 0.225 303 S C 2.008 176.595 174.600 -0.022 0.000 1.030 303 S CA 1.636 59.773 58.200 -0.105 0.000 0.999 303 S CB -0.384 62.668 63.200 -0.247 0.000 0.844 303 S HN 0.585 nan 8.310 nan 0.000 0.459 304 Y N 1.913 122.256 120.300 0.072 0.000 2.163 304 Y HA -0.024 4.524 4.550 -0.003 0.000 0.288 304 Y C 2.742 178.657 175.900 0.025 0.000 1.136 304 Y CA 1.292 59.428 58.100 0.060 0.000 1.147 304 Y CB -1.032 37.472 38.460 0.073 0.000 0.987 304 Y HN 0.405 nan 8.280 nan 0.000 0.509 305 Q N -0.494 119.420 119.800 0.192 0.000 2.061 305 Q HA -0.281 4.057 4.340 -0.003 0.000 0.204 305 Q C 2.218 178.300 176.000 0.136 0.000 0.984 305 Q CA 1.826 57.697 55.803 0.114 0.000 0.846 305 Q CB -0.247 28.572 28.738 0.134 0.000 0.902 305 Q HN 0.360 nan 8.270 nan 0.000 0.421 306 Q N 0.100 119.988 119.800 0.146 0.000 2.084 306 Q HA -0.118 4.220 4.340 -0.003 0.000 0.202 306 Q C 1.953 177.994 176.000 0.068 0.000 0.978 306 Q CA 1.732 57.616 55.803 0.135 0.000 0.844 306 Q CB -0.551 28.219 28.738 0.053 0.000 0.898 306 Q HN 0.444 nan 8.270 nan 0.000 0.426 307 A N 0.068 122.914 122.820 0.043 0.000 1.933 307 A HA -0.156 4.162 4.320 -0.003 0.000 0.218 307 A C 2.078 179.638 177.584 -0.040 0.000 1.175 307 A CA 1.317 53.355 52.037 0.001 0.000 0.628 307 A CB -0.678 18.359 19.000 0.062 0.000 0.814 307 A HN 0.384 nan 8.150 nan 0.000 0.444 308 I N -1.280 119.265 120.570 -0.041 0.000 2.315 308 I HA -0.222 3.946 4.170 -0.003 0.000 0.248 308 I C 2.436 178.333 176.117 -0.367 0.000 1.117 308 I CA 1.065 62.277 61.300 -0.148 0.000 1.404 308 I CB -0.582 37.347 38.000 -0.120 0.000 1.071 308 I HN 0.391 nan 8.210 nan 0.000 0.419 309 H N 0.868 119.806 119.070 -0.220 0.000 2.319 309 H HA -0.117 4.436 4.556 -0.004 0.000 0.299 309 H C 2.391 177.475 175.328 -0.406 0.000 1.092 309 H CA 1.808 57.646 56.048 -0.350 0.000 1.302 309 H CB -0.234 29.483 29.762 -0.076 0.000 1.373 309 H HN 0.366 nan 8.280 nan 0.000 0.497 310 A N 1.060 123.810 122.820 -0.118 0.000 1.877 310 A HA -0.109 4.209 4.320 -0.003 0.000 0.216 310 A C 2.717 180.182 177.584 -0.198 0.000 1.186 310 A CA 1.330 53.281 52.037 -0.145 0.000 0.620 310 A CB -0.787 18.135 19.000 -0.129 0.000 0.822 310 A HN 0.285 nan 8.150 nan 0.000 0.443 311 I N -0.261 120.185 120.570 -0.207 0.000 2.226 311 I HA -0.190 3.978 4.170 -0.003 0.000 0.245 311 I C 2.718 178.735 176.117 -0.167 0.000 1.100 311 I CA 1.112 62.324 61.300 -0.146 0.000 1.374 311 I CB -0.735 37.240 38.000 -0.041 0.000 1.057 311 I HN 0.394 nan 8.210 nan 0.000 0.413 312 G N 0.859 109.428 108.800 -0.385 0.000 2.440 312 G HA2 -0.300 3.658 3.960 -0.003 0.000 0.218 312 G HA3 -0.300 3.658 3.960 -0.003 0.000 0.218 312 G C 1.724 176.489 174.900 -0.225 0.000 1.154 312 G CA 0.918 45.731 45.100 -0.478 0.000 0.767 312 G HN 0.317 nan 8.290 nan 0.000 0.552 313 K N 0.454 120.688 120.400 -0.276 0.000 2.025 313 K HA 0.086 4.404 4.320 -0.003 0.000 0.207 313 K C 2.821 179.411 176.600 -0.016 0.000 1.049 313 K CA 1.180 57.439 56.287 -0.048 0.000 0.933 313 K CB -0.297 32.175 32.500 -0.046 0.000 0.714 313 K HN 0.203 nan 8.250 nan 0.000 0.438 314 A N 0.449 123.239 122.820 -0.050 0.000 1.933 314 A HA -0.158 4.160 4.320 -0.003 0.000 0.218 314 A C 2.148 179.745 177.584 0.021 0.000 1.175 314 A CA 2.025 54.050 52.037 -0.020 0.000 0.628 314 A CB -0.861 18.111 19.000 -0.047 0.000 0.814 314 A HN 0.444 nan 8.150 nan 0.000 0.444 315 S N -0.179 115.539 115.700 0.030 0.000 2.374 315 S HA -0.274 4.194 4.470 -0.003 0.000 0.227 315 S C 1.116 175.760 174.600 0.073 0.000 1.037 315 S CA 1.575 59.815 58.200 0.067 0.000 1.024 315 S CB -0.619 62.630 63.200 0.082 0.000 0.861 315 S HN 0.754 nan 8.310 nan 0.000 0.456 316 N N -0.242 118.504 118.700 0.078 0.000 2.740 316 N HA -0.205 4.533 4.740 -0.003 0.000 0.248 316 N C 0.515 176.073 175.510 0.080 0.000 1.062 316 N CA 0.539 53.637 53.050 0.079 0.000 0.704 316 N CB -1.526 36.996 38.487 0.058 0.000 0.968 316 N HN 0.861 nan 8.380 nan 0.000 0.547 317 G N -0.314 108.544 108.800 0.097 0.000 2.162 317 G HA2 -0.346 3.612 3.960 -0.003 0.000 0.260 317 G HA3 -0.346 3.612 3.960 -0.003 0.000 0.260 317 G C 0.781 175.729 174.900 0.080 0.000 0.976 317 G CA 0.634 45.786 45.100 0.086 0.000 0.655 317 G HN 0.608 nan 8.290 nan 0.000 0.533 318 R N 0.376 120.925 120.500 0.082 0.000 2.193 318 R HA 0.291 4.629 4.340 -0.003 0.000 0.229 318 R C 1.893 178.240 176.300 0.078 0.000 1.110 318 R CA 1.334 57.482 56.100 0.079 0.000 0.988 318 R CB -0.246 30.103 30.300 0.083 0.000 0.871 318 R HN 1.680 nan 8.270 nan 0.000 0.458 319 G N 0.251 109.099 108.800 0.080 0.000 2.728 319 G HA2 -0.266 3.692 3.960 -0.003 0.000 0.294 319 G HA3 -0.266 3.692 3.960 -0.003 0.000 0.294 319 G C 0.538 175.433 174.900 -0.009 0.000 1.342 319 G CA -0.167 44.968 45.100 0.059 0.000 0.866 319 G HN 0.307 nan 8.290 nan 0.000 0.534 320 I N -2.871 117.601 120.570 -0.163 0.000 2.676 320 I HA 0.105 4.273 4.170 -0.003 0.000 0.259 320 I C 2.128 177.988 176.117 -0.428 0.000 1.194 320 I CA 1.428 62.521 61.300 -0.346 0.000 1.473 320 I CB -0.295 37.333 38.000 -0.620 0.000 1.096 320 I HN 0.525 nan 8.210 nan 0.000 0.443 321 Y N 1.459 121.679 120.300 -0.132 0.000 2.230 321 Y HA 0.125 4.673 4.550 -0.004 0.000 0.294 321 Y C 2.617 178.496 175.900 -0.034 0.000 1.120 321 Y CA 0.646 58.651 58.100 -0.158 0.000 1.129 321 Y CB -0.083 38.224 38.460 -0.255 0.000 1.040 321 Y HN 0.040 nan 8.280 nan 0.000 0.519 322 E N 0.296 120.582 120.200 0.143 0.000 2.250 322 E HA 0.100 4.448 4.350 -0.003 0.000 0.192 322 E C 1.061 177.723 176.600 0.104 0.000 0.986 322 E CA 0.464 56.934 56.400 0.116 0.000 0.849 322 E CB -0.096 29.665 29.700 0.102 0.000 0.797 322 E HN 0.336 nan 8.360 nan 0.000 0.482 323 G N 2.785 111.639 108.800 0.090 0.000 2.528 323 G HA2 0.370 4.328 3.960 -0.003 0.000 0.289 323 G HA3 0.370 4.328 3.960 -0.003 0.000 0.289 323 G C -2.547 172.419 174.900 0.109 0.000 1.192 323 G CA -1.044 44.116 45.100 0.100 0.000 0.921 323 G HN -0.108 nan 8.290 nan 0.000 0.512 324 P HA 0.393 nan 4.420 nan 0.000 0.272 324 P C 0.251 177.632 177.300 0.134 0.000 1.240 324 P CA -0.091 63.107 63.100 0.163 0.000 0.791 324 P CB 1.356 33.231 31.700 0.291 0.000 0.978 325 G N -0.394 108.475 108.800 0.115 0.000 2.949 325 G HA2 0.623 4.581 3.960 -0.003 0.000 0.285 325 G HA3 0.623 4.581 3.960 -0.003 0.000 0.285 325 G C -1.635 173.347 174.900 0.135 0.000 1.395 325 G CA -0.587 44.579 45.100 0.111 0.000 0.901 325 G HN 0.518 nan 8.290 nan 0.000 0.519 326 I N -0.483 120.155 120.570 0.112 0.000 2.648 326 I HA 0.722 4.890 4.170 -0.003 0.000 0.304 326 I C -0.166 175.994 176.117 0.071 0.000 1.009 326 I CA -0.543 60.821 61.300 0.107 0.000 1.114 326 I CB 2.331 40.377 38.000 0.076 0.000 1.293 326 I HN 0.342 nan 8.210 nan 0.000 0.449 327 S N 6.584 122.332 115.700 0.080 0.000 2.519 327 S HA 0.731 5.199 4.470 -0.003 0.000 0.309 327 S C -0.483 174.138 174.600 0.035 0.000 1.100 327 S CA -0.677 57.584 58.200 0.100 0.000 1.059 327 S CB 0.599 63.954 63.200 0.258 0.000 1.008 327 S HN 0.505 nan 8.310 nan 0.000 0.478 331 S N 1.094 116.551 115.700 -0.405 0.000 2.469 331 S HA -0.053 4.415 4.470 -0.003 0.000 0.238 331 S C 1.644 176.167 174.600 -0.128 0.000 0.998 331 S CA 0.998 59.127 58.200 -0.118 0.000 0.957 331 S CB -0.120 63.133 63.200 0.088 0.000 0.764 331 S HN 0.402 nan 8.310 nan 0.000 0.514 332 A N 0.852 123.518 122.820 -0.257 0.000 2.123 332 A HA 0.464 4.782 4.320 -0.003 0.000 0.214 332 A C 1.892 179.332 177.584 -0.240 0.000 1.152 332 A CA 0.342 52.045 52.037 -0.556 0.000 0.728 332 A CB -0.312 18.084 19.000 -1.006 0.000 0.814 332 A HN 0.549 nan 8.150 nan 0.000 0.464 333 L N -1.550 119.626 121.223 -0.078 0.000 2.693 333 L HA 0.264 4.602 4.340 -0.003 0.000 0.235 333 L C 0.233 177.174 176.870 0.118 0.000 1.127 333 L CA -0.025 54.844 54.840 0.049 0.000 0.914 333 L CB 0.157 42.242 42.059 0.044 0.000 1.193 333 L HN 0.532 nan 8.230 nan 0.000 0.502 334 H N 0.254 119.325 119.070 0.000 0.000 2.947 334 H HA 0.319 4.873 4.556 -0.003 0.000 0.354 334 H C -2.714 172.681 175.328 0.111 0.000 1.085 334 H CA -1.631 54.461 56.048 0.074 0.000 1.253 334 H CB 2.533 32.369 29.762 0.123 0.000 1.757 334 H HN -0.265 nan 8.280 nan 0.000 0.523 335 P HA 0.004 nan 4.420 nan 0.000 0.263 335 P C -0.575 176.762 177.300 0.061 0.000 1.195 335 P CA 0.278 63.322 63.100 -0.095 0.000 0.762 335 P CB 0.454 32.047 31.700 -0.179 0.000 0.799 336 R N 0.839 121.407 120.500 0.114 0.000 3.322 336 R HA -0.260 4.078 4.340 -0.003 0.000 0.253 336 R C 0.828 177.257 176.300 0.215 0.000 0.987 336 R CA 0.270 56.453 56.100 0.138 0.000 0.666 336 R CB -2.772 27.580 30.300 0.087 0.000 1.072 336 R HN 0.544 nan 8.270 nan 0.000 0.447 337 Y N 1.469 121.858 120.300 0.149 0.000 2.193 337 Y HA -0.321 4.227 4.550 -0.003 0.000 0.285 337 Y C 2.412 178.359 175.900 0.078 0.000 1.166 337 Y CA 2.187 60.380 58.100 0.155 0.000 1.181 337 Y CB -0.218 38.311 38.460 0.115 0.000 0.976 337 Y HN 0.431 nan 8.280 nan 0.000 0.520 338 S N -0.332 115.375 115.700 0.012 0.000 2.440 338 S HA -0.186 4.282 4.470 -0.003 0.000 0.238 338 S C 1.837 176.362 174.600 -0.125 0.000 1.010 338 S CA 1.436 59.577 58.200 -0.098 0.000 0.972 338 S CB -0.722 62.481 63.200 0.005 0.000 0.774 338 S HN 0.602 nan 8.310 nan 0.000 0.501 339 R N 0.164 120.625 120.500 -0.065 0.000 2.572 339 R HA 0.798 5.136 4.340 -0.003 0.000 0.370 339 R C 0.593 176.879 176.300 -0.023 0.000 1.005 339 R CA 0.297 56.371 56.100 -0.042 0.000 1.146 339 R CB -0.783 29.516 30.300 -0.003 0.000 1.390 339 R HN 0.731 nan 8.270 nan 0.000 0.553 340 A N 1.184 123.986 122.820 -0.031 0.000 2.351 340 A HA 0.555 4.873 4.320 -0.003 0.000 0.257 340 A C -0.147 177.428 177.584 -0.015 0.000 1.087 340 A CA -0.325 51.736 52.037 0.038 0.000 0.798 340 A CB 0.391 19.490 19.000 0.166 0.000 1.033 340 A HN 0.440 nan 8.150 nan 0.000 0.488 341 Q N 0.171 119.993 119.800 0.037 0.000 2.259 341 Q HA 0.122 4.460 4.340 -0.003 0.000 0.246 341 Q C 0.466 176.498 176.000 0.055 0.000 0.920 341 Q CA -0.278 55.556 55.803 0.050 0.000 0.895 341 Q CB 0.859 29.638 28.738 0.070 0.000 1.220 341 Q HN 0.853 nan 8.270 nan 0.000 0.439 342 Y N 2.807 123.089 120.300 -0.030 0.000 2.114 342 Y HA -0.333 4.214 4.550 -0.004 0.000 0.282 342 Y C 1.222 177.114 175.900 -0.012 0.000 1.165 342 Y CA 2.401 60.485 58.100 -0.027 0.000 1.148 342 Y CB 0.328 38.774 38.460 -0.023 0.000 0.972 342 Y HN 0.641 nan 8.280 nan 0.000 0.504 343 D N -0.888 119.614 120.400 0.169 0.000 2.144 343 D HA -0.133 4.505 4.640 -0.003 0.000 0.199 343 D C 2.428 178.735 176.300 