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 1k87_1_A DATA FIRST_RESID 87 DATA SEQUENCE PQSVSRAAIT AAYRRPETEA VSMLLEQARL PQPVAEQAHK LAYQLADKLR DATA SEQUENCE NQKNASGRAG MVQGLLQEFS LSSQEGVALM CLAEALLRIP DKATRDALIR DATA SEQUENCE DKISNGNXXX XXXRSPSLFV NAATWGLLFT GXXXXXXNEA SLSRSLNRII DATA SEQUENCE GKSGEPLIRK GVDMAMRLMG EQFVTGETIA EALANARKLE EKGFRYSYDM DATA SEQUENCE LGEAALTAAD AQAYMVSYQQ AIHAIGKASN GRGIYEGPGI SIKLSALHPR DATA SEQUENCE YSRAQYDRVM EELYPRLKSL TLLARQYDIG INIDAEEADR 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 ETLLAYLVRR LLENGANTSF VNRIADTSLP LDELVADPVT DATA SEQUENCE AVEKLAQQEG QTGLPHPKIP LPRDLY 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 0.000 177.303 177.300 0.005 0.000 1.155 87 P CA 0.000 63.104 63.100 0.006 0.000 0.800 87 P CB 0.000 31.703 31.700 0.005 0.000 0.726 88 Q N 0.609 120.412 119.800 0.006 0.000 2.205 88 Q HA 0.669 5.009 4.340 0.001 0.000 0.249 88 Q C 0.221 176.223 176.000 0.002 0.000 0.948 88 Q CA -0.755 55.050 55.803 0.003 0.000 0.895 88 Q CB 1.422 30.162 28.738 0.003 0.000 1.249 88 Q HN 0.536 nan 8.270 nan 0.000 0.458 89 S N 0.461 116.161 115.700 0.001 0.000 2.563 89 S HA -0.048 4.423 4.470 0.001 0.000 0.269 89 S C 1.276 175.877 174.600 0.000 0.000 1.364 89 S CA -0.114 58.086 58.200 -0.000 0.000 1.010 89 S CB 0.422 63.621 63.200 -0.002 0.000 0.877 89 S HN 0.542 nan 8.310 nan 0.000 0.549 90 V N 2.536 122.450 119.914 0.000 0.000 2.252 90 V HA -0.234 3.886 4.120 0.001 0.000 0.249 90 V C 3.034 179.128 176.094 -0.000 0.000 1.056 90 V CA 2.573 64.873 62.300 0.001 0.000 1.022 90 V CB -1.906 29.918 31.823 0.001 0.000 0.641 90 V HN 1.095 nan 8.190 nan 0.000 0.445 91 S N 0.032 115.730 115.700 -0.003 0.000 2.382 91 S HA -0.224 4.246 4.470 0.001 0.000 0.228 91 S C 2.076 176.672 174.600 -0.008 0.000 1.027 91 S CA 1.085 59.282 58.200 -0.005 0.000 0.991 91 S CB -0.465 62.731 63.200 -0.006 0.000 0.823 91 S HN 0.418 nan 8.310 nan 0.000 0.469 92 R N 1.678 122.173 120.500 -0.008 0.000 2.092 92 R HA 0.231 4.572 4.340 0.001 0.000 0.231 92 R C 2.649 178.945 176.300 -0.006 0.000 1.119 92 R CA 1.314 57.408 56.100 -0.011 0.000 0.970 92 R CB -1.463 28.832 30.300 -0.008 0.000 0.864 92 R HN 0.599 nan 8.270 nan 0.000 0.440 93 A N 0.749 123.569 122.820 -0.000 0.000 1.898 93 A HA -0.017 4.304 4.320 0.001 0.000 0.216 93 A C 2.334 179.923 177.584 0.008 0.000 1.181 93 A CA 1.595 53.636 52.037 0.006 0.000 0.620 93 A CB -0.532 18.473 19.000 0.008 0.000 0.819 93 A HN 0.310 nan 8.150 nan 0.000 0.442 94 A N 0.075 122.897 122.820 0.004 0.000 1.940 94 A HA -0.106 4.215 4.320 0.001 0.000 0.219 94 A C 2.102 179.688 177.584 0.003 0.000 1.176 94 A CA 1.543 53.584 52.037 0.005 0.000 0.631 94 A CB -0.627 18.374 19.000 0.002 0.000 0.814 94 A HN 0.511 nan 8.150 nan 0.000 0.446 95 I N -0.716 119.848 120.570 -0.009 0.000 2.179 95 I HA -0.235 3.935 4.170 0.001 0.000 0.242 95 I C 2.605 178.709 176.117 -0.021 0.000 1.088 95 I CA 1.824 63.107 61.300 -0.028 0.000 1.357 95 I CB -0.741 37.229 38.000 -0.050 0.000 1.051 95 I HN 0.238 nan 8.210 nan 0.000 0.409 96 T N 0.760 115.313 114.554 -0.002 0.000 2.759 96 T HA -0.167 4.184 4.350 0.001 0.000 0.269 96 T C 1.944 176.697 174.700 0.088 0.000 1.042 96 T CA 1.468 63.595 62.100 0.045 0.000 1.140 96 T CB -0.283 68.613 68.868 0.047 0.000 0.864 96 T HN 0.494 nan 8.240 nan 0.000 0.455 97 A N 0.768 123.621 122.820 0.055 0.000 2.067 97 A HA 0.318 4.638 4.320 0.001 0.000 0.219 97 A C 2.266 179.890 177.584 0.065 0.000 1.158 97 A CA 1.448 53.518 52.037 0.055 0.000 0.661 97 A CB -0.482 18.537 19.000 0.033 0.000 0.801 97 A HN 0.495 nan 8.150 nan 0.000 0.452 98 A N -2.569 120.290 122.820 0.066 0.000 2.348 98 A HA 0.294 4.615 4.320 0.001 0.000 0.224 98 A C 1.479 179.139 177.584 0.127 0.000 1.227 98 A CA 0.142 52.221 52.037 0.069 0.000 0.885 98 A CB -0.629 18.392 19.000 0.035 0.000 0.933 98 A HN 0.590 nan 8.150 nan 0.000 0.506 99 Y N 0.635 120.936 120.300 0.002 0.000 2.029 99 Y HA -0.332 4.218 4.550 0.001 0.000 0.269 99 Y C 1.778 177.679 175.900 0.001 0.000 1.201 99 Y CA 1.860 59.961 58.100 0.001 0.000 1.115 99 Y CB 0.091 38.551 38.460 0.001 0.000 0.945 99 Y HN 0.268 nan 8.280 nan 0.000 0.497 100 R N 0.109 120.729 120.500 0.200 0.000 2.700 100 R HA 0.138 4.478 4.340 0.001 0.000 0.399 100 R C -0.431 175.897 176.300 0.047 0.000 1.115 100 R CA -0.398 55.747 56.100 0.075 0.000 1.058 100 R CB 0.379 30.650 30.300 -0.048 0.000 1.389 100 R HN 0.225 nan 8.270 nan 0.000 0.582 101 R N 0.988 121.525 120.500 0.062 0.000 2.638 101 R HA 0.075 4.416 4.340 0.001 0.000 0.268 101 R C -2.152 174.164 176.300 0.028 0.000 1.006 101 R CA -0.869 55.254 56.100 0.039 0.000 1.088 101 R CB -0.212 30.111 30.300 0.039 0.000 0.950 101 R HN -0.207 nan 8.270 nan 0.000 0.419 102 P HA -0.075 nan 4.420 nan 0.000 0.265 102 P C -0.189 177.120 177.300 0.015 0.000 1.187 102 P CA 0.085 63.193 63.100 0.013 0.000 0.766 102 P CB 0.687 32.392 31.700 0.009 0.000 0.820 103 E N 1.036 121.244 120.200 0.013 0.000 2.077 103 E HA -0.189 4.161 4.350 0.001 0.000 0.193 103 E C 1.608 178.215 176.600 0.011 0.000 0.989 103 E CA 1.883 58.291 56.400 0.014 0.000 0.800 103 E CB -0.182 29.526 29.700 0.012 0.000 0.746 103 E HN 0.651 nan 8.360 nan 0.000 0.452 104 T N -1.359 113.201 114.554 0.009 0.000 2.759 104 T HA -0.203 4.147 4.350 0.001 0.000 0.269 104 T C 1.801 176.506 174.700 0.009 0.000 1.042 104 T CA 1.464 63.569 62.100 0.008 0.000 1.140 104 T CB -0.261 68.611 68.868 0.007 0.000 0.864 104 T HN 0.174 nan 8.240 nan 0.000 0.455 105 E N 1.253 121.458 120.200 0.010 0.000 2.028 105 E HA -0.018 4.333 4.350 0.001 0.000 0.191 105 E C 2.590 179.197 176.600 0.011 0.000 0.988 105 E CA 0.952 57.358 56.400 0.010 0.000 0.799 105 E CB -0.389 29.318 29.700 0.012 0.000 0.755 105 E HN 0.627 nan 8.360 nan 0.000 0.447 106 A N 0.434 123.262 122.820 0.014 0.000 1.877 106 A HA -0.152 4.168 4.320 0.001 0.000 0.216 106 A C 2.406 179.997 177.584 0.012 0.000 1.186 106 A CA 1.492 53.538 52.037 0.015 0.000 0.620 106 A CB -0.737 18.274 19.000 0.018 0.000 0.822 106 A HN 0.210 nan 8.150 nan 0.000 0.443 107 V N -0.068 119.852 119.914 0.011 0.000 2.407 107 V HA -0.219 3.902 4.120 0.001 0.000 0.248 107 V C 2.763 178.862 176.094 0.009 0.000 1.055 107 V CA 2.274 64.580 62.300 0.010 0.000 1.049 107 V CB -0.831 30.998 31.823 0.010 0.000 0.662 107 V HN 0.551 nan 8.190 nan 0.000 0.455 108 S N -0.362 115.343 115.700 0.008 0.000 2.368 108 S HA -0.174 4.296 4.470 0.001 0.000 0.225 108 S C 1.938 176.542 174.600 0.007 0.000 1.030 108 S CA 1.828 60.032 58.200 0.007 0.000 0.999 108 S CB -0.314 62.890 63.200 0.007 0.000 0.844 108 S HN 0.505 nan 8.310 nan 0.000 0.459 109 M N 0.597 120.201 119.600 0.007 0.000 2.156 109 M HA 0.007 4.487 4.480 0.001 0.000 0.264 109 M C 1.938 178.242 176.300 0.007 0.000 1.067 109 M CA 1.213 56.517 55.300 0.007 0.000 1.131 109 M CB -0.485 32.120 32.600 0.008 0.000 1.368 109 M HN 0.239 nan 8.290 nan 0.000 0.416 110 L N -0.109 121.119 121.223 0.007 0.000 2.093 110 L HA -0.184 4.156 4.340 0.001 0.000 0.208 110 L C 2.462 179.336 176.870 0.007 0.000 1.085 110 L CA 0.736 55.580 54.840 0.007 0.000 0.755 110 L CB -0.608 41.456 42.059 0.008 0.000 0.904 110 L HN 0.359 nan 8.230 nan 0.000 0.435 111 L N -0.121 121.106 121.223 0.007 0.000 2.010 111 L HA -0.301 4.040 4.340 0.001 0.000 0.219 111 L C 2.833 179.707 176.870 0.006 0.000 1.077 111 L CA 1.706 56.550 54.840 0.007 0.000 0.773 111 L CB -0.441 41.621 42.059 0.006 0.000 0.892 111 L HN 0.372 nan 8.230 nan 0.000 0.436 112 E N -0.076 120.127 120.200 0.006 0.000 2.031 112 E HA -0.238 4.113 4.350 0.001 0.000 0.193 112 E C 2.089 178.692 176.600 0.005 0.000 0.994 112 E CA 1.338 57.741 56.400 0.005 0.000 0.800 112 E CB -0.377 29.325 29.700 0.004 0.000 0.752 112 E HN 0.637 nan 8.360 nan 0.000 0.447 113 Q N 0.007 119.811 119.800 0.005 0.000 2.226 113 Q HA 0.000 4.341 4.340 0.001 0.000 0.204 113 Q C 1.862 177.866 176.000 0.006 0.000 0.975 113 Q CA 1.364 57.170 55.803 0.005 0.000 0.866 113 Q CB -0.102 28.639 28.738 0.005 0.000 0.915 113 Q HN 0.190 nan 8.270 nan 0.000 0.440 114 A N 1.189 124.013 122.820 0.007 0.000 2.178 114 A HA 0.004 4.325 4.320 0.001 0.000 0.211 114 A C 1.048 178.638 177.584 0.009 0.000 1.157 114 A CA -0.302 51.740 52.037 0.009 0.000 0.780 114 A CB -0.099 18.906 19.000 0.009 0.000 0.828 114 A HN 0.144 nan 8.150 nan 0.000 0.476 115 R N 0.318 120.823 120.500 0.008 0.000 2.449 115 R HA 0.263 4.603 4.340 0.001 0.000 0.296 115 R C -1.157 175.148 176.300 0.009 0.000 1.047 115 R CA -0.218 55.886 56.100 0.008 0.000 1.018 115 R CB -0.005 30.299 30.300 0.006 0.000 0.962 115 R HN 0.205 nan 8.270 nan 0.000 0.428 116 L N 8.113 129.342 121.223 0.011 0.000 2.319 116 L HA 0.308 4.648 4.340 0.001 0.000 0.280 116 L C -1.889 174.987 176.870 0.010 0.000 1.099 116 L CA -1.656 53.192 54.840 0.013 0.000 0.828 116 L CB 1.231 43.301 42.059 0.019 0.000 1.150 116 L HN 0.636 nan 8.230 nan 0.000 0.442 117 P HA -0.009 nan 4.420 nan 0.000 0.264 117 P C 0.325 177.629 177.300 0.007 0.000 1.193 117 P CA -0.222 62.882 63.100 0.007 0.000 0.763 117 P CB 0.554 32.258 31.700 0.006 0.000 0.810 118 Q N 5.923 125.725 119.800 0.003 0.000 2.094 118 Q HA -0.231 4.110 4.340 0.001 0.000 0.217 118 Q C -0.651 175.352 176.000 0.005 0.000 1.046 118 Q CA 2.982 58.785 55.803 0.001 0.000 0.911 118 Q CB -2.076 26.661 28.738 -0.002 0.000 1.038 118 Q HN 0.437 nan 8.270 nan 0.000 0.422 119 P HA -0.148 nan 4.420 nan 0.000 0.215 119 P C 1.600 178.909 177.300 0.014 0.000 1.157 119 P CA 2.266 65.371 63.100 0.008 0.000 0.874 119 P CB -0.486 31.218 31.700 0.006 0.000 0.790 120 V N -0.916 119.007 119.914 0.015 0.000 2.809 120 V HA -0.045 4.075 4.120 0.001 0.000 0.256 120 V C 2.308 178.419 176.094 0.029 0.000 1.080 120 V CA 1.940 64.252 62.300 0.020 0.000 1.102 120 V CB -1.488 30.345 31.823 0.017 0.000 0.705 120 V HN 0.067 nan 8.190 nan 0.000 0.475 121 A N 1.391 124.226 122.820 0.026 0.000 1.898 121 A HA -0.177 4.144 4.320 0.001 0.000 0.216 121 A C 2.117 179.735 177.584 0.055 0.000 1.181 121 A CA 1.698 53.755 52.037 0.034 0.000 0.620 121 A CB -0.518 18.492 19.000 0.018 0.000 0.819 121 A HN 0.829 nan 8.150 nan 0.000 0.442 122 E N -1.104 119.122 120.200 0.043 0.000 2.152 122 E HA -0.164 4.186 4.350 0.001 0.000 0.192 122 E C 1.852 178.506 176.600 0.091 0.000 0.983 122 E CA 0.832 57.270 56.400 0.063 0.000 0.818 122 E CB -0.281 29.436 29.700 0.028 0.000 0.758 122 E HN 0.430 nan 8.360 nan 0.000 0.467 123 Q N 0.603 120.438 119.800 0.058 0.000 2.230 123 Q HA 0.031 4.371 4.340 0.001 0.000 0.202 123 Q C 2.142 178.175 176.000 0.054 0.000 0.963 123 Q CA 1.393 57.224 55.803 0.047 0.000 0.866 123 Q CB -0.060 28.696 28.738 0.029 0.000 0.931 123 Q HN 0.415 nan 8.270 nan 0.000 0.452 124 A N -0.052 122.808 122.820 0.067 0.000 1.968 124 A HA -0.170 4.151 4.320 0.001 0.000 0.217 124 A C 1.968 179.605 177.584 0.089 0.000 1.169 124 A CA 1.332 53.408 52.037 0.064 0.000 0.638 124 A CB -0.674 18.362 19.000 0.061 0.000 0.812 124 A HN 0.460 nan 8.150 nan 0.000 0.446 125 H N 0.126 119.218 119.070 0.035 0.000 2.363 125 H HA -0.006 4.551 4.556 0.001 0.000 0.301 125 H C 1.801 177.178 175.328 0.081 0.000 1.074 125 H CA 1.745 57.827 56.048 0.057 0.000 1.354 125 H CB -0.012 29.774 29.762 0.041 0.000 1.397 125 H HN 0.452 nan 8.280 nan 0.000 0.516 126 K N 0.119 120.513 120.400 -0.010 0.000 2.026 126 K HA -0.130 4.190 4.320 0.001 0.000 0.208 126 K C 2.337 178.920 176.600 -0.028 0.000 1.048 126 K CA 1.208 57.458 56.287 -0.061 0.000 0.929 126 K CB -0.072 32.428 32.500 0.000 0.000 0.713 126 K HN 0.113 nan 8.250 nan 0.000 0.439 127 L N 1.077 122.299 121.223 -0.001 0.000 2.027 127 L HA -0.090 4.251 4.340 0.001 0.000 0.206 127 L C 2.192 179.065 176.870 0.005 0.000 1.074 127 L CA 1.825 56.671 54.840 0.009 0.000 0.745 127 L CB -0.777 41.290 42.059 0.013 0.000 0.898 127 L HN 0.130 nan 8.230 nan 0.000 0.433 128 A N -1.350 121.465 122.820 -0.008 0.000 1.908 128 A HA -0.318 4.003 4.320 0.001 0.000 0.218 128 A C 2.360 179.923 177.584 -0.035 0.000 1.181 128 A CA 2.036 54.061 52.037 -0.019 0.000 0.627 128 A CB -1.303 17.692 19.000 -0.009 0.000 0.818 128 A HN 0.657 nan 8.150 nan 0.000 0.445 129 Y N 0.416 120.585 120.300 -0.218 0.000 2.145 129 Y HA -0.265 4.285 4.550 0.001 0.000 0.286 129 Y C 2.652 178.482 175.900 -0.117 0.000 1.145 129 Y CA 2.283 60.254 58.100 -0.214 0.000 1.148 129 Y CB -0.221 38.024 38.460 -0.358 0.000 0.981 129 Y HN 0.435 nan 8.280 nan 0.000 0.507 130 Q N 0.029 119.944 119.800 0.192 0.000 2.084 130 Q HA -0.193 4.147 4.340 0.001 0.000 0.202 130 Q C 2.291 178.304 176.000 0.022 0.000 0.978 130 Q CA 1.863 57.741 55.803 0.124 0.000 0.844 130 Q CB -0.213 28.571 28.738 0.076 0.000 0.898 130 Q HN 0.527 nan 8.270 nan 0.000 0.426 131 L N 0.122 121.344 121.223 -0.002 0.000 2.017 131 L HA -0.182 4.159 4.340 0.001 0.000 0.208 131 L C 2.500 179.338 176.870 -0.053 0.000 1.073 131 L CA 1.122 55.949 54.840 -0.022 0.000 0.745 131 L CB -0.549 41.499 42.059 -0.018 0.000 0.894 131 L HN 0.218 nan 8.230 nan 0.000 0.432 132 A N -0.769 121.995 122.820 -0.093 0.000 1.969 132 A HA -0.236 4.085 4.320 0.001 0.000 0.218 132 A C 1.959 179.447 177.584 -0.159 0.000 1.169 132 A CA 1.782 53.743 52.037 -0.128 0.000 0.635 132 A CB -0.471 18.430 19.000 -0.166 0.000 0.810 132 A HN 0.401 nan 8.150 nan 0.000 0.445 133 D N -0.276 120.007 120.400 -0.195 0.000 2.097 133 D HA -0.119 4.522 4.640 0.001 0.000 0.197 133 D C 1.887 178.142 176.300 -0.077 0.000 0.984 133 D CA 1.349 55.247 54.000 -0.170 0.000 0.826 133 D CB -0.142 40.587 40.800 -0.118 0.000 0.973 133 D HN 0.379 nan 8.370 nan 0.000 0.460 134 K N -0.670 119.703 120.400 -0.045 0.000 2.211 134 K HA -0.072 4.249 4.320 0.001 0.000 0.203 134 K C 1.831 178.412 176.600 -0.032 0.000 1.050 134 K CA 0.248 56.520 56.287 -0.026 0.000 0.945 134 K CB -0.028 32.465 32.500 -0.012 0.000 0.732 134 K HN 0.072 nan 8.250 nan 0.000 0.451 135 L N 0.969 122.166 121.223 -0.043 0.000 2.049 135 L HA -0.048 4.293 4.340 0.001 0.000 0.203 135 L C 2.163 179.007 176.870 -0.044 0.000 1.074 135 L CA 1.646 56.462 54.840 -0.040 0.000 0.749 135 L CB -0.514 41.519 42.059 -0.043 0.000 0.907 135 L HN 0.019 nan 8.230 nan 0.000 0.439 136 R N -0.272 120.193 120.500 -0.058 0.000 2.081 136 R HA -0.111 4.230 4.340 0.001 0.000 0.235 136 R C 0.638 176.910 176.300 -0.047 0.000 1.131 136 R CA 1.823 57.889 56.100 -0.057 0.000 0.960 136 R CB -0.155 30.098 30.300 -0.077 0.000 0.856 136 R HN 0.531 nan 8.270 nan 0.000 0.436 137 N N 0.272 118.945 118.700 -0.045 0.000 2.453 137 N HA 0.047 4.788 4.740 0.001 0.000 0.270 137 N C 0.385 175.881 175.510 -0.024 0.000 1.195 137 N CA -0.325 52.706 53.050 -0.032 0.000 0.902 137 N CB 0.882 39.352 38.487 -0.028 0.000 1.186 137 N HN 0.205 nan 8.380 nan 0.000 0.510 138 Q N 1.189 120.974 119.800 -0.025 0.000 1.975 138 Q HA -0.066 4.274 4.340 0.001 0.000 0.205 138 Q C 0.740 176.730 176.000 -0.016 0.000 0.990 138 Q CA 1.383 57.175 55.803 -0.018 0.000 0.845 138 Q CB 0.210 28.936 28.738 -0.020 0.000 0.913 138 Q HN 0.287 nan 8.270 nan 0.000 0.420 139 K N 0.513 120.898 120.400 -0.024 0.000 2.577 139 K HA 0.087 4.408 4.320 0.001 0.000 0.210 139 K C -0.226 176.357 176.600 -0.029 0.000 1.048 139 K CA -0.117 56.153 56.287 -0.028 0.000 1.188 139 K CB 0.262 32.735 32.500 -0.044 0.000 0.910 139 K HN 0.165 nan 8.250 nan 0.000 0.483 140 N N 1.011 119.697 118.700 -0.022 0.000 2.726 140 N HA -0.203 4.537 4.740 0.001 0.000 0.253 140 N C 0.465 175.957 175.510 -0.029 0.000 1.059 140 N CA 0.619 53.657 53.050 -0.020 0.000 0.701 140 N CB -1.120 37.360 38.487 -0.011 0.000 0.899 140 N HN 0.433 nan 8.380 nan 0.000 0.548 141 A N -0.505 122.295 122.820 -0.034 0.000 1.902 141 A HA -0.095 4.225 4.320 0.001 0.000 0.217 141 A C 2.241 179.803 177.584 -0.037 0.000 1.181 141 A CA 2.077 54.091 52.037 -0.039 0.000 0.623 141 A CB -0.431 18.546 19.000 -0.039 0.000 0.818 141 A HN 0.524 nan 8.150 nan 0.000 0.443 142 S N -0.484 115.198 115.700 -0.031 0.000 2.329 142 S HA 0.027 4.498 4.470 0.001 0.000 0.215 142 S C 2.202 176.789 174.600 -0.021 0.000 1.031 142 S CA 0.959 59.144 58.200 -0.026 0.000 0.985 142 S CB -1.015 62.171 63.200 -0.023 0.000 0.917 142 S HN 0.752 nan 8.310 nan 0.000 0.441 143 G N 1.558 110.350 108.800 -0.013 0.000 2.545 143 G HA2 -0.294 3.667 3.960 0.001 0.000 0.222 143 G HA3 -0.294 3.667 3.960 0.001 0.000 0.222 143 G C 1.491 176.383 174.900 -0.014 0.000 1.126 143 G CA 1.078 46.174 45.100 -0.007 0.000 0.754 143 G HN 0.376 nan 8.290 nan 0.000 0.583 144 R N 0.059 120.545 120.500 -0.024 0.000 2.090 144 R HA 0.184 4.525 4.340 0.001 0.000 0.228 144 R C 3.055 179.322 176.300 -0.054 0.000 1.110 144 R CA 1.005 57.085 56.100 -0.034 0.000 0.973 144 R CB -0.248 30.027 30.300 -0.043 0.000 0.869 144 R HN 0.351 nan 8.270 nan 0.000 0.440 145 A N 0.169 122.956 122.820 -0.055 0.000 1.930 145 A HA -0.045 4.275 4.320 0.001 0.000 0.217 145 A C 2.260 179.814 177.584 -0.050 0.000 1.175 145 A CA 1.608 53.605 52.037 -0.067 0.000 0.627 145 A CB -0.948 18.022 19.000 -0.049 0.000 0.815 145 A HN 0.471 nan 8.150 nan 0.000 0.443 146 G N -1.133 107.649 108.800 -0.029 0.000 2.443 146 G HA2 -0.169 3.792 3.960 0.001 0.000 0.219 146 G HA3 -0.169 3.792 3.960 0.001 0.000 0.219 146 G C 1.591 176.483 174.900 -0.012 0.000 1.131 146 G CA 1.032 46.124 45.100 -0.014 0.000 0.775 146 G HN 0.432 nan 8.290 nan 0.000 0.547 147 M N -0.115 119.472 119.600 -0.021 0.000 2.098 147 M HA -0.016 4.465 4.480 0.001 0.000 0.262 147 M C 2.716 179.005 176.300 -0.018 0.000 1.072 147 M CA 0.883 56.176 55.300 -0.012 0.000 1.133 147 M CB -0.156 32.438 32.600 -0.010 0.000 1.344 147 M HN 0.120 nan 8.290 nan 0.000 0.414 148 V N 0.823 120.691 119.914 -0.078 0.000 2.282 148 V HA -0.342 3.778 4.120 0.001 0.000 0.249 148 V C 2.174 178.236 176.094 -0.053 0.000 1.057 148 V CA 1.964 64.161 62.300 -0.172 0.000 1.032 148 V CB -0.876 30.718 31.823 -0.382 0.000 0.645 148 V HN 0.560 nan 8.190 nan 0.000 0.447 149 Q N -0.159 119.627 119.800 -0.024 0.000 2.020 149 Q HA -0.133 4.208 4.340 0.001 0.000 