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 2pga_1_F DATA FIRST_RESID 4003 DATA SEQUENCE KSDVFHLGLT KNDLQGAQLA IVPGDPERVE KIAALMDKPV KLASHREFTS DATA SEQUENCE WRAELDGKAV IVCSTGIGGP STSIAVEELA QLGIRTFLRI GTTGAIQPHI DATA SEQUENCE NVGDVLVTTA SVRLDGASLH FAPMEFPAVA DFACTTALVE AAKSIGATTH DATA SEQUENCE VGVTASSDTF YPGQERYDTY SGRVVRRFKG SMEEWQAMGV MNYEMESATL DATA SEQUENCE LTMCASQGLR AGMVAGVIVN RTQQEXXXXX XXXXXXSHAV KIVVEAARRL DATA SEQUENCE L 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 4003 K HA 0.000 nan 4.320 nan 0.000 0.191 4003 K C 0.000 176.598 176.600 -0.004 0.000 0.988 4003 K CA 0.000 56.285 56.287 -0.002 0.000 0.838 4003 K CB 0.000 32.494 32.500 -0.010 0.000 1.064 4004 S N 1.071 116.767 115.700 -0.007 0.000 2.582 4004 S HA 0.347 4.817 4.470 0.000 0.000 0.287 4004 S C -1.220 173.385 174.600 0.008 0.000 1.146 4004 S CA -0.440 57.756 58.200 -0.006 0.000 0.941 4004 S CB 1.389 64.565 63.200 -0.041 0.000 1.115 4004 S HN 0.228 nan 8.310 nan 0.000 0.458 4005 D N 2.025 122.435 120.400 0.016 0.000 2.349 4005 D HA 0.136 4.776 4.640 0.000 0.000 0.224 4005 D C 0.867 177.191 176.300 0.041 0.000 1.029 4005 D CA 0.951 54.966 54.000 0.025 0.000 0.879 4005 D CB 0.424 41.237 40.800 0.022 0.000 0.906 4005 D HN 0.520 nan 8.370 nan 0.000 0.528 4006 V N -2.915 117.026 119.914 0.044 0.000 3.078 4006 V HA 0.369 4.490 4.120 0.000 0.000 0.311 4006 V C 0.715 176.866 176.094 0.096 0.000 1.138 4006 V CA -1.046 61.300 62.300 0.078 0.000 1.007 4006 V CB 1.751 33.610 31.823 0.060 0.000 1.045 4006 V HN -0.187 nan 8.190 nan 0.000 0.432 4007 F N 1.237 121.171 119.950 -0.027 0.000 2.163 4007 F HA 0.102 4.629 4.527 0.000 0.000 0.297 4007 F C 1.887 177.547 175.800 -0.233 0.000 1.094 4007 F CA 2.384 60.298 58.000 -0.142 0.000 1.290 4007 F CB -0.153 38.732 39.000 -0.192 0.000 1.017 4007 F HN 0.820 nan 8.300 nan 0.000 0.483 4008 H N -1.188 117.771 119.070 -0.185 0.000 2.557 4008 H HA 0.252 4.809 4.556 0.000 0.000 0.281 4008 H C 2.055 177.296 175.328 -0.145 0.000 0.990 4008 H CA 0.961 56.857 56.048 -0.253 0.000 1.278 4008 H CB -0.102 29.588 29.762 -0.120 0.000 1.451 4008 H HN 0.157 nan 8.280 nan 0.000 0.516 4009 L N -0.463 120.742 121.223 -0.031 0.000 2.313 4009 L HA 0.141 4.482 4.340 0.000 0.000 0.214 4009 L C 1.193 178.151 176.870 0.147 0.000 1.119 4009 L CA 0.684 55.543 54.840 0.032 0.000 0.809 4009 L CB -0.235 41.801 42.059 -0.039 0.000 0.933 4009 L HN 0.523 nan 8.230 nan 0.000 0.449 4010 G N 1.272 110.068 108.800 -0.006 0.000 2.221 4010 G HA2 -0.272 3.688 3.960 0.000 0.000 0.265 4010 G HA3 -0.272 3.688 3.960 0.000 0.000 0.265 4010 G C -0.111 174.836 174.900 0.077 0.000 1.041 4010 G CA 0.117 45.206 45.100 -0.018 0.000 0.807 4010 G HN 0.244 nan 8.290 nan 0.000 0.502 4011 L N -0.029 121.220 121.223 0.043 0.000 2.333 4011 L HA 0.843 5.183 4.340 0.000 0.000 0.269 4011 L C 0.828 177.711 176.870 0.021 0.000 1.010 4011 L CA -0.531 54.330 54.840 0.037 0.000 0.818 4011 L CB 2.303 44.385 42.059 0.038 0.000 1.306 4011 L HN 0.354 nan 8.230 nan 0.000 0.430 4012 T N -3.125 111.438 114.554 0.015 0.000 2.942 4012 T HA 0.301 4.651 4.350 0.000 0.000 0.289 4012 T C 0.622 175.328 174.700 0.011 0.000 1.044 4012 T CA -0.841 61.267 62.100 0.012 0.000 1.023 4012 T CB 2.090 70.962 68.868 0.007 0.000 1.123 4012 T HN 0.602 nan 8.240 nan 0.000 0.512 4013 K N 0.483 120.889 120.400 0.011 0.000 2.103 4013 K HA -0.205 4.115 4.320 0.000 0.000 0.207 4013 K C 2.046 178.649 176.600 0.004 0.000 1.048 4013 K CA 1.649 57.942 56.287 0.009 0.000 0.930 4013 K CB -0.285 32.221 32.500 0.009 0.000 0.716 4013 K HN 0.616 nan 8.250 nan 0.000 0.444 4014 N N 1.308 120.009 118.700 0.003 0.000 2.104 4014 N HA -0.166 4.574 4.740 0.000 0.000 0.190 4014 N C 1.016 176.523 175.510 -0.004 0.000 1.024 4014 N CA 1.698 54.748 53.050 -0.001 0.000 0.853 4014 N CB -0.218 38.267 38.487 -0.002 0.000 1.008 4014 N HN 0.182 nan 8.380 nan 0.000 0.424 4015 D N -0.356 120.042 120.400 -0.003 0.000 2.190 4015 D HA -0.136 4.504 4.640 0.000 0.000 0.200 4015 D C 1.534 177.831 176.300 -0.004 0.000 0.992 4015 D CA 0.686 54.682 54.000 -0.007 0.000 0.854 4015 D CB -0.118 40.679 40.800 -0.003 0.000 0.936 4015 D HN 0.271 nan 8.370 nan 0.000 0.462 4016 L N 0.259 121.482 121.223 -0.000 0.000 2.418 4016 L HA 0.027 4.367 4.340 0.000 0.000 0.218 4016 L C 0.724 177.592 176.870 -0.004 0.000 1.125 4016 L CA 0.466 55.306 54.840 -0.001 0.000 0.835 4016 L CB -0.257 41.800 42.059 -0.003 0.000 0.953 4016 L HN -0.077 nan 8.230 nan 0.000 0.454 4017 Q N 0.068 119.865 119.800 -0.004 0.000 2.453 4017 Q HA -0.265 4.075 4.340 0.000 0.000 0.294 4017 Q C 1.248 177.244 176.000 -0.006 0.000 1.295 4017 Q CA 0.960 56.760 55.803 -0.004 0.000 0.853 4017 Q CB -2.191 26.545 28.738 -0.003 0.000 1.193 4017 Q HN 0.668 nan 8.270 nan 0.000 0.461 4018 G N -1.981 106.815 108.800 -0.008 0.000 2.159 4018 G HA2 -0.270 3.690 3.960 0.000 0.000 0.256 4018 G HA3 -0.270 3.690 3.960 0.000 0.000 0.256 4018 G C 0.363 175.252 174.900 -0.018 0.000 0.977 4018 G CA 0.419 45.513 45.100 -0.011 0.000 0.652 4018 G HN 1.265 nan 8.290 nan 0.000 0.531 4019 A N -0.324 122.484 122.820 -0.021 0.000 2.540 4019 A HA 0.533 4.853 4.320 0.000 0.000 0.239 4019 A C 1.086 178.637 177.584 -0.056 0.000 1.061 4019 A CA 1.419 53.436 52.037 -0.034 0.000 0.758 4019 A CB 0.198 19.180 19.000 -0.031 0.000 0.991 4019 A HN 0.586 nan 8.150 nan 0.000 0.502 4020 Q N 0.844 120.601 119.800 -0.073 0.000 2.164 4020 Q HA 0.321 4.661 4.340 0.000 0.000 0.226 4020 Q C -0.506 175.393 176.000 -0.168 0.000 0.813 4020 Q CA 0.002 55.745 55.803 -0.100 0.000 0.978 4020 Q CB 0.719 29.418 28.738 -0.066 0.000 1.149 4020 Q HN 0.731 nan 8.270 nan 0.000 0.489 4021 L N 0.622 121.749 121.223 -0.161 0.000 2.386 4021 L HA 0.802 5.143 4.340 0.000 0.000 0.271 4021 L C -1.707 175.043 176.870 -0.201 0.000 0.993 4021 L CA -0.647 54.069 54.840 -0.205 0.000 0.819 4021 L CB 1.725 43.712 42.059 -0.121 0.000 1.294 4021 L HN -0.087 nan 8.230 nan 0.000 0.414 4022 A N 5.603 128.253 122.820 -0.284 0.000 2.371 4022 A HA 0.736 5.056 4.320 0.000 0.000 0.311 4022 A C -1.013 176.542 177.584 -0.048 0.000 1.068 4022 A CA -0.572 51.375 52.037 -0.150 0.000 0.744 4022 A CB 1.138 20.045 19.000 -0.156 0.000 1.239 4022 A HN 0.662 nan 8.150 nan 0.000 0.435 4023 I N 2.492 123.067 120.570 0.008 0.000 2.331 4023 I HA 0.388 4.558 4.170 0.000 0.000 0.292 4023 I C -0.265 175.896 176.117 0.073 0.000 0.998 4023 I CA -0.734 60.588 61.300 0.037 0.000 1.267 4023 I CB 1.758 39.769 38.000 0.017 0.000 1.386 4023 I HN 0.448 nan 8.210 nan 0.000 0.476 4024 V N 5.151 125.123 119.914 0.097 0.000 2.276 4024 V HA 0.499 4.619 4.120 0.000 0.000 0.268 4024 V C -2.649 173.492 176.094 0.078 0.000 1.032 4024 V CA -2.028 60.341 62.300 0.114 0.000 0.810 4024 V CB 0.278 32.202 31.823 0.168 0.000 1.060 4024 V HN 0.443 nan 8.190 nan 0.000 0.446 4025 P HA 0.367 nan 4.420 nan 0.000 0.276 4025 P C 1.097 178.422 177.300 0.042 0.000 1.261 4025 P CA 0.194 63.316 63.100 0.036 0.000 0.800 4025 P CB 1.506 33.215 31.700 0.015 0.000 1.066 4026 G N -0.503 108.312 108.800 0.024 0.000 2.408 4026 G HA2 -0.080 3.880 3.960 0.000 0.000 0.215 4026 G HA3 -0.080 3.880 3.960 0.000 0.000 0.215 4026 G C 0.150 175.051 174.900 0.001 0.000 1.156 4026 G CA 0.484 45.594 45.100 0.017 0.000 0.793 4026 G HN 0.524 nan 8.290 nan 0.000 0.535 4027 D N 0.442 120.837 120.400 -0.008 0.000 2.313 4027 D HA 0.250 4.890 4.640 0.000 0.000 0.239 4027 D C -1.101 175.191 176.300 -0.014 0.000 1.142 4027 D CA -2.540 51.447 54.000 -0.022 0.000 0.847 4027 D CB 2.107 42.889 40.800 -0.030 0.000 1.082 4027 D HN -0.006 nan 8.370 nan 0.000 0.480 4028 P HA -0.157 nan 4.420 nan 0.000 0.218 4028 P C 0.470 177.770 177.300 0.000 0.000 1.148 4028 P CA 1.060 64.165 63.100 0.010 0.000 0.822 4028 P CB 0.350 32.048 31.700 -0.003 0.000 0.784 4029 E N -0.735 119.452 120.200 -0.021 0.000 2.478 4029 E HA -0.061 4.289 4.350 0.000 0.000 0.198 4029 E C 1.657 178.220 176.600 -0.063 0.000 1.046 4029 E CA 0.279 56.659 56.400 -0.033 0.000 0.870 4029 E CB -0.143 29.537 29.700 -0.033 0.000 0.818 4029 E HN 0.126 nan 8.360 nan 0.000 0.527 4030 R N -0.068 120.394 120.500 -0.063 0.000 2.334 4030 R HA 0.105 4.445 4.340 0.000 0.000 0.212 4030 R C 1.911 178.135 176.300 -0.127 0.000 0.897 4030 R CA 0.110 56.159 56.100 -0.085 0.000 1.056 4030 R CB -0.256 30.010 30.300 -0.056 0.000 1.046 4030 R HN 0.068 nan 8.270 nan 0.000 0.513 4031 V N 1.310 121.147 119.914 -0.128 0.000 2.295 4031 V HA -0.226 3.895 4.120 0.000 0.000 0.246 4031 V C 2.440 178.260 176.094 -0.457 0.000 1.049 4031 V CA 2.102 64.299 62.300 -0.173 0.000 1.024 4031 V CB -0.358 31.444 31.823 -0.034 0.000 0.648 4031 V HN 0.359 nan 8.190 nan 0.000 0.447 4032 E N 0.447 120.238 120.200 -0.682 0.000 2.085 4032 E HA -0.281 4.069 4.350 0.000 0.000 0.194 4032 E C 2.227 178.434 176.600 -0.656 0.000 0.994 4032 E CA 1.558 57.265 56.400 -1.154 0.000 0.801 4032 E CB -0.077 29.102 29.700 -0.868 0.000 0.743 4032 E HN 0.612 nan 8.360 nan 0.000 0.453 4033 K N 0.165 120.343 120.400 -0.370 0.000 2.063 4033 K HA -0.163 4.157 4.320 0.000 0.000 0.208 4033 K C 2.260 178.741 176.600 -0.198 0.000 1.048 4033 K CA 1.718 57.866 56.287 -0.232 0.000 0.928 4033 K CB -0.207 32.202 32.500 -0.152 0.000 0.713 4033 K HN 0.251 nan 8.250 nan 0.000 0.442 4034 I N 1.010 121.466 120.570 -0.190 0.000 2.233 4034 I HA -0.228 3.943 4.170 0.000 0.000 0.243 4034 I C 2.544 178.586 176.117 -0.126 0.000 1.093 4034 I CA 0.981 62.206 61.300 -0.124 0.000 1.380 4034 I CB -0.373 37.574 38.000 -0.088 0.000 1.067 4034 I HN 0.136 nan 8.210 nan 0.000 0.413 4035 A N 0.765 123.472 122.820 -0.188 0.000 1.978 4035 A HA -0.202 4.118 4.320 0.000 0.000 0.220 4035 A C 2.462 179.988 177.584 -0.096 0.000 1.170 4035 A CA 1.884 53.851 52.037 -0.117 0.000 0.636 4035 A CB -0.821 18.101 19.000 -0.130 0.000 0.810 4035 A HN 0.451 nan 8.150 nan 0.000 0.448 4036 A N -0.484 122.231 122.820 -0.174 0.000 2.067 4036 A HA 0.086 4.407 4.320 0.000 0.000 0.219 4036 A C 1.895 179.445 177.584 -0.056 0.000 1.158 4036 A CA 1.091 53.062 52.037 -0.110 0.000 0.661 4036 A CB -0.491 18.422 19.000 -0.146 0.000 0.801 4036 A HN 0.488 nan 8.150 nan 0.000 0.452 4037 L N -1.304 119.884 121.223 -0.058 0.000 2.551 4037 L HA 0.049 4.389 4.340 0.000 0.000 0.228 4037 L C 0.992 177.852 176.870 -0.016 0.000 1.153 4037 L CA 0.241 55.061 54.840 -0.034 0.000 0.851 4037 L CB -0.444 41.595 42.059 -0.034 0.000 0.959 4037 L HN 0.459 nan 8.230 nan 0.000 0.451 4038 M N -1.793 117.802 119.600 -0.008 0.000 2.861 4038 M HA 0.331 4.812 4.480 0.000 0.000 0.294 4038 M C -0.785 175.527 176.300 0.019 0.000 1.185 4038 M CA -0.922 54.382 55.300 0.006 0.000 0.809 4038 M CB 1.263 33.869 32.600 0.011 0.000 1.722 4038 M HN -0.220 nan 8.290 nan 0.000 0.496 4039 D N 1.053 121.466 120.400 0.023 0.000 2.283 4039 D HA 0.199 4.839 4.640 0.000 0.000 0.248 4039 D C -0.492 175.835 176.300 0.045 0.000 1.072 4039 D CA -0.024 53.993 54.000 0.028 0.000 0.929 4039 D CB 0.694 41.506 40.800 0.020 0.000 1.182 4039 D HN 0.427 nan 8.370 nan 0.000 0.433 4040 K N -0.345 120.084 120.400 0.048 0.000 3.278 4040 K HA -0.137 4.183 4.320 0.000 0.000 0.270 4040 K C -2.288 174.368 176.600 0.094 0.000 0.955 4040 K CA 0.092 56.414 56.287 0.057 0.000 0.723 4040 K CB -1.392 31.130 32.500 0.038 0.000 1.382 4040 K HN 0.377 nan 8.250 nan 0.000 0.461 4041 P HA 0.103 nan 4.420 nan 0.000 0.271 4041 P C -0.309 177.167 177.300 0.293 0.000 1.226 4041 P CA -0.014 63.252 63.100 0.277 0.000 0.765 4041 P CB 1.187 33.069 31.700 0.304 0.000 0.835 4042 V N 4.120 124.150 119.914 0.193 0.000 2.638 4042 V HA 0.295 4.416 4.120 0.000 0.000 0.306 4042 V C 0.453 176.206 176.094 -0.568 0.000 1.052 4042 V CA -0.941 61.272 62.300 -0.146 0.000 0.885 4042 V CB 2.085 33.845 31.823 -0.105 0.000 0.999 4042 V HN 0.484 nan 8.190 nan 0.000 0.424 4043 K N 3.239 122.846 120.400 -1.322 0.000 2.350 4043 K HA 0.443 4.763 4.320 0.000 0.000 0.279 4043 K C 0.054 176.234 176.600 -0.700 0.000 1.027 4043 K CA -0.214 55.049 56.287 -1.707 0.000 0.969 4043 K CB 0.856 32.341 32.500 -1.691 0.000 0.954 4043 K HN 0.649 nan 8.250 nan 0.000 0.474 4044 L N 2.414 123.352 121.223 -0.475 0.000 2.435 4044 L HA 0.381 4.721 4.340 0.000 0.000 0.195 4044 L C 0.357 177.134 176.870 -0.154 0.000 1.072 4044 L CA 0.110 54.821 54.840 -0.215 0.000 0.833 4044 L CB 0.409 42.412 42.059 -0.094 0.000 1.081 4044 L HN 0.771 nan 8.230 nan 0.000 0.485 4045 A N -1.089 121.654 122.820 -0.130 0.000 2.608 4045 A HA 0.640 4.960 4.320 0.000 0.000 0.292 4045 A C -1.206 176.301 177.584 -0.129 0.000 1.066 4045 A CA -0.287 51.684 52.037 -0.111 0.000 0.676 4045 A CB 1.711 20.735 19.000 0.041 0.000 1.277 4045 A HN -0.141 nan 8.150 nan 0.000 0.413 4046 S N 0.802 116.296 115.700 -0.344 0.000 2.680 4046 S HA 0.618 5.088 4.470 0.000 0.000 0.262 4046 S C -1.771 172.544 174.600 -0.475 0.000 1.138 4046 S CA -0.468 57.588 58.200 -0.240 0.000 1.072 4046 S CB 0.220 63.347 63.200 -0.122 0.000 1.097 4046 S HN 0.725 nan 8.310 nan 0.000 0.468 4047 H N 3.620 122.747 119.070 0.095 0.000 2.782 4047 H HA 0.540 5.096 4.556 0.000 0.000 0.347 4047 H C 0.596 175.975 175.328 0.084 0.000 1.038 4047 H CA -0.453 55.644 56.048 0.081 0.000 1.255 4047 H CB 1.515 31.331 29.762 0.090 0.000 1.623 4047 H HN 0.757 nan 8.280 nan 0.000 0.525 4048 R N 0.553 121.118 120.500 0.107 0.000 3.835 4048 R HA -0.220 4.120 4.340 0.000 0.000 0.455 4048 R C 0.962 