0.011 0.000 0.984 343 D CA 1.151 55.208 54.000 0.095 0.000 0.834 343 D CB -0.187 40.690 40.800 0.128 0.000 0.955 343 D HN 0.149 nan 8.370 nan 0.000 0.465 344 R N -0.184 120.335 120.500 0.031 0.000 2.093 344 R HA 0.031 4.369 4.340 -0.003 0.000 0.224 344 R C 2.568 178.868 176.300 0.001 0.000 1.101 344 R CA 0.334 56.482 56.100 0.080 0.000 0.979 344 R CB -1.090 29.315 30.300 0.175 0.000 0.877 344 R HN 0.188 nan 8.270 nan 0.000 0.441 345 V N 1.010 120.800 119.914 -0.208 0.000 2.295 345 V HA -0.266 3.852 4.120 -0.003 0.000 0.246 345 V C 2.502 178.491 176.094 -0.175 0.000 1.049 345 V CA 1.884 63.966 62.300 -0.364 0.000 1.024 345 V CB -0.469 31.172 31.823 -0.303 0.000 0.648 345 V HN 0.334 nan 8.190 nan 0.000 0.447 346 M N -0.451 119.004 119.600 -0.241 0.000 2.117 346 M HA -0.172 4.306 4.480 -0.003 0.000 0.262 346 M C 2.180 178.478 176.300 -0.003 0.000 1.065 346 M CA 1.761 56.953 55.300 -0.179 0.000 1.114 346 M CB -1.253 31.142 32.600 -0.342 0.000 1.361 346 M HN 0.527 nan 8.290 nan 0.000 0.408 347 E N 0.150 120.355 120.200 0.008 0.000 2.107 347 E HA -0.164 4.184 4.350 -0.003 0.000 0.191 347 E C 1.574 178.237 176.600 0.105 0.000 0.982 347 E CA 1.211 57.650 56.400 0.065 0.000 0.809 347 E CB 0.313 30.050 29.700 0.063 0.000 0.756 347 E HN 0.606 nan 8.360 nan 0.000 0.459 348 E N -0.222 120.056 120.200 0.130 0.000 2.306 348 E HA 0.081 4.429 4.350 -0.003 0.000 0.201 348 E C 2.014 178.722 176.600 0.180 0.000 0.874 348 E CA -0.106 56.398 56.400 0.173 0.000 0.972 348 E CB 0.129 29.983 29.700 0.256 0.000 0.957 348 E HN 0.177 nan 8.360 nan 0.000 0.492 349 L N 0.587 121.919 121.223 0.182 0.000 2.068 349 L HA -0.101 4.237 4.340 -0.003 0.000 0.204 349 L C 2.407 179.324 176.870 0.078 0.000 1.076 349 L CA 1.164 56.082 54.840 0.130 0.000 0.753 349 L CB -0.195 41.893 42.059 0.048 0.000 0.910 349 L HN 0.213 nan 8.230 nan 0.000 0.439 350 Y N 1.617 121.915 120.300 -0.003 0.000 2.069 350 Y HA -0.275 4.272 4.550 -0.004 0.000 0.278 350 Y C -0.605 175.306 175.900 0.019 0.000 1.175 350 Y CA 2.412 60.511 58.100 -0.001 0.000 1.134 350 Y CB -1.473 36.977 38.460 -0.016 0.000 0.965 350 Y HN 0.205 nan 8.280 nan 0.000 0.498 351 P HA -0.162 nan 4.420 nan 0.000 0.218 351 P C 1.068 178.270 177.300 -0.164 0.000 1.148 351 P CA 2.134 65.138 63.100 -0.160 0.000 0.822 351 P CB -0.102 31.602 31.700 0.006 0.000 0.784 352 R N -1.003 119.444 120.500 -0.089 0.000 2.073 352 R HA -0.105 4.233 4.340 -0.003 0.000 0.234 352 R C 2.228 178.462 176.300 -0.110 0.000 1.134 352 R CA 1.065 57.133 56.100 -0.053 0.000 0.952 352 R CB -1.382 28.928 30.300 0.017 0.000 0.850 352 R HN 0.163 nan 8.270 nan 0.000 0.433 353 L N 1.800 122.921 121.223 -0.170 0.000 2.012 353 L HA -0.196 4.141 4.340 -0.003 0.000 0.210 353 L C 2.287 179.015 176.870 -0.235 0.000 1.073 353 L CA 1.886 56.619 54.840 -0.179 0.000 0.748 353 L CB -0.469 41.505 42.059 -0.141 0.000 0.891 353 L HN 0.028 nan 8.230 nan 0.000 0.431 354 K N -1.171 118.964 120.400 -0.442 0.000 2.032 354 K HA -0.222 4.096 4.320 -0.003 0.000 0.209 354 K C 2.352 178.844 176.600 -0.181 0.000 1.048 354 K CA 1.772 57.849 56.287 -0.350 0.000 0.927 354 K CB -0.424 31.783 32.500 -0.488 0.000 0.712 354 K HN 0.425 nan 8.250 nan 0.000 0.441 355 S N 0.560 116.167 115.700 -0.155 0.000 2.370 355 S HA -0.107 4.361 4.470 -0.003 0.000 0.226 355 S C 1.965 176.518 174.600 -0.078 0.000 1.033 355 S CA 1.206 59.351 58.200 -0.092 0.000 1.011 355 S CB -0.258 62.907 63.200 -0.057 0.000 0.852 355 S HN 0.363 nan 8.310 nan 0.000 0.457 356 L N 0.586 121.765 121.223 -0.074 0.000 2.056 356 L HA -0.085 4.253 4.340 -0.003 0.000 0.207 356 L C 2.782 179.611 176.870 -0.068 0.000 1.078 356 L CA 1.626 56.430 54.840 -0.060 0.000 0.749 356 L CB -1.157 40.861 42.059 -0.068 0.000 0.901 356 L HN 0.349 nan 8.230 nan 0.000 0.433 357 T N 0.297 114.811 114.554 -0.067 0.000 2.746 357 T HA -0.161 4.187 4.350 -0.003 0.000 0.267 357 T C 1.994 176.602 174.700 -0.153 0.000 1.039 357 T CA 1.153 63.233 62.100 -0.034 0.000 1.142 357 T CB -0.226 68.656 68.868 0.024 0.000 0.866 357 T HN 0.186 nan 8.240 nan 0.000 0.444 358 L N 0.167 121.293 121.223 -0.162 0.000 2.083 358 L HA -0.045 4.293 4.340 -0.003 0.000 0.209 358 L C 2.432 179.161 176.870 -0.235 0.000 1.083 358 L CA 0.685 55.391 54.840 -0.224 0.000 0.752 358 L CB -0.452 41.516 42.059 -0.152 0.000 0.899 358 L HN 0.219 nan 8.230 nan 0.000 0.433 359 L N 0.059 121.189 121.223 -0.154 0.000 2.046 359 L HA -0.157 4.181 4.340 -0.003 0.000 0.208 359 L C 2.651 179.476 176.870 -0.076 0.000 1.077 359 L CA 2.021 56.790 54.840 -0.117 0.000 0.747 359 L CB -0.703 41.297 42.059 -0.099 0.000 0.896 359 L HN 0.155 nan 8.230 nan 0.000 0.432 360 A N -0.726 122.039 122.820 -0.091 0.000 1.902 360 A HA -0.234 4.084 4.320 -0.003 0.000 0.217 360 A C 2.518 179.978 177.584 -0.206 0.000 1.181 360 A CA 1.670 53.694 52.037 -0.022 0.000 0.623 360 A CB -0.651 18.399 19.000 0.084 0.000 0.818 360 A HN 0.426 nan 8.150 nan 0.000 0.443 361 R N -0.222 119.853 120.500 -0.709 0.000 2.096 361 R HA -0.183 4.155 4.340 -0.003 0.000 0.235 361 R C 2.353 178.283 176.300 -0.617 0.000 1.127 361 R CA 1.876 57.194 56.100 -1.302 0.000 0.968 361 R CB -0.469 28.886 30.300 -1.575 0.000 0.861 361 R HN 0.790 nan 8.270 nan 0.000 0.440 362 Q N -0.623 118.926 119.800 -0.418 0.000 2.135 362 Q HA -0.199 4.139 4.340 -0.003 0.000 0.204 362 Q C 0.753 176.527 176.000 -0.377 0.000 0.981 362 Q CA 1.752 57.325 55.803 -0.382 0.000 0.856 362 Q CB -0.037 28.452 28.738 -0.415 0.000 0.902 362 Q HN 0.479 nan 8.270 nan 0.000 0.425 363 Y N -0.321 119.905 120.300 -0.122 0.000 2.457 363 Y HA 0.122 4.670 4.550 -0.003 0.000 0.263 363 Y C -0.109 175.799 175.900 0.013 0.000 1.164 363 Y CA 0.060 58.136 58.100 -0.040 0.000 1.274 363 Y CB 0.667 39.112 38.460 -0.024 0.000 1.097 363 Y HN 0.134 nan 8.280 nan 0.000 0.523 364 D N 1.489 121.968 120.400 0.132 0.000 2.697 364 D HA -0.203 4.435 4.640 -0.003 0.000 0.238 364 D C -0.538 175.946 176.300 0.306 0.000 1.152 364 D CA 0.718 54.892 54.000 0.290 0.000 0.666 364 D CB -1.170 39.763 40.800 0.223 0.000 1.037 364 D HN 0.568 nan 8.370 nan 0.000 0.423 365 I N -2.928 117.843 120.570 0.336 0.000 2.693 365 I HA 0.776 4.944 4.170 -0.003 0.000 0.303 365 I C 1.027 177.314 176.117 0.282 0.000 1.025 365 I CA -0.861 60.580 61.300 0.234 0.000 1.086 365 I CB 2.034 40.131 38.000 0.161 0.000 1.268 365 I HN 0.029 nan 8.210 nan 0.000 0.440 366 G N 4.669 113.529 108.800 0.099 0.000 2.441 366 G HA2 0.423 4.381 3.960 -0.003 0.000 0.243 366 G HA3 0.423 4.381 3.960 -0.003 0.000 0.243 366 G C -0.812 174.154 174.900 0.109 0.000 1.281 366 G CA -0.456 44.657 45.100 0.021 0.000 0.854 366 G HN 0.774 nan 8.290 nan 0.000 0.560 367 I N 1.592 122.236 120.570 0.124 0.000 2.447 367 I HA 0.361 4.529 4.170 -0.003 0.000 0.287 367 I C -0.830 175.329 176.117 0.070 0.000 1.023 367 I CA -1.031 60.334 61.300 0.109 0.000 1.083 367 I CB 1.634 39.720 38.000 0.144 0.000 1.245 367 I HN 0.496 nan 8.210 nan 0.000 0.434 368 N N 6.974 125.706 118.700 0.052 0.000 2.400 368 N HA 0.510 5.248 4.740 -0.003 0.000 0.288 368 N C -1.329 174.201 175.510 0.033 0.000 1.024 368 N CA -0.510 52.572 53.050 0.054 0.000 0.894 368 N CB 1.366 39.890 38.487 0.062 0.000 1.173 368 N HN 0.530 nan 8.380 nan 0.000 0.487 369 I N 2.458 123.057 120.570 0.047 0.000 2.315 369 I HA 0.199 4.366 4.170 -0.003 0.000 0.291 369 I C 0.073 176.118 176.117 -0.119 0.000 1.006 369 I CA -0.653 60.650 61.300 0.006 0.000 1.265 369 I CB 0.842 38.931 38.000 0.149 0.000 1.387 369 I HN 0.473 nan 8.210 nan 0.000 0.475 370 D N 4.848 125.199 120.400 -0.083 0.000 2.377 370 D HA 0.476 5.114 4.640 -0.003 0.000 0.245 370 D C -0.123 176.088 176.300 -0.148 0.000 1.196 370 D CA -0.058 53.888 54.000 -0.091 0.000 0.962 370 D CB 1.542 42.346 40.800 0.006 0.000 1.127 370 D HN 0.541 nan 8.370 nan 0.000 0.471 371 A N 0.841 123.601 122.820 -0.101 0.000 2.337 371 A HA 0.531 4.849 4.320 -0.003 0.000 0.329 371 A C 0.010 177.644 177.584 0.083 0.000 1.146 371 A CA -0.494 51.502 52.037 -0.069 0.000 0.800 371 A CB 1.501 20.444 19.000 -0.095 0.000 1.220 371 A HN 0.515 nan 8.150 nan 0.000 0.472 372 E N 0.382 120.592 120.200 0.016 0.000 2.698 372 E HA 0.379 4.727 4.350 -0.003 0.000 0.185 372 E C -0.752 175.624 176.600 -0.372 0.000 0.702 372 E CA -0.843 55.435 56.400 -0.204 0.000 1.104 372 E CB 0.219 29.866 29.700 -0.088 0.000 1.831 372 E HN 0.729 nan 8.360 nan 0.000 0.370 373 E N 0.674 120.581 120.200 -0.489 0.000 2.438 373 E HA -0.060 4.288 4.350 -0.003 0.000 0.261 373 E C 0.827 177.378 176.600 -0.083 0.000 1.103 373 E CA 0.510 56.738 56.400 -0.285 0.000 0.959 373 E CB 0.427 30.000 29.700 -0.212 0.000 0.958 373 E HN 0.442 nan 8.360 nan 0.000 0.447 374 S N 0.748 116.439 115.700 -0.015 0.000 2.423 374 S HA -0.173 4.295 4.470 -0.003 0.000 0.231 374 S C 1.182 175.803 174.600 0.034 0.000 1.014 374 S CA 1.102 59.318 58.200 0.028 0.000 0.965 374 S CB -0.240 63.002 63.200 0.070 0.000 0.785 374 S HN 0.626 nan 8.310 nan 0.000 0.495 375 D N 0.660 121.087 120.400 0.046 0.000 2.363 375 D HA -0.007 4.631 4.640 -0.003 0.000 0.226 375 D C 1.629 177.920 176.300 -0.014 0.000 1.020 375 D CA 0.142 54.177 54.000 0.058 0.000 0.892 375 D CB -0.247 40.580 40.800 0.046 0.000 0.900 375 D HN 0.249 nan 8.370 nan 0.000 0.531 376 R N -0.251 120.228 120.500 -0.035 0.000 2.312 376 R HA 0.188 4.526 4.340 -0.003 0.000 0.205 376 R C 1.800 178.134 176.300 0.056 0.000 0.904 376 R CA -0.150 55.929 56.100 -0.034 0.000 1.052 376 R CB -0.601 29.693 30.300 -0.010 0.000 1.014 376 R HN 0.249 nan 8.270 nan 0.000 0.503 377 L N 1.974 123.217 121.223 0.033 0.000 1.970 377 L HA -0.158 4.180 4.340 -0.003 0.000 0.212 377 L C 1.976 178.893 176.870 0.078 0.000 1.071 377 L CA 1.978 56.856 54.840 0.062 0.000 0.751 377 L CB -0.368 41.683 42.059 -0.013 0.000 0.889 377 L HN 0.030 nan 8.230 nan 0.000 0.432 378 E N -0.109 120.095 120.200 0.008 0.000 2.085 378 E HA -0.239 4.109 4.350 -0.003 0.000 0.194 378 E C 2.340 178.995 176.600 0.092 0.000 0.994 378 E CA 1.635 58.039 56.400 0.007 0.000 0.801 378 E CB -0.291 29.394 29.700 -0.026 0.000 0.743 378 E HN 0.525 nan 8.360 nan 0.000 0.453 379 I N 1.554 122.201 120.570 0.129 0.000 2.163 379 I HA -0.272 3.896 4.170 -0.003 0.000 0.243 379 I C 2.776 179.006 176.117 0.189 0.000 1.085 379 I CA 1.639 63.046 61.300 0.178 0.000 1.347 379 I CB -1.236 36.840 38.000 0.127 0.000 1.044 379 I HN 0.111 nan 8.210 nan 0.000 0.408 380 S N 1.148 116.990 115.700 0.237 0.000 2.399 380 