0.202 149 Q C 2.447 178.483 176.000 0.061 0.000 0.982 149 Q CA 1.731 57.552 55.803 0.030 0.000 0.838 149 Q CB -0.701 28.047 28.738 0.017 0.000 0.899 149 Q HN 0.707 nan 8.270 nan 0.000 0.423 150 G N 1.486 110.313 108.800 0.045 0.000 2.491 150 G HA2 -0.279 3.682 3.960 0.001 0.000 0.218 150 G HA3 -0.279 3.682 3.960 0.001 0.000 0.218 150 G C 1.432 176.388 174.900 0.092 0.000 1.180 150 G CA 1.311 46.442 45.100 0.051 0.000 0.774 150 G HN 0.219 nan 8.290 nan 0.000 0.562 151 L N -0.063 121.237 121.223 0.128 0.000 2.043 151 L HA -0.096 4.245 4.340 0.001 0.000 0.212 151 L C 2.841 179.873 176.870 0.271 0.000 1.075 151 L CA 0.840 55.816 54.840 0.227 0.000 0.752 151 L CB -0.750 41.448 42.059 0.232 0.000 0.891 151 L HN 0.126 nan 8.230 nan 0.000 0.432 152 L N -0.983 120.369 121.223 0.214 0.000 2.042 152 L HA -0.247 4.094 4.340 0.001 0.000 0.210 152 L C 2.713 179.683 176.870 0.166 0.000 1.076 152 L CA 1.150 56.107 54.840 0.194 0.000 0.749 152 L CB -0.265 41.902 42.059 0.179 0.000 0.893 152 L HN 0.323 nan 8.230 nan 0.000 0.432 153 Q N 0.218 120.095 119.800 0.129 0.000 1.813 153 Q HA -0.234 4.107 4.340 0.001 0.000 0.261 153 Q C 1.866 177.918 176.000 0.086 0.000 0.975 153 Q CA 1.700 57.557 55.803 0.090 0.000 0.881 153 Q CB -0.513 28.258 28.738 0.055 0.000 0.924 153 Q HN 0.301 nan 8.270 nan 0.000 0.425 154 E N -0.428 119.789 120.200 0.029 0.000 2.504 154 E HA -0.206 4.145 4.350 0.001 0.000 0.206 154 E C 0.734 177.284 176.600 -0.083 0.000 1.109 154 E CA 0.932 57.300 56.400 -0.053 0.000 0.906 154 E CB -0.344 29.280 29.700 -0.126 0.000 0.843 154 E HN 0.539 nan 8.360 nan 0.000 0.584 155 F N -0.074 119.888 119.950 0.021 0.000 2.658 155 F HA 0.020 4.548 4.527 0.001 0.000 0.293 155 F C 0.147 175.956 175.800 0.015 0.000 0.986 155 F CA 0.425 58.436 58.000 0.018 0.000 1.182 155 F CB 0.556 39.570 39.000 0.023 0.000 0.965 155 F HN 0.092 nan 8.300 nan 0.000 0.659 156 S N 1.725 117.565 115.700 0.233 0.000 2.972 156 S HA -0.037 4.433 4.470 0.001 0.000 0.824 156 S C -1.348 173.296 174.600 0.074 0.000 0.724 156 S CA -0.444 57.828 58.200 0.122 0.000 1.535 156 S CB -1.608 61.650 63.200 0.096 0.000 1.078 156 S HN 0.173 nan 8.310 nan 0.000 0.653 157 L N 2.016 123.275 121.223 0.061 0.000 2.357 157 L HA 0.965 5.305 4.340 0.001 0.000 0.244 157 L C 0.304 177.182 176.870 0.012 0.000 1.115 157 L CA 0.081 54.931 54.840 0.017 0.000 0.919 157 L CB 1.895 43.974 42.059 0.033 0.000 1.532 157 L HN 1.484 nan 8.230 nan 0.000 0.416 158 S N -1.866 113.818 115.700 -0.027 0.000 2.540 158 S HA 0.313 4.783 4.470 0.001 0.000 0.275 158 S C -0.091 174.473 174.600 -0.061 0.000 1.123 158 S CA -0.296 57.890 58.200 -0.024 0.000 0.907 158 S CB 1.562 64.736 63.200 -0.043 0.000 1.081 158 S HN 0.547 nan 8.310 nan 0.000 0.476 159 S N 1.396 117.095 115.700 -0.001 0.000 3.597 159 S HA 0.083 4.553 4.470 0.001 0.000 0.208 159 S C 0.547 175.076 174.600 -0.118 0.000 1.091 159 S CA 0.236 58.440 58.200 0.006 0.000 1.103 159 S CB -0.780 62.491 63.200 0.120 0.000 1.369 159 S HN 0.811 nan 8.310 nan 0.000 0.447 160 Q N -0.336 119.322 119.800 -0.238 0.000 2.135 160 Q HA 0.020 4.360 4.340 0.001 0.000 0.175 160 Q C 1.195 177.020 176.000 -0.292 0.000 0.703 160 Q CA 0.065 55.728 55.803 -0.234 0.000 0.834 160 Q CB -0.346 28.303 28.738 -0.148 0.000 1.229 160 Q HN 0.570 nan 8.270 nan 0.000 0.388 161 E N 0.192 120.242 120.200 -0.250 0.000 2.072 161 E HA -0.095 4.255 4.350 0.001 0.000 0.191 161 E C 1.599 178.006 176.600 -0.322 0.000 0.985 161 E CA 1.229 57.493 56.400 -0.227 0.000 0.801 161 E CB -0.075 29.530 29.700 -0.159 0.000 0.750 161 E HN 0.463 nan 8.360 nan 0.000 0.452 162 G N 0.845 109.360 108.800 -0.474 0.000 2.511 162 G HA2 -0.301 3.659 3.960 0.001 0.000 0.216 162 G HA3 -0.301 3.659 3.960 0.001 0.000 0.216 162 G C 1.709 176.018 174.900 -0.985 0.000 1.218 162 G CA 1.202 45.858 45.100 -0.741 0.000 0.788 162 G HN 0.328 nan 8.290 nan 0.000 0.560 163 V N 1.321 120.411 119.914 -1.372 0.000 2.317 163 V HA -0.165 3.956 4.120 0.001 0.000 0.251 163 V C 2.969 178.813 176.094 -0.417 0.000 1.065 163 V CA 2.819 64.694 62.300 -0.708 0.000 1.049 163 V CB -1.100 30.536 31.823 -0.312 0.000 0.651 163 V HN 0.555 nan 8.190 nan 0.000 0.450 164 A N 0.199 122.844 122.820 -0.291 0.000 1.884 164 A HA -0.214 4.106 4.320 0.001 0.000 0.219 164 A C 2.379 179.910 177.584 -0.090 0.000 1.197 164 A CA 2.498 54.508 52.037 -0.045 0.000 0.637 164 A CB -0.885 18.059 19.000 -0.094 0.000 0.827 164 A HN 0.652 nan 8.150 nan 0.000 0.450 165 L N -1.682 119.414 121.223 -0.211 0.000 1.989 165 L HA -0.243 4.097 4.340 0.001 0.000 0.211 165 L C 2.770 179.463 176.870 -0.294 0.000 1.071 165 L CA 1.980 56.696 54.840 -0.208 0.000 0.749 165 L CB -0.388 41.553 42.059 -0.196 0.000 0.890 165 L HN 0.342 nan 8.230 nan 0.000 0.431 166 M N -0.709 118.617 119.600 -0.458 0.000 2.073 166 M HA -0.272 4.208 4.480 0.001 0.000 0.258 166 M C 2.462 178.225 176.300 -0.896 0.000 1.070 166 M CA 1.712 56.488 55.300 -0.874 0.000 1.103 166 M CB -1.842 29.826 32.600 -1.554 0.000 1.321 166 M HN 0.376 nan 8.290 nan 0.000 0.405 167 C N -0.092 118.740 119.300 -0.779 0.000 2.396 167 C HA -0.176 4.284 4.460 0.001 0.000 0.277 167 C C 2.831 177.641 174.990 -0.299 0.000 1.231 167 C CA 0.819 59.598 59.018 -0.399 0.000 1.775 167 C CB -1.316 26.324 27.740 -0.166 0.000 2.036 167 C HN 0.571 nan 8.230 nan 0.000 0.484 168 L N 1.428 122.472 121.223 -0.297 0.000 2.049 168 L HA -0.008 4.333 4.340 0.001 0.000 0.203 168 L C 2.682 179.463 176.870 -0.148 0.000 1.074 168 L CA 2.375 57.078 54.840 -0.229 0.000 0.749 168 L CB -1.376 40.576 42.059 -0.178 0.000 0.907 168 L HN 0.294 nan 8.230 nan 0.000 0.439 169 A N -0.122 122.609 122.820 -0.149 0.000 2.024 169 A HA -0.276 4.045 4.320 0.001 0.000 0.220 169 A C 2.206 179.786 177.584 -0.007 0.000 1.164 169 A CA 1.834 53.829 52.037 -0.070 0.000 0.643 169 A CB -0.591 18.367 19.000 -0.070 0.000 0.806 169 A HN 0.692 nan 8.150 nan 0.000 0.451 170 E N -0.109 120.088 120.200 -0.005 0.000 2.072 170 E HA -0.062 4.288 4.350 0.001 0.000 0.190 170 E C 2.064 178.709 176.600 0.075 0.000 0.982 170 E CA 0.893 57.375 56.400 0.137 0.000 0.803 170 E CB -0.255 29.631 29.700 0.310 0.000 0.755 170 E HN 0.515 nan 8.360 nan 0.000 0.453 171 A N 1.102 123.923 122.820 0.001 0.000 2.015 171 A HA -0.082 4.239 4.320 0.001 0.000 0.219 171 A C 2.163 179.743 177.584 -0.007 0.000 1.163 171 A CA 0.792 52.818 52.037 -0.018 0.000 0.646 171 A CB -0.444 18.506 19.000 -0.084 0.000 0.806 171 A HN 0.308 nan 8.150 nan 0.000 0.448 172 L N -1.110 120.109 121.223 -0.007 0.000 2.109 172 L HA -0.081 4.260 4.340 0.001 0.000 0.207 172 L C 2.022 178.910 176.870 0.030 0.000 1.086 172 L CA 0.397 55.241 54.840 0.006 0.000 0.760 172 L CB -0.430 41.630 42.059 0.001 0.000 0.910 172 L HN 0.256 nan 8.230 nan 0.000 0.437 173 L N -0.078 121.175 121.223 0.050 0.000 2.376 173 L HA -0.053 4.287 4.340 0.001 0.000 0.219 173 L C 2.322 179.227 176.870 0.057 0.000 1.133 173 L CA 1.315 56.195 54.840 0.067 0.000 0.816 173 L CB -0.873 41.245 42.059 0.099 0.000 0.933 173 L HN 0.198 nan 8.230 nan 0.000 0.449 174 R N -0.598 119.931 120.500 0.049 0.000 2.313 174 R HA 0.165 4.506 4.340 0.001 0.000 0.199 174 R C 0.227 176.547 176.300 0.034 0.000 0.958 174 R CA -0.012 56.113 56.100 0.041 0.000 1.047 174 R CB -0.075 30.248 30.300 0.039 0.000 0.955 174 R HN 0.256 nan 8.270 nan 0.000 0.481 175 I N 3.551 124.140 120.570 0.032 0.000 2.308 175 I HA 0.059 4.229 4.170 0.001 0.000 0.293 175 I C -1.157 174.980 176.117 0.034 0.000 1.078 175 I CA -1.873 59.444 61.300 0.028 0.000 1.292 175 I CB 1.274 39.289 38.000 0.024 0.000 1.423 175 I HN -0.186 nan 8.210 nan 0.000 0.493 176 P HA -0.206 nan 4.420 nan 0.000 0.222 176 P C -0.115 177.212 177.300 0.045 0.000 1.159 176 P CA 1.616 64.739 63.100 0.038 0.000 0.920 176 P CB 0.031 31.751 31.700 0.033 0.000 0.793 177 D N -1.305 119.119 120.400 0.040 0.000 2.192 177 D HA 0.089 4.729 4.640 0.001 0.000 0.246 177 D C 1.091 177.419 176.300 0.047 0.000 1.042 177 D CA -0.476 53.553 54.000 0.048 0.000 0.847 177 D CB 2.019 42.843 40.800 0.039 0.000 1.186 177 D HN -0.062 nan 8.370 nan 0.000 0.461 178 K N 2.260 122.694 120.400 0.057 0.000 2.063 178 K HA -0.177 4.144 4.320 0.001 0.000 0.208 178 K C 1.710 178.338 176.600 0.047 0.000 1.048 178 K CA 1.674 57.995 56.287 0.056 0.000 0.928 178 K CB -0.094 32.447 32.500 0.068 0.000 0.713 178 K HN 0.422 nan 8.250 nan 0.000 0.442 179 A N 0.476 123.322 122.820 0.044 0.000 1.859 179 A HA -0.232 4.088 4.320 0.001 0.000 0.217 179 A C 2.280 179.883 177.584 0.031 0.000 1.198 179 A CA 2.639 54.698 52.037 0.037 0.000 0.629 179 A CB -1.525 17.495 19.000 0.033 0.000 0.830 179 A HN 0.542 nan 8.150 nan 0.000 0.446 180 T N -0.506 114.065 114.554 0.028 0.000 2.607 180 T HA -0.242 4.108 4.350 0.001 0.000 0.267 180 T C 2.019 176.732 174.700 0.022 0.000 1.049 180 T CA 1.794 63.907 62.100 0.022 0.000 1.162 180 T CB -0.365 68.514 68.868 0.020 0.000 0.863 180 T HN 0.621 nan 8.240 nan 0.000 0.424 181 R N 1.200 121.715 120.500 0.026 0.000 2.113 181 R HA -0.194 4.147 4.340 0.001 0.000 0.244 181 R C 1.965 178.280 176.300 0.025 0.000 1.142 181 R CA 2.228 58.344 56.100 0.026 0.000 0.953 181 R CB -0.443 29.878 30.300 0.034 0.000 0.860 181 R HN 0.344 nan 8.270 nan 0.000 0.438 182 D N 0.246 120.664 120.400 0.030 0.000 2.077 182 D HA -0.165 4.475 4.640 0.001 0.000 0.193 182 D C 1.882 178.196 176.300 0.023 0.000 0.989 182 D CA 1.784 55.801 54.000 0.029 0.000 0.831 182 D CB -0.642 40.178 40.800 0.034 0.000 0.979 182 D HN 0.434 nan 8.370 nan 0.000 0.449 183 A N 0.868 123.701 122.820 0.022 0.000 1.927 183 A HA -0.206 4.114 4.320 0.001 0.000 0.220 183 A C 2.303 179.896 177.584 0.014 0.000 1.185 183 A CA 1.471 53.518 52.037 0.018 0.000 0.639 183 A CB -0.957 18.053 19.000 0.017 0.000 0.820 183 A HN 0.260 nan 8.150 nan 0.000 0.451 184 L N -0.463 120.768 121.223 0.012 0.000 1.970 184 L HA -0.167 4.173 4.340 0.001 0.000 0.212 184 L C 2.401 179.274 176.870 0.005 0.000 1.071 184 L CA 1.969 56.813 54.840 0.007 0.000 0.751 184 L CB -0.314 41.748 42.059 0.004 0.000 0.889 184 L HN 0.465 nan 8.230 nan 0.000 0.432 185 I N -0.386 120.189 120.570 0.008 0.000 2.068 185 I HA -0.401 3.769 4.170 0.001 0.000 0.238 185 I C 2.742 178.864 176.117 0.009 0.000 1.046 185 I CA 2.208 63.512 61.300 0.007 0.000 1.306 185 I CB -0.377 37.632 38.000 0.014 0.000 1.023 185 I HN 0.377 nan 8.210 nan 0.000 0.399 186 R N 0.484 120.992 120.500 0.014 0.000 2.148 186 R HA -0.129 4.211 4.340 0.001 0.000 0.227 186 R C 1.149 177.457 176.300 0.013 0.000 1.103 186 R CA 1.893 58.002 56.100 0.015 0.000 0.983 186 R CB -0.325 29.987 30.300 0.019 0.000 0.874 186 R HN 0.280 nan 8.270 nan 0.000 0.451 187 D N -1.173 119.233 120.400 0.011 0.000 2.407 187 D HA 0.128 4.769 4.640 0.001 0.000 0.208 187 D C 0.480 176.784 176.300 0.006 0.000 1.083 187 D CA 0.315 54.321 54.000 0.009 0.000 0.844 187 D CB 0.658 41.464 40.800 0.010 0.000 0.967 187 D HN 0.058 nan 8.370 nan 0.000 0.506 188 K N -0.612 119.791 120.400 0.004 0.000 2.999 188 K HA 0.359 4.679 4.320 0.001 0.000 0.255 188 K C 1.600 178.199 176.600 -0.002 0.000 1.659 188 K CA -0.385 55.903 56.287 0.001 0.000 1.029 188 K CB -0.200 32.300 32.500 -0.001 0.000 2.182 188 K HN -0.247 nan 8.250 nan 0.000 0.396 189 I N 1.140 121.706 120.570 -0.006 0.000 3.107 189 I HA -0.475 3.695 4.170 0.001 0.000 0.193 189 I C 2.198 178.311 176.117 -0.008 0.000 0.855 189 I CA 2.456 63.750 61.300 -0.011 0.000 1.147 189 I CB -1.122 36.868 38.000 -0.017 0.000 0.875 189 I HN 0.475 nan 8.210 nan 0.000 0.338 190 S N 0.783 116.480 115.700 -0.005 0.000 2.354 190 S HA -0.159 4.312 4.470 0.001 0.000 0.200 190 S C 1.649 176.251 174.600 0.002 0.000 1.055 190 S CA 1.229 59.428 58.200 -0.002 0.000 1.077 190 S CB -0.569 62.632 63.200 0.003 0.000 0.992 190 S HN 0.494 nan 8.310 nan 0.000 0.423 191 N N 1.147 119.851 118.700 0.006 0.000 1.013 191 N HA -0.205 4.536 4.740 0.001 0.000 0.155 191 N C 1.739 177.252 175.510 0.005 0.000 0.342 191 N CA 2.036 55.090 53.050 0.007 0.000 0.853 191 N CB -1.596 36.896 38.487 0.009 0.000 1.579 191 N HN 0.583 nan 8.380 nan 0.000 1.140 192 G N 0.358 109.161 108.800 0.005 0.000 2.719 192 G HA2 -0.287 3.674 3.960 0.001 0.000 0.219 192 G HA3 -0.287 3.674 3.960 0.001 0.000 0.219 192 G C 0.775 175.676 174.900 0.003 0.000 1.234 192 G CA 1.797 46.900 45.100 0.004 0.000 0.788 192 G HN 0.891 nan 8.290 nan 0.000 0.619 201 S N -1.540 114.177 115.700 0.028 0.000 2.389 201 S HA 0.147 4.618 4.470 0.001 0.000 0.261 201 S C -2.534 172.077 174.600 0.018 0.000 0.992 201 S CA -0.422 57.793 58.200 0.024 0.000 1.497 201 S CB 0.099 63.308 63.200 0.014 0.000 1.217 201 S HN 0.466 nan 8.310 nan 0.000 0.633 202 P HA 0.311 nan 4.420 nan 0.000 0.263 202 P C 0.550 177.839 177.300 -0.019 0.000 1.247 202 P CA 0.381 63.470 63.100 -0.019 0.000 0.876 202 P CB 0.902 32.575 31.700 -0.045 0.000 0.928 203 S N 2.787 118.484 115.700 -0.005 0.000 2.481 203 S HA -0.182 4.289 4.470 0.001 0.000 0.253 203 S C 1.710 176.298 174.600 -0.020 0.000 0.998 203 S CA 0.410 58.619 58.200 0.015 0.000 0.972 203 S CB -0.812 62.398 63.200 0.016 0.000 0.751 203 S HN 0.516 nan 8.310 nan 0.000 0.515 204 L N -0.105 121.042 121.223 -0.127 0.000 2.412 204 L HA -0.318 4.023 4.340 0.001 0.000 0.242 204 L C 0.859 177.523 176.870 -0.343 0.000 1.139 204 L CA 2.154 56.787 54.840 -0.346 0.000 0.818 204 L CB -0.734 40.915 42.059 -0.682 0.000 0.998 204 L HN 0.413 nan 8.230 nan 0.000 0.421 205 F N -0.228 119.723 119.950 0.003 0.000 2.743 205 F HA 0.027 4.555 4.527 0.001 0.000 0.298 205 F C 1.506 177.333 175.800 0.046 0.000 1.287 205 F CA -0.175 57.832 58.000 0.011 0.000 1.436 205 F CB -0.887 38.104 39.000 -0.015 0.000 1.099 205 F HN -0.052 nan 8.300 nan 0.000 0.516 206 V N -0.078 119.913 119.914 0.129 0.000 2.223 206 V HA -0.277 3.844 4.120 0.001 0.000 0.244 206 V C 1.652 177.836 176.094 0.149 0.000 1.045 206 V CA 1.507 63.877 62.300 0.116 0.000 1.000 206 V CB -0.364 31.504 31.823 0.074 0.000 0.635 206 V HN 0.378 nan 8.190 nan 0.000 0.445 207 N N 0.687 119.503 118.700 0.193 0.000 3.167 207 N HA 0.174 4.914 4.740 0.001 0.000 0.318 207 N C 1.215 176.939 175.510 0.358 0.000 1.268 207 N CA 0.650 53.843 53.050 0.240 0.000 1.197 207 N CB 0.478 39.133 38.487 0.280 0.000 1.464 207 N HN 0.469 nan 8.380 nan 0.000 0.555 208 A N 0.971 123.938 122.820 0.244 0.000 1.896 208 A HA -0.188 4.132 4.320 0.001 0.000 0.220 208 A C 1.713 179.436 177.584 0.231 0.000 1.206 208 A CA 2.374 54.546 52.037 0.225 0.000 0.647 208 A CB -0.111 18.975 19.000 0.144 0.000 0.828 208 A HN 0.461 nan 8.150 nan 0.000 0.455 209 A N -3.575 119.367 122.820 0.204 0.000 2.600 209 A HA 0.380 4.701 4.320 0.001 0.000 0.252 209 A C 1.591 179.284 177.584 0.181 0.000 1.200 209 A CA 1.009 53.163 52.037 0.194 0.000 0.981 209 A CB -0.356 18.713 19.000 0.115 0.000 1.207 209 A HN 0.284 nan 8.150 nan 0.000 0.577 210 T N -0.303 114.328 114.554 0.130 0.000 2.737 210 T HA -0.235 4.115 4.350 0.001 0.000 0.269 210 T C 1.364 176.067 174.700 0.005 0.000 1.040 210 T CA 2.169 64.260 62.100 -0.016 0.000 1.142 210 T CB -0.383 68.386 68.868 -0.165 0.000 0.861 210 T HN 0.738 nan 8.240 nan 0.000 0.456 211 W N 1.083 122.454 121.300 0.118 0.000 2.425 211 W HA 0.143 4.804 4.660 0.001 0.000 0.277 211 W C 2.616 179.298 176.519 0.271 0.000 1.231 211 W CA 0.356 57.822 57.345 0.202 0.000 1.248 211 W CB -0.966 28.654 29.460 0.266 0.000 1.117 211 W HN 0.286 nan 8.180 nan 0.000 0.568 212 G N 1.278 110.323 108.800 0.408 0.000 2.529 212 G HA2 -0.321 3.639 3.960 0.001 0.000 0.219 212 G HA3 -0.321 3.639 3.960 0.001 0.000 0.219 212 G C 1.448 176.491 174.900 0.237 0.000 1.177 212 G CA 1.485 46.763 45.100 0.297 0.000 0.773 212 G HN 0.242 nan 8.290 nan 0.000 0.573 213 L N -0.198 121.113 121.223 0.146 0.000 2.081 213 L HA -0.086 4.255 4.340 0.001 0.000 0.212 213 L C 2.876 179.783 176.870 0.062 0.000 1.080 213 L CA 0.572 55.458 54.840 0.076 0.000 0.754 213 L CB -0.457 41.615 42.059 0.021 0.000 0.893 213 L HN 0.194 nan 8.230 nan 0.000 0.433 214 L N -1.565 119.707 121.223 0.083 0.000 2.027 214 L HA -0.177 4.164 4.340 0.001 0.000 0.206 214 L C 2.231 178.977 176.870 -0.207 0.000 1.074 214 L CA 1.290 56.101 54.840 -0.047 0.000 0.745 214 L CB -0.114 41.931 42.059 -0.024 0.000 0.898 214 L HN 0.068 nan 8.230 nan 0.000 0.433 215 F N -0.033 119.982 119.950 0.109 0.000 2.053 215 F HA -0.040 4.487 4.527 0.001 0.000 0.288 215 F C 0.747 176.582 175.800 0.057 0.000 1.333 215 F CA 0.650 58.698 58.000 0.080 0.000 1.130 215 F CB -0.400 38.648 39.000 0.080 0.000 0.956 215 F HN -0.150 nan 8.300 nan 0.000 0.503 216 T N -0.285 114.411 114.554 0.235 0.000 3.355 216 T HA 0.613 4.963 4.350 0.001 0.000 0.324 216 T C -0.433 174.340 174.700 0.122 0.000 0.932 216 T CA -0.585 61.590 62.100 0.126 0.000 1.032 216 T CB 0.882 69.797 68.868 0.079 0.000 1.027 216 T HN 0.670 nan 8.240 nan 0.000 0.456 225 E N 0.411 120.471 120.200 -0.233 0.000 2.200 225 E HA -0.308 4.043 4.350 0.001 0.000 0.211 225 E C 1.587 178.063 176.600 -0.207 0.000 1.048 225 E CA 2.315 58.598 56.400 -0.196 0.000 0.851 225 E CB -0.847 28.885 29.700 0.052 0.000 0.747 225 E HN 0.617 nan 8.360 nan 0.000 0.462 226 A N 1.679 124.418 122.820 -0.136 0.000 1.823 226 A HA -0.144 4.176 4.320 0.001 0.000 0.214 226 A C 2.560 180.048 177.584 -0.160 0.000 1.227 226 A CA 1.923 53.895 52.037 -0.108 0.000 0.616 226 A CB -1.136 17.820 19.000 -0.074 0.000 0.874 226 A HN 0.260 nan 8.150 nan 0.000 0.455 227 S N -0.624 114.980 115.700 -0.160 0.000 2.402 227 S HA -0.111 4.360 4.470 0.001 0.000 0.233 227 S C 1.833 176.281 174.600 -0.253 0.000 1.030 227 S CA 1.261 59.360 58.200 -0.168 0.000 1.003 227 S CB -0.484 62.633 63.200 -0.137 0.000 0.813 227 S HN 0.408 nan 8.310 nan 0.000 0.477 228 L N 1.018 121.994 121.223 -0.412 0.000 1.982 228 L HA -0.109 4.232 4.340 0.001 0.000 0.206 228 L C 2.669 179.162 176.870 -0.629 0.000 1.078 228 L CA 1.752 56.190 54.840 -0.670 0.000 0.749 228 L CB -1.126 40.188 42.059 -1.242 0.000 0.894 228 L HN 0.419 nan 8.230 nan 0.000 