177.152 176.300 -0.183 0.000 0.241 4048 R CA 1.835 57.908 56.100 -0.045 0.000 1.439 4048 R CB -0.775 29.491 30.300 -0.057 0.000 0.987 4048 R HN 0.752 nan 8.270 nan 0.000 0.570 4049 E N 2.052 121.958 120.200 -0.489 0.000 2.445 4049 E HA 0.038 4.388 4.350 0.000 0.000 0.189 4049 E C -0.142 176.194 176.600 -0.440 0.000 1.069 4049 E CA 0.582 56.699 56.400 -0.473 0.000 0.871 4049 E CB 0.046 29.435 29.700 -0.518 0.000 0.991 4049 E HN 0.353 nan 8.360 nan 0.000 0.481 4050 F N 1.497 121.482 119.950 0.059 0.000 2.293 4050 F HA 0.302 4.829 4.527 0.000 0.000 0.370 4050 F C 0.152 175.994 175.800 0.070 0.000 1.090 4050 F CA -0.754 57.289 58.000 0.073 0.000 1.133 4050 F CB 1.521 40.580 39.000 0.097 0.000 1.360 4050 F HN -0.302 nan 8.300 nan 0.000 0.489 4051 T N 1.998 116.683 114.554 0.219 0.000 2.771 4051 T HA 0.493 4.843 4.350 0.000 0.000 0.281 4051 T C -0.346 174.500 174.700 0.244 0.000 0.982 4051 T CA -0.771 61.442 62.100 0.189 0.000 0.978 4051 T CB 1.250 70.217 68.868 0.166 0.000 0.930 4051 T HN 0.521 nan 8.240 nan 0.000 0.447 4052 S N 2.134 117.975 115.700 0.236 0.000 2.521 4052 S HA 0.777 5.247 4.470 0.000 0.000 0.295 4052 S C -1.619 173.142 174.600 0.269 0.000 1.098 4052 S CA -1.020 57.324 58.200 0.241 0.000 0.999 4052 S CB 1.246 64.535 63.200 0.148 0.000 1.034 4052 S HN 0.649 nan 8.310 nan 0.000 0.483 4053 W N 1.149 122.462 121.300 0.021 0.000 2.864 4053 W HA 0.676 5.336 4.660 0.000 0.000 0.343 4053 W C 0.221 176.745 176.519 0.007 0.000 1.109 4053 W CA -0.827 56.524 57.345 0.010 0.000 1.192 4053 W CB 1.848 31.312 29.460 0.006 0.000 1.426 4053 W HN 0.768 nan 8.180 nan 0.000 0.529 4054 R N 1.459 122.074 120.500 0.192 0.000 2.732 4054 R HA 0.903 5.243 4.340 0.000 0.000 0.278 4054 R C -0.645 175.745 176.300 0.150 0.000 0.976 4054 R CA -0.343 55.831 56.100 0.122 0.000 0.963 4054 R CB 1.587 31.915 30.300 0.046 0.000 1.150 4054 R HN 0.651 nan 8.270 nan 0.000 0.478 4055 A N 2.010 124.892 122.820 0.102 0.000 2.535 4055 A HA 0.484 4.804 4.320 0.000 0.000 0.296 4055 A C -1.632 175.980 177.584 0.047 0.000 1.248 4055 A CA -0.671 51.418 52.037 0.088 0.000 0.686 4055 A CB 1.721 20.775 19.000 0.091 0.000 1.315 4055 A HN 0.710 nan 8.150 nan 0.000 0.460 4056 E N -0.551 119.671 120.200 0.037 0.000 2.272 4056 E HA 0.580 4.930 4.350 0.000 0.000 0.269 4056 E C -2.335 174.273 176.600 0.013 0.000 0.877 4056 E CA -0.570 55.842 56.400 0.021 0.000 0.755 4056 E CB 1.875 31.586 29.700 0.019 0.000 1.192 4056 E HN 0.454 nan 8.360 nan 0.000 0.422 4057 L N 4.600 125.826 121.223 0.005 0.000 2.446 4057 L HA 0.330 4.670 4.340 0.000 0.000 0.268 4057 L C -1.175 175.693 176.870 -0.002 0.000 0.975 4057 L CA -0.085 54.755 54.840 0.000 0.000 0.848 4057 L CB 1.327 43.383 42.059 -0.004 0.000 1.225 4057 L HN 0.665 nan 8.230 nan 0.000 0.410 4058 D N 4.239 124.638 120.400 -0.002 0.000 2.751 4058 D HA -0.203 4.437 4.640 0.000 0.000 0.233 4058 D C 1.112 177.411 176.300 -0.002 0.000 1.149 4058 D CA 1.494 55.492 54.000 -0.003 0.000 0.682 4058 D CB -1.097 39.700 40.800 -0.005 0.000 1.068 4058 D HN 1.173 nan 8.370 nan 0.000 0.429 4059 G N -0.925 107.875 108.800 -0.000 0.000 2.175 4059 G HA2 -0.322 3.638 3.960 0.000 0.000 0.244 4059 G HA3 -0.322 3.638 3.960 0.000 0.000 0.244 4059 G C 0.185 175.084 174.900 -0.001 0.000 0.982 4059 G CA 0.522 45.623 45.100 0.000 0.000 0.641 4059 G HN 0.503 nan 8.290 nan 0.000 0.527 4060 K N 0.437 120.835 120.400 -0.002 0.000 2.259 4060 K HA 0.763 5.083 4.320 0.000 0.000 0.252 4060 K C 0.285 176.883 176.600 -0.004 0.000 0.936 4060 K CA -0.241 56.043 56.287 -0.005 0.000 0.810 4060 K CB 2.256 34.750 32.500 -0.010 0.000 1.143 4060 K HN 0.526 nan 8.250 nan 0.000 0.427 4061 A N 1.936 124.753 122.820 -0.005 0.000 2.425 4061 A HA 0.403 4.723 4.320 0.000 0.000 0.249 4061 A C -0.284 177.295 177.584 -0.008 0.000 1.084 4061 A CA -0.229 51.807 52.037 -0.001 0.000 0.781 4061 A CB 0.289 19.288 19.000 -0.003 0.000 1.019 4061 A HN 0.410 nan 8.150 nan 0.000 0.490 4062 V N 3.778 123.693 119.914 0.002 0.000 2.841 4062 V HA 0.353 4.474 4.120 0.000 0.000 0.310 4062 V C -0.608 175.495 176.094 0.015 0.000 1.090 4062 V CA -0.671 61.625 62.300 -0.006 0.000 0.930 4062 V CB 1.888 33.708 31.823 -0.005 0.000 1.014 4062 V HN 0.758 nan 8.190 nan 0.000 0.425 4063 I N 3.838 124.410 120.570 0.002 0.000 2.437 4063 I HA 0.518 4.688 4.170 0.000 0.000 0.298 4063 I C -0.216 175.933 176.117 0.052 0.000 0.984 4063 I CA -0.523 60.798 61.300 0.036 0.000 1.214 4063 