S HA -0.148 4.320 4.470 -0.003 0.000 0.231 380 S C 2.062 176.843 174.600 0.302 0.000 1.022 380 S CA 0.975 59.366 58.200 0.319 0.000 0.983 380 S CB -0.819 62.613 63.200 0.386 0.000 0.803 380 S HN 0.438 nan 8.310 nan 0.000 0.480 381 L N 1.193 122.542 121.223 0.211 0.000 2.056 381 L HA -0.060 4.278 4.340 -0.003 0.000 0.207 381 L C 2.441 179.360 176.870 0.082 0.000 1.078 381 L CA 1.440 56.331 54.840 0.086 0.000 0.749 381 L CB -0.682 41.359 42.059 -0.029 0.000 0.901 381 L HN 0.247 nan 8.230 nan 0.000 0.433 382 D N 0.276 120.735 120.400 0.098 0.000 2.117 382 D HA -0.145 4.493 4.640 -0.003 0.000 0.197 382 D C 2.415 178.758 176.300 0.072 0.000 0.987 382 D CA 1.095 55.158 54.000 0.106 0.000 0.829 382 D CB -0.163 40.759 40.800 0.203 0.000 0.961 382 D HN 0.246 nan 8.370 nan 0.000 0.460 383 L N 0.132 121.414 121.223 0.098 0.000 2.042 383 L HA -0.187 4.151 4.340 -0.003 0.000 0.210 383 L C 2.421 179.401 176.870 0.182 0.000 1.076 383 L CA 0.608 55.539 54.840 0.153 0.000 0.749 383 L CB -0.367 41.817 42.059 0.209 0.000 0.893 383 L HN 0.093 nan 8.230 nan 0.000 0.432 384 L N 0.203 121.498 121.223 0.119 0.000 2.027 384 L HA -0.201 4.137 4.340 -0.003 0.000 0.206 384 L C 2.466 179.380 176.870 0.073 0.000 1.074 384 L CA 1.837 56.697 54.840 0.034 0.000 0.745 384 L CB -0.510 41.389 42.059 -0.267 0.000 0.898 384 L HN 0.215 nan 8.230 nan 0.000 0.433 385 E N 0.118 120.395 120.200 0.128 0.000 2.033 385 E HA -0.317 4.031 4.350 -0.003 0.000 0.199 385 E C 2.331 179.093 176.600 0.271 0.000 1.011 385 E CA 2.195 58.731 56.400 0.228 0.000 0.815 385 E CB -0.325 29.523 29.700 0.247 0.000 0.755 385 E HN 0.464 nan 8.360 nan 0.000 0.451 386 K N -0.440 120.039 120.400 0.132 0.000 2.026 386 K HA -0.176 4.142 4.320 -0.003 0.000 0.208 386 K C 2.224 178.950 176.600 0.210 0.000 1.048 386 K CA 1.389 57.707 56.287 0.052 0.000 0.929 386 K CB -0.373 31.913 32.500 -0.356 0.000 0.713 386 K HN 0.223 nan 8.250 nan 0.000 0.439 387 L N 1.317 122.727 121.223 0.311 0.000 2.043 387 L HA -0.244 4.094 4.340 -0.003 0.000 0.212 387 L C 2.098 179.073 176.870 0.174 0.000 1.075 387 L CA 1.731 56.774 54.840 0.339 0.000 0.752 387 L CB -0.655 41.571 42.059 0.278 0.000 0.891 387 L HN 0.328 nan 8.230 nan 0.000 0.432 388 C N -1.194 118.157 119.300 0.085 0.000 2.437 388 C HA -0.053 4.405 4.460 -0.003 0.000 0.283 388 C C 1.951 176.756 174.990 -0.308 0.000 1.424 388 C CA 0.291 59.231 59.018 -0.131 0.000 1.782 388 C CB -1.474 26.106 27.740 -0.268 0.000 1.833 388 C HN 0.503 nan 8.230 nan 0.000 0.532 389 F N 0.236 120.220 119.950 0.056 0.000 2.647 389 F HA 0.221 4.746 4.527 -0.003 0.000 0.300 389 F C 0.827 176.663 175.800 0.060 0.000 1.106 389 F CA -0.025 58.001 58.000 0.044 0.000 1.313 389 F CB -0.097 38.918 39.000 0.025 0.000 1.007 389 F HN 0.045 nan 8.300 nan 0.000 0.536 390 E N 1.786 122.096 120.200 0.183 0.000 2.351 390 E HA 0.030 4.378 4.350 -0.003 0.000 0.266 390 E C -1.598 175.060 176.600 0.097 0.000 1.031 390 E CA -1.478 55.011 56.400 0.148 0.000 0.911 390 E CB 0.707 30.490 29.700 0.138 0.000 0.986 390 E HN 0.117 nan 8.360 nan 0.000 0.446 391 P HA -0.155 nan 4.420 nan 0.000 0.216 391 P C 0.723 178.045 177.300 0.035 0.000 1.150 391 P CA 1.209 64.346 63.100 0.061 0.000 0.837 391 P CB 0.336 32.069 31.700 0.055 0.000 0.786 392 E N -1.105 119.109 120.200 0.023 0.000 2.409 392 E HA -0.037 4.311 4.350 -0.003 0.000 0.198 392 E C 1.426 178.013 176.600 -0.022 0.000 1.024 392 E CA 0.490 56.883 56.400 -0.012 0.000 0.861 392 E CB -0.364 29.318 29.700 -0.030 0.000 0.788 392 E HN 0.289 nan 8.360 nan 0.000 0.521 393 L N 0.097 121.333 121.223 0.022 0.000 2.640 393 L HA 0.259 4.597 4.340 -0.003 0.000 0.230 393 L C 0.753 177.684 176.870 0.102 0.000 1.123 393 L CA -0.636 54.246 54.840 0.069 0.000 0.900 393 L CB 0.211 42.335 42.059 0.108 0.000 1.146 393 L HN -0.038 nan 8.230 nan 0.000 0.484 394 A N 0.425 123.278 122.820 0.055 0.000 2.567 394 A HA 0.326 4.644 4.320 -0.003 0.000 0.240 394 A C 1.516 179.142 177.584 0.069 0.000 1.053 394 A CA 0.894 52.956 52.037 0.042 0.000 0.755 394 A CB -0.332 18.686 19.000 0.031 0.000 0.978 394 A HN 0.622 nan 8.150 nan 0.000 0.507 395 G N 0.554 109.387 108.800 0.054 0.000 2.184 395 G HA2 -0.288 3.670 3.960 -0.003 0.000 0.264 395 G HA3 -0.288 3.670 3.960 -0.003 0.000 0.264 395 G C -0.021 174.959 174.900 0.132 0.000 0.975 395 G CA 0.699 45.838 45.100 0.065 0.000 0.642 395 G HN 1.481 nan 8.290 nan 0.000 0.536 396 W N 1.348 122.617 121.300 -0.053 0.000 2.433 396 W HA 0.733 5.390 4.660 -0.005 0.000 0.315 396 W C 0.306 176.784 176.519 -0.068 0.000 1.087 396 W CA -1.022 56.288 57.345 -0.057 0.000 1.205 396 W CB 0.817 30.245 29.460 -0.054 0.000 1.288 396 W HN -0.044 nan 8.180 nan 0.000 0.504 397 N N 3.365 121.638 118.700 -0.713 0.000 2.234 397 N HA 0.088 4.826 4.740 -0.003 0.000 0.227 397 N C 1.126 176.067 175.510 -0.947 0.000 1.151 397 N CA 0.213 52.894 53.050 -0.616 0.000 0.865 397 N CB 1.097 39.364 38.487 -0.367 0.000 1.066 397 N HN 0.735 nan 8.380 nan 0.000 0.515 398 G N 0.256 107.914 108.800 -1.902 0.000 2.985 398 G HA2 0.117 4.075 3.960 -0.003 0.000 0.209 398 G HA3 0.117 4.075 3.960 -0.003 0.000 0.209 398 G C 0.582 174.987 174.900 -0.825 0.000 1.165 398 G CA -0.154 43.892 45.100 -1.755 0.000 0.776 398 G HN 0.196 nan 8.290 nan 0.000 0.541 399 I N 1.803 122.069 120.570 -0.507 0.000 2.471 399 I HA 0.361 4.529 4.170 -0.003 0.000 0.286 399 I C 0.888 176.969 176.117 -0.060 0.000 1.079 399 I CA -0.175 61.067 61.300 -0.097 0.000 1.398 399 I CB 1.151 39.150 38.000 -0.000 0.000 1.403 399 I HN 0.026 nan 8.210 nan 0.000 0.530 400 G N 5.791 114.610 108.800 0.032 0.000 2.453 400 G HA2 0.702 4.660 3.960 -0.003 0.000 0.323 400 G HA3 0.702 4.660 3.960 -0.003 0.000 0.323 400 G C -1.694 173.327 174.900 0.202 0.000 1.198 400 G CA -0.321 44.825 45.100 0.076 0.000 0.959 400 G HN 0.384 nan 8.290 nan 0.000 0.482 401 F N 1.292 121.238 119.950 -0.006 0.000 2.596 401 F HA 0.517 5.042 4.527 -0.003 0.000 0.311 401 F C -0.672 175.134 175.800 0.011 0.000 1.116 401 F CA -0.757 57.251 58.000 0.014 0.000 0.957 401 F CB 2.173 41.186 39.000 0.023 0.000 1.250 401 F HN 0.418 nan 8.300 nan 0.000 0.444 402 V N 6.657 126.281 119.914 -0.482 0.000 2.509 402 V HA 0.473 4.591 4.120 -0.003 0.000 0.284 402 V C 0.118 176.025 176.094 -0.311 0.000 1.047 402 V CA -0.501 61.616 62.300 -0.305 0.000 0.952 402 V CB 1.255 32.936 31.823 -0.236 0.000 0.988 402 V HN 0.616 nan 8.190 nan 0.000 0.469 403 I N 2.275 122.809 120.570 -0.060 0.000 2.646 403 I HA 0.690 4.858 4.170 -0.003 0.000 0.299 403 I C -0.744 175.407 176.117 0.056 0.000 1.036 403 I CA -0.953 60.370 61.300 0.038 0.000 1.074 403 I CB 2.123 40.199 38.000 0.127 0.000 1.258 403 I HN 0.497 nan 8.210 nan 0.000 0.430 404 Q N 3.737 123.609 119.800 0.121 0.000 2.325 404 Q HA 0.530 4.868 4.340 -0.003 0.000 0.262 404 Q C 0.671 176.834 176.000 0.271 0.000 0.968 404 Q CA -0.539 55.361 55.803 0.162 0.000 0.877 404 Q CB 2.199 31.073 28.738 0.228 0.000 1.253 404 Q HN 0.869 nan 8.270 nan 0.000 0.448 405 A N 2.739 125.713 122.820 0.256 0.000 2.067 405 A HA -0.186 4.132 4.320 -0.003 0.000 0.219 405 A C 1.375 179.270 177.584 0.519 0.000 1.158 405 A CA 1.109 53.343 52.037 0.329 0.000 0.661 405 A CB -0.448 18.761 19.000 0.348 0.000 0.801 405 A HN 0.862 nan 8.150 nan 0.000 0.452 406 Y N 0.173 120.681 120.300 0.346 0.000 2.583 406 Y HA 0.193 4.741 4.550 -0.003 0.000 0.293 406 Y C 0.535 176.617 175.900 0.303 0.000 1.157 406 Y CA -0.524 57.842 58.100 0.443 0.000 1.315 406 Y CB -1.249 37.458 38.460 0.412 0.000 1.021 406 Y HN 0.369 nan 8.280 nan 0.000 0.536 407 Q N 1.551 121.621 119.800 0.448 0.000 2.288 407 Q HA 0.124 4.462 4.340 -0.003 0.000 0.254 407 Q C 0.564 176.582 176.000 0.029 0.000 0.932 407 Q CA -0.268 55.601 55.803 0.110 0.000 0.902 407 Q CB 1.503 30.330 28.738 0.150 0.000 1.203 407 Q HN 0.335 nan 8.270 nan 0.000 0.415 408 K N 1.435 121.741 120.400 -0.157 0.000 2.211 408 K HA -0.114 4.204 4.320 -0.003 0.000 0.203 408 K C 1.574 178.187 176.600 0.022 0.000 1.050 408 K CA 1.006 57.215 56.287 -0.130 0.000 0.945 408 K CB 0.148 32.545 32.500 -0.171 0.000 0.732 408 K HN 0.375 nan 8.250 nan 0.000 0.451 409 R N 0.004 120.513 120.500 0.014 0.000 2.280 409 R HA -0.045 4.293 4.340 -0.003 0.000 0.207 409 R C 2.234 178.574 176.300 0.066 0.000 1.043 409 R CA 0.378 56.488 56.100 0.017 0.000 1.006 409 R CB -0.454 29.810 30.300 -0.060 0.000 0.885 409 R HN 0.273 nan 8.270 nan 0.000 0.467 410 C N 1.316 120.683 119.300 0.112 0.000 2.413 410 C HA -0.054 4.404 4.460 -0.003 0.000 0.276 410 C C -0.572 174.488 174.990 0.115 0.000 1.236 410 C CA 0.804 59.904 59.018 0.135 0.000 1.735 410 C CB -0.805 27.044 27.740 0.180 0.000 2.031 410 C HN 0.279 nan 8.230 nan 0.000 0.474 411 P HA -0.073 nan 4.420 nan 0.000 0.215 411 P C 1.655 179.005 177.300 0.083 0.000 1.153 411 P CA 1.465 64.619 63.100 0.090 0.000 0.853 411 P CB -0.237 31.517 31.700 0.090 0.000 0.788 412 L N -1.414 119.856 121.223 0.079 0.000 2.093 412 L HA -0.116 4.222 4.340 -0.003 0.000 0.208 412 L C 2.359 179.293 176.870 0.106 0.000 1.085 412 L CA 1.070 55.956 54.840 0.076 0.000 0.755 412 L CB -0.980 41.110 42.059 0.051 0.000 0.904 412 L HN -0.142 nan 8.230 nan 0.000 0.435 413 V N 0.376 120.357 119.914 0.112 0.000 2.287 413 V HA -0.319 3.799 4.120 -0.003 0.000 0.248 413 V C 2.349 178.554 176.094 0.186 0.000 1.053 413 V CA 1.910 64.312 62.300 0.170 0.000 1.027 413 V CB -0.348 31.576 31.823 0.170 0.000 0.646 413 V HN 0.322 nan 8.190 nan 0.000 0.447 414 I N 0.136 120.781 120.570 0.125 0.000 2.208 414 I HA -0.264 3.904 4.170 -0.003 0.000 0.245 414 I C 2.316 178.471 176.117 0.063 0.000 1.097 414 I CA 1.701 63.050 61.300 0.082 0.000 1.363 414 I CB -0.559 37.476 38.000 0.059 0.000 1.051 414 I HN 0.341 nan 8.210 nan 0.000 0.413 415 D N 0.058 120.506 120.400 0.080 0.000 2.123 415 D HA -0.248 4.390 4.640 -0.003 0.000 0.196 415 D C 1.908 178.257 176.300 0.083 0.000 0.992 415 D CA 1.433 55.474 54.000 0.069 0.000 0.833 415 D CB -0.405 40.439 40.800 0.074 0.000 0.954 415 D HN 0.418 nan 8.370 nan 0.000 0.455 416 Y N 1.450 121.755 120.300 0.009 0.000 2.200 416 Y HA -0.101 4.447 4.550 -0.003 0.000 0.290 416 Y C 2.149 178.042 175.900 -0.012 0.000 1.137 416 Y CA 1.138 59.238 58.100 0.001 0.000 1.163 416 Y CB -0.497 37.961 38.460 -0.003 0.000 0.988 416 Y HN -0.107 nan 8.280 nan 0.000 0.518 417 L N -0.282 120.801 121.223 -0.232 0.000 2.083 417 L HA -0.230 4.108 4.340 -0.003 0.000 0.209 417 L C 2.437 179.163 