0.436 229 S N -0.091 115.204 115.700 -0.675 0.000 2.389 229 S HA -0.294 4.176 4.470 0.001 0.000 0.231 229 S C 1.905 176.462 174.600 -0.071 0.000 1.052 229 S CA 1.436 59.571 58.200 -0.109 0.000 1.053 229 S CB -0.662 62.587 63.200 0.082 0.000 0.886 229 S HN 0.389 nan 8.310 nan 0.000 0.456 230 R N 1.539 121.965 120.500 -0.123 0.000 2.092 230 R HA -0.027 4.314 4.340 0.001 0.000 0.231 230 R C 2.743 178.990 176.300 -0.089 0.000 1.119 230 R CA 1.543 57.592 56.100 -0.085 0.000 0.970 230 R CB -0.668 29.581 30.300 -0.084 0.000 0.864 230 R HN 0.689 nan 8.270 nan 0.000 0.440 231 S N 0.676 116.300 115.700 -0.127 0.000 2.474 231 S HA -0.065 4.406 4.470 0.001 0.000 0.235 231 S C 1.827 176.367 174.600 -0.100 0.000 0.997 231 S CA 0.732 58.862 58.200 -0.117 0.000 0.949 231 S CB -0.169 62.941 63.200 -0.149 0.000 0.766 231 S HN 0.092 nan 8.310 nan 0.000 0.517 232 L N 2.280 123.459 121.223 -0.074 0.000 2.051 232 L HA 0.084 4.425 4.340 0.001 0.000 0.202 232 L C 2.219 179.060 176.870 -0.048 0.000 1.097 232 L CA 1.101 55.912 54.840 -0.049 0.000 0.762 232 L CB -0.905 41.171 42.059 0.029 0.000 0.913 232 L HN 0.221 nan 8.230 nan 0.000 0.447 233 N N 0.306 118.994 118.700 -0.021 0.000 2.313 233 N HA -0.286 4.455 4.740 0.001 0.000 0.196 233 N C 1.613 177.104 175.510 -0.032 0.000 0.995 233 N CA 1.416 54.454 53.050 -0.020 0.000 0.899 233 N CB -0.279 38.202 38.487 -0.009 0.000 0.977 233 N HN 0.473 nan 8.380 nan 0.000 0.451 234 R N 1.099 121.574 120.500 -0.043 0.000 2.052 234 R HA 0.059 4.399 4.340 0.001 0.000 0.224 234 R C 2.333 178.603 176.300 -0.051 0.000 1.149 234 R CA 0.865 56.940 56.100 -0.042 0.000 0.962 234 R CB -0.777 29.496 30.300 -0.045 0.000 0.856 234 R HN 0.188 nan 8.270 nan 0.000 0.433 235 I N 1.962 122.484 120.570 -0.080 0.000 2.194 235 I HA -0.283 3.888 4.170 0.001 0.000 0.246 235 I C 2.525 178.579 176.117 -0.104 0.000 1.093 235 I CA 1.528 62.758 61.300 -0.116 0.000 1.355 235 I CB -0.778 37.101 38.000 -0.203 0.000 1.046 235 I HN 0.071 nan 8.210 nan 0.000 0.413 236 I N 1.481 121.999 120.570 -0.088 0.000 2.229 236 I HA -0.292 3.878 4.170 0.001 0.000 0.250 236 I C 2.592 178.693 176.117 -0.028 0.000 1.096 236 I CA 1.548 62.812 61.300 -0.060 0.000 1.358 236 I CB -1.299 36.677 38.000 -0.041 0.000 1.047 236 I HN 0.365 nan 8.210 nan 0.000 0.422 237 G N 1.115 109.902 108.800 -0.021 0.000 2.942 237 G HA2 -0.235 3.725 3.960 0.001 0.000 0.199 237 G HA3 -0.235 3.725 3.960 0.001 0.000 0.199 237 G C 1.347 176.256 174.900 0.015 0.000 1.440 237 G CA 0.916 46.014 45.100 -0.003 0.000 0.815 237 G HN 0.278 nan 8.290 nan 0.000 0.675 238 K N -0.065 120.349 120.400 0.024 0.000 2.008 238 K HA -0.255 4.066 4.320 0.001 0.000 0.233 238 K C 2.915 179.561 176.600 0.077 0.000 0.945 238 K CA 2.498 58.815 56.287 0.050 0.000 1.024 238 K CB -0.930 31.609 32.500 0.064 0.000 0.687 238 K HN 0.351 nan 8.250 nan 0.000 0.545 239 S N -0.408 115.371 115.700 0.133 0.000 2.335 239 S HA -0.051 4.419 4.470 0.001 0.000 0.216 239 S C 1.809 176.485 174.600 0.128 0.000 1.032 239 S CA 1.127 59.448 58.200 0.201 0.000 1.000 239 S CB -0.898 62.616 63.200 0.524 0.000 0.928 239 S HN 0.728 nan 8.310 nan 0.000 0.434 240 G N 1.924 110.771 108.800 0.079 0.000 5.306 240 G HA2 -0.462 3.499 3.960 0.001 0.000 0.318 240 G HA3 -0.462 3.499 3.960 0.001 0.000 0.318 240 G C 1.033 175.964 174.900 0.052 0.000 1.413 240 G CA 0.938 46.062 45.100 0.040 0.000 0.981 240 G HN 0.524 nan 8.290 nan 0.000 0.788 241 E N 2.702 122.940 120.200 0.064 0.000 2.017 241 E HA 0.021 4.372 4.350 0.001 0.000 0.193 241 E C 0.521 177.179 176.600 0.096 0.000 0.997 241 E CA 2.298 58.735 56.400 0.062 0.000 0.804 241 E CB -1.375 28.357 29.700 0.053 0.000 0.757 241 E HN 0.427 nan 8.360 nan 0.000 0.448 242 P HA -0.127 nan 4.420 nan 0.000 0.218 242 P C 1.593 179.115 177.300 0.370 0.000 1.148 242 P CA 0.887 64.109 63.100 0.203 0.000 0.822 242 P CB -0.106 31.699 31.700 0.174 0.000 0.784 243 L N -1.192 120.225 121.223 0.324 0.000 2.109 243 L HA -0.088 4.253 4.340 0.001 0.000 0.207 243 L C 1.818 178.684 176.870 -0.006 0.000 1.086 243 L CA 1.853 56.715 54.840 0.037 0.000 0.760 243 L CB -0.868 41.017 42.059 -0.290 0.000 0.910 243 L HN -0.076 nan 8.230 nan 0.000 0.437 244 I N -0.033 120.552 120.570 0.025 0.000 2.315 244 I HA -0.209 3.961 4.170 0.001 0.000 0.233 244 I C 2.607 178.752 176.117 0.046 0.000 1.067 244 I CA 0.934 62.240 61.300 0.011 0.000 1.376 244 I CB -1.069 36.935 38.000 0.007 0.000 1.143 244 I HN 0.295 nan 8.210 nan 0.000 0.421 245 R N 0.839 121.377 120.500 0.063 0.000 2.198 245 R HA -0.258 4.082 4.340 0.001 0.000 0.258 245 R C 2.066 178.416 176.300 0.084 0.000 1.173 245 R CA 1.825 57.967 56.100 0.070 0.000 0.991 245 R CB 0.047 30.390 30.300 0.071 0.000 0.879 245 R HN 0.111 nan 8.270 nan 0.000 0.460 246 K N -0.821 119.648 120.400 0.116 0.000 2.166 246 K HA 0.089 4.410 4.320 0.001 0.000 0.201 246 K C 1.823 178.492 176.600 0.116 0.000 1.052 246 K CA 1.283 57.648 56.287 0.131 0.000 0.969 246 K CB -0.565 32.061 32.500 0.211 0.000 0.761 246 K HN 0.374 nan 8.250 nan 0.000 0.459 247 G N 0.056 108.912 108.800 0.092 0.000 2.443 247 G HA2 -0.141 3.819 3.960 0.001 0.000 0.219 247 G HA3 -0.141 3.819 3.960 0.001 0.000 0.219 247 G C 1.548 176.471 174.900 0.037 0.000 1.131 247 G CA 0.603 45.730 45.100 0.045 0.000 0.775 247 G HN 0.151 nan 8.290 nan 0.000 0.547 248 V N 0.786 120.728 119.914 0.046 0.000 2.535 248 V HA -0.085 4.036 4.120 0.001 0.000 0.246 248 V C 2.473 178.618 176.094 0.086 0.000 1.045 248 V CA 1.877 64.211 62.300 0.057 0.000 1.058 248 V CB 0.162 32.015 31.823 0.051 0.000 0.689 248 V HN 0.497 nan 8.190 nan 0.000 0.461 249 D N -0.502 119.948 120.400 0.083 0.000 2.178 249 D HA -0.212 4.429 4.640 0.001 0.000 0.202 249 D C 2.063 178.414 176.300 0.084 0.000 0.974 249 D CA 1.355 55.407 54.000 0.086 0.000 0.841 249 D CB 0.233 41.075 40.800 0.069 0.000 0.953 249 D HN 0.388 nan 8.370 nan 0.000 0.478 250 M N 0.828 120.481 119.600 0.088 0.000 2.193 250 M HA 0.095 4.575 4.480 0.001 0.000 0.265 250 M C 2.031 178.424 176.300 0.156 0.000 1.071 250 M CA 1.405 56.765 55.300 0.100 0.000 1.140 250 M CB -0.302 32.361 32.600 0.104 0.000 1.369 250 M HN 0.036 nan 8.290 nan 0.000 0.423 251 A N 0.156 123.083 122.820 0.179 0.000 1.968 251 A HA -0.100 4.221 4.320 0.001 0.000 0.217 251 A C 2.280 180.030 177.584 0.277 0.000 1.169 251 A CA 1.582 53.806 52.037 0.312 0.000 0.638 251 A CB -0.832 18.325 19.000 0.261 0.000 0.812 251 A HN 0.646 nan 8.150 nan 0.000 0.446 252 M N 0.864 120.583 119.600 0.198 0.000 2.084 252 M HA -0.225 4.255 4.480 0.001 0.000 0.259 252 M C 2.314 178.725 176.300 0.186 0.000 1.072 252 M CA 2.481 57.894 55.300 0.187 0.000 1.107 252 M CB -0.532 32.164 32.600 0.160 0.000 1.299 252 M HN 0.573 nan 8.290 nan 0.000 0.413 253 R N -0.083 120.511 120.500 0.158 0.000 2.241 253 R HA -0.101 4.240 4.340 0.001 0.000 0.224 253 R C 1.895 178.265 176.300 0.118 0.000 1.101 253 R CA 0.954 57.140 56.100 0.144 0.000 0.995 253 R CB -0.685 29.683 30.300 0.112 0.000 0.870 253 R HN 0.301 nan 8.270 nan 0.000 0.463 254 L N 0.592 121.892 121.223 0.128 0.000 2.162 254 L HA 0.165 4.505 4.340 0.001 0.000 0.205 254 L C 2.093 178.990 176.870 0.045 0.000 1.086 254 L CA 1.521 56.417 54.840 0.093 0.000 0.778 254 L CB -0.268 41.888 42.059 0.162 0.000 0.928 254 L HN 0.221 nan 8.230 nan 0.000 0.446 255 M N -2.038 117.621 119.600 0.099 0.000 2.476 255 M HA 0.071 4.551 4.480 0.001 0.000 0.262 255 M C 1.757 178.123 176.300 0.109 0.000 1.111 255 M CA 0.887 56.224 55.300 0.061 0.000 1.127 255 M CB -0.219 32.470 32.600 0.147 0.000 1.376 255 M HN 0.292 nan 8.290 nan 0.000 0.465 256 G N -0.521 108.394 108.800 0.191 0.000 2.880 256 G HA2 -0.098 3.863 3.960 0.001 0.000 0.209 256 G HA3 -0.098 3.863 3.960 0.001 0.000 0.209 256 G C 1.152 176.154 174.900 0.170 0.000 1.157 256 G CA 0.078 45.369 45.100 0.318 0.000 0.779 256 G HN 0.425 nan 8.290 nan 0.000 0.539 257 E N 1.063 121.287 120.200 0.040 0.000 2.033 257 E HA -0.287 4.063 4.350 0.001 0.000 0.199 257 E C 2.572 179.131 176.600 -0.068 0.000 1.011 257 E CA 1.655 58.059 56.400 0.007 0.000 0.815 257 E CB -0.175 29.512 29.700 -0.022 0.000 0.755 257 E HN 0.677 nan 8.360 nan 0.000 0.451 258 Q N -0.638 118.993 119.800 -0.283 0.000 2.376 258 Q HA -0.192 4.149 4.340 0.001 0.000 0.211 258 Q C 1.372 177.025 176.000 -0.579 0.000 0.986 258 Q CA 1.479 57.000 55.803 -0.470 0.000 0.886 258 Q CB -0.321 28.005 28.738 -0.687 0.000 0.927 258 Q HN 0.401 nan 8.270 nan 0.000 0.457 259 F N 0.456 120.391 119.950 -0.025 0.000 2.721 259 F HA 0.246 4.773 4.527 0.001 0.000 0.301 259 F C 0.414 176.336 175.800 0.203 0.000 1.096 259 F CA -0.715 57.306 58.000 0.036 0.000 1.308 259 F CB 0.990 40.129 39.000 0.232 0.000 1.086 259 F HN -0.166 nan 8.300 nan 0.000 0.587 260 V N 0.727 120.845 119.914 0.339 0.000 2.472 260 V HA 0.115 4.236 4.120 0.001 0.000 0.290 260 V C 1.144 177.435 176.094 0.329 0.000 1.037 260 V CA -0.054 62.419 62.300 0.287 0.000 0.908 260 V CB 1.427 33.349 31.823 0.165 0.000 0.985 260 V HN 0.328 nan 8.190 nan 0.000 0.454 261 T N 0.271 114.938 114.554 0.187 0.000 3.035 261 T HA 0.372 4.723 4.350 0.001 0.000 0.259 261 T C 0.719 175.421 174.700 0.003 0.000 1.078 261 T CA 0.599 62.682 62.100 -0.030 0.000 1.132 261 T CB 0.308 69.119 68.868 -0.096 0.000 0.900 261 T HN 1.158 nan 8.240 nan 0.000 0.480 262 G N -0.230 108.590 108.800 0.034 0.000 2.616 262 G HA2 0.418 4.379 3.960 0.001 0.000 0.294 262 G HA3 0.418 4.379 3.960 0.001 0.000 0.294 262 G C -0.196 174.711 174.900 0.013 0.000 1.489 262 G CA -0.583 44.523 45.100 0.011 0.000 0.836 262 G HN -0.024 nan 8.290 nan 0.000 0.527 263 E N -0.578 119.627 120.200 0.008 0.000 2.107 263 E HA -0.013 4.338 4.350 0.001 0.000 0.191 263 E C 1.145 177.736 176.600 -0.015 0.000 0.982 263 E CA 1.578 57.982 56.400 0.006 0.000 0.809 263 E CB 0.106 29.813 29.700 0.012 0.000 0.756 263 E HN 0.606 nan 8.360 nan 0.000 0.459 264 T N -1.517 113.019 114.554 -0.030 0.000 2.916 264 T HA 0.337 4.687 4.350 0.001 0.000 0.292 264 T C 0.888 175.539 174.700 -0.082 0.000 1.055 264 T CA -0.801 61.270 62.100 -0.049 0.000 1.009 264 T CB 1.881 70.720 68.868 -0.048 0.000 1.118 264 T HN -0.129 nan 8.240 nan 0.000 0.497 265 I N 1.546 122.050 120.570 -0.109 0.000 2.286 265 I HA 0.017 4.187 4.170 0.001 0.000 0.248 265 I C 2.511 178.490 176.117 -0.229 0.000 1.115 265 I CA 1.913 63.095 61.300 -0.198 0.000 1.392 265 I CB -0.864 37.016 38.000 -0.201 0.000 1.065 265 I HN 0.877 nan 8.210 nan 0.000 0.418 266 A N -0.277 122.451 122.820 -0.154 0.000 1.933 266 A HA -0.266 4.054 4.320 0.001 0.000 0.218 266 A C 2.373 179.883 177.584 -0.122 0.000 1.175 266 A CA 1.876 53.831 52.037 -0.135 0.000 0.628 266 A CB -0.825 18.120 19.000 -0.091 0.000 0.814 266 A HN 0.639 nan 8.150 nan 0.000 0.444 267 E N -0.125 120.015 120.200 -0.100 0.000 2.072 267 E HA -0.074 4.277 4.350 0.001 0.000 0.191 267 E C 2.080 178.624 176.600 -0.093 0.000 0.985 267 E CA 1.012 57.366 56.400 -0.076 0.000 0.801 267 E CB -0.257 29.413 29.700 -0.050 0.000 0.750 267 E HN 0.519 nan 8.360 nan 0.000 0.452 268 A N 1.057 123.806 122.820 -0.119 0.000 1.873 268 A HA -0.101 4.220 4.320 0.001 0.000 0.215 268 A C 2.204 179.689 177.584 -0.165 0.000 1.186 268 A CA 0.986 52.960 52.037 -0.105 0.000 0.616 268 A CB -0.702 18.261 19.000 -0.061 0.000 0.823 268 A HN 0.325 nan 8.150 nan 0.000 0.442 269 L N -0.654 120.388 121.223 -0.302 0.000 2.187 269 L HA -0.217 4.123 4.340 0.001 0.000 0.213 269 L C 2.890 179.665 176.870 -0.160 0.000 1.100 269 L CA 0.946 55.615 54.840 -0.284 0.000 0.765 269 L CB -0.372 41.503 42.059 -0.306 0.000 0.904 269 L HN 0.461 nan 8.230 nan 0.000 0.437 270 A N -0.653 122.089 122.820 -0.130 0.000 2.067 270 A HA -0.083 4.237 4.320 0.001 0.000 0.217 270 A C 1.787 179.322 177.584 -0.082 0.000 1.156 270 A CA 0.999 52.984 52.037 -0.087 0.000 0.683 270 A CB -0.244 18.716 19.000 -0.067 0.000 0.808 270 A HN 0.399 nan 8.150 nan 0.000 0.455 271 N N -0.231 118.403 118.700 -0.110 0.000 2.280 271 N HA 0.176 4.917 4.740 0.001 0.000 0.192 271 N C 1.525 176.938 175.510 -0.160 0.000 1.109 271 N CA 0.841 53.828 53.050 -0.105 0.000 0.855 271 N CB 0.191 38.617 38.487 -0.102 0.000 0.974 271 N HN 0.445 nan 8.380 nan 0.000 0.482 272 A N 1.153 123.821 122.820 -0.253 0.000 1.872 272 A HA -0.069 4.252 4.320 0.001 0.000 0.214 272 A C 2.254 179.806 177.584 -0.054 0.000 1.187 272 A CA 0.881 52.669 52.037 -0.414 0.000 0.614 272 A CB -0.310 18.426 19.000 -0.439 0.000 0.826 272 A HN 0.081 nan 8.150 nan 0.000 0.442 273 R N 0.225 120.713 120.500 -0.020 0.000 2.162 273 R HA -0.268 4.073 4.340 0.001 0.000 0.245 273 R C 2.212 178.561 176.300 0.081 0.000 1.129 273 R CA 2.514 58.639 56.100 0.042 0.000 0.940 273 R CB -0.468 29.844 30.300 0.020 0.000 0.875 273 R HN 0.623 nan 8.270 nan 0.000 0.437 274 K N -0.089 120.348 120.400 0.062 0.000 2.032 274 K HA -0.222 4.098 4.320 0.001 0.000 0.218 274 K C 1.864 178.541 176.600 0.129 0.000 1.054 274 K CA 2.289 58.623 56.287 0.077 0.000 0.941 274 K CB -0.307 32.223 32.500 0.050 0.000 0.720 274 K HN 0.261 nan 8.250 nan 0.000 0.449 275 L N 0.049 121.373 121.223 0.168 0.000 2.270 275 L HA -0.029 4.312 4.340 0.001 0.000 0.210 275 L C 2.222 179.329 176.870 0.396 0.000 1.104 275 L CA 0.736 55.722 54.840 0.244 0.000 0.804 275 L CB -0.256 41.820 42.059 0.027 0.000 0.937 275 L HN 0.332 nan 8.230 nan 0.000 0.450 276 E N 0.385 120.796 120.200 0.351 0.000 2.268 276 E HA -0.215 4.136 4.350 0.001 0.000 0.195 276 E C 1.718 178.448 176.600 0.216 0.000 0.995 276 E CA 0.848 57.436 56.400 0.313 0.000 0.836 276 E CB 0.148 30.005 29.700 0.261 0.000 0.763 276 E HN 0.504 nan 8.360 nan 0.000 0.491 277 E N 0.274 120.584 120.200 0.184 0.000 2.285 277 E HA -0.075 4.276 4.350 0.001 0.000 0.194 277 E C 1.404 178.086 176.600 0.138 0.000 0.997 277 E CA 0.546 57.027 56.400 0.135 0.000 0.845 277 E CB 0.245 30.009 29.700 0.108 0.000 0.782 277 E HN 0.066 nan 8.360 nan 0.000 0.491 278 K N -0.654 119.865 120.400 0.199 0.000 2.404 278 K HA 0.115 4.435 4.320 0.001 0.000 0.194 278 K C 0.957 177.603 176.600 0.076 0.000 1.023 278 K CA 0.715 57.109 56.287 0.179 0.000 1.094 278 K CB 1.227 33.909 32.500 0.304 0.000 0.841 278 K HN 0.225 nan 8.250 nan 0.000 0.523 279 G N 1.236 110.086 108.800 0.083 0.000 2.192 279 G HA2 -0.199 3.762 3.960 0.001 0.000 0.193 279 G HA3 -0.199 3.762 3.960 0.001 0.000 0.193 279 G C -0.091 174.752 174.900 -0.094 0.000 0.999 279 G CA -0.658 44.422 45.100 -0.033 0.000 0.659 279 G HN 0.137 nan 8.290 nan 0.000 0.503 280 F N 0.965 120.949 119.950 0.056 0.000 2.382 280 F HA 0.779 5.306 4.527 0.001 0.000 0.331 280 F C 1.253 177.061 175.800 0.014 0.000 1.121 280 F CA -0.156 57.841 58.000 -0.004 0.000 1.183 280 F CB 0.853 39.821 39.000 -0.054 0.000 1.207 280 F HN 0.016 nan 8.300 nan 0.000 0.555 281 R N 0.352 120.932 120.500 0.132 0.000 2.939 281 R HA 0.633 4.974 4.340 0.001 0.000 0.254 281 R C -1.816 174.423 176.300 -0.102 0.000 1.123 281 R CA -0.935 55.234 56.100 0.114 0.000 1.020 281 R CB 1.380 31.740 30.300 0.099 0.000 1.206 281 R HN 0.497 nan 8.270 nan 0.000 0.491 282 Y N -1.270 119.009 120.300 -0.034 0.000 2.553 282 Y HA 0.508 5.059 4.550 0.001 0.000 0.347 282 Y C -0.481 175.247 175.900 -0.286 0.000 1.019 282 Y CA -0.645 57.311 58.100 -0.240 0.000 1.032 282 Y CB 2.817 40.974 38.460 -0.505 0.000 1.284 282 Y HN 0.412 nan 8.280 nan 0.000 0.466 283 S N 1.933 117.493 115.700 -0.234 0.000 2.789 283 S HA 0.498 4.969 4.470 0.001 0.000 0.286 283 S C -1.814 172.557 174.600 -0.381 0.000 1.153 283 S CA -0.483 57.604 58.200 -0.189 0.000 1.084 283 S CB -0.077 63.101 63.200 -0.038 0.000 1.036 283 S HN 0.486 nan 8.310 nan 0.000 0.484 284 Y N 2.739 122.999 120.300 -0.067 0.000 2.316 284 Y HA 0.370 4.920 4.550 0.001 0.000 0.331 284 Y C 0.551 176.320 175.900 -0.218 0.000 1.083 284 Y CA -0.442 57.580 58.100 -0.130 0.000 1.206 284 Y CB 0.820 39.240 38.460 -0.068 0.000 1.195 284 Y HN 0.602 nan 8.280 nan 0.000 0.497 285 D N 3.639 123.925 120.400 -0.190 0.000 2.440 285 D HA 0.229 4.869 4.640 0.001 0.000 0.239 285 D C -0.906 175.380 176.300 -0.025 0.000 1.084 285 D CA -0.652 53.225 54.000 -0.205 0.000 0.843 285 D CB 0.662 41.119 40.800 -0.571 0.000 1.097 285 D HN 0.253 nan 8.370 nan 0.000 0.531 286 M N 4.372 124.045 119.600 0.122 0.000 2.341 286 M HA 0.177 4.658 4.480 0.001 0.000 0.336 286 M C -0.059 176.238 176.300 -0.005 0.000 1.489 286 M CA -0.246 55.096 55.300 0.069 0.000 1.278 286 M CB -0.190 32.453 32.600 0.072 0.000 1.657 286 M HN 0.427 nan 8.290 nan 0.000 0.455 287 L N 2.858 124.061 121.223 -0.033 0.000 2.573 287 L HA 0.319 4.660 4.340 0.001 0.000 0.290 287 L C 0.996 177.833 176.870 -0.055 0.000 1.247 287 L CA 0.454 55.274 54.840 -0.035 0.000 0.876 287 L CB -0.113 41.930 42.059 -0.027 0.000 1.123 287 L HN 0.923 nan 8.230 nan 0.000 0.505 288 G N 2.365 111.111 108.800 -0.091 0.000 2.760 288 G HA2 0.263 4.224 3.960 0.001 0.000 0.540 288 G HA3 0.263 4.224 3.960 0.001 0.000 0.540 288 G C -1.212 173.381 174.900 -0.513 0.000 1.476 288 G CA -0.434 44.506 45.100 -0.267 0.000 0.949 288 G HN 0.803 nan 8.290 nan 0.000 0.633 289 E N 0.897 120.962 120.200 -0.225 0.000 2.456 289 E HA 0.713 5.063 4.350 0.001 0.000 0.278 289 E C 0.532 177.182 176.600 0.084 0.000 1.034 289 E CA -0.751 55.588 56.400 -0.101 0.000 0.846 289 E CB 1.212 30.947 29.700 0.059 0.000 1.460 289 E HN 2.373 nan 8.360 nan 0.000 0.463 290 A N -0.322 122.575 122.820 0.129 0.000 2.560 290 A HA -0.045 4.275 4.320 0.001 0.000 0.299 290 A C 0.647 178.360 177.584 0.214 0.000 1.484 290 A CA 0.805 52.954 52.037 0.187 0.000 0.749 290 A CB -2.330 16.774 19.000 0.174 0.000 1.072 290 A HN 1.356 nan 8.150 nan 0.000 0.426 291 A N -0.473 122.505 122.820 0.263 0.000 2.567 291 A HA 0.416 4.737 4.320 0.001 0.000 0.240 291 A C 1.286 178.964 177.584 0.157 0.000 1.053 291 A CA 0.774 52.973 52.037 0.270 0.000 0.755 291 A CB 0.021 19.196 19.000 0.292 0.000 0.978 291 A HN 1.136 nan 8.150 nan 0.000 0.507 292 L N 1.875 123.162 121.223 0.106 0.000 2.221 292 L HA 0.083 4.424 4.340 0.001 0.000 