I CB 1.884 39.894 38.000 0.017 0.000 1.365 4063 I HN 0.271 nan 8.210 nan 0.000 0.469 4064 V N 5.246 125.222 119.914 0.103 0.000 2.409 4064 V HA 0.448 4.568 4.120 0.000 0.000 0.291 4064 V C -0.414 175.765 176.094 0.141 0.000 1.020 4064 V CA -0.486 61.873 62.300 0.099 0.000 0.848 4064 V CB 2.020 33.887 31.823 0.072 0.000 0.990 4064 V HN 0.900 nan 8.190 nan 0.000 0.430 4065 C N 4.941 124.319 119.300 0.131 0.000 2.642 4065 C HA 0.684 5.144 4.460 0.000 0.000 0.344 4065 C C 0.495 175.585 174.990 0.166 0.000 1.110 4065 C CA -0.383 58.733 59.018 0.164 0.000 1.298 4065 C CB 1.122 28.957 27.740 0.158 0.000 1.827 4065 C HN 1.065 nan 8.230 nan 0.000 0.467 4066 S N 3.303 119.111 115.700 0.180 0.000 2.585 4066 S HA 0.373 4.843 4.470 0.000 0.000 0.273 4066 S C 0.925 175.674 174.600 0.248 0.000 1.339 4066 S CA 0.451 58.745 58.200 0.156 0.000 1.028 4066 S CB 1.285 64.544 63.200 0.098 0.000 0.906 4066 S HN 1.075 nan 8.310 nan 0.000 0.528 4067 T N -1.549 113.111 114.554 0.177 0.000 2.990 4067 T HA 0.524 4.874 4.350 0.000 0.000 0.250 4067 T C 1.189 175.963 174.700 0.123 0.000 1.041 4067 T CA 0.286 62.523 62.100 0.229 0.000 1.010 4067 T CB -0.896 68.049 68.868 0.129 0.000 1.003 4067 T HN 1.926 nan 8.240 nan 0.000 0.499 4068 G N 1.610 110.404 108.800 -0.009 0.000 2.855 4068 G HA2 -0.140 3.821 3.960 0.000 0.000 0.352 4068 G HA3 -0.140 3.821 3.960 0.000 0.000 0.352 4068 G C -0.555 174.325 174.900 -0.034 0.000 1.415 4068 G CA -0.488 44.559 45.100 -0.088 0.000 0.871 4068 G HN 0.642 nan 8.290 nan 0.000 0.543 4069 I N 2.215 122.756 120.570 -0.048 0.000 2.416 4069 I HA 0.514 4.684 4.170 0.000 0.000 0.288 4069 I C 1.106 177.215 176.117 -0.013 0.000 1.051 4069 I CA 1.149 62.433 61.300 -0.026 0.000 1.375 4069 I CB 0.504 38.480 38.000 -0.040 0.000 1.407 4069 I HN 1.927 nan 8.210 nan 0.000 0.516 4070 G N 3.924 112.725 108.800 0.001 0.000 2.629 4070 G HA2 -0.077 3.883 3.960 0.000 0.000 0.686 4070 G HA3 -0.077 3.883 3.960 0.000 0.000 0.686 4070 G C 0.524 175.428 174.900 0.007 0.000 1.232 4070 G CA -0.490 44.613 45.100 0.004 0.000 0.803 4070 G HN 0.895 nan 8.290 nan 0.000 0.638 4071 G N 0.447 109.248 108.800 0.002 0.000 2.469 4071 G HA2 0.020 3.980 3.960 0.000 0.000 0.219 4071 G HA3 0.020 3.980 3.960 0.000 0.000 0.219 4071 G C 0.113 175.016 174.900 0.006 0.000 1.150 4071 G CA 2.224 47.323 45.100 -0.001 0.000 0.763 4071 G HN 0.679 nan 8.290 nan 0.000 0.561 4072 P HA -0.068 nan 4.420 nan 0.000 0.214 4072 P C 2.325 179.651 177.300 0.044 0.000 1.162 4072 P CA 1.799 64.901 63.100 0.003 0.000 0.879 4072 P CB -0.110 31.585 31.700 -0.007 0.000 0.786 4073 S N -1.717 114.023 115.700 0.067 0.000 2.383 4073 S HA -0.127 4.343 4.470 0.000 0.000 0.227 4073 S C 1.880 176.612 174.600 0.220 0.000 1.026 4073 S CA 1.864 60.168 58.200 0.174 0.000 0.981 4073 S CB -1.318 61.930 63.200 0.079 0.000 0.818 4073 S HN 0.140 nan 8.310 nan 0.000 0.472 4074 T N 1.761 116.380 114.554 0.107 0.000 2.720 4074 T HA -0.132 4.218 4.350 0.000 0.000 0.268 4074 T C 2.194 176.884 174.700 -0.017 0.000 1.037 4074 T CA 1.785 63.917 62.100 0.053 0.000 1.144 4074 T CB -0.622 68.246 68.868 -0.000 0.000 0.864 4074 T HN 0.723 nan 8.240 nan 0.000 0.444 4075 S N 1.222 116.918 115.700 -0.007 0.000 2.399 4075 S HA -0.022 4.448 4.470 0.000 0.000 0.231 4075 S C 2.078 176.666 174.600 -0.021 0.000 1.022 4075 S CA 0.748 58.943 58.200 -0.010 0.000 0.983 4075 S CB -0.737 62.552 63.200 0.148 0.000 0.803 4075 S HN 0.506 nan 8.310 nan 0.000 0.480 4076 I N 2.124 122.670 120.570 -0.040 0.000 2.202 4076 I HA -0.105 4.065 4.170 0.000 0.000 0.242 4076 I C 3.120 179.090 176.117 -0.245 0.000 1.091 4076 I CA 1.128 62.336 61.300 -0.154 0.000 1.368 4076 I CB -0.711 37.125 38.000 -0.272 0.000 1.058 4076 I HN 0.430 nan 8.210 nan 0.000 0.410 4077 A N 0.404 123.060 122.820 -0.273 0.000 1.902 4077 A HA -0.148 4.172 4.320 0.000 0.000 0.217 4077 A C 2.416 179.937 177.584 -0.106 0.000 1.181 4077 A CA 1.725 53.599 52.037 -0.272 0.000 0.623 4077 A CB -0.925 18.027 19.000 -0.079 0.000 0.818 4077 A HN 0.245 nan 8.150 nan 0.000 0.443 4078 V N 0.084 119.904 119.914 -0.158 0.000 2.307 4078 V HA -0.221 3.899 4.120 0.000 0.000 0.245 4078 V C 2.623 178.610 176.094 -0.178 0.000 1.045 4078 V CA 2.392 64.490 62.300 -0.338 0.000 1.024 4078 V CB -0.685 30.750 31.823 -0.646 0.000 0.651 4078 V HN 0.763 nan 8.190 nan 0.000 0.449 4079 E N 0.954 121.083 120.200 -0.118 0.000 2.051 4079 E HA -0.246 4.105 4.350 0.000 0.000 0.192 4079 