176.870 -0.239 0.000 1.083 417 L CA 1.465 56.116 54.840 -0.316 0.000 0.752 417 L CB -0.549 41.451 42.059 -0.098 0.000 0.899 417 L HN 0.287 nan 8.230 nan 0.000 0.433 418 I N -0.025 120.466 120.570 -0.132 0.000 2.252 418 I HA -0.303 3.865 4.170 -0.003 0.000 0.245 418 I C 2.248 178.301 176.117 -0.106 0.000 1.102 418 I CA 1.581 62.827 61.300 -0.091 0.000 1.385 418 I CB -0.266 37.711 38.000 -0.039 0.000 1.064 418 I HN 0.296 nan 8.210 nan 0.000 0.414 419 D N 0.921 121.253 120.400 -0.113 0.000 2.104 419 D HA -0.254 4.384 4.640 -0.003 0.000 0.194 419 D C 2.062 178.282 176.300 -0.133 0.000 0.994 419 D CA 1.345 55.292 54.000 -0.088 0.000 0.830 419 D CB -0.013 40.764 40.800 -0.039 0.000 0.959 419 D HN 0.154 nan 8.370 nan 0.000 0.452 420 L N 0.313 121.356 121.223 -0.300 0.000 2.056 420 L HA 0.095 4.433 4.340 -0.003 0.000 0.207 420 L C 2.177 178.922 176.870 -0.208 0.000 1.078 420 L CA 2.023 56.692 54.840 -0.285 0.000 0.749 420 L CB -1.051 40.672 42.059 -0.560 0.000 0.901 420 L HN 0.118 nan 8.230 nan 0.000 0.433 421 A N -1.451 121.250 122.820 -0.199 0.000 1.940 421 A HA -0.201 4.117 4.320 -0.003 0.000 0.219 421 A C 2.241 179.758 177.584 -0.112 0.000 1.176 421 A CA 2.316 54.261 52.037 -0.152 0.000 0.631 421 A CB -1.190 17.740 19.000 -0.117 0.000 0.814 421 A HN 0.523 nan 8.150 nan 0.000 0.446 422 T N -0.270 114.235 114.554 -0.081 0.000 2.701 422 T HA -0.127 4.221 4.350 -0.003 0.000 0.263 422 T C 2.071 176.758 174.700 -0.021 0.000 1.040 422 T CA 1.529 63.604 62.100 -0.043 0.000 1.147 422 T CB -0.243 68.611 68.868 -0.024 0.000 0.865 422 T HN 0.523 nan 8.240 nan 0.000 0.426 423 R N 1.435 121.941 120.500 0.010 0.000 2.115 423 R HA -0.028 4.310 4.340 -0.003 0.000 0.230 423 R C 2.709 179.056 176.300 0.078 0.000 1.111 423 R CA 1.582 57.750 56.100 0.114 0.000 0.976 423 R CB -0.309 30.137 30.300 0.243 0.000 0.870 423 R HN 0.464 nan 8.270 nan 0.000 0.445 424 S N 0.110 115.699 115.700 -0.185 0.000 2.593 424 S HA 0.082 4.550 4.470 -0.003 0.000 0.217 424 S C 0.293 174.743 174.600 -0.250 0.000 0.966 424 S CA -0.380 57.511 58.200 -0.514 0.000 0.914 424 S CB 0.060 62.729 63.200 -0.885 0.000 0.776 424 S HN 0.218 nan 8.310 nan 0.000 0.523 425 R N 1.054 121.475 120.500 -0.131 0.000 3.209 425 R HA -0.174 4.163 4.340 -0.003 0.000 0.252 425 R C -0.198 176.049 176.300 -0.090 0.000 0.958 425 R CA 0.958 57.009 56.100 -0.080 0.000 0.651 425 R CB -1.906 28.367 30.300 -0.045 0.000 1.142 425 R HN 0.874 nan 8.270 nan 0.000 0.441 426 R N -1.042 119.395 120.500 -0.105 0.000 2.795 426 R HA 0.562 4.900 4.340 -0.003 0.000 0.268 426 R C -1.064 175.183 176.300 -0.088 0.000 1.041 426 R CA -1.337 54.703 56.100 -0.099 0.000 0.927 426 R CB 1.337 31.561 30.300 -0.126 0.000 1.235 426 R HN 0.126 nan 8.270 nan 0.000 0.463 427 R N 1.443 121.892 120.500 -0.085 0.000 2.255 427 R HA 0.400 4.738 4.340 -0.003 0.000 0.326 427 R C -0.906 175.347 176.300 -0.078 0.000 0.986 427 R CA -0.560 55.508 56.100 -0.054 0.000 0.847 427 R CB 0.947 31.241 30.300 -0.008 0.000 1.111 427 R HN 0.573 nan 8.270 nan 0.000 0.452 428 L N 5.529 126.718 121.223 -0.058 0.000 2.312 428 L HA 0.357 4.695 4.340 -0.003 0.000 0.281 428 L C 0.164 177.036 176.870 0.004 0.000 1.070 428 L CA -0.435 54.370 54.840 -0.059 0.000 0.805 428 L CB 1.530 43.547 42.059 -0.070 0.000 1.174 428 L HN 0.559 nan 8.230 nan 0.000 0.434 429 M N 4.979 124.580 119.600 0.003 0.000 2.108 429 M HA 0.340 4.818 4.480 -0.003 0.000 0.347 429 M C -0.830 175.494 176.300 0.040 0.000 1.326 429 M CA -0.093 55.254 55.300 0.079 0.000 1.126 429 M CB 0.720 33.361 32.600 0.068 0.000 1.606 429 M HN 0.284 nan 8.290 nan 0.000 0.462 430 I N 3.989 124.548 120.570 -0.020 0.000 2.354 430 I HA 0.342 4.510 4.170 -0.003 0.000 0.286 430 I C 0.041 176.081 176.117 -0.128 0.000 1.007 430 I CA -0.331 60.951 61.300 -0.030 0.000 1.167 430 I CB 1.329 39.307 38.000 -0.037 0.000 1.320 430 I HN 0.720 nan 8.210 nan 0.000 0.458 431 R N 6.168 126.622 120.500 -0.075 0.000 2.210 431 R HA 0.343 4.681 4.340 -0.003 0.000 0.338 431 R C -1.032 175.217 176.300 -0.085 0.000 1.062 431 R CA -0.676 55.362 56.100 -0.104 0.000 0.902 431 R CB 0.674 30.938 30.300 -0.060 0.000 1.050 431 R HN 0.444 nan 8.270 nan 0.000 0.461 432 L N 7.095 128.249 121.223 -0.114 0.000 2.260 432 L HA 0.293 4.630 4.340 -0.003 0.000 0.289 432 L C -0.601 176.345 176.870 0.127 0.000 1.057 432 L CA -0.278 54.523 54.840 -0.066 0.000 0.811 432 L CB 1.318 43.254 42.059 -0.205 0.000 1.184 432 L HN 0.457 nan 8.230 nan 0.000 0.429 433 V N 2.372 122.373 119.914 0.145 0.000 3.166 433 V HA 0.605 4.723 4.120 -0.003 0.000 0.317 433 V C 0.853 177.099 176.094 0.253 0.000 1.136 433 V CA -0.653 61.776 62.300 0.214 0.000 1.035 433 V CB 1.675 33.520 31.823 0.038 0.000 1.110 433 V HN 0.739 nan 8.190 nan 0.000 0.450 434 K N 1.020 121.508 120.400 0.147 0.000 2.137 434 K HA 0.483 4.801 4.320 -0.003 0.000 0.202 434 K C 0.746 177.140 176.600 -0.344 0.000 1.052 434 K CA 1.048 57.373 56.287 0.064 0.000 0.961 434 K CB 0.103 32.610 32.500 0.012 0.000 0.741 434 K HN 1.426 nan 8.250 nan 0.000 0.452 435 G N -0.198 108.309 108.800 -0.488 0.000 2.801 435 G HA2 0.150 4.108 3.960 -0.003 0.000 0.648 435 G HA3 0.150 4.108 3.960 -0.003 0.000 0.648 435 G C -0.299 174.270 174.900 -0.551 0.000 1.415 435 G CA -0.439 44.071 45.100 -0.983 0.000 0.887 435 G HN 0.101 nan 8.290 nan 0.000 0.627 436 A N 1.034 123.711 122.820 -0.238 0.000 2.348 436 A HA 0.562 4.880 4.320 -0.003 0.000 0.224 436 A C 0.734 178.149 177.584 -0.282 0.000 1.227 436 A CA 0.699 52.547 52.037 -0.315 0.000 0.885 436 A CB 0.050 18.730 19.000 -0.534 0.000 0.933 436 A HN 1.010 nan 8.150 nan 0.000 0.506 437 Y N -3.147 117.359 120.300 0.342 0.000 2.720 437 Y HA 0.175 4.723 4.550 -0.004 0.000 0.268 437 Y C 1.124 177.257 175.900 0.388 0.000 1.142 437 Y CA -1.480 56.819 58.100 0.331 0.000 1.193 437 Y CB -0.446 38.172 38.460 0.263 0.000 1.176 437 Y HN 0.529 nan 8.280 nan 0.000 0.542 438 W N 1.894 123.466 121.300 0.455 0.000 2.317 438 W HA -0.246 4.412 4.660 -0.004 0.000 0.318 438 W C 1.589 178.188 176.519 0.134 0.000 1.227 438 W CA 2.445 59.973 57.345 0.305 0.000 1.269 438 W CB -0.016 29.627 29.460 0.305 0.000 1.155 438 W HN 0.110 nan 8.180 nan 0.000 0.484 439 D N -0.465 120.130 120.400 0.324 0.000 2.116 439 D HA -0.249 4.389 4.640 -0.003 0.000 0.193 439 D C 2.333 178.592 176.300 -0.069 0.000 0.998 439 D CA 2.426 56.470 54.000 0.074 0.000 0.836 439 D CB -1.008 39.916 40.800 0.207 0.000 0.951 439 D HN 0.338 nan 8.370 nan 0.000 0.449 440 S N 0.510 116.242 115.700 0.053 0.000 2.406 440 S HA -0.111 4.357 4.470 -0.003 0.000 0.228 440 S C 1.722 176.308 174.600 -0.025 0.000 1.020 440 S CA 0.645 58.870 58.200 0.042 0.000 0.965 440 S CB 0.051 63.330 63.200 0.133 0.000 0.798 440 S HN 0.063 nan 8.310 nan 0.000 0.488 441 E N 1.442 121.605 120.200 -0.062 0.000 2.077 441 E HA -0.062 4.286 4.350 -0.003 0.000 0.193 441 E C 2.144 178.642 176.600 -0.170 0.000 0.989 441 E CA 0.970 57.297 56.400 -0.123 0.000 0.800 441 E CB -0.358 29.222 29.700 -0.200 0.000 0.746 441 E HN 0.500 nan 8.360 nan 0.000 0.452 442 I N 1.575 121.917 120.570 -0.379 0.000 2.163 442 I HA -0.246 3.922 4.170 -0.003 0.000 0.240 442 I C 2.770 178.834 176.117 -0.088 0.000 1.081 442 I CA 1.738 62.821 61.300 -0.360 0.000 1.353 442 I CB -1.648 35.864 38.000 -0.815 0.000 1.054 442 I HN 0.065 nan 8.210 nan 0.000 0.407 443 K N 1.181 121.509 120.400 -0.119 0.000 2.044 443 K HA -0.234 4.084 4.320 -0.003 0.000 0.210 443 K C 2.533 179.120 176.600 -0.021 0.000 1.049 443 K CA 2.482 58.742 56.287 -0.045 0.000 0.927 443 K CB -1.730 30.750 32.500 -0.034 0.000 0.713 443 K HN 0.473 nan 8.250 nan 0.000 0.443 444 R N 0.267 120.751 120.500 -0.027 0.000 2.091 444 R HA 0.264 4.602 4.340 -0.003 0.000 0.238 444 R C 2.810 179.086 176.300 -0.041 0.000 1.136 444 R CA 2.081 58.165 56.100 -0.027 0.000 0.959 444 R CB -1.511 28.773 30.300 -0.026 0.000 0.856 444 R HN 0.912 nan 8.270 nan 0.000 0.437 445 A N 0.504 123.305 122.820 -0.033 0.000 1.969 445 A HA -0.164 4.154 4.320 -0.003 0.000 0.218 445 A C 2.317 179.827 177.584 -0.124 0.000 1.169 445 A CA 1.503 53.480 52.037 -0.099 0.000 0.635 445 A CB -0.219 18.707 19.000 -0.123 0.000 0.810 445 A HN 0.708 nan 8.150 nan 0.000 0.445 446 Q N -1.571 118.207 119.800 -0.037 0.000 2.049 446 Q HA -0.125 4.213 4.340 -0.003 0.000 0.198 446 Q C 2.643 178.615 176.000 -0.046 0.000 0.971 446 Q CA 2.025 57.806 55.803 -0.036 0.000 0.833 446 Q CB -0.462 28.291 28.738 0.025 0.000 0.896 446 Q HN 0.692 nan 8.270 nan 0.000 0.434 447 M N 0.438 120.017 119.600 -0.035 0.000 2.279 447 M HA -0.132 4.346 4.480 -0.003 0.000 0.264 447 M C 1.097 177.370 176.300 -0.046 0.000 1.062 447 M CA 2.197 57.477 55.300 -0.033 0.000 1.099 447 M CB -0.683 31.903 32.600 -0.024 0.000 1.394 447 M HN 0.038 nan 8.290 nan 0.000 0.426 448 D N -0.393 119.968 120.400 -0.065 0.000 2.350 448 D HA 0.350 4.988 4.640 -0.003 0.000 0.213 448 D C 1.423 177.668 176.300 -0.092 0.000 1.031 448 D CA 1.072 55.026 54.000 -0.076 0.000 0.861 448 D CB -0.247 40.499 40.800 -0.089 0.000 0.926 448 D HN 0.783 nan 8.370 nan 0.000 0.520 449 G N 1.483 110.223 108.800 -0.100 0.000 2.323 449 G HA2 -0.296 3.662 3.960 -0.003 0.000 0.292 449 G HA3 -0.296 3.662 3.960 -0.003 0.000 0.292 449 G C 0.329 175.144 174.900 -0.141 0.000 1.040 449 G CA 0.111 45.145 45.100 -0.109 0.000 0.942 449 G HN 0.304 nan 8.290 nan 0.000 0.506 450 L N -1.564 119.546 121.223 -0.189 0.000 2.474 450 L HA 0.524 4.862 4.340 -0.003 0.000 0.259 450 L C 2.010 178.742 176.870 -0.231 0.000 1.232 450 L CA 0.355 55.064 54.840 -0.220 0.000 0.821 450 L CB -0.045 41.853 42.059 -0.267 0.000 1.108 450 L HN 0.413 nan 8.230 nan 0.000 0.495 451 E N 0.882 120.957 120.200 -0.208 0.000 2.338 451 E HA 0.252 4.600 4.350 -0.003 0.000 0.197 451 E C 0.769 177.248 176.600 -0.202 0.000 1.007 451 E CA 0.988 57.285 56.400 -0.172 0.000 0.849 451 E CB -0.055 29.564 29.700 -0.134 0.000 0.774 451 E HN 0.926 nan 8.360 nan 0.000 0.506 452 G N -2.296 106.332 108.800 -0.287 0.000 2.427 452 G HA2 0.483 4.441 3.960 -0.003 0.000 0.306 452 G HA3 0.483 4.441 3.960 -0.003 0.000 0.306 452 G C -1.436 173.200 174.900 -0.441 0.000 1.280 452 G CA -0.533 44.371 45.100 -0.327 0.000 0.837 452 G HN 0.164 nan 8.290 nan 0.000 0.482 453 Y N 0.053 120.307 120.300 -0.077 0.000 2.419 453 Y HA 0.464 5.012 4.550 -0.004 0.000 0.328 453 Y C -1.335 174.508 175.900 -0.095 0.000 1.162 453 Y CA -1.884 56.154 58.100 -0.103 0.000 1.174 453 Y CB 