0.202 292 L C 1.687 178.578 176.870 0.035 0.000 1.074 292 L CA 1.254 56.137 54.840 0.072 0.000 0.795 292 L CB -0.423 41.672 42.059 0.060 0.000 0.960 292 L HN 0.912 nan 8.230 nan 0.000 0.458 293 T N -3.982 110.580 114.554 0.012 0.000 2.949 293 T HA 0.563 4.913 4.350 0.001 0.000 0.287 293 T C 0.881 175.562 174.700 -0.031 0.000 1.034 293 T CA -0.156 61.936 62.100 -0.013 0.000 1.018 293 T CB 2.221 71.076 68.868 -0.021 0.000 1.135 293 T HN 0.040 nan 8.240 nan 0.000 0.532 294 A N 0.397 123.191 122.820 -0.043 0.000 2.067 294 A HA 0.334 4.655 4.320 0.001 0.000 0.219 294 A C 2.443 179.999 177.584 -0.047 0.000 1.158 294 A CA 1.420 53.426 52.037 -0.051 0.000 0.661 294 A CB -1.342 17.630 19.000 -0.048 0.000 0.801 294 A HN 1.192 nan 8.150 nan 0.000 0.452 295 A N 0.166 122.953 122.820 -0.054 0.000 1.897 295 A HA -0.100 4.220 4.320 0.001 0.000 0.215 295 A C 1.758 179.271 177.584 -0.117 0.000 1.181 295 A CA 1.602 53.597 52.037 -0.071 0.000 0.620 295 A CB -0.399 18.562 19.000 -0.065 0.000 0.821 295 A HN 0.427 nan 8.150 nan 0.000 0.443 296 D N 0.428 120.749 120.400 -0.132 0.000 2.084 296 D HA -0.083 4.558 4.640 0.001 0.000 0.194 296 D C 2.269 178.430 176.300 -0.233 0.000 0.990 296 D CA 1.665 55.513 54.000 -0.253 0.000 0.826 296 D CB -0.591 40.115 40.800 -0.156 0.000 0.971 296 D HN 0.389 nan 8.370 nan 0.000 0.453 297 A N 0.764 123.563 122.820 -0.034 0.000 1.940 297 A HA -0.266 4.055 4.320 0.001 0.000 0.219 297 A C 2.161 179.768 177.584 0.038 0.000 1.176 297 A CA 2.008 54.090 52.037 0.077 0.000 0.631 297 A CB -0.615 18.416 19.000 0.052 0.000 0.814 297 A HN 0.136 nan 8.150 nan 0.000 0.446 298 Q N -0.167 119.617 119.800 -0.026 0.000 2.046 298 Q HA 0.001 4.342 4.340 0.001 0.000 0.200 298 Q C 2.095 178.065 176.000 -0.050 0.000 0.975 298 Q CA 2.238 58.027 55.803 -0.023 0.000 0.836 298 Q CB -0.727 27.990 28.738 -0.035 0.000 0.896 298 Q HN 0.544 nan 8.270 nan 0.000 0.428 299 A N -0.798 121.942 122.820 -0.134 0.000 1.972 299 A HA -0.166 4.154 4.320 0.001 0.000 0.219 299 A C 1.792 179.290 177.584 -0.144 0.000 1.169 299 A CA 1.437 53.370 52.037 -0.173 0.000 0.635 299 A CB -0.848 17.987 19.000 -0.275 0.000 0.810 299 A HN 0.495 nan 8.150 nan 0.000 0.446 300 Y N -1.305 118.918 120.300 -0.128 0.000 2.263 300 Y HA -0.108 4.442 4.550 0.001 0.000 0.292 300 Y C 2.388 178.122 175.900 -0.277 0.000 1.130 300 Y CA 1.340 59.284 58.100 -0.259 0.000 1.179 300 Y CB -0.657 37.672 38.460 -0.218 0.000 0.998 300 Y HN 0.406 nan 8.280 nan 0.000 0.532 301 M N -0.533 119.118 119.600 0.084 0.000 2.067 301 M HA -0.139 4.341 4.480 0.001 0.000 0.260 301 M C 2.066 178.425 176.300 0.099 0.000 1.069 301 M CA 1.556 56.939 55.300 0.137 0.000 1.117 301 M CB -0.918 31.750 32.600 0.112 0.000 1.334 301 M HN -0.019 nan 8.290 nan 0.000 0.407 302 V N -0.485 119.452 119.914 0.040 0.000 2.282 302 V HA -0.297 3.823 4.120 0.001 0.000 0.249 302 V C 2.548 178.658 176.094 0.027 0.000 1.057 302 V CA 2.234 64.551 62.300 0.027 0.000 1.032 302 V CB -1.267 30.551 31.823 -0.009 0.000 0.645 302 V HN 0.704 nan 8.190 nan 0.000 0.447 303 S N -1.679 114.009 115.700 -0.020 0.000 2.400 303 S HA -0.207 4.263 4.470 0.001 0.000 0.232 303 S C 1.925 176.539 174.600 0.023 0.000 1.025 303 S CA 1.640 59.816 58.200 -0.040 0.000 0.993 303 S CB -0.319 62.824 63.200 -0.095 0.000 0.808 303 S HN 0.613 nan 8.310 nan 0.000 0.478 304 Y N 1.892 122.223 120.300 0.050 0.000 2.153 304 Y HA 0.001 4.552 4.550 0.001 0.000 0.289 304 Y C 2.628 178.537 175.900 0.014 0.000 1.127 304 Y CA 1.007 59.122 58.100 0.025 0.000 1.131 304 Y CB -1.120 37.355 38.460 0.026 0.000 0.995 304 Y HN 0.396 nan 8.280 nan 0.000 0.505 305 Q N -0.187 119.738 119.800 0.210 0.000 2.045 305 Q HA -0.300 4.040 4.340 0.001 0.000 0.206 305 Q C 2.283 178.398 176.000 0.192 0.000 0.991 305 Q CA 1.832 57.733 55.803 0.164 0.000 0.851 305 Q CB -0.447 28.393 28.738 0.170 0.000 0.911 305 Q HN 0.509 nan 8.270 nan 0.000 0.418 306 Q N 0.330 120.213 119.800 0.139 0.000 2.133 306 Q HA -0.257 4.084 4.340 0.001 0.000 0.208 306 Q C 2.042 178.074 176.000 0.053 0.000 0.991 306 Q CA 1.731 57.585 55.803 0.085 0.000 0.867 306 Q CB -0.157 28.596 28.738 0.024 0.000 0.911 306 Q HN 0.419 nan 8.270 nan 0.000 0.417 307 A N 0.804 123.653 122.820 0.048 0.000 1.877 307 A HA -0.163 4.157 4.320 0.001 0.000 0.216 307 A C 2.036 179.575 177.584 -0.076 0.000 1.186 307 A CA 1.379 53.415 52.037 -0.002 0.000 0.620 307 A CB -0.696 18.355 19.000 0.086 0.000 0.822 307 A HN 0.463 nan 8.150 nan 0.000 0.443 308 I N -1.073 119.445 120.570 -0.086 0.000 2.264 308 I HA -0.272 3.899 4.170 0.001 0.000 0.248 308 I C 2.472 178.269 176.117 -0.533 0.000 1.111 308 I CA 1.310 62.462 61.300 -0.247 0.000 1.382 308 I CB -0.616 37.244 38.000 -0.234 0.000 1.060 308 I HN 0.431 nan 8.210 nan 0.000 0.418 309 H N 0.561 119.399 119.070 -0.387 0.000 2.357 309 H HA -0.057 4.500 4.556 0.001 0.000 0.301 309 H C 2.358 177.439 175.328 -0.411 0.000 1.082 309 H CA 1.694 57.438 56.048 -0.507 0.000 1.342 309 H CB 0.004 29.667 29.762 -0.165 0.000 1.389 309 H HN 0.355 nan 8.280 nan 0.000 0.511 310 A N 0.797 123.534 122.820 -0.139 0.000 1.929 310 A HA -0.052 4.268 4.320 0.001 0.000 0.216 310 A C 2.591 180.061 177.584 -0.191 0.000 1.176 310 A CA 0.836 52.788 52.037 -0.141 0.000 0.628 310 A CB -0.513 18.406 19.000 -0.136 0.000 0.816 310 A HN 0.262 nan 8.150 nan 0.000 0.444 311 I N -0.561 119.870 120.570 -0.231 0.000 2.333 311 I HA -0.093 4.078 4.170 0.001 0.000 0.246 311 I C 2.676 178.707 176.117 -0.143 0.000 1.106 311 I CA 0.950 62.146 61.300 -0.173 0.000 1.411 311 I CB -0.634 37.307 38.000 -0.099 0.000 1.082 311 I HN 0.359 nan 8.210 nan 0.000 0.420 312 G N 1.118 109.714 108.800 -0.341 0.000 2.432 312 G HA2 -0.219 3.741 3.960 0.001 0.000 0.219 312 G HA3 -0.219 3.741 3.960 0.001 0.000 0.219 312 G C 1.757 176.706 174.900 0.082 0.000 1.135 312 G CA 0.621 45.549 45.100 -0.287 0.000 0.767 312 G HN 0.322 nan 8.290 nan 0.000 0.550 313 K N 0.286 120.677 120.400 -0.016 0.000 2.116 313 K HA 0.209 4.529 4.320 0.001 0.000 0.203 313 K C 2.914 179.551 176.600 0.062 0.000 1.052 313 K CA 0.747 57.105 56.287 0.118 0.000 0.952 313 K CB -0.080 32.471 32.500 0.086 0.000 0.729 313 K HN 0.249 nan 8.250 nan 0.000 0.446 314 A N 0.839 123.663 122.820 0.007 0.000 1.930 314 A HA -0.149 4.172 4.320 0.001 0.000 0.217 314 A C 2.182 179.794 177.584 0.047 0.000 1.175 314 A CA 1.851 53.893 52.037 0.008 0.000 0.627 314 A CB -0.590 18.388 19.000 -0.036 0.000 0.815 314 A HN 0.258 nan 8.150 nan 0.000 0.443 315 S N -0.132 115.607 115.700 0.065 0.000 2.348 315 S HA -0.236 4.234 4.470 0.001 0.000 0.221 315 S C 1.062 175.718 174.600 0.093 0.000 1.033 315 S CA 1.435 59.691 58.200 0.093 0.000 1.010 315 S CB -0.546 62.720 63.200 0.110 0.000 0.891 315 S HN 0.734 nan 8.310 nan 0.000 0.442 316 N N -0.056 118.709 118.700 0.108 0.000 2.727 316 N HA -0.187 4.553 4.740 0.001 0.000 0.251 316 N C 0.516 176.073 175.510 0.080 0.000 1.040 316 N CA 0.546 53.652 53.050 0.094 0.000 0.712 316 N CB -1.533 36.996 38.487 0.071 0.000 0.912 316 N HN 0.925 nan 8.380 nan 0.000 0.545 317 G N -0.032 108.822 108.800 0.090 0.000 2.179 317 G HA2 -0.361 3.599 3.960 0.001 0.000 0.260 317 G HA3 -0.361 3.599 3.960 0.001 0.000 0.260 317 G C 0.700 175.646 174.900 0.077 0.000 0.977 317 G CA 0.822 45.967 45.100 0.074 0.000 0.641 317 G HN 0.594 nan 8.290 nan 0.000 0.533 318 R N 0.442 120.992 120.500 0.084 0.000 2.159 318 R HA 0.340 4.681 4.340 0.001 0.000 0.237 318 R C 1.757 178.108 176.300 0.085 0.000 1.131 318 R CA 2.223 58.373 56.100 0.082 0.000 0.982 318 R CB -0.289 30.065 30.300 0.090 0.000 0.868 318 R HN 1.963 nan 8.270 nan 0.000 0.453 319 G N -1.182 107.671 108.800 0.088 0.000 2.663 319 G HA2 -0.213 3.747 3.960 0.001 0.000 0.686 319 G HA3 -0.213 3.747 3.960 0.001 0.000 0.686 319 G C 0.479 175.389 174.900 0.016 0.000 1.288 319 G CA -0.288 44.854 45.100 0.071 0.000 0.836 319 G HN 0.282 nan 8.290 nan 0.000 0.584 320 I N -2.557 117.941 120.570 -0.120 0.000 2.614 320 I HA 0.029 4.200 4.170 0.001 0.000 0.258 320 I C 2.055 177.954 176.117 -0.363 0.000 1.189 320 I CA 1.401 62.523 61.300 -0.296 0.000 1.462 320 I CB -0.331 37.309 38.000 -0.600 0.000 1.092 320 I HN 0.530 nan 8.210 nan 0.000 0.442 321 Y N 1.356 121.571 120.300 -0.142 0.000 2.266 321 Y HA 0.115 4.666 4.550 0.001 0.000 0.294 321 Y C 2.658 178.533 175.900 -0.041 0.000 1.127 321 Y CA 0.627 58.625 58.100 -0.170 0.000 1.140 321 Y CB -0.101 38.197 38.460 -0.269 0.000 1.071 321 Y HN 0.013 nan 8.280 nan 0.000 0.525 322 E N 0.351 120.645 120.200 0.158 0.000 2.299 322 E HA 0.085 4.436 4.350 0.001 0.000 0.193 322 E C 0.984 177.652 176.600 0.112 0.000 0.998 322 E CA 0.489 56.960 56.400 0.119 0.000 0.851 322 E CB -0.109 29.650 29.700 0.099 0.000 0.795 322 E HN 0.349 nan 8.360 nan 0.000 0.492 323 G N 2.678 111.538 108.800 0.101 0.000 2.488 323 G HA2 0.368 4.329 3.960 0.001 0.000 0.318 323 G HA3 0.368 4.329 3.960 0.001 0.000 0.318 323 G C -2.513 172.462 174.900 0.124 0.000 1.188 323 G CA -1.150 44.018 45.100 0.113 0.000 0.944 323 G HN -0.129 nan 8.290 nan 0.000 0.495 324 P HA 0.310 nan 4.420 nan 0.000 0.272 324 P C 0.181 177.572 177.300 0.151 0.000 1.230 324 P CA 0.069 63.285 63.100 0.193 0.000 0.788 324 P CB 1.492 33.385 31.700 0.322 0.000 0.949 325 G N 0.196 109.075 108.800 0.132 0.000 3.015 325 G HA2 0.664 4.624 3.960 0.001 0.000 0.281 325 G HA3 0.664 4.624 3.960 0.001 0.000 0.281 325 G C -1.632 173.336 174.900 0.114 0.000 1.386 325 G CA -0.762 44.399 45.100 0.102 0.000 0.959 325 G HN 0.573 nan 8.290 nan 0.000 0.522 326 I N -0.632 119.978 120.570 0.067 0.000 2.785 326 I HA 0.664 4.834 4.170 0.001 0.000 0.302 326 I C -0.591 175.515 176.117 -0.019 0.000 1.069 326 I CA -0.730 60.592 61.300 0.038 0.000 1.045 326 I CB 2.338 40.341 38.000 0.005 0.000 1.236 326 I HN 0.400 nan 8.210 nan 0.000 0.429 327 S N 6.617 122.283 115.700 -0.056 0.000 2.478 327 S HA 0.625 5.096 4.470 0.001 0.000 0.312 327 S C -0.660 173.874 174.600 -0.110 0.000 1.094 327 S CA -0.569 57.608 58.200 -0.038 0.000 1.081 327 S CB 0.869 64.061 63.200 -0.014 0.000 1.007 327 S HN 0.281 nan 8.310 nan 0.000 0.475 328 I N 3.268 123.748 120.570 -0.149 0.000 2.562 328 I HA 0.477 4.647 4.170 0.001 0.000 0.301 328 I C 0.015 176.095 176.117 -0.061 0.000 1.003 328 I CA -0.747 60.375 61.300 -0.298 0.000 1.127 328 I CB 1.831 39.590 38.000 -0.402 0.000 1.304 328 I HN 0.469 nan 8.210 nan 0.000 0.446 329 K N 5.208 125.622 120.400 0.025 0.000 2.394 329 K HA 0.448 4.769 4.320 0.001 0.000 0.260 329 K C 0.839 177.423 176.600 -0.027 0.000 0.967 329 K CA -0.538 55.776 56.287 0.045 0.000 0.855 329 K CB 2.040 34.599 32.500 0.099 0.000 1.101 329 K HN 0.462 nan 8.250 nan 0.000 0.433 330 L N 1.251 122.392 121.223 -0.137 0.000 2.127 330 L HA -0.233 4.107 4.340 0.001 0.000 0.211 330 L C 2.300 178.806 176.870 -0.606 0.000 1.089 330 L CA 1.515 56.144 54.840 -0.352 0.000 0.757 330 L CB -0.456 41.333 42.059 -0.451 0.000 0.899 330 L HN 0.677 nan 8.230 nan 0.000 0.434 331 S N 0.054 115.459 115.700 -0.492 0.000 2.500 331 S HA -0.105 4.366 4.470 0.001 0.000 0.239 331 S C 1.835 176.427 174.600 -0.014 0.000 0.989 331 S CA 0.838 58.919 58.200 -0.198 0.000 0.951 331 S CB -0.160 63.135 63.200 0.157 0.000 0.759 331 S HN 0.370 nan 8.310 nan 0.000 0.523 332 A N 0.482 123.276 122.820 -0.044 0.000 2.195 332 A HA 0.528 4.849 4.320 0.001 0.000 0.210 332 A C 1.825 179.501 177.584 0.154 0.000 1.165 332 A CA 0.042 52.064 52.037 -0.025 0.000 0.806 332 A CB -0.231 18.564 19.000 -0.341 0.000 0.847 332 A HN 0.556 nan 8.150 nan 0.000 0.482 333 L N -1.467 119.824 121.223 0.114 0.000 2.640 333 L HA 0.255 4.596 4.340 0.001 0.000 0.230 333 L C 0.422 177.404 176.870 0.187 0.000 1.123 333 L CA 0.036 54.972 54.840 0.159 0.000 0.900 333 L CB 0.070 42.209 42.059 0.133 0.000 1.146 333 L HN 0.461 nan 8.230 nan 0.000 0.484 334 H N 0.688 119.798 119.070 0.068 0.000 2.759 334 H HA 0.357 4.914 4.556 0.001 0.000 0.354 334 H C -2.657 172.762 175.328 0.153 0.000 1.074 334 H CA -1.973 54.144 56.048 0.114 0.000 1.226 334 H CB 2.396 32.251 29.762 0.155 0.000 1.648 334 H HN -0.262 nan 8.280 nan 0.000 0.529 335 P HA 0.049 nan 4.420 nan 0.000 0.271 335 P C -0.508 176.838 177.300 0.076 0.000 1.220 335 P CA -0.029 63.047 63.100 -0.039 0.000 0.768 335 P CB 0.622 32.254 31.700 -0.114 0.000 0.848 336 R N 1.201 121.786 120.500 0.143 0.000 3.264 336 R HA -0.244 4.097 4.340 0.001 0.000 0.251 336 R C 0.666 177.118 176.300 0.254 0.000 0.971 336 R CA 0.425 56.623 56.100 0.164 0.000 0.658 336 R CB -3.119 27.244 30.300 0.105 0.000 1.095 336 R HN 0.638 nan 8.270 nan 0.000 0.443 337 Y N 1.543 121.951 120.300 0.179 0.000 2.256 337 Y HA -0.274 4.276 4.550 0.001 0.000 0.288 337 Y C 2.329 178.295 175.900 0.110 0.000 1.155 337 Y CA 2.075 60.288 58.100 0.187 0.000 1.203 337 Y CB -0.187 38.371 38.460 0.163 0.000 0.980 337 Y HN 0.454 nan 8.280 nan 0.000 0.530 338 S N 0.280 116.004 115.700 0.040 0.000 2.392 338 S HA -0.244 4.227 4.470 0.001 0.000 0.232 338 S C 1.663 176.201 174.600 -0.105 0.000 1.041 338 S CA 1.683 59.839 58.200 -0.073 0.000 1.026 338 S CB -0.444 62.770 63.200 0.023 0.000 0.845 338 S HN 0.629 nan 8.310 nan 0.000 0.465 339 R N 0.931 121.409 120.500 -0.037 0.000 2.565 339 R HA 0.506 4.846 4.340 0.001 0.000 0.347 339 R C 0.303 176.601 176.300 -0.005 0.000 1.010 339 R CA 0.269 56.353 56.100 -0.027 0.000 1.126 339 R CB 0.509 30.812 30.300 0.005 0.000 1.331 339 R HN 0.441 nan 8.270 nan 0.000 0.552 340 A N 1.637 124.455 122.820 -0.003 0.000 2.483 340 A HA 0.070 4.391 4.320 0.001 0.000 0.238 340 A C 0.325 177.913 177.584 0.007 0.000 1.070 340 A CA 0.203 52.277 52.037 0.061 0.000 0.770 340 A CB 0.423 19.503 19.000 0.134 0.000 1.008 340 A HN 0.111 nan 8.150 nan 0.000 0.497 341 Q N -0.084 119.745 119.800 0.048 0.000 2.193 341 Q HA 0.185 4.525 4.340 0.001 0.000 0.246 341 Q C 0.473 176.513 176.000 0.067 0.000 0.959 341 Q CA -0.457 55.382 55.803 0.060 0.000 0.904 341 Q CB 0.848 29.633 28.738 0.078 0.000 1.238 341 Q HN 0.857 nan 8.270 nan 0.000 0.469 342 Y N 1.990 122.279 120.300 -0.019 0.000 2.070 342 Y HA -0.290 4.261 4.550 0.001 0.000 0.280 342 Y C 1.493 177.388 175.900 -0.007 0.000 1.148 342 Y CA 2.364 60.453 58.100 -0.018 0.000 1.125 342 Y CB 0.142 38.589 38.460 -0.021 0.000 0.975 342 Y HN 0.652 nan 8.280 nan 0.000 0.492 343 D N -0.137 120.362 120.400 0.164 0.000 2.123 343 D HA -0.199 4.442 4.640 0.001 0.000 0.196 343 D C 2.248 178.540 176.300 -0.013 0.000 0.992 343 D CA 1.565 55.604 54.000 0.065 0.000 0.833 343 D CB -0.352 40.527 40.800 0.132 0.000 0.954 343 D HN 0.232 nan 8.370 nan 0.000 0.455 344 R N 0.580 121.097 120.500 0.029 0.000 2.075 344 R HA -0.066 4.275 4.340 0.001 0.000 0.232 344 R C 2.272 178.570 176.300 -0.003 0.000 1.126 344 R CA 0.649 56.793 56.100 0.074 0.000 0.963 344 R CB -0.571 29.824 30.300 0.158 0.000 0.858 344 R HN 0.001 nan 8.270 nan 0.000 0.435 345 V N 0.274 120.075 119.914 -0.188 0.000 2.295 345 V HA -0.271 3.850 4.120 0.001 0.000 0.246 345 V C 2.259 178.254 176.094 -0.164 0.000 1.049 345 V CA 1.696 63.790 62.300 -0.342 0.000 1.024 345 V CB -0.376 31.296 31.823 -0.252 0.000 0.648 345 V HN 0.322 nan 8.190 nan 0.000 0.447 346 M N -0.537 118.923 119.600 -0.234 0.000 2.159 346 M HA -0.160 4.321 4.480 0.001 0.000 0.263 346 M C 2.128 178.423 176.300 -0.009 0.000 1.063 346 M CA 1.610 56.798 55.300 -0.187 0.000 1.110 346 M CB -1.205 31.139 32.600 -0.426 0.000 1.374 346 M HN 0.459 nan 8.290 nan 0.000 0.411 347 E N -0.296 119.901 120.200 -0.005 0.000 2.107 347 E HA -0.167 4.184 4.350 0.001 0.000 0.191 347 E C 1.687 178.347 176.600 0.101 0.000 0.982 347 E CA 1.146 57.580 56.400 0.057 0.000 0.809 347 E CB 0.118 29.852 29.700 0.056 0.000 0.756 347 E HN 0.651 nan 8.360 nan 0.000 0.459 348 E N 0.050 120.330 120.200 0.135 0.000 2.306 348 E HA 0.090 4.441 4.350 0.001 0.000 0.201 348 E C 2.095 178.810 176.600 0.193 0.000 0.874 348 E CA -0.154 56.356 56.400 0.182 0.000 0.972 348 E CB 0.104 29.967 29.700 0.272 0.000 0.957 348 E HN 0.056 nan 8.360 nan 0.000 0.492 349 L N 0.736 122.069 121.223 0.182 0.000 2.007 349 L HA -0.119 4.221 4.340 0.001 0.000 0.205 349 L C 2.507 179.440 176.870 0.106 0.000 1.073 349 L CA 1.380 56.305 54.840 0.142 0.000 0.744 349 L CB -0.256 41.821 42.059 0.031 0.000 0.898 349 L HN 0.167 nan 8.230 nan 0.000 0.435 350 Y N 1.354 121.656 120.300 0.003 0.000 2.030 350 Y HA -0.303 4.248 4.550 0.001 0.000 0.272 350 Y C -0.550 175.368 175.900 0.029 0.000 1.185 350 Y CA 2.482 60.587 58.100 0.009 0.000 1.120 350 Y CB -1.486 36.965 38.460 -0.015 0.000 0.955 350 Y HN 0.209 nan 8.280 nan 0.000 0.495 351 P HA -0.192 nan 4.420 nan 0.000 0.217 351 P C 1.174 178.392 177.300 -0.137 0.000 1.148 351 P CA 2.072 65.093 63.100 -0.132 0.000 0.828 351 P CB -0.038 31.669 31.700 0.011 0.000 0.783 352 R N -0.981 119.480 120.500 -0.064 0.000 2.073 352 R HA 0.017 4.357 4.340 0.001 0.000 0.229 352 R C 2.321 178.581 176.300 -0.067 0.000 1.120 352 R CA 0.928 57.015 56.100 -0.022 0.000 0.967 352 R CB -1.311 29.018 30.300 0.049 0.000 0.862 352 R HN 0.154 nan 8.270 nan 0.000 0.436 353 L N 0.541 121.690 121.223 -0.123 0.000 1.994 353 L HA -0.225 4.116 4.340 0.001 0.000 0.208 353 L C 2.246 179.000 176.870 -0.192 0.000 1.071 353 L CA 1.736 56.499 54.840 -0.128 0.000 0.745 353 L CB -0.392 41.612 42.059 -0.092 0.000 0.892 353 L HN 0.224 nan 8.230 nan 0.000 0.431 354 K N -0.612 119.548 120.400 -0.400 0.000 2.020 354 K HA -0.270 4.050 4.320 0.001 0.000 0.212 354 K C 2.293 178.790 176.600 -0.171 0.000 1.050 354 K CA 2.123 58.207 56.287 -0.338 0.000 0.929 354 K CB -0.249 31.948 32.500 -0.506 0.000 0.714 354 K HN 0.231 nan 8.250 nan 0.000 0.443 355 S N 0.556 116.168 115.700 -0.146 0.000 2.365 355 S HA -0.161 4.310 4.470 0.001 0.000 0.225 355 S C 1.952 176.515 174.600 -0.062 0.000 1.039 355 S CA 1.559 59.712 58.200 -0.079 0.000 1.033 355 S CB -0.306 62.867 63.200 -0.045 0.000 0.887 355 S HN 0.362 nan 8.310 nan 0.000 0.447 356 L N 0.474 121.664 121.223 -0.055 0.000 2.141 356 L HA -0.059 4.281 