E C 2.069 178.686 176.600 0.028 0.000 0.991 4079 E CA 2.005 58.393 56.400 -0.021 0.000 0.799 4079 E CB -0.291 29.428 29.700 0.032 0.000 0.748 4079 E HN 0.681 nan 8.360 nan 0.000 0.449 4080 E N -0.098 120.105 120.200 0.005 0.000 2.107 4080 E HA -0.096 4.254 4.350 0.000 0.000 0.191 4080 E C 2.293 178.926 176.600 0.056 0.000 0.982 4080 E CA 0.912 57.327 56.400 0.026 0.000 0.809 4080 E CB -0.126 29.567 29.700 -0.012 0.000 0.756 4080 E HN 0.303 nan 8.360 nan 0.000 0.459 4081 L N 0.738 122.017 121.223 0.093 0.000 2.083 4081 L HA -0.180 4.160 4.340 0.000 0.000 0.209 4081 L C 2.598 179.581 176.870 0.189 0.000 1.083 4081 L CA 0.993 55.928 54.840 0.160 0.000 0.752 4081 L CB -0.448 41.784 42.059 0.288 0.000 0.899 4081 L HN 0.143 nan 8.230 nan 0.000 0.433 4082 A N -0.509 122.472 122.820 0.269 0.000 1.902 4082 A HA -0.257 4.063 4.320 0.000 0.000 0.217 4082 A C 2.207 179.858 177.584 0.112 0.000 1.181 4082 A CA 1.537 53.709 52.037 0.225 0.000 0.623 4082 A CB -0.480 18.641 19.000 0.202 0.000 0.818 4082 A HN 0.473 nan 8.150 nan 0.000 0.443 4083 Q N -0.621 119.232 119.800 0.087 0.000 2.181 4083 Q HA -0.085 4.256 4.340 0.000 0.000 0.205 4083 Q C 1.617 177.646 176.000 0.049 0.000 0.980 4083 Q CA 1.297 57.136 55.803 0.061 0.000 0.862 4083 Q CB -0.283 28.488 28.738 0.056 0.000 0.905 4083 Q HN 0.679 nan 8.270 nan 0.000 0.429 4084 L N -1.314 119.939 121.223 0.050 0.000 2.591 4084 L HA 0.135 4.475 4.340 0.000 0.000 0.228 4084 L C 1.113 177.996 176.870 0.021 0.000 1.133 4084 L CA 0.482 55.341 54.840 0.032 0.000 0.880 4084 L CB 0.248 42.325 42.059 0.030 0.000 1.033 4084 L HN 0.430 nan 8.230 nan 0.000 0.450 4085 G N -0.350 108.466 108.800 0.026 0.000 2.192 4085 G HA2 -0.180 3.781 3.960 0.000 0.000 0.193 4085 G HA3 -0.180 3.781 3.960 0.000 0.000 0.193 4085 G C 0.220 175.106 174.900 -0.023 0.000 0.999 4085 G CA -0.709 44.396 45.100 0.008 0.000 0.659 4085 G HN 0.057 nan 8.290 nan 0.000 0.503 4086 I N 1.201 121.746 120.570 -0.043 0.000 2.556 4086 I HA 0.308 4.478 4.170 0.000 0.000 0.284 4086 I C 1.287 177.303 176.117 -0.168 0.000 1.114 4086 I CA 0.242 61.422 61.300 -0.200 0.000 1.418 4086 I CB 0.995 38.756 38.000 -0.397 0.000 1.394 4086 I HN 0.084 nan 8.210 nan 0.000 0.552 4087 R N 3.008 123.382 120.500 -0.210 0.000 2.487 4087 R HA 0.206 4.546 4.340 0.000 0.000 0.272 4087 R C -0.247 176.009 176.300 -0.073 0.000 0.928 4087 R CA 0.179 56.247 56.100 -0.054 0.000 1.077 4087 R CB 0.582 30.873 30.300 -0.014 0.000 1.265 4087 R HN 0.536 nan 8.270 nan 0.000 0.537 4088 T N 1.166 115.536 114.554 -0.306 0.000 2.879 4088 T HA 0.576 4.926 4.350 0.000 0.000 0.290 4088 T C -1.086 173.358 174.700 -0.427 0.000 0.993 4088 T CA -0.311 61.677 62.100 -0.186 0.000 0.975 4088 T CB 1.296 70.101 68.868 -0.106 0.000 0.981 4088 T HN -0.166 nan 8.240 nan 0.000 0.439 4089 F N 2.582 122.527 119.950 -0.009 0.000 2.493 4089 F HA 0.587 5.114 4.527 0.000 0.000 0.329 4089 F C -0.295 175.500 175.800 -0.009 0.000 1.126 4089 F CA -1.086 56.909 58.000 -0.009 0.000 0.937 4089 F CB 1.416 40.405 39.000 -0.018 0.000 1.146 4089 F HN 0.228 nan 8.300 nan 0.000 0.442 4090 L N 4.178 125.478 121.223 0.128 0.000 2.316 4090 L HA 0.514 4.854 4.340 0.000 0.000 0.280 4090 L C -0.028 176.889 176.870 0.080 0.000 1.006 4090 L CA -0.693 54.194 54.840 0.079 0.000 0.836 4090 L CB 1.672 43.749 42.059 0.030 0.000 1.221 4090 L HN 0.595 nan 8.230 nan 0.000 0.418 4091 R N 4.112 124.655 120.500 0.071 0.000 2.390 4091 R HA 0.446 4.787 4.340 0.000 0.000 0.291 4091 R C -0.853 175.468 176.300 0.034 0.000 1.070 4091 R CA -0.344 55.788 56.100 0.054 0.000 1.014 4091 R CB 1.070 31.394 30.300 0.040 0.000 1.007 4091 R HN 0.523 nan 8.270 nan 0.000 0.466 4092 I N 4.570 125.158 120.570 0.030 0.000 2.418 4092 I HA 0.539 4.710 4.170 0.000 0.000 0.287 4092 I C -0.746 175.381 176.117 0.016 0.000 1.008 4092 I CA -0.060 61.252 61.300 0.019 0.000 1.104 4092 I CB 1.208 39.215 38.000 0.013 0.000 1.264 4092 I HN 0.889 nan 8.210 nan 0.000 0.438 4093 G N 4.911 113.720 108.800 0.015 0.000 3.022 4093 G HA2 0.714 4.674 3.960 0.000 0.000 0.284 4093 G HA3 0.714 4.674 3.960 0.000 0.000 0.284 4093 G C -0.960 173.948 174.900 0.014 0.000 1.375 4093 G CA -0.368 44.740 45.100 0.015 0.000 0.902 4093 G HN 0.594 nan 8.290 nan 0.000 0.538 4094 T N -2.978 111.586 114.554 0.017 0.000 2.932 4094 T HA 0.765 5.115 4.350 0.000 0.000 0.289 4094 T C -0.480 174.238 174.700 0.031 0.000 1.039 4094 T CA -0.713 61.400 62.100 0.021 0.000 1.024 