2.504 40.902 38.460 -0.103 0.000 1.228 453 Y HN 0.287 nan 8.280 nan 0.000 0.473 454 P HA -0.028 nan 4.420 nan 0.000 0.240 454 P C -0.312 176.937 177.300 -0.085 0.000 1.190 454 P CA 0.662 63.803 63.100 0.068 0.000 0.781 454 P CB 0.289 32.074 31.700 0.140 0.000 0.931 455 V N -4.770 115.064 119.914 -0.134 0.000 3.126 455 V HA 0.513 4.631 4.120 -0.003 0.000 0.314 455 V C -0.365 175.659 176.094 -0.117 0.000 1.138 455 V CA -1.792 60.366 62.300 -0.237 0.000 1.034 455 V CB 0.852 32.445 31.823 -0.383 0.000 1.075 455 V HN -0.172 nan 8.190 nan 0.000 0.442 456 Y N 0.675 121.116 120.300 0.235 0.000 2.426 456 Y HA 0.401 4.949 4.550 -0.004 0.000 0.344 456 Y C 1.974 178.120 175.900 0.409 0.000 1.256 456 Y CA 0.658 58.958 58.100 0.333 0.000 1.451 456 Y CB 0.973 39.676 38.460 0.404 0.000 1.342 456 Y HN 0.869 nan 8.280 nan 0.000 0.600 457 T N -2.533 112.349 114.554 0.548 0.000 3.010 457 T HA 0.344 4.691 4.350 -0.003 0.000 0.257 457 T C 0.288 175.231 174.700 0.405 0.000 1.020 457 T CA -0.362 62.027 62.100 0.481 0.000 0.938 457 T CB 0.091 69.111 68.868 0.253 0.000 1.049 457 T HN 0.462 nan 8.240 nan 0.000 0.522 458 R N 0.852 121.489 120.500 0.228 0.000 2.562 458 R HA 0.496 4.834 4.340 -0.003 0.000 0.298 458 R C 0.885 177.088 176.300 -0.163 0.000 0.961 458 R CA -0.937 55.093 56.100 -0.118 0.000 0.881 458 R CB 1.532 31.467 30.300 -0.609 0.000 1.159 458 R HN -0.147 nan 8.270 nan 0.000 0.450 459 K N 1.936 122.220 120.400 -0.193 0.000 2.097 459 K HA -0.104 4.214 4.320 -0.003 0.000 0.206 459 K C 1.578 178.104 176.600 -0.122 0.000 1.049 459 K CA 1.446 57.637 56.287 -0.160 0.000 0.933 459 K CB 0.069 32.459 32.500 -0.184 0.000 0.717 459 K HN 0.447 nan 8.250 nan 0.000 0.442 460 V N 1.084 120.877 119.914 -0.202 0.000 2.490 460 V HA -0.237 3.881 4.120 -0.003 0.000 0.250 460 V C 1.873 177.940 176.094 -0.046 0.000 1.061 460 V CA 1.598 63.808 62.300 -0.149 0.000 1.064 460 V CB -0.472 31.240 31.823 -0.185 0.000 0.670 460 V HN 0.250 nan 8.190 nan 0.000 0.461 461 Y N 0.761 120.991 120.300 -0.116 0.000 2.200 461 Y HA -0.115 4.433 4.550 -0.004 0.000 0.290 461 Y C 2.817 178.462 175.900 -0.425 0.000 1.137 461 Y CA 1.503 59.419 58.100 -0.308 0.000 1.163 461 Y CB -1.713 36.529 38.460 -0.362 0.000 0.988 461 Y HN 0.240 nan 8.280 nan 0.000 0.518 462 T N 0.046 114.595 114.554 -0.009 0.000 2.759 462 T HA -0.168 4.180 4.350 -0.003 0.000 0.269 462 T C 1.389 176.159 174.700 0.116 0.000 1.042 462 T CA 1.711 63.893 62.100 0.138 0.000 1.140 462 T CB -0.328 68.705 68.868 0.275 0.000 0.864 462 T HN 0.279 nan 8.240 nan 0.000 0.455 463 D N 0.645 121.076 120.400 0.052 0.000 2.117 463 D HA -0.047 4.591 4.640 -0.003 0.000 0.197 463 D C 2.270 178.624 176.300 0.089 0.000 0.987 463 D CA 0.586 54.617 54.000 0.052 0.000 0.829 463 D CB -0.536 40.257 40.800 -0.012 0.000 0.961 463 D HN 0.199 nan 8.370 nan 0.000 0.460 464 V N 0.662 120.603 119.914 0.045 0.000 2.255 464 V HA -0.250 3.868 4.120 -0.003 0.000 0.247 464 V C 2.610 178.738 176.094 0.056 0.000 1.051 464 V CA 1.981 64.305 62.300 0.039 0.000 1.018 464 V CB -0.716 31.110 31.823 0.005 0.000 0.641 464 V HN 0.206 nan 8.190 nan 0.000 0.445 465 S N -1.327 114.391 115.700 0.029 0.000 2.365 465 S HA -0.303 4.164 4.470 -0.003 0.000 0.225 465 S C 1.993 176.693 174.600 0.167 0.000 1.039 465 S CA 2.221 60.488 58.200 0.110 0.000 1.033 465 S CB -0.536 62.788 63.200 0.207 0.000 0.887 465 S HN 0.645 nan 8.310 nan 0.000 0.447 466 Y N 1.614 121.964 120.300 0.084 0.000 2.128 466 Y HA -0.127 4.421 4.550 -0.003 0.000 0.284 466 Y C 2.031 177.961 175.900 0.050 0.000 1.154 466 Y CA 2.034 60.184 58.100 0.084 0.000 1.149 466 Y CB -0.259 38.242 38.460 0.068 0.000 0.976 466 Y HN 0.266 nan 8.280 nan 0.000 0.505 467 L N -0.872 120.491 121.223 0.234 0.000 2.056 467 L HA -0.186 4.152 4.340 -0.003 0.000 0.207 467 L C 2.760 179.651 176.870 0.035 0.000 1.078 467 L CA 1.000 55.909 54.840 0.116 0.000 0.749 467 L CB -0.934 41.191 42.059 0.110 0.000 0.901 467 L HN 0.294 nan 8.230 nan 0.000 0.433 468 A N -0.830 122.019 122.820 0.048 0.000 1.930 468 A HA -0.208 4.110 4.320 -0.003 0.000 0.217 468 A C 2.383 179.979 177.584 0.020 0.000 1.175 468 A CA 1.728 53.784 52.037 0.032 0.000 0.627 468 A CB -1.089 17.938 19.000 0.046 0.000 0.815 468 A HN 0.526 nan 8.150 nan 0.000 0.443 469 C N -1.076 118.232 119.300 0.014 0.000 2.440 469 C HA 0.113 4.571 4.460 -0.003 0.000 0.278 469 C C 3.287 178.266 174.990 -0.017 0.000 1.295 469 C CA 0.647 59.662 59.018 -0.005 0.000 1.738 469 C CB -1.255 26.471 27.740 -0.022 0.000 1.987 469 C HN 0.700 nan 8.230 nan 0.000 0.492 470 A N 0.514 123.302 122.820 -0.053 0.000 1.930 470 A HA -0.169 4.149 4.320 -0.003 0.000 0.217 470 A C 2.192 179.778 177.584 0.003 0.000 1.175 470 A CA 1.429 53.473 52.037 0.012 0.000 0.627 470 A CB -0.429 18.397 19.000 -0.290 0.000 0.815 470 A HN 0.660 nan 8.150 nan 0.000 0.443 471 K N -0.095 120.282 120.400 -0.038 0.000 2.057 471 K HA -0.161 4.157 4.320 -0.003 0.000 0.207 471 K C 2.077 178.676 176.600 -0.000 0.000 1.049 471 K CA 1.716 57.986 56.287 -0.028 0.000 0.931 471 K CB -0.202 32.285 32.500 -0.022 0.000 0.714 471 K HN 0.434 nan 8.250 nan 0.000 0.440 472 K N 0.874 121.280 120.400 0.010 0.000 2.032 472 K HA -0.116 4.202 4.320 -0.003 0.000 0.209 472 K C 2.176 178.785 176.600 0.016 0.000 1.048 472 K CA 1.231 57.528 56.287 0.015 0.000 0.927 472 K CB -0.167 32.345 32.500 0.021 0.000 0.712 472 K HN 0.074 nan 8.250 nan 0.000 0.441 473 L N 0.714 121.952 121.223 0.025 0.000 2.017 473 L HA -0.203 4.134 4.340 -0.003 0.000 0.208 473 L C 2.333 179.215 176.870 0.021 0.000 1.073 473 L CA 1.183 56.030 54.840 0.013 0.000 0.745 473 L CB -0.490 41.567 42.059 -0.004 0.000 0.894 473 L HN 0.192 nan 8.230 nan 0.000 0.432 474 L N -0.280 120.973 121.223 0.050 0.000 2.265 474 L HA -0.151 4.187 4.340 -0.003 0.000 0.215 474 L C 2.664 179.544 176.870 0.017 0.000 1.117 474 L CA 0.767 55.624 54.840 0.030 0.000 0.782 474 L CB -0.538 41.517 42.059 -0.006 0.000 0.914 474 L HN 0.239 nan 8.230 nan 0.000 0.441 475 A N -0.321 122.507 122.820 0.013 0.000 2.119 475 A HA 0.017 4.335 4.320 -0.003 0.000 0.217 475 A C 1.245 178.839 177.584 0.017 0.000 1.153 475 A CA 1.041 53.086 52.037 0.012 0.000 0.692 475 A CB -0.248 18.757 19.000 0.008 0.000 0.799 475 A HN 0.255 nan 8.150 nan 0.000 0.458 476 V N -4.089 115.835 119.914 0.017 0.000 2.454 476 V HA 0.340 4.458 4.120 -0.003 0.000 0.255 476 V C -2.288 173.822 176.094 0.026 0.000 1.009 476 V CA -1.423 60.887 62.300 0.016 0.000 1.149 476 V CB 0.645 32.471 31.823 0.004 0.000 1.418 476 V HN 0.054 nan 8.190 nan 0.000 0.567 477 P HA -0.140 nan 4.420 nan 0.000 0.218 477 P C 1.529 178.867 177.300 0.065 0.000 1.146 477 P CA 1.769 64.916 63.100 0.077 0.000 0.813 477 P CB 0.018 31.791 31.700 0.122 0.000 0.778 478 N N -0.346 118.375 118.700 0.036 0.000 2.396 478 N HA -0.090 4.648 4.740 -0.003 0.000 0.180 478 N C 1.367 176.882 175.510 0.007 0.000 1.028 478 N CA 1.136 54.196 53.050 0.016 0.000 0.893 478 N CB -0.945 37.543 38.487 0.002 0.000 0.967 478 N HN 0.267 nan 8.380 nan 0.000 0.440 479 L N -0.712 120.514 121.223 0.006 0.000 2.672 479 L HA 0.448 4.786 4.340 -0.003 0.000 0.236 479 L C 0.331 177.195 176.870 -0.009 0.000 1.092 479 L CA 0.154 54.986 54.840 -0.015 0.000 0.887 479 L CB 0.508 42.551 42.059 -0.027 0.000 1.168 479 L HN -0.044 nan 8.230 nan 0.000 0.502 480 I N -1.166 119.415 120.570 0.018 0.000 2.656 480 I HA 0.195 4.363 4.170 -0.003 0.000 0.292 480 I C -1.535 174.636 176.117 0.090 0.000 1.144 480 I CA -0.718 60.597 61.300 0.025 0.000 1.038 480 I CB 2.878 40.867 38.000 -0.017 0.000 1.244 480 I HN -0.169 nan 8.210 nan 0.000 0.420 481 Y N 8.652 128.931 120.300 -0.035 0.000 2.593 481 Y HA 0.512 5.060 4.550 -0.003 0.000 0.331 481 Y C -2.606 173.227 175.900 -0.111 0.000 0.986 481 Y CA -3.009 55.078 58.100 -0.022 0.000 1.262 481 Y CB 0.907 39.421 38.460 0.091 0.000 1.098 481 Y HN 0.254 nan 8.280 nan 0.000 0.506 482 P HA 0.225 nan 4.420 nan 0.000 0.279 482 P C -1.470 175.210 177.300 -1.034 0.000 1.239 482 P CA -0.144 62.486 63.100 -0.783 0.000 0.789 482 P CB 0.817 31.968 31.700 -0.915 0.000 0.933 483 Q N 2.137 121.416 119.800 -0.869 0.000 2.394 483 Q HA 0.388 4.726 4.340 -0.003 0.000 0.261 483 Q C -1.083 174.650 176.000 -0.445 0.000 1.023 483 Q CA -0.234 55.224 55.803 -0.576 0.000 0.720 483 Q CB 0.890 29.449 28.738 -0.298 0.000 1.241 483 Q HN 0.414 nan 8.270 nan 0.000 0.483 484 F N 1.686 121.609 119.950 -0.045 0.000 2.406 484 F HA 0.389 4.913 4.527 -0.004 0.000 0.358 484 F C 0.680 176.604 175.800 0.207 0.000 1.161 484 F CA -0.801 57.267 58.000 0.114 0.000 1.185 484 F CB 0.744 39.824 39.000 0.133 0.000 1.421 484 F HN 0.489 nan 8.300 nan 0.000 0.576 485 A N 3.240 126.229 122.820 0.283 0.000 2.376 485 A HA 0.564 4.882 4.320 -0.003 0.000 0.298 485 A C 0.228 177.863 177.584 0.084 0.000 1.271 485 A CA 0.054 52.163 52.037 0.120 0.000 0.926 485 A CB 0.295 19.322 19.000 0.044 0.000 1.141 485 A HN 0.617 nan 8.150 nan 0.000 0.539 486 T N 1.320 115.833 114.554 -0.068 0.000 2.977 486 T HA 0.440 4.788 4.350 -0.003 0.000 0.345 486 T C -0.515 173.999 174.700 -0.310 0.000 1.562 486 T CA -0.467 61.519 62.100 -0.190 0.000 1.090 486 T CB 0.655 69.407 68.868 -0.194 0.000 1.383 486 T HN 0.679 nan 8.240 nan 0.000 0.484 487 H N 1.345 120.396 119.070 -0.031 0.000 2.784 487 H HA 0.402 4.956 4.556 -0.003 0.000 0.273 487 H C 0.549 175.701 175.328 -0.294 0.000 1.112 487 H CA -0.473 55.554 56.048 -0.035 0.000 1.162 487 H CB 0.387 30.176 29.762 0.044 0.000 1.586 487 H HN 0.270 nan 8.280 nan 0.000 0.548 488 N N 1.325 119.747 118.700 -0.464 0.000 2.422 488 N HA 0.134 4.872 4.740 -0.003 0.000 0.264 488 N C 1.040 175.984 175.510 -0.945 0.000 1.063 488 N CA 0.265 52.595 53.050 -1.200 0.000 0.959 488 N CB 1.371 39.353 38.487 -0.841 0.000 1.087 488 N HN 0.296 nan 8.380 nan 0.000 0.483 489 A N 3.987 126.161 122.820 -1.077 0.000 1.933 489 A HA -0.185 4.133 4.320 -0.003 0.000 0.218 489 A C 1.986 179.385 177.584 -0.308 0.000 1.175 489 A CA 1.165 52.935 52.037 -0.444 0.000 0.628 489 A CB -0.797 18.140 19.000 -0.106 0.000 0.814 489 A HN 0.914 nan 8.150 nan 0.000 0.444 490 H N 0.114 118.983 119.070 -0.335 0.000 2.357 490 H HA -0.085 4.469 4.556 -0.003 0.000 0.301 490 H C 1.956 177.172 175.328 -0.187 0.000 1.082 490 H CA 1.994 57.931 56.048 -0.185 0.000 1.342 490 H CB -0.197 29.509 29.762 -0.095 0.000 1.389 490 H HN 0.431 nan 8.280 nan 0.000 0.511 491 T N 2.291 116.746 114.554 -0.166 0.000 2.684 491 T