4.340 0.001 0.000 0.209 356 L C 2.737 179.569 176.870 -0.063 0.000 1.094 356 L CA 1.467 56.279 54.840 -0.047 0.000 0.763 356 L CB -0.834 41.197 42.059 -0.047 0.000 0.908 356 L HN 0.357 nan 8.230 nan 0.000 0.437 357 T N -0.179 114.339 114.554 -0.061 0.000 2.857 357 T HA -0.116 4.234 4.350 0.001 0.000 0.266 357 T C 1.867 176.482 174.700 -0.143 0.000 1.048 357 T CA 0.868 62.948 62.100 -0.033 0.000 1.139 357 T CB -0.107 68.776 68.868 0.026 0.000 0.874 357 T HN 0.035 nan 8.240 nan 0.000 0.455 358 L N 0.861 121.996 121.223 -0.146 0.000 2.083 358 L HA 0.045 4.385 4.340 0.001 0.000 0.209 358 L C 2.162 178.901 176.870 -0.219 0.000 1.083 358 L CA 1.135 55.855 54.840 -0.200 0.000 0.752 358 L CB -0.753 41.228 42.059 -0.130 0.000 0.899 358 L HN 0.205 nan 8.230 nan 0.000 0.433 359 L N -0.773 120.366 121.223 -0.139 0.000 2.141 359 L HA -0.053 4.287 4.340 0.001 0.000 0.209 359 L C 2.432 179.257 176.870 -0.075 0.000 1.094 359 L CA 1.883 56.666 54.840 -0.095 0.000 0.763 359 L CB -0.924 41.086 42.059 -0.081 0.000 0.908 359 L HN 0.185 nan 8.230 nan 0.000 0.437 360 A N -0.332 122.411 122.820 -0.129 0.000 1.898 360 A HA -0.209 4.112 4.320 0.001 0.000 0.216 360 A C 2.546 179.976 177.584 -0.257 0.000 1.181 360 A CA 1.571 53.562 52.037 -0.077 0.000 0.620 360 A CB -0.657 18.366 19.000 0.039 0.000 0.819 360 A HN 0.471 nan 8.150 nan 0.000 0.442 361 R N -0.229 119.796 120.500 -0.791 0.000 2.096 361 R HA -0.159 4.181 4.340 0.001 0.000 0.235 361 R C 2.160 178.081 176.300 -0.632 0.000 1.127 361 R CA 1.801 57.051 56.100 -1.416 0.000 0.968 361 R CB -0.357 28.967 30.300 -1.627 0.000 0.861 361 R HN 0.706 nan 8.270 nan 0.000 0.440 362 Q N -1.080 118.488 119.800 -0.388 0.000 2.226 362 Q HA -0.181 4.159 4.340 0.001 0.000 0.204 362 Q C 0.994 176.813 176.000 -0.302 0.000 0.975 362 Q CA 1.541 57.158 55.803 -0.310 0.000 0.866 362 Q CB 0.059 28.622 28.738 -0.291 0.000 0.915 362 Q HN 0.474 nan 8.270 nan 0.000 0.440 363 Y N -0.520 119.683 120.300 -0.161 0.000 2.458 363 Y HA 0.045 4.595 4.550 0.001 0.000 0.256 363 Y C -0.065 175.832 175.900 -0.005 0.000 1.159 363 Y CA -0.075 57.980 58.100 -0.075 0.000 1.261 363 Y CB 0.733 39.145 38.460 -0.080 0.000 1.119 363 Y HN 0.022 nan 8.280 nan 0.000 0.524 364 D N 1.314 121.792 120.400 0.130 0.000 2.705 364 D HA -0.199 4.442 4.640 0.001 0.000 0.240 364 D C -0.655 175.838 176.300 0.322 0.000 1.137 364 D CA 0.767 54.944 54.000 0.295 0.000 0.677 364 D CB -1.206 39.729 40.800 0.224 0.000 1.049 364 D HN 0.538 nan 8.370 nan 0.000 0.427 365 I N -2.844 117.941 120.570 0.358 0.000 2.740 365 I HA 0.789 4.959 4.170 0.001 0.000 0.303 365 I C 0.973 177.264 176.117 0.289 0.000 1.044 365 I CA -0.956 60.487 61.300 0.238 0.000 1.064 365 I CB 2.149 40.239 38.000 0.149 0.000 1.249 365 I HN 0.032 nan 8.210 nan 0.000 0.433 366 G N 4.338 113.196 108.800 0.095 0.000 2.442 366 G HA2 0.468 4.429 3.960 0.001 0.000 0.249 366 G HA3 0.468 4.429 3.960 0.001 0.000 0.249 366 G C -0.857 174.098 174.900 0.092 0.000 1.263 366 G CA -0.478 44.628 45.100 0.009 0.000 0.846 366 G HN 0.785 nan 8.290 nan 0.000 0.555 367 I N 2.267 122.905 120.570 0.113 0.000 2.411 367 I HA 0.290 4.461 4.170 0.001 0.000 0.284 367 I C -0.580 175.572 176.117 0.059 0.000 1.012 367 I CA -0.977 60.377 61.300 0.090 0.000 1.119 367 I CB 1.093 39.171 38.000 0.130 0.000 1.261 367 I HN 0.439 nan 8.210 nan 0.000 0.448 368 N N 8.079 126.800 118.700 0.036 0.000 2.430 368 N HA 0.395 5.136 4.740 0.001 0.000 0.292 368 N C -1.079 174.453 175.510 0.036 0.000 1.051 368 N CA -0.471 52.609 53.050 0.051 0.000 0.917 368 N CB 1.626 40.150 38.487 0.061 0.000 1.164 368 N HN 0.597 nan 8.380 nan 0.000 0.484 369 I N 2.810 123.415 120.570 0.058 0.000 2.287 369 I HA 0.079 4.249 4.170 0.001 0.000 0.290 369 I C 0.013 176.080 176.117 -0.083 0.000 1.069 369 I CA -0.687 60.626 61.300 0.023 0.000 1.237 369 I CB 0.541 38.630 38.000 0.148 0.000 1.418 369 I HN 0.352 nan 8.210 nan 0.000 0.481 370 D N 5.046 125.436 120.400 -0.016 0.000 2.419 370 D HA 0.234 4.874 4.640 0.001 0.000 0.236 370 D C 0.161 176.414 176.300 -0.078 0.000 1.165 370 D CA 0.312 54.313 54.000 0.001 0.000 0.882 370 D CB 1.002 41.876 40.800 0.123 0.000 1.201 370 D HN 0.562 nan 8.370 nan 0.000 0.443 371 A N 1.856 124.630 122.820 -0.077 0.000 2.305 371 A HA 0.499 4.820 4.320 0.001 0.000 0.322 371 A C 0.285 177.866 177.584 -0.005 0.000 1.187 371 A CA -0.477 51.505 52.037 -0.092 0.000 0.825 371 A CB 0.997 19.923 19.000 -0.122 0.000 1.164 371 A HN 0.552 nan 8.150 nan 0.000 0.498 372 E N 0.550 120.698 120.200 -0.087 0.000 3.508 372 E HA 0.311 4.661 4.350 0.001 0.000 0.199 372 E C -0.752 175.538 176.600 -0.517 0.000 0.811 372 E CA -0.793 55.374 56.400 -0.388 0.000 1.314 372 E CB 0.133 29.740 29.700 -0.155 0.000 1.856 372 E HN 0.770 nan 8.360 nan 0.000 0.373 373 E N 0.679 120.602 120.200 -0.462 0.000 2.437 373 E HA 0.021 4.372 4.350 0.001 0.000 0.263 373 E C 0.356 176.890 176.600 -0.111 0.000 1.030 373 E CA 0.452 56.690 56.400 -0.269 0.000 0.934 373 E CB 0.401 30.008 29.700 -0.156 0.000 0.943 373 E HN 0.540 nan 8.360 nan 0.000 0.444 374 A N 3.037 125.823 122.820 -0.057 0.000 1.933 374 A HA -0.212 4.109 4.320 0.001 0.000 0.218 374 A C 1.481 179.050 177.584 -0.025 0.000 1.175 374 A CA 1.748 53.778 52.037 -0.012 0.000 0.628 374 A CB -0.597 18.393 19.000 -0.017 0.000 0.814 374 A HN 0.762 nan 8.150 nan 0.000 0.444 375 D N -1.319 119.049 120.400 -0.052 0.000 2.378 375 D HA -0.081 4.560 4.640 0.001 0.000 0.227 375 D C 1.209 177.462 176.300 -0.080 0.000 1.012 375 D CA 0.349 54.312 54.000 -0.061 0.000 0.905 375 D CB -0.233 40.525 40.800 -0.072 0.000 0.895 375 D HN 0.300 nan 8.370 nan 0.000 0.532 376 R N -0.333 120.126 120.500 -0.067 0.000 2.437 376 R HA 0.199 4.540 4.340 0.001 0.000 0.257 376 R C 1.609 177.942 176.300 0.055 0.000 0.927 376 R CA -0.258 55.800 56.100 -0.070 0.000 1.078 376 R CB -0.163 30.088 30.300 -0.082 0.000 1.161 376 R HN 0.203 nan 8.270 nan 0.000 0.529 377 L N 1.537 122.791 121.223 0.052 0.000 2.027 377 L HA -0.071 4.269 4.340 0.001 0.000 0.206 377 L C 2.012 178.947 176.870 0.109 0.000 1.074 377 L CA 1.926 56.828 54.840 0.104 0.000 0.745 377 L CB -0.116 41.994 42.059 0.086 0.000 0.898 377 L HN -0.050 nan 8.230 nan 0.000 0.433 378 E N -0.169 120.060 120.200 0.050 0.000 2.038 378 E HA -0.265 4.086 4.350 0.001 0.000 0.195 378 E C 2.234 178.873 176.600 0.065 0.000 1.000 378 E CA 1.818 58.233 56.400 0.025 0.000 0.803 378 E CB -0.569 29.129 29.700 -0.003 0.000 0.750 378 E HN 0.541 nan 8.360 nan 0.000 0.448 379 I N 1.344 121.967 120.570 0.088 0.000 2.286 379 I HA -0.240 3.930 4.170 0.001 0.000 0.248 379 I C 2.390 178.617 176.117 0.184 0.000 1.115 379 I CA 1.621 63.001 61.300 0.133 0.000 1.392 379 I CB -0.466 37.593 38.000 0.099 0.000 1.065 379 I HN 0.044 nan 8.210 nan 0.000 0.418 380 S N 0.127 115.970 115.700 0.238 0.000 2.399 380 S HA -0.161 4.309 4.470 0.001 0.000 0.231 380 S C 2.034 176.816 174.600 0.305 0.000 1.022 380 S CA 1.347 59.744 58.200 0.329 0.000 0.983 380 S CB -1.012 62.424 63.200 0.394 0.000 0.803 380 S HN 0.526 nan 8.310 nan 0.000 0.480 381 L N 1.125 122.467 121.223 0.199 0.000 2.109 381 L HA -0.040 4.301 4.340 0.001 0.000 0.207 381 L C 2.397 179.296 176.870 0.048 0.000 1.086 381 L CA 1.316 56.184 54.840 0.046 0.000 0.760 381 L CB -0.640 41.356 42.059 -0.105 0.000 0.910 381 L HN 0.258 nan 8.230 nan 0.000 0.437 382 D N 0.331 120.777 120.400 0.077 0.000 2.117 382 D HA -0.139 4.501 4.640 0.001 0.000 0.197 382 D C 2.374 178.714 176.300 0.067 0.000 0.987 382 D CA 1.190 55.246 54.000 0.093 0.000 0.829 382 D CB -0.054 40.852 40.800 0.177 0.000 0.961 382 D HN 0.266 nan 8.370 nan 0.000 0.460 383 L N 0.419 121.705 121.223 0.104 0.000 2.141 383 L HA -0.079 4.262 4.340 0.001 0.000 0.209 383 L C 2.518 179.502 176.870 0.190 0.000 1.094 383 L CA 0.366 55.297 54.840 0.152 0.000 0.763 383 L CB -0.128 42.065 42.059 0.224 0.000 0.908 383 L HN 0.087 nan 8.230 nan 0.000 0.437 384 L N 0.010 121.314 121.223 0.134 0.000 2.005 384 L HA -0.226 4.114 4.340 0.001 0.000 0.207 384 L C 2.582 179.515 176.870 0.106 0.000 1.072 384 L CA 1.753 56.630 54.840 0.061 0.000 0.744 384 L CB -0.192 41.736 42.059 -0.218 0.000 0.895 384 L HN 0.324 nan 8.230 nan 0.000 0.433 385 E N 0.513 120.801 120.200 0.146 0.000 2.065 385 E HA -0.314 4.037 4.350 0.001 0.000 0.201 385 E C 2.225 178.991 176.600 0.276 0.000 1.016 385 E CA 1.976 58.520 56.400 0.241 0.000 0.818 385 E CB -0.137 29.702 29.700 0.231 0.000 0.749 385 E HN 0.213 nan 8.360 nan 0.000 0.453 386 K N -0.384 120.091 120.400 0.124 0.000 2.032 386 K HA -0.175 4.146 4.320 0.001 0.000 0.209 386 K C 2.237 178.975 176.600 0.231 0.000 1.048 386 K CA 1.360 57.668 56.287 0.036 0.000 0.927 386 K CB -0.346 31.907 32.500 -0.412 0.000 0.712 386 K HN 0.206 nan 8.250 nan 0.000 0.441 387 L N 1.213 122.635 121.223 0.332 0.000 2.042 387 L HA -0.229 4.111 4.340 0.001 0.000 0.210 387 L C 2.172 179.172 176.870 0.216 0.000 1.076 387 L CA 1.684 56.746 54.840 0.369 0.000 0.749 387 L CB -0.626 41.616 42.059 0.305 0.000 0.893 387 L HN 0.246 nan 8.230 nan 0.000 0.432 388 C N -0.929 118.453 119.300 0.138 0.000 2.430 388 C HA -0.103 4.358 4.460 0.001 0.000 0.288 388 C C 1.942 176.795 174.990 -0.228 0.000 1.448 388 C CA 0.414 59.397 59.018 -0.059 0.000 1.784 388 C CB -1.704 25.936 27.740 -0.166 0.000 1.776 388 C HN 0.492 nan 8.230 nan 0.000 0.547 389 F N -0.043 119.948 119.950 0.069 0.000 2.647 389 F HA 0.237 4.765 4.527 0.001 0.000 0.300 389 F C 0.838 176.681 175.800 0.071 0.000 1.106 389 F CA -0.008 58.025 58.000 0.055 0.000 1.313 389 F CB -0.048 38.972 39.000 0.034 0.000 1.007 389 F HN 0.011 nan 8.300 nan 0.000 0.536 390 E N 1.759 122.080 120.200 0.202 0.000 2.217 390 E HA 0.082 4.432 4.350 0.001 0.000 0.279 390 E C -1.571 175.093 176.600 0.106 0.000 1.068 390 E CA -1.914 54.586 56.400 0.166 0.000 0.882 390 E CB 0.914 30.708 29.700 0.157 0.000 1.039 390 E HN 0.081 nan 8.360 nan 0.000 0.418 391 P HA -0.211 nan 4.420 nan 0.000 0.217 391 P C 0.672 177.995 177.300 0.040 0.000 1.158 391 P CA 1.427 64.566 63.100 0.065 0.000 0.887 391 P CB 0.326 32.061 31.700 0.058 0.000 0.792 392 E N -1.313 118.903 120.200 0.027 0.000 2.409 392 E HA -0.065 4.285 4.350 0.001 0.000 0.198 392 E C 1.438 178.028 176.600 -0.016 0.000 1.024 392 E CA 0.485 56.880 56.400 -0.008 0.000 0.861 392 E CB -0.379 29.304 29.700 -0.029 0.000 0.788 392 E HN 0.299 nan 8.360 nan 0.000 0.521 393 L N -0.083 121.159 121.223 0.031 0.000 2.693 393 L HA 0.270 4.610 4.340 0.001 0.000 0.235 393 L C 0.706 177.643 176.870 0.112 0.000 1.127 393 L CA -0.615 54.275 54.840 0.084 0.000 0.914 393 L CB 0.312 42.444 42.059 0.121 0.000 1.193 393 L HN -0.042 nan 8.230 nan 0.000 0.502 394 A N 0.207 123.064 122.820 0.061 0.000 2.511 394 A HA 0.415 4.736 4.320 0.001 0.000 0.242 394 A C 1.430 179.056 177.584 0.070 0.000 1.069 394 A CA 0.841 52.903 52.037 0.042 0.000 0.763 394 A CB -0.081 18.936 19.000 0.027 0.000 1.001 394 A HN 0.565 nan 8.150 nan 0.000 0.498 395 G N 0.456 109.290 108.800 0.058 0.000 2.225 395 G HA2 -0.269 3.692 3.960 0.001 0.000 0.254 395 G HA3 -0.269 3.692 3.960 0.001 0.000 0.254 395 G C -0.012 174.969 174.900 0.135 0.000 0.988 395 G CA 0.518 45.661 45.100 0.071 0.000 0.625 395 G HN 1.336 nan 8.290 nan 0.000 0.527 396 W N 2.222 123.492 121.300 -0.050 0.000 2.391 396 W HA 0.726 5.387 4.660 0.001 0.000 0.311 396 W C 0.282 176.761 176.519 -0.067 0.000 1.087 396 W CA -0.921 56.391 57.345 -0.055 0.000 1.209 396 W CB 0.742 30.172 29.460 -0.050 0.000 1.273 396 W HN 0.002 nan 8.180 nan 0.000 0.482 397 N N 3.690 122.000 118.700 -0.650 0.000 2.328 397 N HA 0.089 4.829 4.740 0.001 0.000 0.247 397 N C 1.011 175.942 175.510 -0.965 0.000 1.165 397 N CA 0.100 52.784 53.050 -0.610 0.000 0.873 397 N CB 1.081 39.349 38.487 -0.364 0.000 1.125 397 N HN 0.719 nan 8.380 nan 0.000 0.513 398 G N 0.309 107.955 108.800 -1.923 0.000 3.088 398 G HA2 0.128 4.088 3.960 0.001 0.000 0.212 398 G HA3 0.128 4.088 3.960 0.001 0.000 0.212 398 G C 0.520 174.937 174.900 -0.804 0.000 1.173 398 G CA -0.175 43.871 45.100 -1.758 0.000 0.779 398 G HN 0.222 nan 8.290 nan 0.000 0.540 399 I N 1.958 122.252 120.570 -0.459 0.000 2.379 399 I HA 0.337 4.508 4.170 0.001 0.000 0.290 399 I C 0.870 176.962 176.117 -0.043 0.000 1.063 399 I CA -0.312 60.943 61.300 -0.075 0.000 1.351 399 I CB 1.178 39.193 38.000 0.024 0.000 1.410 399 I HN 0.018 nan 8.210 nan 0.000 0.505 400 G N 5.934 114.755 108.800 0.036 0.000 2.400 400 G HA2 0.641 4.602 3.960 0.001 0.000 0.333 400 G HA3 0.641 4.602 3.960 0.001 0.000 0.333 400 G C -1.553 173.473 174.900 0.211 0.000 1.143 400 G CA -0.278 44.871 45.100 0.082 0.000 0.914 400 G HN 0.383 nan 8.290 nan 0.000 0.480 401 F N 1.954 121.911 119.950 0.013 0.000 2.574 401 F HA 0.530 5.058 4.527 0.001 0.000 0.313 401 F C -0.483 175.335 175.800 0.031 0.000 1.130 401 F CA -0.787 57.234 58.000 0.037 0.000 0.936 401 F CB 2.281 41.312 39.000 0.051 0.000 1.219 401 F HN 0.391 nan 8.300 nan 0.000 0.445 402 V N 6.653 126.315 119.914 -0.419 0.000 2.509 402 V HA 0.484 4.605 4.120 0.001 0.000 0.284 402 V C 0.014 175.931 176.094 -0.294 0.000 1.047 402 V CA -0.595 61.546 62.300 -0.265 0.000 0.952 402 V CB 1.376 33.077 31.823 -0.203 0.000 0.988 402 V HN 0.606 nan 8.190 nan 0.000 0.469 403 I N 1.866 122.391 120.570 -0.075 0.000 2.498 403 I HA 0.632 4.802 4.170 0.001 0.000 0.290 403 I C -0.660 175.468 176.117 0.018 0.000 1.032 403 I CA -0.882 60.429 61.300 0.017 0.000 1.073 403 I CB 1.909 39.979 38.000 0.117 0.000 1.251 403 I HN 0.481 nan 8.210 nan 0.000 0.426 404 Q N 4.091 123.924 119.800 0.054 0.000 2.322 404 Q HA 0.479 4.820 4.340 0.001 0.000 0.256 404 Q C 0.892 176.992 176.000 0.165 0.000 0.960 404 Q CA -0.339 55.487 55.803 0.040 0.000 0.934 404 Q CB 2.079 30.842 28.738 0.041 0.000 1.200 404 Q HN 0.896 nan 8.270 nan 0.000 0.435 405 A N 3.158 126.071 122.820 0.156 0.000 2.121 405 A HA -0.163 4.157 4.320 0.001 0.000 0.218 405 A C 1.189 179.046 177.584 0.456 0.000 1.154 405 A CA 0.821 53.018 52.037 0.266 0.000 0.679 405 A CB -0.344 18.819 19.000 0.271 0.000 0.795 405 A HN 0.852 nan 8.150 nan 0.000 0.458 406 Y N -0.226 120.258 120.300 0.307 0.000 2.578 406 Y HA 0.265 4.816 4.550 0.001 0.000 0.297 406 Y C 0.488 176.570 175.900 0.304 0.000 1.176 406 Y CA -0.741 57.599 58.100 0.401 0.000 1.315 406 Y CB -1.304 37.359 38.460 0.339 0.000 1.031 406 Y HN 0.364 nan 8.280 nan 0.000 0.524 407 Q N 1.161 121.294 119.800 0.555 0.000 2.230 407 Q HA 0.196 4.537 4.340 0.001 0.000 0.248 407 Q C 0.409 176.449 176.000 0.067 0.000 0.915 407 Q CA -0.444 55.472 55.803 0.189 0.000 0.900 407 Q CB 1.664 30.540 28.738 0.231 0.000 1.229 407 Q HN 0.253 nan 8.270 nan 0.000 0.439 408 K N 1.031 121.344 120.400 -0.145 0.000 2.366 408 K HA -0.066 4.255 4.320 0.001 0.000 0.198 408 K C 1.505 178.136 176.600 0.053 0.000 1.044 408 K CA 0.837 57.063 56.287 -0.101 0.000 0.973 408 K CB 0.236 32.621 32.500 -0.191 0.000 0.767 408 K HN 0.323 nan 8.250 nan 0.000 0.475 409 R N -0.177 120.358 120.500 0.058 0.000 2.240 409 R HA 0.029 4.369 4.340 0.001 0.000 0.203 409 R C 2.123 178.491 176.300 0.113 0.000 1.011 409 R CA 0.268 56.413 56.100 0.076 0.000 1.007 409 R CB -0.510 29.827 30.300 0.061 0.000 0.911 409 R HN 0.203 nan 8.270 nan 0.000 0.468 410 C N 1.550 120.937 119.300 0.145 0.000 2.363 410 C HA -0.116 4.345 4.460 0.001 0.000 0.274 410 C C -0.561 174.508 174.990 0.131 0.000 1.183 410 C CA 1.241 60.352 59.018 0.155 0.000 1.771 410 C CB -0.841 27.008 27.740 0.182 0.000 2.059 410 C HN 0.310 nan 8.230 nan 0.000 0.455 411 P HA -0.068 nan 4.420 nan 0.000 0.218 411 P C 1.570 178.928 177.300 0.096 0.000 1.148 411 P CA 1.243 64.402 63.100 0.099 0.000 0.822 411 P CB -0.247 31.510 31.700 0.095 0.000 0.784 412 L N -1.268 120.015 121.223 0.100 0.000 2.156 412 L HA -0.052 4.289 4.340 0.001 0.000 0.208 412 L C 2.372 179.322 176.870 0.133 0.000 1.095 412 L CA 1.388 56.287 54.840 0.098 0.000 0.770 412 L CB -1.744 40.362 42.059 0.078 0.000 0.914 412 L HN -0.087 nan 8.230 nan 0.000 0.439 413 V N -0.060 119.941 119.914 0.146 0.000 2.515 413 V HA -0.239 3.882 4.120 0.001 0.000 0.250 413 V C 2.489 178.719 176.094 0.226 0.000 1.058 413 V CA 1.250 63.673 62.300 0.205 0.000 1.064 413 V CB -0.219 31.730 31.823 0.209 0.000 0.675 413 V HN 0.273 nan 8.190 nan 0.000 0.461 414 I N 0.048 120.709 120.570 0.151 0.000 2.252 414 I HA -0.204 3.967 4.170 0.001 0.000 0.245 414 I C 2.257 178.422 176.117 0.080 0.000 1.102 414 I CA 1.438 62.800 61.300 0.104 0.000 1.385 414 I CB -0.415 37.628 38.000 0.071 0.000 1.064 414 I HN 0.307 nan 8.210 nan 0.000 0.414 415 D N 0.061 120.518 120.400 0.094 0.000 2.117 415 D HA -0.247 4.394 4.640 0.001 0.000 0.197 415 D C 1.902 178.247 176.300 0.075 0.000 0.987 415 D CA 1.404 55.447 54.000 0.073 0.000 0.829 415 D CB -0.382 40.466 40.800 0.081 0.000 0.961 415 D HN 0.412 nan 8.370 nan 0.000 0.460 416 Y N 1.450 121.764 120.300 0.024 0.000 2.200 416 Y HA -0.101 4.450 4.550 0.001 0.000 0.290 416 Y C 2.128 178.030 175.900 0.004 0.000 1.137 416 Y CA 1.167 59.276 58.100 0.016 0.000 1.163 416 Y CB -0.453 38.018 38.460 0.018 0.000 0.988 416 Y HN -0.111 nan 8.280 nan 0.000 0.518 417 L N -0.177 120.918 121.223 -0.214 0.000 2.083 417 L HA -0.213 4.128 4.340 0.001 0.000 0.209 417 L C 2.449 179.177 176.870 -0.236 0.000 1.083 417 L CA 1.437 56.097 54.840 -0.299 0.000 0.752 417 L CB -0.552 41.476 42.059 -0.052 0.000 0.899 417 L HN 0.287 nan 8.230 nan 0.000 0.433 418 I N 0.061 120.554 120.570 -0.128 0.000 2.286 418 I HA -0.314 3.857 4.170 0.001 0.000 0.248 418 I C 2.153 178.201 176.117 -0.114 0.000 1.115 418 I CA 1.617 62.864 61.300 -0.089 0.000 1.392 418 I CB -0.262 37.715 38.000 -0.038 0.000 1.065 418 I HN 0.308 nan 8.210 nan 0.000 0.418 419 D N 0.698 121.009 120.400 -0.148 0.000 2.149 419 D HA -0.187 4.453 4.640 0.001 0.000 0.201 419 D C 2.052 178.253 176.300 -0.166 0.000 0.972 419 D CA 0.749 54.674 54.000 -0.125 0.000 0.835 419 D CB 0.106 40.854 40.800 -0.087 0.000 0.966 419 D HN 0.165 nan 8.370 nan 