4094 T CB 2.093 70.974 68.868 0.021 0.000 1.090 4094 T HN 0.912 nan 8.240 nan 0.000 0.496 4095 T N -0.464 114.108 114.554 0.030 0.000 2.886 4095 T HA 0.619 4.969 4.350 0.000 0.000 0.330 4095 T C -0.644 174.071 174.700 0.025 0.000 1.488 4095 T CA -0.404 61.714 62.100 0.030 0.000 1.054 4095 T CB 1.262 70.141 68.868 0.017 0.000 1.348 4095 T HN 1.185 nan 8.240 nan 0.000 0.489 4096 G N 1.785 110.603 108.800 0.030 0.000 2.335 4096 G HA2 0.642 4.603 3.960 0.000 0.000 0.314 4096 G HA3 0.642 4.603 3.960 0.000 0.000 0.314 4096 G C 0.112 175.018 174.900 0.010 0.000 1.129 4096 G CA -0.134 44.980 45.100 0.023 0.000 0.912 4096 G HN 0.996 nan 8.290 nan 0.000 0.443 4097 A N 2.173 124.977 122.820 -0.026 0.000 2.407 4097 A HA 0.537 4.857 4.320 0.000 0.000 0.248 4097 A C 1.084 178.630 177.584 -0.062 0.000 1.082 4097 A CA -0.336 51.655 52.037 -0.076 0.000 0.785 4097 A CB 0.245 19.174 19.000 -0.119 0.000 1.020 4097 A HN 1.296 nan 8.150 nan 0.000 0.489 4098 I N -2.220 118.290 120.570 -0.099 0.000 4.240 4098 I HA 0.247 4.417 4.170 0.000 0.000 0.331 4098 I C -0.237 175.843 176.117 -0.061 0.000 1.381 4098 I CA -0.332 60.932 61.300 -0.061 0.000 1.136 4098 I CB 0.227 38.176 38.000 -0.086 0.000 1.137 4098 I HN 0.332 nan 8.210 nan 0.000 0.411 4099 Q N 2.921 122.648 119.800 -0.122 0.000 2.271 4099 Q HA 0.377 4.717 4.340 0.000 0.000 0.258 4099 Q C -1.778 174.146 176.000 -0.127 0.000 0.936 4099 Q CA -2.091 53.645 55.803 -0.110 0.000 0.909 4099 Q CB 1.825 30.441 28.738 -0.204 0.000 1.253 4099 Q HN 0.044 nan 8.270 nan 0.000 0.440 4100 P HA -0.197 nan 4.420 nan 0.000 0.218 4100 P C 0.845 178.146 177.300 0.000 0.000 1.148 4100 P CA 1.573 64.675 63.100 0.004 0.000 0.822 4100 P CB 0.077 31.807 31.700 0.050 0.000 0.784 4101 H N -1.189 117.853 119.070 -0.046 0.000 2.551 4101 H HA 0.199 4.755 4.556 0.000 0.000 0.266 4101 H C 0.559 175.844 175.328 -0.072 0.000 0.977 4101 H CA -0.210 55.816 56.048 -0.036 0.000 1.163 4101 H CB -0.537 29.213 29.762 -0.019 0.000 1.381 4101 H HN 0.131 nan 8.280 nan 0.000 0.581 4102 I N 3.334 123.556 120.570 -0.580 0.000 2.315 4102 I HA 0.070 4.240 4.170 0.000 0.000 0.291 4102 I C -0.287 175.728 176.117 -0.170 0.000 1.006 4102 I CA -0.576 60.419 61.300 -0.509 0.000 1.265 4102 I CB 0.879 38.471 38.000 -0.680 0.000 1.387 4102 I HN 0.084 nan 8.210 nan 0.000 0.475 4103 N N 5.250 123.934 118.700 -0.027 0.000 2.495 4103 N HA 0.285 5.025 4.740 0.000 0.000 0.280 4103 N C -0.355 175.163 175.510 0.014 0.000 1.168 4103 N CA -0.581 52.474 53.050 0.009 0.000 0.978 4103 N CB 1.688 40.203 38.487 0.047 0.000 1.191 4103 N HN 0.180 nan 8.380 nan 0.000 0.497 4104 V N 0.801 120.721 119.914 0.009 0.000 2.673 4104 V HA 0.218 4.338 4.120 0.000 0.000 0.303 4104 V C 1.528 177.635 176.094 0.021 0.000 1.046 4104 V CA 1.508 63.815 62.300 0.011 0.000 1.126 4104 V CB 0.208 32.035 31.823 0.007 0.000 0.934 4104 V HN 1.045 nan 8.190 nan 0.000 0.487 4105 G N 3.708 112.520 108.800 0.021 0.000 2.234 4105 G HA2 -0.193 3.767 3.960 0.000 0.000 0.235 4105 G HA3 -0.193 3.767 3.960 0.000 0.000 0.235 4105 G C 0.019 174.961 174.900 0.069 0.000 0.997 4105 G CA 0.087 45.202 45.100 0.024 0.000 0.623 4105 G HN 0.672 nan 8.290 nan 0.000 0.514 4106 D N 0.013 120.463 120.400 0.083 0.000 2.361 4106 D HA 0.483 5.123 4.640 0.000 0.000 0.239 4106 D C 0.527 176.893 176.300 0.109 0.000 1.200 4106 D CA 0.167 54.239 54.000 0.121 0.000 0.915 4106 D CB 1.508 42.427 40.800 0.199 0.000 1.170 4106 D HN 0.229 nan 8.370 nan 0.000 0.444 4107 V N 1.864 121.840 119.914 0.102 0.000 2.448 4107 V HA 0.348 4.469 4.120 0.000 0.000 0.295 4107 V C -0.093 176.051 176.094 0.083 0.000 1.025 4107 V CA -0.717 61.627 62.300 0.075 0.000 0.859 4107 V CB 1.336 33.188 31.823 0.048 0.000 0.988 4107 V HN 0.264 nan 8.190 nan 0.000 0.431 4108 L N 5.393 126.658 121.223 0.069 0.000 2.305 4108 L HA 0.624 4.964 4.340 0.000 0.000 0.284 4108 L C -0.634 176.257 176.870 0.035 0.000 1.013 4108 L CA -0.787 54.094 54.840 0.069 0.000 0.819 4108 L CB 1.904 43.990 42.059 0.046 0.000 1.227 4108 L HN 0.329 nan 8.230 nan 0.000 0.417 4109 V N 1.926 121.859 119.914 0.031 0.000 2.394 4109 V HA 0.316 4.436 4.120 0.000 0.000 0.282 4109 V C 0.347 176.448 176.094 0.012 0.000 1.031 4109 V CA -0.352 61.955 62.300 0.012 0.000 0.881 4109 V CB 1.674 33.495 31.823 -0.003 0.000 0.982 4109 V HN 0.728 nan 8.190 nan 0.000 0.451 4110 T N 3.340 117.897 114.554 0.005 0.000 2.767 4110 T HA 0.239 4.589 4.350 0.000 0.000 0.288 4110 