HA -0.157 4.191 4.350 -0.003 0.000 0.267 491 T C 2.294 176.894 174.700 -0.167 0.000 1.036 491 T CA 1.243 63.241 62.100 -0.170 0.000 1.148 491 T CB -0.597 68.087 68.868 -0.308 0.000 0.863 491 T HN 0.277 nan 8.240 nan 0.000 0.436 492 L N 0.771 121.862 121.223 -0.221 0.000 1.990 492 L HA -0.178 4.159 4.340 -0.003 0.000 0.213 492 L C 2.799 179.590 176.870 -0.131 0.000 1.072 492 L CA 1.874 56.585 54.840 -0.215 0.000 0.755 492 L CB -0.663 41.061 42.059 -0.559 0.000 0.889 492 L HN 0.312 nan 8.230 nan 0.000 0.432 493 A N -0.278 122.402 122.820 -0.233 0.000 1.908 493 A HA -0.210 4.108 4.320 -0.003 0.000 0.218 493 A C 2.434 179.965 177.584 -0.089 0.000 1.181 493 A CA 1.906 53.849 52.037 -0.157 0.000 0.627 493 A CB -1.040 17.828 19.000 -0.220 0.000 0.818 493 A HN 0.637 nan 8.150 nan 0.000 0.445 494 A N -0.346 122.316 122.820 -0.263 0.000 1.883 494 A HA -0.094 4.224 4.320 -0.003 0.000 0.217 494 A C 2.001 179.508 177.584 -0.128 0.000 1.186 494 A CA 1.857 53.758 52.037 -0.227 0.000 0.624 494 A CB -0.597 18.218 19.000 -0.309 0.000 0.822 494 A HN 0.400 nan 8.150 nan 0.000 0.444 495 I N -1.724 118.768 120.570 -0.130 0.000 2.179 495 I HA -0.209 3.959 4.170 -0.003 0.000 0.242 495 I C 2.277 178.305 176.117 -0.149 0.000 1.088 495 I CA 1.255 62.389 61.300 -0.277 0.000 1.357 495 I CB -0.983 36.743 38.000 -0.456 0.000 1.051 495 I HN 0.542 nan 8.210 nan 0.000 0.409 496 Y N 1.266 121.587 120.300 0.035 0.000 2.102 496 Y HA -0.371 4.177 4.550 -0.003 0.000 0.280 496 Y C 2.544 178.456 175.900 0.020 0.000 1.178 496 Y CA 1.946 60.128 58.100 0.137 0.000 1.146 496 Y CB -0.054 38.495 38.460 0.148 0.000 0.968 496 Y HN 0.225 nan 8.280 nan 0.000 0.504 497 Q N 0.072 119.860 119.800 -0.020 0.000 2.096 497 Q HA -0.104 4.234 4.340 -0.003 0.000 0.197 497 Q C 2.487 178.408 176.000 -0.132 0.000 0.964 497 Q CA 1.482 57.224 55.803 -0.102 0.000 0.838 497 Q CB -0.568 28.166 28.738 -0.005 0.000 0.906 497 Q HN 0.569 nan 8.270 nan 0.000 0.444 498 L N 0.553 121.695 121.223 -0.134 0.000 2.127 498 L HA -0.159 4.179 4.340 -0.003 0.000 0.211 498 L C 2.236 179.009 176.870 -0.161 0.000 1.089 498 L CA 1.053 55.807 54.840 -0.143 0.000 0.757 498 L CB -0.564 41.392 42.059 -0.173 0.000 0.899 498 L HN 0.113 nan 8.230 nan 0.000 0.434 499 A N -0.296 122.391 122.820 -0.221 0.000 2.168 499 A HA 0.288 4.606 4.320 -0.003 0.000 0.215 499 A C 1.362 178.904 177.584 -0.070 0.000 1.152 499 A CA 0.860 52.792 52.037 -0.176 0.000 0.716 499 A CB -0.641 18.207 19.000 -0.254 0.000 0.794 499 A HN 0.514 nan 8.150 nan 0.000 0.465 500 G N -1.183 107.558 108.800 -0.099 0.000 2.760 500 G HA2 -0.175 3.783 3.960 -0.003 0.000 0.246 500 G HA3 -0.175 3.783 3.960 -0.003 0.000 0.246 500 G C -0.465 174.407 174.900 -0.046 0.000 1.359 500 G CA -0.193 44.871 45.100 -0.060 0.000 0.861 500 G HN 0.674 nan 8.290 nan 0.000 0.541 501 Q N 0.192 119.984 119.800 -0.014 0.000 2.368 501 Q HA 0.516 4.854 4.340 -0.003 0.000 0.237 501 Q C 0.741 176.775 176.000 0.057 0.000 0.987 501 Q CA 0.320 56.128 55.803 0.010 0.000 0.896 501 Q CB 0.328 29.074 28.738 0.013 0.000 1.241 501 Q HN 0.826 nan 8.270 nan 0.000 0.485 502 N N -0.508 118.241 118.700 0.082 0.000 2.814 502 N HA -0.239 4.499 4.740 -0.003 0.000 0.247 502 N C -1.313 174.303 175.510 0.177 0.000 1.089 502 N CA 0.024 53.145 53.050 0.119 0.000 0.682 502 N CB -1.595 36.949 38.487 0.095 0.000 0.970 502 N HN 0.537 nan 8.380 nan 0.000 0.554 503 Y N 2.042 122.366 120.300 0.039 0.000 2.805 503 Y HA 0.172 4.721 4.550 -0.002 0.000 0.337 503 Y C 0.253 176.186 175.900 0.054 0.000 1.252 503 Y CA 0.240 58.323 58.100 -0.028 0.000 1.515 503 Y CB 0.322 38.745 38.460 -0.062 0.000 1.305 503 Y HN 0.212 nan 8.280 nan 0.000 0.600 504 Y N 4.156 123.875 120.300 -0.968 0.000 2.524 504 Y HA 0.496 5.045 4.550 -0.001 0.000 0.347 504 Y C -2.466 172.697 175.900 -1.228 0.000 1.005 504 Y CA -3.217 54.414 58.100 -0.782 0.000 1.025 504 Y CB 1.092 39.321 38.460 -0.384 0.000 1.275 504 Y HN 0.328 nan 8.280 nan 0.000 0.460 505 P HA -0.183 nan 4.420 nan 0.000 0.217 505 P C 1.452 178.557 177.300 -0.324 0.000 1.158 505 P CA 2.985 65.921 63.100 -0.272 0.000 0.887 505 P CB -0.016 31.643 31.700 -0.068 0.000 0.792 506 G N -0.959 107.645 108.800 -0.327 0.000 2.956 506 G HA2 -0.164 3.794 3.960 -0.003 0.000 0.207 506 G HA3 -0.164 3.794 3.960 -0.003 0.000 0.207 506 G C 1.440 176.198 174.900 -0.237 0.000 1.162 506 G CA -0.029 44.785 45.100 -0.478 0.000 0.796 506 G HN 0.318 nan 8.290 nan 0.000 0.527 507 Q N -0.421 118.978 119.800 -0.670 0.000 2.020 507 Q HA 0.072 4.410 4.340 -0.003 0.000 0.198 507 Q C 0.552 176.535 176.000 -0.028 0.000 0.974 507 Q CA 0.909 56.318 55.803 -0.656 0.000 0.829 507 Q CB 0.009 27.990 28.738 -1.262 0.000 0.894 507 Q HN 0.611 nan 8.270 nan 0.000 0.433 508 Y N -2.122 118.101 120.300 -0.129 0.000 2.818 508 Y HA 0.432 4.979 4.550 -0.004 0.000 0.341 508 Y C -1.970 173.808 175.900 -0.205 0.000 1.283 508 Y CA -1.199 56.692 58.100 -0.348 0.000 1.075 508 Y CB 0.637 38.948 38.460 -0.248 0.000 1.370 508 Y HN 0.122 nan 8.280 nan 0.000 0.448 509 E N 0.994 120.999 120.200 -0.324 0.000 2.413 509 E HA 0.547 4.895 4.350 -0.003 0.000 0.277 509 E C -2.007 174.513 176.600 -0.134 0.000 0.958 509 E CA -0.929 55.328 56.400 -0.237 0.000 0.779 509 E CB 2.555 32.223 29.700 -0.053 0.000 1.278 509 E HN 0.482 nan 8.360 nan 0.000 0.456 510 F N 0.600 120.617 119.950 0.111 0.000 2.380 510 F HA 0.382 4.907 4.527 -0.003 0.000 0.321 510 F C 0.769 176.475 175.800 -0.157 0.000 1.103 510 F CA -0.219 57.827 58.000 0.076 0.000 1.067 510 F CB 1.437 40.498 39.000 0.102 0.000 1.265 510 F HN 0.315 nan 8.300 nan 0.000 0.517 511 Q N 0.747 120.553 119.800 0.010 0.000 2.456 511 Q HA 0.653 4.991 4.340 -0.003 0.000 0.284 511 Q C -1.481 174.373 176.000 -0.244 0.000 1.061 511 Q CA -0.980 54.746 55.803 -0.129 0.000 0.799 511 Q CB 2.875 31.590 28.738 -0.037 0.000 1.445 511 Q HN 0.885 nan 8.270 nan 0.000 0.411 512 C N -1.218 117.970 119.300 -0.186 0.000 3.311 512 C HA 0.681 5.138 4.460 -0.003 0.000 0.325 512 C C -1.171 173.917 174.990 0.163 0.000 1.352 512 C CA -1.039 57.904 59.018 -0.125 0.000 1.308 512 C CB 0.198 27.896 27.740 -0.071 0.000 1.619 512 C HN 0.872 nan 8.230 nan 0.000 0.469 513 L N 2.125 123.632 121.223 0.472 0.000 2.349 513 L HA 0.341 4.679 4.340 -0.003 0.000 0.275 513 L C 0.619 177.667 176.870 0.295 0.000 1.115 513 L CA -0.101 54.966 54.840 0.379 0.000 0.820 513 L CB 0.330 42.562 42.059 0.289 0.000 1.135 513 L HN 0.867 nan 8.230 nan 0.000 0.445 514 H N 2.264 121.439 119.070 0.175 0.000 3.034 514 H HA 0.223 4.777 4.556 -0.003 0.000 0.324 514 H C 0.986 176.365 175.328 0.085 0.000 1.015 514 H CA 0.772 56.882 56.048 0.102 0.000 1.429 514 H CB 0.686 30.517 29.762 0.115 0.000 1.429 514 H HN 0.729 nan 8.280 nan 0.000 0.585 515 G N 3.525 112.112 108.800 -0.356 0.000 2.258 515 G HA2 -0.309 3.649 3.960 -0.003 0.000 0.233 515 G HA3 -0.309 3.649 3.960 -0.003 0.000 0.233 515 G C 1.090 175.914 174.900 -0.127 0.000 1.006 515 G CA 0.534 45.426 45.100 -0.346 0.000 0.620 515 G HN 0.592 nan 8.290 nan 0.000 0.511 516 M N -0.143 119.426 119.600 -0.052 0.000 2.730 516 M HA 0.278 4.756 4.480 -0.003 0.000 0.258 516 M C 2.394 178.758 176.300 0.106 0.000 1.279 516 M CA 1.466 56.726 55.300 -0.067 0.000 1.183 516 M CB 0.608 33.023 32.600 -0.309 0.000 1.291 516 M HN 0.275 nan 8.290 nan 0.000 0.518 517 G N -0.542 108.429 108.800 0.284 0.000 2.833 517 G HA2 -0.004 3.954 3.960 -0.003 0.000 0.210 517 G HA3 -0.004 3.954 3.960 -0.003 0.000 0.210 517 G C 1.014 176.125 174.900 0.352 0.000 1.139 517 G CA 0.043 45.417 45.100 0.456 0.000 0.771 517 G HN 0.272 nan 8.290 nan 0.000 0.535 518 E N 1.243 121.553 120.200 0.184 0.000 2.058 518 E HA -0.088 4.260 4.350 -0.003 0.000 0.194 518 E C -0.190 176.496 176.600 0.142 0.000 0.997 518 E CA 1.588 58.052 56.400 0.107 0.000 0.801 518 E CB -0.653 29.019 29.700 -0.047 0.000 0.746 518 E HN 0.332 nan 8.360 nan 0.000 0.450 519 P HA -0.140 nan 4.420 nan 0.000 0.218 519 P C 1.310 178.631 177.300 0.035 0.000 1.149 519 P CA 0.750 63.882 63.100 0.053 0.000 0.817 519 P CB 0.113 31.827 31.700 0.023 0.000 0.785 520 L N -1.658 119.580 121.223 0.026 0.000 2.023 520 L HA -0.095 4.243 4.340 -0.003 0.000 0.205 520 L C 2.092 178.840 176.870 -0.202 0.000 1.073 520 L CA 1.900 56.660 54.840 -0.134 0.000 0.745 520 L CB -1.450 40.466 42.059 -0.238 0.000 0.900 520 L HN -0.079 nan 8.230 nan 0.000 0.435 521 Y N -0.138 120.197 120.300 0.060 0.000 2.509 521 Y HA -0.058 4.490 4.550 -0.004 0.000 0.293 521 Y C 2.388 178.381 175.900 0.155 0.000 1.133 521 Y CA 0.640 58.785 58.100 0.075 0.000 1.283 521 Y CB -0.179 38.400 38.460 0.199 0.000 1.001 521 Y HN 0.253 nan 8.280 nan 0.000 0.555 522 E N 0.416 120.829 120.200 0.355 0.000 2.267 522 E HA -0.230 4.118 4.350 -0.003 0.000 0.197 522 E C 1.414 178.067 176.600 0.089 0.000 0.998 522 E CA 1.161 57.727 56.400 0.277 0.000 0.830 522 E CB -0.149 29.662 29.700 0.185 0.000 0.751 522 E HN 0.689 nan 8.360 nan 0.000 0.491 523 Q N -0.377 119.422 119.800 -0.001 0.000 2.425 523 Q HA 0.038 4.376 4.340 -0.003 0.000 0.204 523 Q C 1.779 177.703 176.000 -0.127 0.000 0.933 523 Q CA 0.272 56.029 55.803 -0.076 0.000 0.939 523 Q CB 0.739 29.402 28.738 -0.125 0.000 1.044 523 Q HN 0.071 nan 8.270 nan 0.000 0.513 524 V N -0.661 119.178 119.914 -0.125 0.000 2.840 524 V HA 0.027 4.145 4.120 -0.003 0.000 0.234 524 V C 0.849 176.868 176.094 -0.125 0.000 1.159 524 V CA 0.674 62.875 62.300 -0.165 0.000 1.194 524 V CB 0.868 32.568 31.823 -0.204 0.000 0.971 524 V HN 0.104 nan 8.190 nan 0.000 0.494 525 T N 1.278 115.729 114.554 -0.171 0.000 2.884 525 T HA 0.557 4.905 4.350 -0.003 0.000 0.298 525 T C 0.229 174.805 174.700 -0.207 0.000 0.998 525 T CA 0.885 62.794 62.100 -0.318 0.000 1.124 525 T CB 0.732 69.070 68.868 -0.882 0.000 0.931 525 T HN 0.942 nan 8.240 nan 0.000 0.531 526 G N 2.242 110.956 108.800 -0.144 0.000 2.371 526 G HA2 -0.002 3.956 3.960 -0.003 0.000 0.663 526 G HA3 -0.002 3.956 3.960 -0.003 0.000 0.663 526 G C -1.370 173.507 174.900 -0.038 0.000 1.311 526 G CA -1.177 43.887 45.100 -0.060 0.000 0.985 526 G HN 0.691 nan 8.290 nan 0.000 0.566 527 K N -0.132 120.261 120.400 -0.011 0.000 2.185 527 K HA 0.476 4.794 4.320 -0.003 0.000 0.271 527 K C 1.461 178.058 176.600 -0.004 0.000 1.013 527 K CA -0.414 55.873 56.287 -0.001 0.000 0.943 527 K CB 2.038 34.544 32.500 0.011 0.000 0.998 527 K HN 0.295 nan 8.250 nan 0.000 0.468 528 V N 2.033 121.949 119.914 0.003 0.000 2.490 528 V HA -0.264 3.853 4.120 -0.003 0.000 0.250 528 V C 2.121 178.218 176.094 0.006 0.000 1.061 528 V CA 2.333 64.635 62.300 0.005 0.000 1.064 528 V CB -0.741 31.094 31.823 0.019 0.000 0.670 528 V HN 0.970 nan 8.190 nan 0.000 0.461 529 A N -0.234 122.592 122.820 0.010 0.000 2.019 529 A HA -0.195 4.122 4.320 -0.003 0.000 0.219 529 A C 1.700 179.288 177.584 0.007 0.000 1.164 529 A CA 1.770 53.813 52.037 0.011 0.000 0.644 529 A CB -0.381 18.627 19.000 0.014 0.000 0.805 529 A HN 0.544 nan 8.150 nan 0.000 0.449 530 D N -1.237 119.166 120.400 0.006 0.000 2.325 530 D HA 0.310 4.948 4.640 -0.003 0.000 0.225 530 D C 1.227 177.525 176.300 -0.003 0.000 1.096 530 D CA 0.921 54.923 54.000 0.005 0.000 0.844 530 D CB 0.023 40.830 40.800 0.010 0.000 0.925 530 D HN 0.547 nan 8.370 nan 0.000 0.513 531 G N 0.857 109.652 108.800 -0.008 0.000 2.136 531 G HA2 -0.268 3.690 3.960 -0.003 0.000 0.242 531 G HA3 -0.268 3.690 3.960 -0.003 0.000 0.242 531 G C 0.550 175.428 174.900 -0.037 0.000 0.989 531 G CA 0.061 45.150 45.100 -0.019 0.000 0.682 531 G HN 0.133 nan 8.290 nan 0.000 0.522 532 K N -0.544 119.834 120.400 -0.036 0.000 2.399 532 K HA 0.722 5.040 4.320 -0.003 0.000 0.247 532 K C 1.550 178.106 176.600 -0.072 0.000 1.036 532 K CA -0.899 55.351 56.287 -0.061 0.000 0.977 532 K CB 0.158 32.627 32.500 -0.052 0.000 1.272 532 K HN 0.108 nan 8.250 nan 0.000 0.501 533 L N 0.297 121.459 121.223 -0.101 0.000 2.664 533 L HA 0.170 4.508 4.340 -0.003 0.000 0.233 533 L C 0.396 177.245 176.870 -0.035 0.000 1.113 533 L CA 0.052 54.838 54.840 -0.091 0.000 0.896 533 L CB -0.172 41.745 42.059 -0.237 0.000 1.163 533 L HN 0.746 nan 8.230 nan 0.000 0.497 534 N N 1.860 120.522 118.700 -0.064 0.000 2.738 534 N HA -0.168 4.570 4.740 -0.003 0.000 0.249 534 N C -0.650 174.750 175.510 -0.184 0.000 1.047 534 N CA 0.037 53.039 53.050 -0.079 0.000 0.707 534 N CB -0.055 38.416 38.487 -0.027 0.000 0.937 534 N HN 0.204 nan 8.380 nan 0.000 0.545 535 R N 0.544 120.943 120.500 -0.169 0.000 2.480 535 R HA 0.456 4.794 4.340 -0.003 0.000 0.306 535 R C -2.542 173.696 176.300 -0.105 0.000 0.958 535 R CA -1.628 54.326 56.100 -0.244 0.000 0.861 535 R CB 1.453 31.745 30.300 -0.014 0.000 1.171 535 R HN 0.117 nan 8.270 nan 0.000 0.445 536 P HA 0.114 nan 4.420 nan 0.000 0.271 536 P C -0.292 176.975 177.300 -0.056 0.000 1.218 536 P CA -0.444 62.594 63.100 -0.103 0.000 0.780 536 P CB 0.747 32.432 31.700 -0.025 0.000 0.901 537 C N 4.214 123.409 119.300 -0.175 0.000 2.441 537 C HA 0.547 5.005 4.460 -0.003 0.000 0.318 537 C C -0.053 174.885 174.990 -0.085 0.000 1.222 537 C CA -0.672 58.239 59.018 -0.178 0.000 1.474 537 C CB 0.360 27.857 27.740 -0.405 0.000 2.125 537 C HN 0.629 nan 8.230 nan 0.000 0.479 538 R N 5.371 125.821 120.500 -0.083 0.000 2.265 538 R HA 0.622 4.960 4.340 -0.003 0.000 0.319 538 R C -0.836 175.391 176.300 -0.121 0.000 1.006 538 R CA -0.433 55.620 56.100 -0.078 0.000 0.880 538 R CB 0.589 30.875 30.300 -0.023 0.000 1.077 538 R HN 0.816 nan 8.270 nan 0.000 0.454 539 I N 5.014 125.425 120.570 -0.265 0.000 2.325 539 I HA 0.084 4.252 4.170 -0.003 0.000 0.291 539 I C -0.374 175.675 176.117 -0.115 0.000 1.019 539 I CA -0.684 60.464 61.300 -0.253 0.000 1.302 539 I CB 0.758 38.407 38.000 -0.585 0.000 1.401 539 I HN 0.581 nan 8.210 nan 0.000 0.485 540 Y N 6.904 127.172 120.300 -0.054 0.000 2.480 540 Y HA 0.445 4.993 4.550 -0.004 0.000 0.341 540 Y C 0.103 176.059 175.900 0.094 0.000 1.031 540 Y CA -0.595 57.514 58.100 0.015 0.000 1.295 540 Y CB 0.667 39.157 38.460 0.051 0.000 1.162 540 Y HN 0.603 nan 8.280 nan 0.000 0.523 541 A N 9.225 131.871 122.820 -0.291 0.000 2.431 541 A HA 0.517 4.835 4.320 -0.003 0.000 0.318 541 A C -2.879 174.644 177.584 -0.101 0.000 1.330 541 A CA -1.922 50.081 52.037 -0.057 0.000 0.804 541 A CB 0.134 19.168 19.000 0.057 0.000 1.135 541 A HN 0.591 nan 8.150 nan 0.000 0.483 542 P HA 0.244 nan 4.420 nan 0.000 0.267 542 P C -0.531 176.823 177.300 0.089 0.000 1.205 542 P CA 0.222 63.342 63.100 0.034 0.000 0.765 542 P CB 1.070 32.857 31.700 0.144 0.000 0.828 543 V N 3.584 123.545 119.914 0.079 0.000 2.487 543 V HA 0.909 5.027 4.120 -0.003 0.000 0.298 543 V C 0.547 176.668 176.094 0.045 0.000 1.028 543 V CA -0.041 62.294 62.300 0.058 0.000 0.860 543 V CB 1.352 33.192 31.823 0.027 0.000 0.991 543 V HN 0.903 nan 8.190 nan 0.000 0.427 544 G N 2.284 111.107 108.800 0.038 0.000 2.321 544 G HA2 0.418 4.375 3.960 -0.003 0.000 0.298 544 G HA3 0.418 4.375 3.960 -0.003 0.000 0.298 544 G C -0.437 174.487 174.900 0.040 0.000 1.385 544 G CA -0.172 44.941 45.100 0.022 0.000 0.856 544 G HN 0.954 nan 8.290 nan 0.000 0.584 545 T N -1.663 112.901 114.554 0.016 0.000 2.908 545 T HA 0.219 4.567 4.350 -0.003 0.000 0.301 545 T C 1.640 176.352 174.700 0.020 0.000 1.019 545 T CA 1.209 63.325 62.100 0.027 0.000 1.152 545 T CB 0.534 69.376 68.868 -0.042 0.000 0.966 545 T HN 1.367 nan 8.240 nan 0.000 0.540 546 H N 1.286 120.365 119.070 0.014 0.000 2.460 546 H HA -0.108 4.446 4.556 -0.004 0.000 0.297 546 H C 1.663 177.004 175.328 0.023 0.000 1.103 546 H CA 1.662 57.724 56.048 0.024 0.000 1.292 546 H CB -0.304 29.470 29.762 0.021 0.000 1.376 546 H HN 0.721 nan 8.280 nan 0.000 0.531 547 E N 0.815 120.714 120.200 -0.501 0.000 2.058 547 E HA -0.126 4.222 4.350 -0.003 0.000 0.194 547 E C 2.069 178.602 176.600 -0.111 0.000 0.997 547 E CA 1.986 58.196 56.400 -0.315 0.000 0.801 547 E CB -0.390 29.132 29.700 -0.298 0.000 0.746 547 E HN 0.566 nan 8.360 nan 0.000 0.450 548 T N 0.400 114.911 114.554 -0.071 0.000 3.118 548 T HA -0.093 4.255 4.350 -0.003 0.000 0.269 548 T C 1.455 176.172 174.700 0.028 0.000 1.166 548 T CA 0.996 63.092 62.100 -0.008 0.000 1.073 548 T CB -0.721 68.152 68.868 0.009 0.000 0.884 548 T HN 0.224 nan 8.240 nan 0.000 0.550 549 L N 0.361 121.599 121.223 0.025 0.000 2.713 549 L HA 0.707 5.045 4.340 -0.003 0.000 0.245 549 L C 2.567 179.461 176.870 0.041 0.000 1.169 549 L CA 0.882 55.752 54.840 0.051 0.000 0.962 549 L CB -2.228 39.872 42.059 0.068 0.000 1.161 549 L HN 0.602 nan 8.230 nan 0.000 0.427 550 L N -2.492 118.750 121.223 0.032 0.000 2.395 550 L HA 0.516 4.854 4.340 -0.003 0.000 0.218 550 L C 2.714 179.612 176.870 0.046 0.000 1.130 550 L CA 1.935 56.795 54.840 0.033 0.000 0.826 550 L CB -1.371 40.704 42.059 0.026 0.000 0.941 550 L HN 0.769 nan 8.230 nan 0.000 0.451 551 A N -1.508 121.348 122.820 0.060 0.000 1.874 551 A HA 0.079 4.397 4.320 -0.003 0.000 0.214 551 A C 2.502 180.125 177.584 0.064 0.000 1.189 551 A CA 1.920 54.001 52.037 0.073 0.000 0.615 551 A CB -1.195 17.864 19.000 0.097 0.000 0.830 551 A HN 1.387 nan 8.150 nan 0.000 0.443 552 Y N -0.827 119.513 120.300 0.067 0.000 2.193 552 Y HA 0.041 4.589 4.550 -0.003 0.000 0.285 552 Y C 3.040 178.959 175.900 0.033 0.000 1.166 552 Y CA 2.889 61.022 58.100 0.055 0.000 1.181 552 Y CB -1.429 37.066 38.460 0.060 0.000 0.976 552 Y HN 0.574 nan 8.280 nan 0.000 0.520 553 L N 0.739 121.982 121.223 0.033 0.000 1.948 553 L HA 0.105 4.443 4.340 -0.003 0.000 0.212 553 L C 3.007 179.892 176.870 0.025 0.000 1.074 553 L CA 2.864 57.719 54.840 0.025 0.000 0.753 553 L CB -1.644 40.431 42.059 0.026 0.000 0.888 553 L HN 1.078 nan 8.230 nan 0.000 0.432 554 V N -0.183 119.751 119.914 0.034 0.000 3.330 554 V HA 0.350 4.468 4.120 -0.003 0.000 0.273 554 V C 1.615 177.729 176.094 0.034 0.000 1.179 554 V CA 2.605 64.928 62.300 0.039 0.000 1.174 554 V CB -1.854 30.000 31.823 0.050 0.000 0.794 554 V HN 1.139 nan 8.190 nan 0.000 0.527 562 A N 1.500 124.314 122.820 -0.009 0.000 1.908 562 A HA -0.042 4.276 4.320 -0.003 0.000 0.218 562 A C 1.879 179.432 177.584 -0.052 0.000 1.181 562 A CA 2.294 54.288 52.037 -0.071 0.000 0.627 562 A CB -0.539 18.482 19.000 0.034 0.000 0.818 562 A HN 0.349 nan 8.150 nan 0.000 0.445 563 N N -0.366 118.324 118.700 -0.017 0.000 2.515 563 N HA -0.039 4.699 4.740 -0.003 0.000 0.185 563 N C 0.844 176.332 175.510 -0.037 0.000 1.109 563 N CA 1.445 54.477 53.050 -0.031 0.000 0.903 563 N CB -0.120 38.341 38.487 -0.043 0.000 0.969 563 N HN 0.682 nan 8.380 nan 0.000 0.450 564 T N -4.337 110.195 114.554 -0.038 0.000 3.252 564 T HA 0.218 4.565 4.350 -0.003 0.000 0.286 564 T C 1.453 176.135 174.700 -0.030 0.000 1.013 564 T CA -0.318 61.759 62.100 -0.039 0.000 0.914 564 T CB 0.342 69.180 68.868 -0.050 0.000 1.131 564 T HN -0.094 nan 8.240 nan 0.000 0.529 565 S N 1.031 116.715 115.700 -0.027 0.000 2.369 565 S HA -0.179 4.289 4.470 -0.003 0.000 0.225 565 S C 1.451 176.047 174.600 -0.006 0.000 1.043 565 S CA 1.480 59.659 58.200 -0.035 0.000 1.074 565 S CB -0.579 62.592 63.200 -0.049 0.000 0.962 565 S HN 0.562 nan 8.310 nan 0.000 0.433 566 F N 2.526 122.428 119.950 -0.081 0.000 2.113 566 F HA -0.045 4.480 4.527 -0.003 0.000 0.297 566 F C 2.235 177.992 175.800 -0.073 0.000 1.103 566 F CA 1.719 59.674 58.000 -0.074 0.000 1.248 566 F CB -0.535 38.428 39.000 -0.062 0.000 0.999 566 F HN 0.195 nan 8.300 nan 0.000 0.475 567 V N -1.168 118.779 119.914 0.055 0.000 2.407 567 V HA -0.293 3.825 4.120 -0.003 0.000 0.248 567 V C 1.664 177.672 176.094 -0.142 0.000 1.055 567 V CA 2.466 64.747 62.300 -0.032 0.000 1.049 567 V CB -1.462 30.353 31.823 -0.013 0.000 0.662 567 V HN 0.417 nan 8.190 nan 0.000 0.455 568 N N 0.302 118.923 118.700 -0.133 0.000 2.300 568 N HA -0.001 4.737 4.740 -0.003 0.000 0.179 568 N C 2.033 177.434 175.510 -0.182 0.000 1.016 568 N CA 0.913 53.883 53.050 -0.133 0.000 0.876 568 N CB -0.209 38.220 38.487 -0.096 0.000 0.979 568 N HN 0.461 nan 8.380 nan 0.000 0.432 569 R N 0.570 120.920 120.500 -0.250 0.000 2.148 569 R HA 0.037 4.375 4.340 -0.003 0.000 0.227 569 R C 1.894 177.983 176.300 -0.352 0.000 1.103 569 R CA 0.692 56.620 56.100 -0.286 0.000 0.983 569 R CB -0.126 29.988 30.300 -0.309 0.000 0.874 569 R HN 0.306 nan 8.270 nan 0.000 0.451 570 I N 0.165 120.458 120.570 -0.461 0.000 3.059 570 I HA -0.045 4.123 4.170 -0.003 0.000 0.270 570 I C 1.768 177.745 176.117 -0.234 0.000 1.238 570 I CA 0.286 61.345 61.300 -0.402 0.000 1.478 570 I CB 0.135 37.848 38.000 -0.478 0.000 1.097 570 I HN 0.104 nan 8.210 nan 0.000 0.455 571 A N -0.500 122.205 122.820 -0.192 0.000 2.072 571 A HA -0.105 4.213 4.320 -0.003 0.000 0.216 571 A C 0.984 178.498 177.584 -0.117 0.000 1.156 571 A CA 0.447 52.405 52.037 -0.131 0.000 0.701 571 A CB -0.303 18.633 19.000 -0.108 0.000 0.816 571 A HN 0.419 nan 8.150 nan 0.000 0.458 572 D N 0.398 120.718 120.400 -0.132 0.000 2.435 572 D HA 0.209 4.847 4.640 -0.003 