0.000 0.476 420 L N 0.352 121.375 121.223 -0.333 0.000 2.056 420 L HA 0.069 4.409 4.340 0.001 0.000 0.207 420 L C 2.125 178.874 176.870 -0.202 0.000 1.078 420 L CA 2.021 56.687 54.840 -0.291 0.000 0.749 420 L CB -0.918 40.827 42.059 -0.524 0.000 0.901 420 L HN 0.068 nan 8.230 nan 0.000 0.433 421 A N -1.192 121.513 122.820 -0.193 0.000 1.877 421 A HA -0.200 4.121 4.320 0.001 0.000 0.216 421 A C 2.257 179.769 177.584 -0.119 0.000 1.186 421 A CA 2.377 54.325 52.037 -0.149 0.000 0.620 421 A CB -1.295 17.639 19.000 -0.111 0.000 0.822 421 A HN 0.529 nan 8.150 nan 0.000 0.443 422 T N -0.390 114.111 114.554 -0.089 0.000 2.674 422 T HA -0.147 4.203 4.350 0.001 0.000 0.265 422 T C 2.096 176.774 174.700 -0.037 0.000 1.039 422 T CA 1.565 63.633 62.100 -0.054 0.000 1.150 422 T CB -0.249 68.598 68.868 -0.035 0.000 0.864 422 T HN 0.481 nan 8.240 nan 0.000 0.427 423 R N 1.260 121.754 120.500 -0.010 0.000 2.096 423 R HA -0.049 4.291 4.340 0.001 0.000 0.235 423 R C 2.666 178.981 176.300 0.024 0.000 1.127 423 R CA 1.634 57.787 56.100 0.090 0.000 0.968 423 R CB -0.291 30.142 30.300 0.221 0.000 0.861 423 R HN 0.468 nan 8.270 nan 0.000 0.440 424 S N 0.428 115.975 115.700 -0.255 0.000 2.631 424 S HA 0.065 4.536 4.470 0.001 0.000 0.217 424 S C 0.026 174.433 174.600 -0.322 0.000 0.958 424 S CA -0.399 57.402 58.200 -0.665 0.000 0.920 424 S CB 0.140 62.757 63.200 -0.972 0.000 0.776 424 S HN 0.166 nan 8.310 nan 0.000 0.517 425 R N 1.476 121.876 120.500 -0.167 0.000 3.059 425 R HA -0.179 4.162 4.340 0.001 0.000 0.251 425 R C -0.095 176.142 176.300 -0.105 0.000 0.886 425 R CA 1.203 57.242 56.100 -0.101 0.000 0.634 425 R CB -2.190 28.072 30.300 -0.063 0.000 1.282 425 R HN 0.931 nan 8.270 nan 0.000 0.487 426 R N -1.074 119.360 120.500 -0.110 0.000 2.741 426 R HA 0.532 4.873 4.340 0.001 0.000 0.274 426 R C -1.195 175.053 176.300 -0.087 0.000 1.029 426 R CA -1.207 54.833 56.100 -0.100 0.000 0.880 426 R CB 1.566 31.791 30.300 -0.124 0.000 1.264 426 R HN 0.202 nan 8.270 nan 0.000 0.465 427 R N 1.845 122.295 120.500 -0.083 0.000 2.310 427 R HA 0.404 4.744 4.340 0.001 0.000 0.324 427 R C -0.948 175.309 176.300 -0.071 0.000 0.955 427 R CA -0.573 55.497 56.100 -0.050 0.000 0.830 427 R CB 0.960 31.256 30.300 -0.007 0.000 1.154 427 R HN 0.578 nan 8.270 nan 0.000 0.458 428 L N 5.077 126.270 121.223 -0.050 0.000 2.350 428 L HA 0.370 4.710 4.340 0.001 0.000 0.275 428 L C 0.361 177.238 176.870 0.012 0.000 1.099 428 L CA -0.359 54.454 54.840 -0.046 0.000 0.808 428 L CB 1.441 43.473 42.059 -0.045 0.000 1.149 428 L HN 0.525 nan 8.230 nan 0.000 0.442 429 M N 4.734 124.339 119.600 0.008 0.000 2.151 429 M HA 0.349 4.829 4.480 0.001 0.000 0.349 429 M C -0.915 175.418 176.300 0.054 0.000 1.284 429 M CA -0.188 55.161 55.300 0.081 0.000 1.173 429 M CB 0.577 33.201 32.600 0.039 0.000 1.469 429 M HN 0.287 nan 8.290 nan 0.000 0.439 430 I N 3.781 124.353 120.570 0.002 0.000 2.339 430 I HA 0.363 4.534 4.170 0.001 0.000 0.290 430 I C 0.136 176.182 176.117 -0.119 0.000 0.994 430 I CA -0.305 60.988 61.300 -0.012 0.000 1.191 430 I CB 1.342 39.336 38.000 -0.011 0.000 1.343 430 I HN 0.686 nan 8.210 nan 0.000 0.458 431 R N 6.238 126.696 120.500 -0.070 0.000 2.202 431 R HA 0.385 4.725 4.340 0.001 0.000 0.334 431 R C -1.182 175.063 176.300 -0.091 0.000 1.036 431 R CA -0.732 55.307 56.100 -0.103 0.000 0.878 431 R CB 0.932 31.208 30.300 -0.041 0.000 1.067 431 R HN 0.450 nan 8.270 nan 0.000 0.457 432 L N 6.860 128.005 121.223 -0.130 0.000 2.265 432 L HA 0.341 4.681 4.340 0.001 0.000 0.288 432 L C -0.701 176.228 176.870 0.100 0.000 1.058 432 L CA -0.262 54.525 54.840 -0.088 0.000 0.809 432 L CB 1.435 43.357 42.059 -0.229 0.000 1.179 432 L HN 0.471 nan 8.230 nan 0.000 0.429 433 V N 2.230 122.213 119.914 0.114 0.000 3.141 433 V HA 0.622 4.743 4.120 0.001 0.000 0.312 433 V C 0.689 176.889 176.094 0.176 0.000 1.157 433 V CA -0.683 61.719 62.300 0.171 0.000 1.041 433 V CB 1.835 33.648 31.823 -0.016 0.000 1.071 433 V HN 0.760 nan 8.190 nan 0.000 0.441 434 K N 1.157 121.598 120.400 0.068 0.000 2.020 434 K HA 0.575 4.895 4.320 0.001 0.000 0.206 434 K C 0.696 177.047 176.600 -0.415 0.000 1.038 434 K CA 1.250 57.531 56.287 -0.010 0.000 0.947 434 K CB -0.053 32.412 32.500 -0.057 0.000 0.744 434 K HN 1.375 nan 8.250 nan 0.000 0.442 435 G N -1.480 107.013 108.800 -0.511 0.000 2.351 435 G HA2 0.362 4.323 3.960 0.001 0.000 0.296 435 G HA3 0.362 4.323 3.960 0.001 0.000 0.296 435 G C -0.779 173.945 174.900 -0.294 0.000 1.685 435 G CA -0.258 44.262 45.100 -0.967 0.000 0.936 435 G HN 0.163 nan 8.290 nan 0.000 0.714 436 A N 0.373 123.147 122.820 -0.078 0.000 2.431 436 A HA 0.549 4.870 4.320 0.001 0.000 0.239 436 A C 0.513 177.973 177.584 -0.208 0.000 1.230 436 A CA 0.417 52.343 52.037 -0.187 0.000 0.928 436 A CB 0.082 18.818 19.000 -0.441 0.000 1.006 436 A HN 0.852 nan 8.150 nan 0.000 0.520 437 Y N -3.060 117.433 120.300 0.322 0.000 2.696 437 Y HA 0.185 4.735 4.550 0.001 0.000 0.260 437 Y C 1.159 177.233 175.900 0.289 0.000 1.165 437 Y CA -1.686 56.575 58.100 0.269 0.000 1.189 437 Y CB -0.689 37.896 38.460 0.208 0.000 1.180 437 Y HN 0.522 nan 8.280 nan 0.000 0.538 438 W N 2.063 123.582 121.300 0.365 0.000 2.302 438 W HA -0.260 4.401 4.660 0.001 0.000 0.320 438 W C 1.687 178.238 176.519 0.053 0.000 1.241 438 W CA 2.462 59.893 57.345 0.144 0.000 1.264 438 W CB -0.124 29.449 29.460 0.188 0.000 1.154 438 W HN 0.126 nan 8.180 nan 0.000 0.483 439 D N -0.603 119.876 120.400 0.131 0.000 2.116 439 D HA -0.199 4.442 4.640 0.001 0.000 0.193 439 D C 2.171 178.359 176.300 -0.186 0.000 0.998 439 D CA 2.203 56.131 54.000 -0.120 0.000 0.836 439 D CB -0.581 40.273 40.800 0.089 0.000 0.951 439 D HN 0.173 nan 8.370 nan 0.000 0.449 440 S N 0.470 116.151 115.700 -0.032 0.000 2.402 440 S HA -0.107 4.364 4.470 0.001 0.000 0.229 440 S C 1.759 176.316 174.600 -0.070 0.000 1.021 440 S CA 0.684 58.879 58.200 -0.009 0.000 0.974 440 S CB 0.068 63.333 63.200 0.107 0.000 0.800 440 S HN 0.245 nan 8.310 nan 0.000 0.484 441 E N 1.080 121.202 120.200 -0.130 0.000 2.072 441 E HA -0.056 4.294 4.350 0.001 0.000 0.191 441 E C 2.077 178.554 176.600 -0.205 0.000 0.985 441 E CA 0.687 56.983 56.400 -0.173 0.000 0.801 441 E CB -0.266 29.282 29.700 -0.254 0.000 0.750 441 E HN 0.388 nan 8.360 nan 0.000 0.452 442 I N 1.573 121.892 120.570 -0.418 0.000 2.113 442 I HA -0.253 3.918 4.170 0.001 0.000 0.238 442 I C 2.427 178.490 176.117 -0.090 0.000 1.070 442 I CA 1.134 62.232 61.300 -0.336 0.000 1.332 442 I CB -1.155 36.369 38.000 -0.792 0.000 1.044 442 I HN 0.061 nan 8.210 nan 0.000 0.402 443 K N 1.718 122.029 120.400 -0.149 0.000 2.020 443 K HA -0.251 4.069 4.320 0.001 0.000 0.212 443 K C 2.249 178.826 176.600 -0.038 0.000 1.050 443 K CA 1.961 58.207 56.287 -0.068 0.000 0.929 443 K CB -0.678 31.784 32.500 -0.064 0.000 0.714 443 K HN 0.153 nan 8.250 nan 0.000 0.443 444 R N -0.028 120.444 120.500 -0.047 0.000 2.094 444 R HA -0.116 4.225 4.340 0.001 0.000 0.239 444 R C 2.121 178.389 176.300 -0.053 0.000 1.137 444 R CA 2.059 58.134 56.100 -0.041 0.000 0.943 444 R CB -0.845 29.429 30.300 -0.042 0.000 0.850 444 R HN 0.270 nan 8.270 nan 0.000 0.433 445 A N 0.100 122.887 122.820 -0.055 0.000 1.940 445 A HA -0.222 4.099 4.320 0.001 0.000 0.219 445 A C 2.107 179.590 177.584 -0.168 0.000 1.176 445 A CA 1.687 53.648 52.037 -0.128 0.000 0.631 445 A CB -0.499 18.416 19.000 -0.142 0.000 0.814 445 A HN 0.580 nan 8.150 nan 0.000 0.446 446 Q N -1.179 118.579 119.800 -0.069 0.000 2.079 446 Q HA -0.058 4.283 4.340 0.001 0.000 0.200 446 Q C 2.216 178.193 176.000 -0.038 0.000 0.974 446 Q CA 1.567 57.344 55.803 -0.044 0.000 0.840 446 Q CB -0.205 28.555 28.738 0.036 0.000 0.898 446 Q HN 0.720 nan 8.270 nan 0.000 0.430 447 M N 0.254 119.836 119.600 -0.031 0.000 2.132 447 M HA -0.171 4.309 4.480 0.001 0.000 0.263 447 M C 1.102 177.371 176.300 -0.052 0.000 1.065 447 M CA 1.225 56.508 55.300 -0.028 0.000 1.122 447 M CB -0.111 32.477 32.600 -0.021 0.000 1.365 447 M HN 0.069 nan 8.290 nan 0.000 0.411 448 D N 0.246 120.605 120.400 -0.068 0.000 2.264 448 D HA -0.012 4.629 4.640 0.001 0.000 0.208 448 D C 1.166 177.411 176.300 -0.091 0.000 0.966 448 D CA 1.236 55.190 54.000 -0.077 0.000 0.864 448 D CB -0.342 40.407 40.800 -0.085 0.000 0.933 448 D HN 0.515 nan 8.370 nan 0.000 0.499 449 G N 0.452 109.189 108.800 -0.106 0.000 2.356 449 G HA2 -0.260 3.701 3.960 0.001 0.000 0.296 449 G HA3 -0.260 3.701 3.960 0.001 0.000 0.296 449 G C 0.207 175.037 174.900 -0.116 0.000 1.022 449 G CA -0.008 45.027 45.100 -0.108 0.000 0.961 449 G HN 0.230 nan 8.290 nan 0.000 0.510 450 L N -0.497 120.638 121.223 -0.146 0.000 2.488 450 L HA 0.346 4.687 4.340 0.001 0.000 0.249 450 L C 2.116 178.899 176.870 -0.144 0.000 1.151 450 L CA 0.647 55.409 54.840 -0.130 0.000 0.806 450 L CB 0.366 42.350 42.059 -0.126 0.000 1.261 450 L HN 0.594 nan 8.230 nan 0.000 0.484 451 E N 0.335 120.470 120.200 -0.108 0.000 2.086 451 E HA -0.092 4.258 4.350 0.001 0.000 0.200 451 E C 0.788 177.319 176.600 -0.115 0.000 1.012 451 E CA 1.261 57.608 56.400 -0.088 0.000 0.812 451 E CB -0.158 29.506 29.700 -0.060 0.000 0.743 451 E HN 0.750 nan 8.360 nan 0.000 0.453 452 G N -1.226 107.477 108.800 -0.161 0.000 2.664 452 G HA2 0.456 4.417 3.960 0.001 0.000 0.303 452 G HA3 0.456 4.417 3.960 0.001 0.000 0.303 452 G C -1.729 172.984 174.900 -0.311 0.000 1.243 452 G CA -1.003 43.979 45.100 -0.197 0.000 0.826 452 G HN 0.092 nan 8.290 nan 0.000 0.498 453 Y N 0.775 121.046 120.300 -0.048 0.000 2.387 453 Y HA 0.443 4.994 4.550 0.001 0.000 0.336 453 Y C -1.184 174.649 175.900 -0.112 0.000 1.067 453 Y CA -1.733 56.318 58.100 -0.082 0.000 1.114 453 Y CB 2.628 41.046 38.460 -0.069 0.000 1.208 453 Y HN 0.295 nan 8.280 nan 0.000 0.458 454 P HA -0.025 nan 4.420 nan 0.000 0.236 454 P C -0.140 177.084 177.300 -0.127 0.000 1.177 454 P CA 0.698 63.764 63.100 -0.056 0.000 0.773 454 P CB 0.373 32.040 31.700 -0.056 0.000 0.878 455 V N -4.094 115.739 119.914 -0.135 0.000 3.113 455 V HA 0.521 4.641 4.120 0.001 0.000 0.316 455 V C -0.263 175.756 176.094 -0.125 0.000 1.125 455 V CA -1.703 60.469 62.300 -0.212 0.000 1.026 455 V CB 0.862 32.489 31.823 -0.328 0.000 1.080 455 V HN -0.181 nan 8.190 nan 0.000 0.444 456 Y N 0.489 120.917 120.300 0.213 0.000 2.314 456 Y HA 0.424 4.975 4.550 0.001 0.000 0.334 456 Y C 1.994 178.080 175.900 0.310 0.000 1.266 456 Y CA 0.563 58.825 58.100 0.270 0.000 1.391 456 Y CB 1.450 40.098 38.460 0.314 0.000 1.306 456 Y HN 0.866 nan 8.280 nan 0.000 0.558 457 T N -2.506 112.299 114.554 0.418 0.000 3.014 457 T HA 0.291 4.641 4.350 0.001 0.000 0.250 457 T C 0.459 175.294 174.700 0.224 0.000 1.060 457 T CA -0.165 62.129 62.100 0.323 0.000 1.040 457 T CB 0.133 69.098 68.868 0.162 0.000 0.971 457 T HN 0.417 nan 8.240 nan 0.000 0.497 458 R N 1.156 121.636 120.500 -0.034 0.000 2.445 458 R HA 0.433 4.773 4.340 0.001 0.000 0.308 458 R C 0.966 177.064 176.300 -0.337 0.000 0.961 458 R CA -0.853 55.015 56.100 -0.387 0.000 0.862 458 R CB 1.374 31.034 30.300 -1.068 0.000 1.144 458 R HN -0.102 nan 8.270 nan 0.000 0.447 459 K N 2.172 122.383 120.400 -0.314 0.000 2.074 459 K HA -0.127 4.194 4.320 0.001 0.000 0.209 459 K C 1.572 178.066 176.600 -0.178 0.000 1.048 459 K CA 1.574 57.707 56.287 -0.257 0.000 0.926 459 K CB -0.034 32.312 32.500 -0.256 0.000 0.713 459 K HN 0.446 nan 8.250 nan 0.000 0.444 460 V N 1.017 120.798 119.914 -0.222 0.000 2.568 460 V HA -0.231 3.890 4.120 0.001 0.000 0.253 460 V C 1.891 177.988 176.094 0.005 0.000 1.072 460 V CA 1.587 63.812 62.300 -0.125 0.000 1.084 460 V CB -0.484 31.256 31.823 -0.138 0.000 0.676 460 V HN 0.251 nan 8.190 nan 0.000 0.469 461 Y N 0.644 120.855 120.300 -0.148 0.000 2.263 461 Y HA -0.078 4.472 4.550 0.001 0.000 0.292 461 Y C 2.826 178.497 175.900 -0.381 0.000 1.130 461 Y CA 1.460 59.383 58.100 -0.294 0.000 1.179 461 Y CB -1.603 36.650 38.460 -0.346 0.000 0.998 461 Y HN 0.256 nan 8.280 nan 0.000 0.532 462 T N -0.035 114.505 114.554 -0.023 0.000 2.788 462 T HA -0.147 4.204 4.350 0.001 0.000 0.268 462 T C 1.402 176.149 174.700 0.078 0.000 1.044 462 T CA 1.601 63.752 62.100 0.084 0.000 1.139 462 T CB -0.281 68.706 68.868 0.197 0.000 0.867 462 T HN 0.232 nan 8.240 nan 0.000 0.454 463 D N 0.708 121.124 120.400 0.025 0.000 2.123 463 D HA -0.062 4.579 4.640 0.001 0.000 0.196 463 D C 2.199 178.543 176.300 0.073 0.000 0.992 463 D CA 0.643 54.660 54.000 0.028 0.000 0.833 463 D CB -0.499 40.290 40.800 -0.020 0.000 0.954 463 D HN 0.184 nan 8.370 nan 0.000 0.455 464 V N 0.383 120.314 119.914 0.028 0.000 2.343 464 V HA -0.209 3.912 4.120 0.001 0.000 0.247 464 V C 2.554 178.663 176.094 0.024 0.000 1.051 464 V CA 1.813 64.122 62.300 0.015 0.000 1.036 464 V CB -0.477 31.329 31.823 -0.029 0.000 0.654 464 V HN 0.203 nan 8.190 nan 0.000 0.451 465 S N -1.248 114.452 115.700 0.001 0.000 2.368 465 S HA -0.266 4.204 4.470 0.001 0.000 0.225 465 S C 1.991 176.670 174.600 0.132 0.000 1.030 465 S CA 1.897 60.135 58.200 0.063 0.000 0.999 465 S CB -0.470 62.805 63.200 0.125 0.000 0.844 465 S HN 0.652 nan 8.310 nan 0.000 0.459 466 Y N 1.859 122.187 120.300 0.046 0.000 2.128 466 Y HA -0.123 4.427 4.550 0.001 0.000 0.284 466 Y C 2.038 177.951 175.900 0.022 0.000 1.154 466 Y CA 2.008 60.138 58.100 0.050 0.000 1.149 466 Y CB -0.311 38.168 38.460 0.031 0.000 0.976 466 Y HN 0.249 nan 8.280 nan 0.000 0.505 467 L N -0.702 120.650 121.223 0.214 0.000 1.994 467 L HA -0.267 4.073 4.340 0.001 0.000 0.208 467 L C 2.796 179.674 176.870 0.013 0.000 1.071 467 L CA 1.263 56.158 54.840 0.093 0.000 0.745 467 L CB -1.162 40.947 42.059 0.083 0.000 0.892 467 L HN 0.330 nan 8.230 nan 0.000 0.431 468 A N -0.777 122.058 122.820 0.024 0.000 1.908 468 A HA -0.238 4.083 4.320 0.001 0.000 0.218 468 A C 2.399 179.984 177.584 0.001 0.000 1.181 468 A CA 1.978 54.022 52.037 0.011 0.000 0.627 468 A CB -1.177 17.837 19.000 0.023 0.000 0.818 468 A HN 0.557 nan 8.150 nan 0.000 0.445 469 C N -1.138 118.157 119.300 -0.007 0.000 2.440 469 C HA 0.104 4.564 4.460 0.001 0.000 0.278 469 C C 3.309 178.277 174.990 -0.036 0.000 1.295 469 C CA 0.621 59.626 59.018 -0.022 0.000 1.738 469 C CB -1.326 26.389 27.740 -0.041 0.000 1.987 469 C HN 0.706 nan 8.230 nan 0.000 0.492 470 A N 0.418 123.188 122.820 -0.084 0.000 1.933 470 A HA -0.197 4.124 4.320 0.001 0.000 0.218 470 A C 2.211 179.788 177.584 -0.012 0.000 1.175 470 A CA 1.544 53.570 52.037 -0.019 0.000 0.628 470 A CB -0.444 18.377 19.000 -0.299 0.000 0.814 470 A HN 0.663 nan 8.150 nan 0.000 0.444 471 K N -0.242 120.130 120.400 -0.047 0.000 2.057 471 K HA -0.133 4.188 4.320 0.001 0.000 0.207 471 K C 2.068 178.665 176.600 -0.005 0.000 1.049 471 K CA 1.614 57.880 56.287 -0.035 0.000 0.931 471 K CB -0.191 32.291 32.500 -0.030 0.000 0.714 471 K HN 0.443 nan 8.250 nan 0.000 0.440 472 K N 0.786 121.189 120.400 0.004 0.000 2.057 472 K HA -0.091 4.229 4.320 0.001 0.000 0.207 472 K C 2.162 178.771 176.600 0.014 0.000 1.049 472 K CA 1.062 57.356 56.287 0.011 0.000 0.931 472 K CB -0.087 32.423 32.500 0.017 0.000 0.714 472 K HN 0.078 nan 8.250 nan 0.000 0.440 473 L N 0.603 121.839 121.223 0.022 0.000 2.056 473 L HA -0.160 4.180 4.340 0.001 0.000 0.207 473 L C 2.216 179.100 176.870 0.023 0.000 1.078 473 L CA 1.012 55.860 54.840 0.013 0.000 0.749 473 L CB -0.380 41.676 42.059 -0.005 0.000 0.901 473 L HN 0.163 nan 8.230 nan 0.000 0.433 474 L N -0.249 121.006 121.223 0.053 0.000 2.362 474 L HA -0.114 4.226 4.340 0.001 0.000 0.219 474 L C 2.583 179.467 176.870 0.023 0.000 1.134 474 L CA 0.604 55.467 54.840 0.038 0.000 0.807 474 L CB -0.500 41.562 42.059 0.005 0.000 0.927 474 L HN 0.222 nan 8.230 nan 0.000 0.447 475 A N -0.293 122.537 122.820 0.017 0.000 2.167 475 A HA 0.057 4.377 4.320 0.001 0.000 0.214 475 A C 1.163 178.759 177.584 0.020 0.000 1.151 475 A CA 0.838 52.884 52.037 0.015 0.000 0.735 475 A CB -0.169 18.837 19.000 0.009 0.000 0.802 475 A HN 0.227 nan 8.150 nan 0.000 0.467 476 V N -3.760 116.167 119.914 0.020 0.000 2.361 476 V HA 0.341 4.462 4.120 0.001 0.000 0.252 476 V C -2.335 173.778 176.094 0.031 0.000 0.986 476 V CA -1.486 60.826 62.300 0.019 0.000 1.033 476 V CB 0.686 32.513 31.823 0.007 0.000 1.282 476 V HN 0.073 nan 8.190 nan 0.000 0.514 477 P HA -0.105 nan 4.420 nan 0.000 0.221 477 P C 1.377 178.725 177.300 0.079 0.000 1.145 477 P CA 1.512 64.665 63.100 0.088 0.000 0.795 477 P CB 0.049 31.832 31.700 0.137 0.000 0.775 478 N N -0.250 118.477 118.700 0.044 0.000 2.416 478 N HA -0.044 4.697 4.740 0.001 0.000 0.177 478 N C 1.351 176.870 175.510 0.014 0.000 1.036 478 N CA 0.914 53.978 53.050 0.024 0.000 0.901 478 N CB -0.847 37.643 38.487 0.005 0.000 0.976 478 N HN 0.256 nan 8.380 nan 0.000 0.444 479 L N -0.530 120.700 121.223 0.011 0.000 2.609 479 L HA 0.460 4.800 4.340 0.001 0.000 0.230 479 L C 0.390 177.260 176.870 -0.001 0.000 1.087 479 L CA 0.193 55.028 54.840 -0.009 0.000 0.874 479 L CB 0.426 42.471 42.059 -0.024 0.000 1.114 479 L HN -0.048 nan 8.230 nan 0.000 0.488 480 I N -1.260 119.326 120.570 0.027 0.000 2.656 480 I HA 0.201 4.372 4.170 0.001 0.000 0.292 480 I C -1.562 174.612 176.117 0.096 0.000 1.144 480 I CA -0.759 60.562 61.300 0.036 0.000 1.038 480 I CB 2.925 40.920 38.000 -0.008 0.000 1.244 480 I HN -0.172 nan 8.210 nan 0.000 0.420 481 Y N 8.613 128.897 120.300 -0.027 0.000 2.491 481 Y HA 0.519 5.070 4.550 0.001 0.000 0.334 481 Y C -2.594 173.248 175.900 -0.097 0.000 0.969 481 Y CA -2.970 55.127 58.100 -0.006 0.000 1.241 481 Y CB 0.961 39.482 38.460 0.102 0.000 1.105 481 Y HN 0.237 nan 8.280 nan 0.000 0.503 482 P HA 0.195 nan 4.420 nan 0.000 0.276 482 P C -1.453 175.238 177.300 -1.016 0.000 1.230 482 P CA -0.093 62.538 63.100 -0.780 0.000 0.776 482 P CB 0.836 31.997 31.700 -0.899 0.000 0.888 483 Q N 2.269 121.565 119.800 -0.839 0.000 2.464 483 Q HA 0.362 4.702 4.340 0.001 0.000 0.256 483 Q C -0.992 174.756 176.000 -0.420 0.000 1.020 483 Q CA -0.259 55.225 55.803 -0.530 0.000 0.716 483 Q CB 0.595 29.180 28.738 -0.255 0.000 1.230 483 Q HN 0.419 nan 8.270 nan 0.000 0.494 484 F N 1.705 121.640 119.950 -0.025 0.000 2.464 484 F HA 0.318 4.846 4.527 0.001 0.000 0.353 484 F C 0.801 176.766 175.800 0.274 0.000 1.191 484 F CA -0.691 57.396 58.000 0.145 0.000 1.147 484 F CB 0.580 39.675 39.000 0.159 0.000 1.294 484 F HN 0.441 nan 8.300 nan 0.000 0.583 485 A N 3.442 126.464 122.820 0.336 0.000 2.347 485 A HA 0.594 4.915 4.320 0.001 0.000 0.287 485 A C 0.221 177.855 177.584 0.083 0.000 1.199 485 A CA -0.023 52.111 52.037 0.162 0.000 0.851 485 A CB 0.502 19.530 19.000 0.048 0.000 1.118 485 A HN 0.641 nan 8.150 nan 0.000 0.525 486 T N 1.292 115.835 114.554 -0.017 0.000 2.907 486 T HA 0.402 4.753 4.350 0.001 0.000 0.344 486 T C -0.448 174.154 174.700 -0.163 0.000 1.675 486 T CA -0.484 61.489 62.100 -0.212 0.000 1.076 486 T CB 0.588 69.325 68.868 -0.219 0.000 1.483 486 T HN 0.714 nan 8.240 nan 0.000 0.487 487 H N 1.369 120.403 119.070 -0.060 0.000 2.784 487 H HA 0.371 4.927 4.556 0.001 0.000 0.273 487 H C 0.487 175.608 175.328 -0.344 0.000 1.112 487 H CA -0.581 55.418 56.048 -0.082 0.000 1.162 487 H CB 0.500 30.277 29.762 0.026 0.000 1.586 487 H HN 0.247 nan 8.280 nan 0.000 0.548 488 N N 1.433 119.854 118.700 -0.465 0.000 2.414 488 N HA 0.109 4.850 4.740 0.001 0.000 0.256 488 N C 1.012 175.937 175.510 -0.975 0.000 1.029 488 N CA 0.144 52.561 53.050 -1.054 0.000 0.948 488 N CB 1.327 39.425 38.487 -0.649 0.000 1.102 488 N HN 0.310 nan 8.380 nan 0.000 0.496 489 A N 4.089 126.119 122.820 -1.316 0.000 1.908 489 A HA -0.211 4.110 4.320 0.001 0.000 0.218 489 A C 2.012 179.369 177.584 -0.380 0.000 1.181 489 A CA 1.364 53.045 52.037 -0.593 0.000 0.627 489 A CB -0.878 17.994 19.000 -0.212 0.000 0.818 489 A HN 0.920 nan 8.150 nan 0.000 0.445 490 H N -0.234 118.606 119.070 -0.382 0.000 2.326 490 H HA -0.090 4.466 4.556 0.001 0.000 0.301 490 H C 2.029 177.229 175.328 -0.213 0.000 1.081 490 H CA 1.989 57.912 56.048 -0.209 0.000 1.334 490 H CB -0.203 29.486 29.762 -0.123 0.000 1.385 490 H HN 0.432 nan 8.280 nan 0.000 0.504 491 T N 2.176 116.570 114.554 -0.266 0.000 2.720 491 T HA -0.168 4.183 4.350 0.001 0.000 0.268 491 T C 2.272 176.826 174.700 -0.244 0.000 1.037 491 T CA 1.293 63.234 62.100 -0.266 0.000 1.144 491 T CB -0.512 68.138 68.868 -0.363 0.000 0.864 491 T HN 0.277 nan 8.240 nan 0.000 0.444 492 L N 0.665 121.714 121.223 -0.291 0.000 1.989 492 L HA -0.122 4.219 4.340 0.001 0.000 0.211 492 L C 2.789 179.566 176.870 -0.155 0.000 1.071 492 L CA 1.718 56.397 54.840 -0.269 0.000 0.749 492 L CB -0.613 41.117 42.059 -0.550 0.000 0.890 492 L HN 0.293 nan 8.230 nan 0.000 0.431 493 A N -0.282 122.383 122.820 -0.258 0.000 1.908 493 A HA -0.199 4.122 4.320 0.001 0.000 0.218 493 A C 2.410 179.913 177.584 -0.135 0.000 1.181 493 A CA 1.815 53.735 52.037 -0.195 0.000 0.627 493 A CB -0.974 17.878 19.000 -0.248 0.000 0.818 493 A HN 0.617 nan 8.150 nan 0.000 0.445 494 A N -0.289 122.345 122.820 -0.310 0.000 1.902 494 A HA -0.032 4.288 4.320 0.001 0.000 0.217 494 A C 1.955 179.444 177.584 -0.159 0.000 1.181 494 A CA 1.683 53.567 52.037 -0.255 0.000 0.623 494 A CB -0.501 18.292 19.000 -0.344 0.000 0.818 494 A HN 0.374 nan 8.150 nan 0.000 0.443 495 I N -1.420 119.045 120.570 -0.175 0.000 2.226 495 I HA -0.210 3.961 4.170 0.001 0.000 0.245 495 I C 2.284 178.267 176.117 -0.223 0.000 1.100 495 I CA 0.971 62.061 61.300 -0.349 0.000 1.374 495 I CB -1.495 36.187 38.000 -0.530 0.000 1.057 495 I HN 0.564 nan 8.210 nan 0.000 0.413 496 Y N 1.606 121.875 120.300 -0.053 0.000 2.151 496 Y HA -0.313 4.238 4.550 0.001 0.000 0.284 496 Y C 2.555 178.449 175.900 -0.010 0.000 1.166 496 Y CA 1.893 60.033 58.100 0.066 0.000 1.163 496 Y CB -0.012 38.526 38.460 0.131 0.000 0.974 496 Y HN 0.229 nan 8.280 nan 0.000 0.511 497 Q N 0.034 119.876 119.800 0.070 0.000 2.062 497 Q HA -0.084 4.257 4.340 0.001 0.000 0.196 497 Q C 2.502 178.449 176.000 -0.088 0.000 0.967 497 Q CA 1.422 57.222 55.803 -0.006 0.000 0.832 497 Q CB -0.625 28.135 28.738 0.038 0.000 0.899 497 Q HN 0.548 nan 8.270 nan 0.000 0.442 498 L N 0.631 121.783 121.223 -0.118 0.000 2.127 498 L HA -0.163 4.177 4.340 0.001 0.000 0.211 498 L C 2.248 179.028 176.870 -0.150 0.000 1.089 498 L CA 1.000 55.758 54.840 -0.135 0.000 0.757 498 L CB -0.550 41.402 42.059 -0.178 0.000 0.899 498 L HN 0.120 nan 8.230 nan 0.000 0.434 499 A N -0.236 122.458 122.820 -0.209 0.000 2.121 499 A HA 0.229 4.550 4.320 0.001 0.000 0.218 499 A C 1.354 178.906 177.584 -0.054 0.000 1.154 499 A CA 0.944 52.886 52.037 -0.158 0.000 0.679 499 A CB -0.699 18.189 19.000 -0.186 0.000 0.795 499 A HN 0.522 nan 8.150 nan 0.000 0.458 500 G N -1.223 107.530 108.800 -0.077 0.000 2.796 500 G HA2 -0.139 3.822 3.960 0.001 0.000 0.571 500 G HA3 -0.139 3.822 3.960 0.001 0.000 0.571 500 G C -0.469 174.410 174.900 -0.035 0.000 1.370 500 G CA -0.239 44.837 45.100 -0.041 0.000 0.856 500 G HN 0.847 nan 8.290 nan 0.000 0.538 501 Q N 0.037 119.833 119.800 -0.007 0.000 2.317 501 Q HA 0.575 4.916 4.340 0.001 0.000 0.229 501 Q C 0.627 176.657 176.000 0.050 0.000 0.984 501 Q CA -0.008 55.801 55.803 0.010 0.000 0.911 501 Q CB 0.431 29.178 28.738 0.016 0.000 1.217 501 Q HN 0.923 nan 8.270 nan 0.000 0.501 502 N N -0.721 118.022 118.700 0.072 0.000 2.806 502 N HA -0.233 4.507 4.740 0.001 0.000 0.248 502 N C -1.502 174.102 175.510 0.157 0.000 1.081 502 N CA 0.015 53.128 53.050 0.104 0.000 0.680 502 N CB -1.557 36.981 38.487 0.085 0.000 0.941 502 N HN 0.583 nan 8.380 nan 0.000 0.554 503 Y N 2.071 122.377 120.300 0.010 0.000 2.397 503 Y HA 0.370 4.920 4.550 0.001 0.000 0.335 503 Y C 0.096 176.001 175.900 0.007 0.000 1.213 503 Y CA -0.166 57.893 58.100 -0.068 0.000 1.391 503 Y CB 0.441 38.818 38.460 -0.140 0.000 1.293 503 Y HN 0.204 nan 8.280 nan 0.000 0.557 504 Y N 3.983 123.658 120.300 -1.042 0.000 2.477 504 Y HA 0.506 5.057 4.550 0.001 0.000 0.347 504 Y C -2.441 172.733 175.900 -1.210 0.000 0.981 504 Y CA -3.232 54.399 58.100 -0.781 0.000 1.033 504 Y CB 1.148 39.369 38.460 -0.399 0.000 1.245 504 Y HN 0.356 nan 8.280 nan 0.000 0.455 505 P HA -0.212 nan 4.420 nan 0.000 0.219 505 P C 1.391 178.490 177.300 -0.335 0.000 1.158 505 P CA 2.951 65.868 63.100 -0.305 0.000 0.895 505 P CB -0.031 31.608 31.700 -0.103 0.000 0.792 506 G N -0.980 107.627 108.800 -0.321 0.000 3.124 506 G HA2 -0.134 3.827 3.960 0.001 0.000 0.212 506 G HA3 -0.134 3.827 3.960 0.001 0.000 0.212 506 G C 1.380 176.174 174.900 -0.178 0.000 1.181 506 G CA -0.088 44.781 45.100 -0.385 0.000 0.803 506 G HN 0.322 nan 8.290 nan 0.000 0.529 507 Q N -0.388 119.014 119.800 -0.664 0.000 2.062 507 Q HA 0.104 4.445 4.340 0.001 0.000 0.196 507 Q C 0.427 176.380 176.000 -0.079 0.000 0.967 507 Q CA 0.790 56.172 55.803 -0.701 0.000 0.832 507 Q CB 0.069 28.030 28.738 -1.294 0.000 0.899 507 Q HN 0.601 nan 8.270 nan 0.000 0.442 508 Y N -2.164 118.032 120.300 -0.173 0.000 2.814 508 Y HA 0.394 4.945 4.550 0.001 0.000 0.348 508 Y C -1.942 173.814 175.900 -0.240 0.000 1.245 508 Y CA -1.198 56.654 58.100 -0.414 0.000 1.086 508 Y CB 0.466 38.767 38.460 -0.265 0.000 1.373 508 Y HN 0.122 nan 8.280 nan 0.000 0.451 509 E N 1.133 121.182 120.200 -0.251 0.000 2.433 509 E HA 0.608 4.959 4.350 0.001 0.000 0.278 509 E C -2.031 174.524 176.600 -0.075 0.000 0.976 509 E CA -0.935 55.371 56.400 -0.156 0.000 0.793 509 E CB 2.661 32.366 29.700 0.009 0.000 1.311 509 E HN 0.512 nan 8.360 nan 0.000 0.460 510 F N 0.232 120.259 119.950 0.128 0.000 2.461 510 F HA 0.463 4.991 4.527 0.001 0.000 0.332 510 F C 0.556 176.298 175.800 -0.097 0.000 1.073 510 F CA -0.478 57.581 58.000 0.099 0.000 1.017 510 F CB 1.881 40.932 39.000 0.086 0.000 1.301 510 F HN 0.327 nan 8.300 nan 0.000 0.492 511 Q N 0.617 120.473 119.800 0.093 0.000 2.418 511 Q HA 0.572 4.913 4.340 0.001 0.000 0.282 511 Q C -1.670 174.288 176.000 -0.069 0.000 1.044 511 Q CA -0.893 54.894 55.803 -0.026 0.000 0.813 511 Q CB 2.940 31.703 28.738 0.041 0.000 1.428 511 Q HN 0.882 nan 8.270 nan 0.000 0.402 512 C N -0.818 118.479 119.300 -0.005 0.000 3.239 512 C HA 0.710 5.171 4.460 0.001 0.000 0.317 512 C C -1.116 174.068 174.990 0.323 0.000 1.310 512 C CA -0.977 58.172 59.018 0.218 0.000 1.371 512 C CB 0.321 28.269 27.740 0.347 0.000 1.714 512 C HN 0.870 nan 8.230 nan 0.000 0.473 513 L N 2.048 123.620 121.223 0.581 0.000 2.350 513 L HA 0.378 4.718 4.340 0.001 0.000 0.275 513 L C 0.520 177.595 176.870 0.343 0.000 1.099 513 L CA -0.199 54.892 54.840 0.418 0.000 0.808 513 L CB 0.536 42.816 42.059 0.369 0.000 1.149 513 L HN 0.893 nan 8.230 nan 0.000 0.442 514 H N 1.757 120.997 119.070 0.283 0.000 2.886 514 H HA 0.292 4.848 4.556 0.001 0.000 0.329 514 H C 0.877 176.357 175.328 0.252 0.000 1.044 514 H CA 0.442 56.615 56.048 0.208 0.000 1.456 514 H CB 0.808 30.696 29.762 0.210 0.000 1.464 514 H HN 0.717 nan 8.280 nan 0.000 0.573 515 G N 3.477 112.082 108.800 -0.324 0.000 2.175 515 G HA2 -0.261 3.700 3.960 0.001 0.000 0.244 515 G HA3 -0.261 3.700 3.960 0.001 0.000 0.244 515 G C 0.738 175.589 174.900 -0.081 0.000 0.982 515 G CA 0.535 45.428 45.100 -0.345 0.000 0.641 515 G HN 0.599 nan 8.290 nan 0.000 0.527 516 M N -1.131 118.428 119.600 -0.068 0.000 2.429 516 M HA 0.289 4.770 4.480 0.001 0.000 0.230 516 M C 2.212 178.334 176.300 -0.296 0.000 1.469 516 M CA 1.246 56.406 55.300 -0.232 0.000 1.097 516 M CB 0.652 32.957 32.600 -0.493 0.000 1.490 516 M HN 0.236 nan 8.290 nan 0.000 0.556 517 G N -0.235 108.467 108.800 -0.164 0.000 3.126 517 G HA2 0.054 4.015 3.960 0.001 0.000 0.224 517 G HA3 0.054 4.015 3.960 0.001 0.000 0.224 517 G C 0.929 175.977 174.900 0.246 0.000 1.142 517 G CA 0.043 45.235 45.100 0.152 0.000 0.759 517 G HN 0.269 nan 8.290 nan 0.000 0.550 518 E N 1.277 121.547 120.200 0.117 0.000 2.070 518 E HA -0.110 4.240 4.350 0.001 0.000 0.197 518 E C -0.098 176.557 176.600 0.091 0.000 1.004 518 E CA 1.799 58.238 56.400 0.065 0.000 0.805 518 E CB -0.571 29.113 29.700 -0.028 0.000 0.744 518 E HN 0.327 nan 8.360 nan 0.000 0.451 519 P HA -0.203 nan 4.420 nan 0.000 0.214 519 P C 1.530 178.841 177.300 0.019 0.000 1.163 519 P CA 1.005 64.121 63.100 0.025 0.000 0.889 519 P CB -0.038 31.660 31.700 -0.003 0.000 0.790 520 L N -1.550 119.659 121.223 -0.024 0.000 1.989 520 L HA -0.213 4.127 4.340 0.001 0.000 0.211 520 L C 2.141 178.880 176.870 -0.217 0.000 1.071 520 L CA 2.144 56.885 54.840 -0.165 0.000 0.749 520 L CB -0.930 40.949 42.059 -0.299 0.000 0.890 520 L HN 0.017 nan 8.230 nan 0.000 0.431 521 Y N -0.233 120.109 120.300 0.070 0.000 2.616 521 Y HA -0.104 4.447 4.550 0.001 0.000 0.296 521 Y C 2.356 178.394 175.900 0.230 0.000 1.154 521 Y CA 0.196 58.375 58.100 0.132 0.000 1.325 521 Y CB 0.039 38.666 38.460 0.279 0.000 1.007 521 Y HN 0.236 nan 8.280 nan 0.000 0.542 522 E N 0.217 120.597 120.200 0.300 0.000 2.418 522 E HA -0.126 4.225 4.350 0.001 0.000 0.197 522 E C 1.178 177.855 176.600 0.128 0.000 1.026 522 E CA 0.781 57.345 56.400 0.273 0.000 0.862 522 E CB 0.087 29.887 29.700 0.168 0.000 0.799 522 E HN 0.653 nan 8.360 nan 0.000 0.518 523 Q N -0.895 118.934 119.800 0.048 0.000 2.352 523 Q HA 0.083 4.424 4.340 0.001 0.000 0.212 523 Q C 1.738 177.711 176.000 -0.045 0.000 0.888 523 Q CA 0.075 55.865 55.803 -0.021 0.000 0.934 523 Q CB 1.031 29.723 28.738 -0.077 0.000 1.093 523 Q HN 0.052 nan 8.270 nan 0.000 0.523 524 V N -0.202 119.706 119.914 -0.010 0.000 2.599 524 V HA 0.011 4.132 4.120 0.001 0.000 0.237 524 V C 0.913 177.003 176.094 -0.008 0.000 1.081 524 V CA 0.896 63.194 62.300 -0.004 0.000 1.107 524 V CB 0.421 32.289 31.823 0.074 0.000 0.808 524 V HN 0.118 nan 8.190 nan 0.000 0.486 525 T N 1.596 116.105 114.554 -0.076 0.000 2.779 525 T HA 0.576 4.927 4.350 0.001 0.000 0.296 525 T C 0.210 174.788 174.700 -0.203 0.000 0.938 525 T CA 0.802 62.727 62.100 -0.292 0.000 1.119 525 T CB 0.477 68.782 68.868 -0.939 0.000 0.891 525 T HN 0.852 nan 8.240 nan 0.000 0.526 526 G N 2.576 111.301 108.800 -0.125 0.000 2.369 526 G HA2 0.145 4.106 3.960 0.001 0.000 0.295 526 G HA3 0.145 4.106 3.960 0.001 0.000 0.295 526 G C -1.626 173.261 174.900 -0.022 0.000 1.298 526 G CA -1.153 43.916 45.100 -0.052 0.000 0.940 526 G HN 0.561 nan 8.290 nan 0.000 0.536 527 K N 0.088 120.487 120.400 -0.000 0.000 2.218 527 K HA 0.409 4.730 4.320 0.001 0.000 0.276 527 K C 1.395 178.001 176.600 0.009 0.000 1.022 527 K CA -0.452 55.840 56.287 0.009 0.000 0.946 527 K CB 2.217 34.727 32.500 0.016 0.000 1.000 527 K HN 0.247 nan 8.250 nan 0.000 0.468 528 V N 2.098 122.020 119.914 0.014 0.000 2.490 528 V HA -0.248 3.872 4.120 0.001 0.000 0.250 528 V C 2.184 178.285 176.094 0.012 0.000 1.061 528 V CA 2.272 64.581 62.300 0.015 0.000 1.064 528 V CB -0.701 31.137 31.823 0.026 0.000 0.670 528 V HN 0.938 nan 8.190 nan 0.000 0.461 529 A N -0.451 122.378 122.820 0.015 0.000 2.019 529 A HA -0.202 4.119 4.320 0.001 0.000 0.219 529 A C 1.689 179.280 177.584 0.012 0.000 1.164 529 A CA 1.726 53.771 52.037 0.014 0.000 0.644 529 A CB -0.337 18.672 19.000 0.016 0.000 0.805 529 A HN 0.555 nan 8.150 nan 0.000 0.449 530 D N -1.114 119.293 120.400 0.012 0.000 2.395 530 D HA 0.305 4.946 4.640 0.001 0.000 0.226 530 D C 1.198 177.502 176.300 0.007 0.000 1.146 530 D CA 0.826 54.833 54.000 0.013 0.000 0.830 530 D CB 0.009 40.820 40.800 0.019 0.000 0.958 530 D HN 0.543 nan 8.370 nan 0.000 0.501 531 G N 1.305 110.106 108.800 0.001 0.000 2.148 531 G HA2 -0.270 3.690 3.960 0.001 0.000 0.254 531 G HA3 -0.270 3.690 3.960 0.001 0.000 0.254 531 G C 0.438 175.327 174.900 -0.018 0.000 0.981 531 G CA 0.139 45.234 45.100 -0.008 0.000 0.670 531 G HN 0.150 nan 8.290 nan 0.000 0.528 532 K N -0.241 120.151 120.400 -0.013 0.000 2.106 532 K HA 0.628 4.948 4.320 0.001 0.000 0.246 532 K C 1.506 178.090 176.600 -0.027 0.000 0.987 532 K CA -0.983 55.290 56.287 -0.023 0.000 0.904 532 K CB 0.850 33.341 32.500 -0.014 0.000 1.071 532 K HN 0.089 nan 8.250 nan 0.000 0.453 533 L N 0.652 121.850 121.223 -0.041 0.000 2.492 533 L HA 0.019 4.360 4.340 0.001 0.000 0.223 533 L C 0.679 177.564 176.870 0.026 0.000 1.132 533 L CA 0.215 55.045 54.840 -0.017 0.000 0.850 533 L CB -0.427 41.585 42.059 -0.078 0.000 0.966 533 L HN 0.802 nan 8.230 nan 0.000 0.454 534 N N 1.707 120.399 118.700 -0.012 0.000 2.727 534 N HA -0.169 4.572 4.740 0.001 0.000 0.251 534 N C -0.804 174.637 175.510 -0.114 0.000 1.040 534 N CA 0.115 53.143 53.050 -0.037 0.000 0.712 534 N CB -0.106 38.379 38.487 -0.004 0.000 0.912 534 N HN 0.205 nan 8.380 nan 0.000 0.545 535 R N 0.939 121.384 120.500 -0.091 0.000 2.561 535 R HA 0.511 4.852 4.340 0.001 0.000 0.297 535 R C -2.357 173.920 176.300 -0.038 0.000 0.969 535 R CA -1.591 54.409 56.100 -0.166 0.000 0.879 535 R CB 1.646 32.003 30.300 0.094 0.000 1.178 535 R HN 0.182 nan 8.270 nan 0.000 0.445 536 P HA 0.146 nan 4.420 nan 0.000 0.275 536 P C -0.413 176.892 177.300 0.007 0.000 1.228 536 P CA -0.345 62.722 63.100 -0.055 0.000 0.786 536 P CB 1.062 32.761 31.700 -0.002 0.000 0.927 537 C N 4.067 123.318 119.300 -0.081 0.000 2.482 537 C HA 0.518 4.979 4.460 0.001 0.000 0.317 537 C C -0.119 174.876 174.990 0.008 0.000 1.197 537 C CA -0.655 58.326 59.018 -0.062 0.000 1.432 537 C CB 0.647 28.270 27.740 -0.194 0.000 2.062 537 C HN 0.700 nan 8.230 nan 0.000 0.471 538 R N 5.510 125.998 120.500 -0.019 0.000 2.255 538 R HA 0.635 4.975 4.340 0.001 0.000 0.326 538 R C -0.859 175.385 176.300 -0.092 0.000 0.986 538 R CA -0.467 55.608 56.100 -0.041 0.000 0.847 538 R CB 0.591 30.899 30.300 0.014 0.000 1.111 538 R HN 0.819 nan 8.270 nan 0.000 0.452 539 I N 4.904 125.309 120.570 -0.274 0.000 2.352 539 I HA 0.062 4.233 4.170 0.001 0.000 0.290 539 I C -0.288 175.775 176.117 -0.091 0.000 1.036 539 I CA -0.531 60.618 61.300 -0.253 0.000 1.336 539 I CB 0.617 38.256 38.000 -0.600 0.000 1.407 539 I HN 0.573 nan 8.210 nan 0.000 0.497 540 Y N 6.811 127.098 120.300 -0.021 0.000 2.531 540 Y HA 0.421 4.972 4.550 0.001 0.000 0.347 540 Y C 0.267 176.228 175.900 0.102 0.000 1.024 540 Y CA -0.584 57.541 58.100 0.043 0.000 1.306 540 Y CB 0.566 39.094 38.460 0.113 0.000 1.149 540 Y HN 0.623 nan 8.280 nan 0.000 0.527 541 A N 9.400 132.163 122.820 -0.095 0.000 2.322 541 A HA 0.519 4.840 4.320 0.001 0.000 0.327 541 A C -2.837 174.714 177.584 -0.054 0.000 1.394 541 A CA -1.924 50.122 52.037 0.015 0.000 0.921 541 A CB -0.021 18.992 19.000 0.023 0.000 1.153 541 A HN 0.563 nan 8.150 nan 0.000 0.523 542 P HA 0.366 nan 4.420 nan 0.000 0.276 542 P C -0.649 176.635 177.300 -0.027 0.000 1.230 542 P CA -0.059 62.957 63.100 -0.141 0.000 0.776 542 P CB 1.309 32.781 31.700 -0.379 0.000 0.888 543 V N 2.590 122.488 119.914 -0.028 0.000 2.638 543 V HA 0.933 5.054 4.120 0.001 0.000 0.306 543 V C 0.371 176.460 176.094 -0.008 0.000 1.052 543 V CA -0.222 62.081 62.300 0.005 0.000 0.885 543 V CB 1.577 33.411 31.823 0.018 0.000 0.999 543 V HN 0.937 nan 8.190 nan 0.000 0.424 544 G N 2.279 111.079 108.800 0.000 0.000 2.352 544 G HA2 0.474 4.434 3.960 0.001 0.000 0.302 544 G HA3 0.474 4.434 3.960 0.001 0.000 0.302 544 G C -0.581 174.323 174.900 0.006 0.000 1.370 544 G CA -0.032 45.067 45.100 -0.002 0.000 0.918 544 G HN 0.963 nan 8.290 nan 0.000 0.610 545 T N -2.248 112.291 114.554 -0.025 0.000 2.814 545 T HA 0.454 4.805 4.350 0.001 0.000 0.284 545 T C 1.784 176.459 174.700 -0.041 0.000 0.998 545 T CA 0.604 62.673 62.100 -0.051 0.000 0.935 545 T CB 0.778 69.543 68.868 -0.170 0.000 1.167 545 T HN 1.149 nan 8.240 nan 0.000 0.545 546 H N 0.629 119.736 119.070 0.061 0.000 2.456 546 H HA -0.064 4.492 4.556 0.001 0.000 0.296 546 H C 1.219 176.595 175.328 0.080 0.000 1.079 546 H CA 1.442 57.535 56.048 0.076 0.000 1.322 546 H CB -0.283 29.522 29.762 0.071 0.000 1.388 546 H HN 0.780 nan 8.280 nan 0.000 0.538 547 E N 1.753 121.800 120.200 -0.256 0.000 2.516 547 E HA -0.043 4.307 4.350 0.001 0.000 0.199 547 E C 0.784 177.408 176.600 0.039 0.000 1.069 547 E CA 1.053 57.425 56.400 -0.047 0.000 0.876 547 E CB -0.285 29.343 29.700 -0.119 0.000 0.843 547 E HN 0.704 nan 8.360 nan 