0.000 0.230 572 D C 0.741 176.978 176.300 -0.105 0.000 1.215 572 D CA 0.293 54.229 54.000 -0.108 0.000 0.947 572 D CB 0.329 41.064 40.800 -0.108 0.000 1.048 572 D HN 0.120 nan 8.370 nan 0.000 0.512 573 T N 0.801 115.302 114.554 -0.087 0.000 3.155 573 T HA -0.133 4.215 4.350 -0.003 0.000 0.264 573 T C 1.726 176.386 174.700 -0.066 0.000 1.160 573 T CA 0.859 62.911 62.100 -0.079 0.000 1.075 573 T CB -0.013 68.816 68.868 -0.065 0.000 0.921 573 T HN 0.340 nan 8.240 nan 0.000 0.533 574 S N 0.071 115.733 115.700 -0.063 0.000 2.527 574 S HA 0.159 4.627 4.470 -0.003 0.000 0.222 574 S C 0.498 175.065 174.600 -0.055 0.000 0.985 574 S CA -0.354 57.816 58.200 -0.051 0.000 0.921 574 S CB -0.221 62.951 63.200 -0.046 0.000 0.772 574 S HN 0.311 nan 8.310 nan 0.000 0.529 575 L N 3.192 124.371 121.223 -0.074 0.000 2.264 575 L HA 0.523 4.861 4.340 -0.003 0.000 0.289 575 L C -2.477 174.348 176.870 -0.075 0.000 1.044 575 L CA -2.155 52.638 54.840 -0.078 0.000 0.807 575 L CB 0.971 42.965 42.059 -0.108 0.000 1.192 575 L HN -0.016 nan 8.230 nan 0.000 0.425 576 P HA 0.044 nan 4.420 nan 0.000 0.266 576 P C 0.874 178.153 177.300 -0.036 0.000 1.195 576 P CA -0.018 63.069 63.100 -0.022 0.000 0.768 576 P CB 0.625 32.331 31.700 0.010 0.000 0.838 577 L N 1.351 122.547 121.223 -0.046 0.000 2.131 577 L HA -0.178 4.160 4.340 -0.003 0.000 0.210 577 L C 1.468 178.359 176.870 0.035 0.000 1.092 577 L CA 1.600 56.372 54.840 -0.114 0.000 0.759 577 L CB -0.512 41.308 42.059 -0.398 0.000 0.903 577 L HN 0.358 nan 8.230 nan 0.000 0.435 578 D N 0.146 120.649 120.400 0.172 0.000 2.219 578 D HA -0.151 4.487 4.640 -0.003 0.000 0.205 578 D C 2.333 178.719 176.300 0.145 0.000 0.970 578 D CA 1.319 55.467 54.000 0.248 0.000 0.851 578 D CB 0.191 41.137 40.800 0.244 0.000 0.943 578 D HN 0.426 nan 8.370 nan 0.000 0.488 579 E N 0.129 120.368 120.200 0.065 0.000 2.230 579 E HA 0.029 4.377 4.350 -0.003 0.000 0.192 579 E C 1.820 178.423 176.600 0.004 0.000 0.987 579 E CA 0.338 56.752 56.400 0.022 0.000 0.841 579 E CB -0.684 29.012 29.700 -0.007 0.000 0.783 579 E HN 0.198 nan 8.360 nan 0.000 0.481 580 L N 0.507 121.726 121.223 -0.005 0.000 2.156 580 L HA 0.053 4.391 4.340 -0.003 0.000 0.208 580 L C 2.114 179.051 176.870 0.111 0.000 1.095 580 L CA 1.839 56.669 54.840 -0.016 0.000 0.770 580 L CB 0.666 42.651 42.059 -0.123 0.000 0.914 580 L HN 0.375 nan 8.230 nan 0.000 0.439 581 V N -2.725 117.251 119.914 0.104 0.000 3.043 581 V HA 0.594 4.712 4.120 -0.003 0.000 0.357 581 V C 0.823 176.966 176.094 0.082 0.000 1.372 581 V CA -0.302 62.083 62.300 0.141 0.000 1.214 581 V CB -1.106 30.791 31.823 0.123 0.000 1.224 581 V HN 0.245 nan 8.190 nan 0.000 0.507 582 A N 0.901 123.722 122.820 0.000 0.000 2.462 582 A HA 0.341 4.658 4.320 -0.003 0.000 0.243 582 A C 0.217 177.649 177.584 -0.252 0.000 1.076 582 A CA 0.207 52.223 52.037 -0.035 0.000 0.773 582 A CB 0.014 18.999 19.000 -0.026 0.000 1.010 582 A HN 0.680 nan 8.150 nan 0.000 0.493 583 D N 2.778 123.097 120.400 -0.135 0.000 2.412 583 D HA 0.211 4.849 4.640 -0.003 0.000 0.257 583 D C -1.507 174.714 176.300 -0.131 0.000 1.217 583 D CA -0.985 52.928 54.000 -0.144 0.000 0.897 583 D CB 0.786 41.611 40.800 0.041 0.000 1.132 583 D HN 0.175 nan 8.370 nan 0.000 0.493 584 P HA -0.212 nan 4.420 nan 0.000 0.214 584 P C 1.508 178.801 177.300 -0.012 0.000 1.163 584 P CA 0.661 63.717 63.100 -0.074 0.000 0.889 584 P CB 0.149 31.827 31.700 -0.037 0.000 0.790 585 V N -0.386 119.535 119.914 0.012 0.000 2.252 585 V HA -0.299 3.818 4.120 -0.003 0.000 0.249 585 V C 2.345 178.450 176.094 0.018 0.000 1.056 585 V CA 2.778 65.093 62.300 0.025 0.000 1.022 585 V CB -1.921 29.920 31.823 0.030 0.000 0.641 585 V HN 0.211 nan 8.190 nan 0.000 0.445 586 T N 0.434 114.993 114.554 0.008 0.000 2.665 586 T HA -0.230 4.118 4.350 -0.003 0.000 0.268 586 T C 2.044 176.743 174.700 -0.001 0.000 1.035 586 T CA 1.784 63.886 62.100 0.003 0.000 1.151 586 T CB -0.538 68.328 68.868 -0.003 0.000 0.862 586 T HN 0.600 nan 8.240 nan 0.000 0.438 587 A N 0.866 123.679 122.820 -0.012 0.000 1.933 587 A HA -0.056 4.262 4.320 -0.003 0.000 0.218 587 A C 2.602 180.189 177.584 0.005 0.000 1.175 587 A CA 1.391 53.418 52.037 -0.018 0.000 0.628 587 A CB -0.998 17.976 19.000 -0.044 0.000 0.814 587 A HN 0.370 nan 8.150 nan 0.000 0.444 588 V N -0.002 119.933 119.914 0.035 0.000 2.358 588 V HA -0.262 3.856 4.120 -0.003 0.000 0.246 588 V C 2.380 178.514 176.094 0.067 0.000 1.047 588 V CA 2.266 64.622 62.300 0.093 0.000 1.035 588 V CB -0.822 31.090 31.823 0.149 0.000 0.658 588 V HN 0.647 nan 8.190 nan 0.000 0.452 589 E N 0.396 120.619 120.200 0.039 0.000 2.077 589 E HA -0.223 4.125 4.350 -0.003 0.000 0.193 589 E C 2.508 179.120 176.600 0.020 0.000 0.989 589 E CA 1.722 58.138 56.400 0.026 0.000 0.800 589 E CB -0.282 29.427 29.700 0.016 0.000 0.746 589 E HN 0.688 nan 8.360 nan 0.000 0.452 590 K N 1.265 121.672 120.400 0.012 0.000 2.057 590 K HA -0.117 4.201 4.320 -0.003 0.000 0.207 590 K C 1.935 178.540 176.600 0.007 0.000 1.049 590 K CA 1.345 57.635 56.287 0.005 0.000 0.931 590 K CB -1.153 31.344 32.500 -0.005 0.000 0.714 590 K HN 0.060 nan 8.250 nan 0.000 0.440 591 L N -0.049 121.182 121.223 0.014 0.000 1.989 591 L HA -0.184 4.154 4.340 -0.003 0.000 0.211 591 L C 3.154 180.043 176.870 0.032 0.000 1.071 591 L CA 1.368 56.218 54.840 0.018 0.000 0.749 591 L CB -0.549 41.530 42.059 0.032 0.000 0.890 591 L HN 0.502 nan 8.230 nan 0.000 0.431 592 A N -0.763 122.084 122.820 0.046 0.000 1.917 592 A HA -0.326 3.992 4.320 -0.003 0.000 0.219 592 A C 2.151 179.750 177.584 0.026 0.000 1.182 592 A CA 2.053 54.114 52.037 0.041 0.000 0.633 592 A CB -0.572 18.451 19.000 0.038 0.000 0.819 592 A HN 0.410 nan 8.150 nan 0.000 0.448 593 Q N -0.458 119.353 119.800 0.019 0.000 2.061 593 Q HA -0.210 4.128 4.340 -0.003 0.000 0.204 593 Q C 2.227 178.233 176.000 0.010 0.000 0.984 593 Q CA 2.304 58.114 55.803 0.012 0.000 0.846 593 Q CB -0.285 28.457 28.738 0.007 0.000 0.902 593 Q HN 0.818 nan 8.270 nan 0.000 0.421 594 Q N -0.644 119.160 119.800 0.008 0.000 2.172 594 Q HA -0.096 4.242 4.340 -0.003 0.000 0.200 594 Q C 1.317 177.322 176.000 0.008 0.000 0.964 594 Q CA 1.260 57.066 55.803 0.004 0.000 0.855 594 Q CB 0.183 28.919 28.738 -0.003 0.000 0.918 594 Q HN 0.445 nan 8.270 nan 0.000 0.444 595 E N -1.112 119.097 120.200 0.015 0.000 2.476 595 E HA 0.123 4.471 4.350 -0.003 0.000 0.199 595 E C 0.768 177.383 176.600 0.024 0.000 1.021 595 E CA 0.332 56.744 56.400 0.020 0.000 0.907 595 E CB 0.902 30.619 29.700 0.029 0.000 0.974 595 E HN 0.444 nan 8.360 nan 0.000 0.489 596 G N 1.926 110.739 108.800 0.022 0.000 2.176 596 G HA2 -0.326 3.632 3.960 -0.003 0.000 0.253 596 G HA3 -0.326 3.632 3.960 -0.003 0.000 0.253 596 G C 0.202 175.116 174.900 0.024 0.000 0.979 596 G CA 0.551 45.663 45.100 0.020 0.000 0.641 596 G HN 0.305 nan 8.290 nan 0.000 0.530 597 Q N -0.075 119.744 119.800 0.031 0.000 2.386 597 Q HA 0.505 4.843 4.340 -0.003 0.000 0.274 597 Q C -0.686 175.339 176.000 0.041 0.000 1.011 597 Q CA -0.304 55.518 55.803 0.032 0.000 0.867 597 Q CB 1.049 29.807 28.738 0.033 0.000 1.409 597 Q HN 0.184 nan 8.270 nan 0.000 0.395 598 T N 1.387 115.959 114.554 0.030 0.000 2.901 598 T HA 0.420 4.768 4.350 -0.003 0.000 0.301 598 T C 0.855 175.560 174.700 0.009 0.000 1.012 598 T CA 0.913 63.030 62.100 0.028 0.000 1.135 598 T CB 0.733 69.605 68.868 0.007 0.000 0.936 598 T HN 1.011 nan 8.240 nan 0.000 0.539 599 G N 2.552 111.360 108.800 0.013 0.000 2.221 599 G HA2 -0.220 3.738 3.960 -0.003 0.000 0.265 599 G HA3 -0.220 3.738 3.960 -0.003 0.000 0.265 599 G C 0.100 175.007 174.900 0.011 0.000 1.041 599 G CA -0.351 44.638 45.100 -0.185 0.000 0.807 599 G HN 0.697 nan 8.290 nan 0.000 0.502 600 L N 0.319 121.647 121.223 0.175 0.000 2.461 600 L HA 0.263 4.601 4.340 -0.003 0.000 0.272 600 L C -1.294 175.766 176.870 0.316 0.000 1.197 600 L CA -1.726 53.227 54.840 0.188 0.000 0.836 600 L CB 0.391 42.532 42.059 0.136 0.000 1.105 600 L HN -0.019 nan 8.230 nan 0.000 0.477 601 P HA -0.044 nan 4.420 nan 0.000 0.270 601 P C -0.374 177.082 177.300 0.260 0.000 1.223 601 P CA -0.204 63.085 63.100 0.316 0.000 0.785 601 P CB 0.245 32.098 31.700 0.255 0.000 0.923 602 H N 4.439 123.606 119.070 0.163 0.000 3.140 602 H HA -0.052 4.502 4.556 -0.004 0.000 0.316 602 H C -1.158 174.222 175.328 0.088 0.000 0.986 602 H CA -0.709 55.394 56.048 0.092 0.000 1.397 602 H CB 0.289 30.107 29.762 0.094 0.000 1.377 602 H HN 0.285 nan 8.280 nan 0.000 0.585 603 P HA -0.099 nan 4.420 nan 0.000 0.222 603 P C 0.540 177.991 177.300 0.252 0.000 1.147 603 P CA 1.322 64.521 63.100 0.165 0.000 0.790 603 P CB 0.343 32.075 31.700 0.053 0.000 0.780 604 K N -0.626 120.059 120.400 0.474 0.000 2.374 604 K HA 0.216 4.534 4.320 -0.003 0.000 0.196 604 K C 0.704 177.359 176.600 0.093 0.000 1.023 604 K CA 0.183 56.600 56.287 0.216 0.000 1.103 604 K CB 0.354 32.946 32.500 0.153 0.000 0.848 604 K HN 0.238 nan 8.250 nan 0.000 0.528 605 I N 3.552 124.200 120.570 0.129 0.000 2.555 605 I HA 0.200 4.368 4.170 -0.003 0.000 0.275 605 I C -2.367 173.843 176.117 0.155 0.000 1.082 605 I CA -2.090 59.250 61.300 0.067 0.000 1.167 605 I CB 1.085 39.060 38.000 -0.042 0.000 1.312 605 I HN -0.161 nan 8.210 nan 0.000 0.493 606 P HA 0.233 nan 4.420 nan 0.000 0.274 606 P C -0.084 177.358 177.300 0.236 0.000 1.246 606 P CA -0.417 62.782 63.100 0.166 0.000 0.795 606 P CB 1.140 32.903 31.700 0.105 0.000 1.006 607 L N 1.952 123.270 121.223 0.159 0.000 2.499 607 L HA -0.015 4.323 4.340 -0.003 0.000 0.281 607 L C -0.969 175.868 176.870 -0.055 0.000 1.234 607 L CA -1.110 53.750 54.840 0.033 0.000 0.839 607 L CB -0.583 41.461 42.059 -0.025 0.000 1.104 607 L HN 0.304 nan 8.230 nan 0.000 0.500 608 P HA -0.165 nan 4.420 nan 0.000 0.217 608 P C 0.643 177.885 177.300 -0.096 0.000 1.148 608 P CA 1.509 64.497 63.100 -0.187 0.000 0.834 608 P CB 0.113 31.628 31.700 -0.309 0.000 0.783 609 R N -0.793 119.652 120.500 -0.092 0.000 2.449 609 R HA 0.143 4.481 4.340 -0.003 0.000 0.262 609 R C -0.144 176.139 176.300 -0.028 0.000 1.006 609 R CA 0.058 56.124 56.100 -0.058 0.000 1.104 609 R CB -0.140 30.122 30.300 -0.064 0.000 1.206 609 R HN 0.275 nan 8.270 nan 0.000 0.538 610 D N 0.000 120.393 120.400 -0.012 0.000 6.856 610 D HA 0.000 4.638 4.640 -0.003 0.000 0.175 610 D CA 0.000 54.005 54.000 0.008 0.000 0.868 610 D CB 0.000 40.815 40.800 0.024 0.000 0.688 610 D HN 0.000 nan 8.370 nan 0.000 0.683