0.000 0.530 548 T N -2.495 112.091 114.554 0.052 0.000 3.111 548 T HA 0.195 4.545 4.350 0.001 0.000 0.284 548 T C 1.315 176.085 174.700 0.116 0.000 0.983 548 T CA -0.388 61.770 62.100 0.096 0.000 0.900 548 T CB -0.057 68.860 68.868 0.081 0.000 1.132 548 T HN 0.035 nan 8.240 nan 0.000 0.531 549 L N 0.876 122.182 121.223 0.138 0.000 2.202 549 L HA 0.420 4.760 4.340 0.001 0.000 0.205 549 L C 1.932 178.929 176.870 0.211 0.000 1.083 549 L CA 0.808 55.756 54.840 0.180 0.000 0.790 549 L CB -0.705 41.471 42.059 0.196 0.000 0.942 549 L HN 0.249 nan 8.230 nan 0.000 0.452 550 L N 0.616 121.948 121.223 0.181 0.000 2.017 550 L HA -0.349 3.991 4.340 0.001 0.000 0.234 550 L C 2.534 179.496 176.870 0.152 0.000 1.097 550 L CA 2.727 57.664 54.840 0.162 0.000 0.816 550 L CB -1.370 40.773 42.059 0.140 0.000 0.914 550 L HN 0.325 nan 8.230 nan 0.000 0.444 551 A N -2.010 120.902 122.820 0.153 0.000 1.892 551 A HA -0.323 3.997 4.320 0.001 0.000 0.218 551 A C 2.318 179.970 177.584 0.114 0.000 1.188 551 A CA 2.127 54.244 52.037 0.133 0.000 0.631 551 A CB -1.393 17.700 19.000 0.155 0.000 0.822 551 A HN 0.741 nan 8.150 nan 0.000 0.447 552 Y N 0.020 120.348 120.300 0.046 0.000 2.181 552 Y HA -0.181 4.369 4.550 0.001 0.000 0.288 552 Y C 2.158 178.031 175.900 -0.046 0.000 1.146 552 Y CA 1.834 59.940 58.100 0.009 0.000 1.164 552 Y CB -0.088 38.411 38.460 0.066 0.000 0.982 552 Y HN 0.277 nan 8.280 nan 0.000 0.515 553 L N -0.519 120.811 121.223 0.178 0.000 2.046 553 L HA -0.164 4.176 4.340 0.001 0.000 0.208 553 L C 2.175 179.025 176.870 -0.033 0.000 1.077 553 L CA 1.743 56.638 54.840 0.093 0.000 0.747 553 L CB -1.026 41.165 42.059 0.219 0.000 0.896 553 L HN 0.260 nan 8.230 nan 0.000 0.432 554 V N 0.537 120.453 119.914 0.004 0.000 2.287 554 V HA -0.299 3.821 4.120 0.001 0.000 0.248 554 V C 2.777 178.814 176.094 -0.095 0.000 1.053 554 V CA 2.047 64.340 62.300 -0.011 0.000 1.027 554 V CB -0.655 31.182 31.823 0.023 0.000 0.646 554 V HN 0.466 nan 8.190 nan 0.000 0.447 555 R N -0.599 119.791 120.500 -0.183 0.000 2.120 555 R HA -0.101 4.239 4.340 0.001 0.000 0.234 555 R C 2.486 178.586 176.300 -0.333 0.000 1.123 555 R CA 1.103 57.035 56.100 -0.279 0.000 0.975 555 R CB -0.163 29.883 30.300 -0.423 0.000 0.866 555 R HN 0.367 nan 8.270 nan 0.000 0.446 556 R N -0.174 120.056 120.500 -0.450 0.000 2.153 556 R HA -0.033 4.308 4.340 0.001 0.000 0.218 556 R C 1.887 178.013 176.300 -0.290 0.000 1.072 556 R CA 0.662 56.432 56.100 -0.551 0.000 0.990 556 R CB -0.335 29.298 30.300 -1.110 0.000 0.889 556 R HN 0.164 nan 8.270 nan 0.000 0.452 557 L N 0.609 121.741 121.223 -0.152 0.000 2.072 557 L HA -0.024 4.316 4.340 0.001 0.000 0.205 557 L C 2.275 179.132 176.870 -0.023 0.000 1.079 557 L CA 1.356 56.181 54.840 -0.025 0.000 0.752 557 L CB -0.789 41.287 42.059 0.029 0.000 0.906 557 L HN 0.069 nan 8.230 nan 0.000 0.436 558 L N -1.081 120.117 121.223 -0.041 0.000 2.093 558 L HA -0.203 4.138 4.340 0.001 0.000 0.208 558 L C 2.481 179.342 176.870 -0.016 0.000 1.085 558 L CA 1.234 56.070 54.840 -0.006 0.000 0.755 558 L CB -0.455 41.610 42.059 0.010 0.000 0.904 558 L HN 0.366 nan 8.230 nan 0.000 0.435 559 E N 0.442 120.604 120.200 -0.064 0.000 2.047 559 E HA -0.205 4.145 4.350 0.001 0.000 0.191 559 E C 1.915 178.498 176.600 -0.028 0.000 0.987 559 E CA 1.116 57.481 56.400 -0.057 0.000 0.799 559 E CB 0.117 29.753 29.700 -0.106 0.000 0.752 559 E HN 0.473 nan 8.360 nan 0.000 0.449 560 N N -0.340 118.344 118.700 -0.028 0.000 2.270 560 N HA -0.084 4.657 4.740 0.001 0.000 0.181 560 N C 1.738 177.252 175.510 0.006 0.000 1.016 560 N CA 1.103 54.157 53.050 0.007 0.000 0.870 560 N CB -0.023 38.491 38.487 0.045 0.000 0.979 560 N HN 0.205 nan 8.380 nan 0.000 0.431 561 G N 0.389 109.194 108.800 0.007 0.000 2.551 561 G HA2 0.174 4.134 3.960 0.001 0.000 0.216 561 G HA3 0.174 4.134 3.960 0.001 0.000 0.216 561 G C 0.503 175.404 174.900 0.002 0.000 1.137 561 G CA 0.191 45.297 45.100 0.010 0.000 0.798 561 G HN 0.335 nan 8.290 nan 0.000 0.536 562 A N 1.591 124.409 122.820 -0.003 0.000 2.520 562 A HA 0.234 4.555 4.320 0.001 0.000 0.245 562 A C 1.531 179.096 177.584 -0.031 0.000 1.072 562 A CA 0.220 52.248 52.037 -0.014 0.000 0.761 562 A CB 0.174 19.155 19.000 -0.032 0.000 1.004 562 A HN 0.452 nan 8.150 nan 0.000 0.499 563 N N 1.990 120.671 118.700 -0.032 0.000 2.521 563 N HA -0.132 4.609 4.740 0.001 0.000 0.188 563 N C 0.877 176.350 175.510 -0.062 0.000 1.146 563 N CA 1.465 54.489 53.050 -0.044 0.000 0.893 563 N CB -0.308 38.159 38.487 -0.034 0.000 0.975 563 N HN 0.637 nan 8.380 nan 0.000 0.451 564 T N -3.444 111.066 114.554 -0.074 0.000 3.067 564 T HA 0.137 4.487 4.350 0.001 0.000 0.257 564 T C 0.846 175.502 174.700 -0.073 0.000 1.105 564 T CA -0.251 61.792 62.100 -0.096 0.000 1.104 564 T CB -0.189 68.588 68.868 -0.153 0.000 0.925 564 T HN -0.008 nan 8.240 nan 0.000 0.498 565 S N 1.706 117.374 115.700 -0.054 0.000 2.533 565 S HA 0.323 4.794 4.470 0.001 0.000 0.282 565 S C 0.443 175.059 174.600 0.027 0.000 1.304 565 S CA -0.737 57.459 58.200 -0.007 0.000 1.063 565 S CB 0.325 63.523 63.200 -0.004 0.000 0.881 565 S HN 0.401 nan 8.310 nan 0.000 0.493 566 F N 4.788 124.699 119.950 -0.065 0.000 2.095 566 F HA -0.182 4.345 4.527 0.001 0.000 0.298 566 F C 2.112 177.886 175.800 -0.044 0.000 1.104 566 F CA 1.972 59.937 58.000 -0.058 0.000 1.232 566 F CB -0.399 38.566 39.000 -0.058 0.000 0.987 566 F HN 0.495 nan 8.300 nan 0.000 0.475 567 V N -0.854 119.168 119.914 0.180 0.000 2.720 567 V HA -0.251 3.869 4.120 0.001 0.000 0.256 567 V C 2.127 178.181 176.094 -0.067 0.000 1.082 567 V CA 2.139 64.478 62.300 0.065 0.000 1.101 567 V CB -1.228 30.657 31.823 0.103 0.000 0.693 567 V HN 0.594 nan 8.190 nan 0.000 0.479 568 N N 1.369 120.024 118.700 -0.075 0.000 2.278 568 N HA -0.070 4.670 4.740 0.001 0.000 0.181 568 N C 2.099 177.525 175.510 -0.141 0.000 1.023 568 N CA 1.433 54.432 53.050 -0.084 0.000 0.862 568 N CB 0.011 38.465 38.487 -0.055 0.000 1.003 568 N HN 0.514 nan 8.380 nan 0.000 0.431 569 R N 0.660 121.042 120.500 -0.197 0.000 2.092 569 R HA 0.024 4.365 4.340 0.001 0.000 0.231 569 R C 2.326 178.437 176.300 -0.315 0.000 1.119 569 R CA 0.804 56.763 56.100 -0.235 0.000 0.970 569 R CB -0.323 29.834 30.300 -0.239 0.000 0.864 569 R HN 0.278 nan 8.270 nan 0.000 0.440 570 I N 0.753 121.029 120.570 -0.491 0.000 2.454 570 I HA -0.210 3.961 4.170 0.001 0.000 0.254 570 I C 2.014 177.984 176.117 -0.245 0.000 1.156 570 I CA 0.970 61.989 61.300 -0.468 0.000 1.433 570 I CB -0.010 37.616 38.000 -0.624 0.000 1.082 570 I HN 0.179 nan 8.210 nan 0.000 0.432 571 A N -0.524 122.181 122.820 -0.191 0.000 2.016 571 A HA -0.153 4.168 4.320 0.001 0.000 0.217 571 A C 1.175 178.696 177.584 -0.105 0.000 1.162 571 A CA 0.699 52.663 52.037 -0.122 0.000 0.662 571 A CB -0.391 18.552 19.000 -0.095 0.000 0.812 571 A HN 0.468 nan 8.150 nan 0.000 0.450 572 D N 0.264 120.593 120.400 -0.118 0.000 2.367 572 D HA 0.109 4.750 4.640 0.001 0.000 0.255 572 D C 0.863 177.109 176.300 -0.091 0.000 1.300 572 D CA 0.367 54.311 54.000 -0.094 0.000 0.959 572 D CB 0.460 41.203 40.800 -0.095 0.000 1.064 572 D HN 0.100 nan 8.370 nan 0.000 0.509 573 T N 1.437 115.947 114.554 -0.073 0.000 2.977 573 T HA -0.163 4.188 4.350 0.001 0.000 0.271 573 T C 1.784 176.450 174.700 -0.057 0.000 1.105 573 T CA 1.658 63.719 62.100 -0.064 0.000 1.116 573 T CB 0.031 68.869 68.868 -0.051 0.000 0.878 573 T HN 0.482 nan 8.240 nan 0.000 0.509 574 S N 0.063 115.730 115.700 -0.055 0.000 2.527 574 S HA 0.177 4.648 4.470 0.001 0.000 0.222 574 S C 0.788 175.355 174.600 -0.054 0.000 0.985 574 S CA -0.234 57.938 58.200 -0.048 0.000 0.921 574 S CB -0.262 62.913 63.200 -0.041 0.000 0.772 574 S HN 0.464 nan 8.310 nan 0.000 0.529 575 L N 4.024 125.206 121.223 -0.069 0.000 2.342 575 L HA 0.370 4.711 4.340 0.001 0.000 0.285 575 L C -2.269 174.557 176.870 -0.074 0.000 1.095 575 L CA -2.063 52.731 54.840 -0.077 0.000 0.843 575 L CB 0.780 42.779 42.059 -0.102 0.000 1.201 575 L HN 0.160 nan 8.230 nan 0.000 0.445 576 P HA -0.055 nan 4.420 nan 0.000 0.264 576 P C 1.038 178.306 177.300 -0.054 0.000 1.183 576 P CA 0.012 63.082 63.100 -0.051 0.000 0.763 576 P CB 0.877 32.553 31.700 -0.041 0.000 0.807 577 L N 1.788 122.982 121.223 -0.047 0.000 2.043 577 L HA -0.232 4.109 4.340 0.001 0.000 0.212 577 L C 1.890 178.747 176.870 -0.021 0.000 1.075 577 L CA 1.745 56.562 54.840 -0.038 0.000 0.752 577 L CB -0.696 41.348 42.059 -0.025 0.000 0.891 577 L HN 0.329 nan 8.230 nan 0.000 0.432 578 D N -0.391 119.996 120.400 -0.022 0.000 2.221 578 D HA -0.181 4.459 4.640 0.001 0.000 0.204 578 D C 2.142 178.424 176.300 -0.030 0.000 0.982 578 D CA 0.999 54.988 54.000 -0.019 0.000 0.857 578 D CB 0.050 40.838 40.800 -0.020 0.000 0.934 578 D HN 0.414 nan 8.370 nan 0.000 0.475 579 E N -0.482 119.695 120.200 -0.039 0.000 2.086 579 E HA -0.073 4.277 4.350 0.001 0.000 0.190 579 E C 2.010 178.579 176.600 -0.050 0.000 0.975 579 E CA 0.002 56.372 56.400 -0.050 0.000 0.813 579 E CB 0.042 29.709 29.700 -0.055 0.000 0.768 579 E HN 0.099 nan 8.360 nan 0.000 0.457 580 L N 1.013 122.207 121.223 -0.049 0.000 2.042 580 L HA -0.120 4.220 4.340 0.001 0.000 0.210 580 L C 1.861 178.777 176.870 0.077 0.000 1.076 580 L CA 1.451 56.266 54.840 -0.041 0.000 0.749 580 L CB -0.102 41.886 42.059 -0.118 0.000 0.893 580 L HN 0.069 nan 8.230 nan 0.000 0.432 581 V N -2.206 117.750 119.914 0.070 0.000 3.110 581 V HA 0.593 4.714 4.120 0.001 0.000 0.368 581 V C 0.806 176.848 176.094 -0.087 0.000 1.332 581 V CA -0.340 62.011 62.300 0.085 0.000 1.287 581 V CB -1.369 30.538 31.823 0.141 0.000 1.277 581 V HN 0.331 nan 8.190 nan 0.000 0.502 582 A N 0.750 123.492 122.820 -0.130 0.000 2.462 582 A HA 0.370 4.690 4.320 0.001 0.000 0.243 582 A C 0.226 177.580 177.584 -0.382 0.000 1.076 582 A CA 0.039 51.965 52.037 -0.184 0.000 0.773 582 A CB 0.182 19.111 19.000 -0.118 0.000 1.010 582 A HN 0.616 nan 8.150 nan 0.000 0.493 583 D N 2.349 122.553 120.400 -0.326 0.000 2.401 583 D HA 0.237 4.878 4.640 0.001 0.000 0.254 583 D C -1.538 174.640 176.300 -0.203 0.000 1.192 583 D CA -1.503 52.291 54.000 -0.343 0.000 0.885 583 D CB 0.905 41.644 40.800 -0.102 0.000 1.147 583 D HN 0.140 nan 8.370 nan 0.000 0.478 584 P HA -0.167 nan 4.420 nan 0.000 0.216 584 P C 1.470 178.752 177.300 -0.030 0.000 1.150 584 P CA 0.509 63.559 63.100 -0.083 0.000 0.837 584 P CB 0.274 31.949 31.700 -0.041 0.000 0.786 585 V N -0.684 119.220 119.914 -0.017 0.000 2.358 585 V HA -0.216 3.905 4.120 0.001 0.000 0.246 585 V C 2.337 178.425 176.094 -0.010 0.000 1.047 585 V CA 2.438 64.736 62.300 -0.004 0.000 1.035 585 V CB -1.683 30.143 31.823 0.005 0.000 0.658 585 V HN 0.189 nan 8.190 nan 0.000 0.452 586 T N 0.281 114.821 114.554 -0.022 0.000 2.777 586 T HA -0.126 4.225 4.350 0.001 0.000 0.266 586 T C 2.059 176.745 174.700 -0.023 0.000 1.040 586 T CA 1.537 63.624 62.100 -0.023 0.000 1.141 586 T CB -0.370 68.479 68.868 -0.032 0.000 0.868 586 T HN 0.561 nan 8.240 nan 0.000 0.444 587 A N 0.872 123.671 122.820 -0.035 0.000 1.902 587 A HA -0.054 4.267 4.320 0.001 0.000 0.217 587 A C 2.554 180.137 177.584 -0.001 0.000 1.181 587 A CA 1.305 53.323 52.037 -0.033 0.000 0.623 587 A CB -0.987 17.979 19.000 -0.056 0.000 0.818 587 A HN 0.359 nan 8.150 nan 0.000 0.443 588 V N 0.002 119.933 119.914 0.029 0.000 2.427 588 V HA -0.241 3.879 4.120 0.001 0.000 0.248 588 V C 2.375 178.498 176.094 0.048 0.000 1.051 588 V CA 2.222 64.574 62.300 0.087 0.000 1.048 588 V CB -0.711 31.170 31.823 0.096 0.000 0.666 588 V HN 0.636 nan 8.190 nan 0.000 0.456 589 E N -0.399 119.812 120.200 0.017 0.000 2.152 589 E HA -0.220 4.130 4.350 0.001 0.000 0.192 589 E C 2.226 178.830 176.600 0.007 0.000 0.983 589 E CA 0.901 57.305 56.400 0.008 0.000 0.818 589 E CB -0.037 29.663 29.700 -0.001 0.000 0.758 589 E HN 0.411 nan 8.360 nan 0.000 0.467 590 K N 0.804 121.205 120.400 0.002 0.000 2.002 590 K HA -0.110 4.211 4.320 0.001 0.000 0.209 590 K C 1.972 178.573 176.600 0.002 0.000 1.048 590 K CA 0.913 57.197 56.287 -0.004 0.000 0.930 590 K CB -0.224 32.267 32.500 -0.015 0.000 0.714 590 K HN 0.030 nan 8.250 nan 0.000 0.438 591 L N -0.079 121.150 121.223 0.010 0.000 2.012 591 L HA -0.232 4.109 4.340 0.001 0.000 0.210 591 L C 2.362 179.249 176.870 0.028 0.000 1.073 591 L CA 1.491 56.341 54.840 0.017 0.000 0.748 591 L CB -0.623 41.459 42.059 0.038 0.000 0.891 591 L HN 0.234 nan 8.230 nan 0.000 0.431 592 A N -1.105 121.735 122.820 0.034 0.000 1.986 592 A HA -0.266 4.055 4.320 0.001 0.000 0.220 592 A C 2.299 179.892 177.584 0.016 0.000 1.171 592 A CA 1.700 53.753 52.037 0.027 0.000 0.640 592 A CB -0.467 18.544 19.000 0.017 0.000 0.811 592 A HN 0.457 nan 8.150 nan 0.000 0.451 593 Q N -0.831 118.975 119.800 0.011 0.000 2.137 593 Q HA -0.151 4.190 4.340 0.001 0.000 0.198 593 Q C 2.176 178.179 176.000 0.006 0.000 0.960 593 Q CA 1.692 57.499 55.803 0.006 0.000 0.847 593 Q CB -0.109 28.630 28.738 0.002 0.000 0.915 593 Q HN 0.895 nan 8.270 nan 0.000 0.448 594 Q N -0.080 119.723 119.800 0.005 0.000 2.212 594 Q HA -0.085 4.256 4.340 0.001 0.000 0.199 594 Q C 0.816 176.821 176.000 0.008 0.000 0.950 594 Q CA 0.928 56.733 55.803 0.003 0.000 0.863 594 Q CB 0.329 29.066 28.738 -0.003 0.000 0.944 594 Q HN 0.371 nan 8.270 nan 0.000 0.465 595 E N -1.378 118.831 120.200 0.014 0.000 2.476 595 E HA 0.152 4.503 4.350 0.001 0.000 0.199 595 E C 0.712 177.325 176.600 0.023 0.000 1.021 595 E CA 0.360 56.773 56.400 0.021 0.000 0.907 595 E CB 0.891 30.609 29.700 0.031 0.000 0.974 595 E HN 0.526 nan 8.360 nan 0.000 0.489 596 G N 1.939 110.750 108.800 0.019 0.000 2.179 596 G HA2 -0.328 3.633 3.960 0.001 0.000 0.260 596 G HA3 -0.328 3.633 3.960 0.001 0.000 0.260 596 G C 0.144 175.056 174.900 0.019 0.000 0.977 596 G CA 0.669 45.780 45.100 0.017 0.000 0.641 596 G HN 0.312 nan 8.290 nan 0.000 0.533 597 Q N -0.743 119.071 119.800 0.024 0.000 2.472 597 Q HA 0.549 4.889 4.340 0.001 0.000 0.281 597 Q C -1.032 174.982 176.000 0.024 0.000 0.997 597 Q CA -0.425 55.392 55.803 0.022 0.000 0.828 597 Q CB 1.148 29.903 28.738 0.028 0.000 1.443 597 Q HN 0.155 nan 8.270 nan 0.000 0.390 598 T N 1.118 115.676 114.554 0.006 0.000 2.806 598 T HA 0.530 4.881 4.350 0.001 0.000 0.290 598 T C 0.429 175.097 174.700 -0.053 0.000 0.966 598 T CA 0.774 62.864 62.100 -0.017 0.000 1.060 598 T CB 0.942 69.788 68.868 -0.036 0.000 0.927 598 T HN 0.974 nan 8.240 nan 0.000 0.485 599 G N 3.209 111.950 108.800 -0.099 0.000 2.256 599 G HA2 -0.191 3.769 3.960 0.001 0.000 0.272 599 G HA3 -0.191 3.769 3.960 0.001 0.000 0.272 599 G C -0.033 174.885 174.900 0.030 0.000 1.076 599 G CA -0.499 44.431 45.100 -0.285 0.000 0.882 599 G HN 0.675 nan 8.290 nan 0.000 0.497 600 L N 0.273 121.615 121.223 0.199 0.000 2.397 600 L HA 0.330 4.670 4.340 0.001 0.000 0.271 600 L C -1.224 175.833 176.870 0.312 0.000 1.148 600 L CA -1.934 53.027 54.840 0.202 0.000 0.825 600 L CB 0.783 42.926 42.059 0.141 0.000 1.117 600 L HN 0.012 nan 8.230 nan 0.000 0.456 601 P HA -0.068 nan 4.420 nan 0.000 0.270 601 P C -0.509 176.917 177.300 0.209 0.000 1.227 601 P CA -0.185 63.076 63.100 0.269 0.000 0.788 601 P CB 0.233 32.068 31.700 0.225 0.000 0.926 602 H N 3.835 122.949 119.070 0.074 0.000 3.107 602 H HA -0.012 4.545 4.556 0.001 0.000 0.301 602 H C -1.257 174.093 175.328 0.038 0.000 0.981 602 H CA -1.406 54.652 56.048 0.016 0.000 1.443 602 H CB 0.112 29.883 29.762 0.016 0.000 1.479 602 H HN 0.243 nan 8.280 nan 0.000 0.564 603 P HA -0.200 nan 4.420 nan 0.000 0.218 603 P C 0.400 177.841 177.300 0.235 0.000 1.152 603 P CA 1.911 65.141 63.100 0.216 0.000 0.857 603 P CB 0.253 32.026 31.700 0.121 0.000 0.787 604 K N -0.972 119.629 120.400 0.336 0.000 2.417 604 K HA 0.214 4.535 4.320 0.001 0.000 0.196 604 K C 0.636 177.198 176.600 -0.064 0.000 1.023 604 K CA 0.153 56.466 56.287 0.044 0.000 1.122 604 K CB 0.071 32.540 32.500 -0.052 0.000 0.850 604 K HN 0.229 nan 8.250 nan 0.000 0.521 605 I N 2.648 123.213 120.570 -0.009 0.000 2.668 605 I HA 0.223 4.393 4.170 0.001 0.000 0.276 605 I C -2.589 173.595 176.117 0.112 0.000 1.139 605 I CA -2.279 59.009 61.300 -0.019 0.000 1.133 605 I CB 0.982 38.897 38.000 -0.141 0.000 1.327 605 I HN -0.141 nan 8.210 nan 0.000 0.520 606 P HA 0.271 nan 4.420 nan 0.000 0.278 606 P C -0.178 177.281 177.300 0.265 0.000 1.266 606 P CA -0.543 62.662 63.100 0.175 0.000 0.807 606 P CB 0.775 32.541 31.700 0.111 0.000 1.094 607 L N 2.414 123.755 121.223 0.196 0.000 2.525 607 L HA 0.010 4.351 4.340 0.001 0.000 0.278 607 L C -0.926 175.941 176.870 -0.006 0.000 1.218 607 L CA -1.086 53.809 54.840 0.091 0.000 0.878 607 L CB -0.310 41.771 42.059 0.037 0.000 1.127 607 L HN 0.347 nan 8.230 nan 0.000 0.492 608 P HA -0.210 nan 4.420 nan 0.000 0.219 608 P C 0.608 177.883 177.300 -0.043 0.000 1.145 608 P CA 1.610 64.628 63.100 -0.135 0.000 0.813 608 P CB 0.034 31.569 31.700 -0.275 0.000 0.771 609 R N -0.949 119.527 120.500 -0.039 0.000 2.466 609 R HA 0.154 4.494 4.340 0.001 0.000 0.279 609 R C 0.021 176.338 176.300 0.028 0.000 0.976 609 R CA 0.054 56.150 56.100 -0.007 0.000 1.081 609 R CB 0.071 30.354 30.300 -0.028 0.000 1.215 609 R HN 0.065 nan 8.270 nan 0.000 0.546 610 D N -0.264 120.163 120.400 0.045 0.000 2.620 610 D HA 0.095 4.736 4.640 0.001 0.000 0.260 610 D C 0.512 176.852 176.300 0.066 0.000 1.367 610 D CA -0.036 53.997 54.000 0.055 0.000 0.805 610 D CB 0.849 41.681 40.800 0.053 0.000 1.096 610 D HN 0.026 nan 8.370 nan 0.000 0.488 611 L N -0.517 120.759 121.223 0.089 0.000 2.357 611 L HA 0.212 4.553 4.340 0.001 0.000 0.211 611 L C 0.332 177.229 176.870 0.046 0.000 1.075 611 L CA 0.832 55.717 54.840 0.074 0.000 0.830 611 L CB 0.024 42.143 42.059 0.101 0.000 0.996 611 L HN -0.010 nan 8.230 nan 0.000 0.467 612 Y N 0.000 120.300 120.300 -0.001 0.000 2.660 612 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 612 Y CA 0.000 58.099 58.100 -0.002 0.000 1.940 612 Y CB 0.000 38.456 38.460 -0.007 0.000 1.050 612 Y HN 0.000 nan 8.280 nan 0.000 0.758