T C 1.258 175.961 174.700 0.005 0.000 0.963 4110 T CA 0.122 62.222 62.100 0.001 0.000 1.019 4110 T CB 1.296 70.160 68.868 -0.007 0.000 0.923 4110 T HN 0.964 nan 8.240 nan 0.000 0.468 4111 T N 0.466 115.026 114.554 0.009 0.000 3.009 4111 T HA 0.517 4.867 4.350 0.000 0.000 0.258 4111 T C 0.692 175.402 174.700 0.017 0.000 1.063 4111 T CA 0.244 62.356 62.100 0.021 0.000 1.139 4111 T CB 0.188 69.074 68.868 0.030 0.000 0.890 4111 T HN 0.778 nan 8.240 nan 0.000 0.471 4112 A N -0.068 122.753 122.820 0.002 0.000 2.586 4112 A HA 0.663 4.983 4.320 0.000 0.000 0.291 4112 A C -1.083 176.485 177.584 -0.028 0.000 1.062 4112 A CA -0.833 51.201 52.037 -0.005 0.000 0.666 4112 A CB 1.108 20.104 19.000 -0.006 0.000 1.281 4112 A HN 0.186 nan 8.150 nan 0.000 0.421 4113 S N -0.306 115.374 115.700 -0.032 0.000 2.536 4113 S HA 0.605 5.075 4.470 0.000 0.000 0.298 4113 S C -0.361 174.184 174.600 -0.092 0.000 1.083 4113 S CA -0.552 57.608 58.200 -0.067 0.000 0.995 4113 S CB 1.714 64.884 63.200 -0.049 0.000 1.058 4113 S HN 0.965 nan 8.310 nan 0.000 0.488 4114 V N 3.246 123.051 119.914 -0.182 0.000 2.521 4114 V HA 0.163 4.283 4.120 0.000 0.000 0.286 4114 V C 0.607 176.610 176.094 -0.153 0.000 1.034 4114 V CA 0.073 62.224 62.300 -0.247 0.000 1.045 4114 V CB -0.141 31.325 31.823 -0.594 0.000 0.974 4114 V HN 0.694 nan 8.190 nan 0.000 0.480 4115 R N 5.314 125.777 120.500 -0.061 0.000 2.891 4115 R HA 0.313 4.654 4.340 0.000 0.000 0.248 4115 R C 0.042 176.371 176.300 0.048 0.000 1.439 4115 R CA -0.129 55.977 56.100 0.009 0.000 1.288 4115 R CB 0.012 30.344 30.300 0.054 0.000 1.212 4115 R HN 0.671 nan 8.270 nan 0.000 0.605 4116 L N 2.076 123.330 121.223 0.052 0.000 2.851 4116 L HA 0.131 4.471 4.340 0.000 0.000 0.237 4116 L C 0.280 177.233 176.870 0.138 0.000 1.257 4116 L CA -0.234 54.704 54.840 0.162 0.000 1.061 4116 L CB -0.676 41.516 42.059 0.221 0.000 1.372 4116 L HN 0.500 nan 8.230 nan 0.000 0.493 4117 D N -1.336 119.121 120.400 0.094 0.000 2.467 4117 D HA 0.306 4.946 4.640 0.000 0.000 0.245 4117 D C 0.726 177.074 176.300 0.080 0.000 1.038 4117 D CA -0.401 53.641 54.000 0.070 0.000 1.038 4117 D CB 1.978 42.803 40.800 0.041 0.000 1.278 4117 D HN -0.068 nan 8.370 nan 0.000 0.564 4118 G N -1.112 107.718 108.800 0.050 0.000 2.743 4118 G HA2 0.233 4.193 3.960 0.000 0.000 0.206 4118 G HA3 0.233 4.193 3.960 0.000 0.000 0.206 4118 G C 1.263 176.155 174.900 -0.012 0.000 1.115 4118 G CA 0.575 45.706 45.100 0.051 0.000 0.782 4118 G HN 0.612 nan 8.290 nan 0.000 0.524 4119 A N 1.751 124.523 122.820 -0.080 0.000 1.969 4119 A HA 0.017 4.338 4.320 0.000 0.000 0.218 4119 A C 2.667 180.328 177.584 0.128 0.000 1.169 4119 A CA 2.271 54.214 52.037 -0.156 0.000 0.635 4119 A CB -0.649 18.319 19.000 -0.053 0.000 0.810 4119 A HN 0.685 nan 8.150 nan 0.000 0.445 4120 S N 0.333 116.128 115.700 0.158 0.000 2.400 4120 S HA -0.137 4.333 4.470 0.000 0.000 0.232 4120 S C 1.697 176.447 174.600 0.250 0.000 1.025 4120 S CA 1.534 59.870 58.200 0.227 0.000 0.993 4120 S CB -0.762 62.516 63.200 0.129 0.000 0.808 4120 S HN 0.450 nan 8.310 nan 0.000 0.478 4121 L N 0.746 122.094 121.223 0.208 0.000 2.456 4121 L HA 0.015 4.355 4.340 0.000 0.000 0.224 4121 L C 2.275 179.246 176.870 0.168 0.000 1.148 4121 L CA 0.998 55.949 54.840 0.184 0.000 0.825 4121 L CB -0.653 41.514 42.059 0.180 0.000 0.937 4121 L HN 0.502 nan 8.230 nan 0.000 0.450 4122 H N -1.863 117.153 119.070 -0.090 0.000 2.547 4122 H HA 0.030 4.587 4.556 0.000 0.000 0.266 4122 H C 1.247 176.198 175.328 -0.628 0.000 0.988 4122 H CA 0.496 56.338 56.048 -0.344 0.000 1.147 4122 H CB 0.432 29.931 29.762 -0.438 0.000 1.365 4122 H HN 0.349 nan 8.280 nan 0.000 0.589 4123 F N -0.235 119.736 119.950 0.035 0.000 2.667 4123 F HA 0.431 4.958 4.527 0.001 0.000 0.288 4123 F C 0.873 176.582 175.800 -0.152 0.000 1.086 4123 F CA -0.005 57.954 58.000 -0.068 0.000 1.297 4123 F CB 1.015 39.956 39.000 -0.098 0.000 1.059 4123 F HN -0.036 nan 8.300 nan 0.000 0.624 4124 A N 0.091 122.928 122.820 0.028 0.000 2.589 4124 A HA 0.662 4.982 4.320 0.000 0.000 0.296 4124 A C -2.814 174.792 177.584 0.036 0.000 1.062 4124 A CA -1.444 50.543 52.037 -0.084 0.000 0.686 4124 A CB 0.618 19.366 19.000 -0.419 0.000 1.282 4124 A HN -0.187 nan 8.150 nan 0.000 0.404 4125 P HA 0.216 nan 4.420 nan 0.000 0.273 4125 P C 0.907 178.289 177.300 0.136 0.000 1.250 4125 P CA -0.357 62.796 63.100 0.088 0.000 0.793 4125 P CB 0.395 32.143 31.700 0.080 0.000 1.011 4126 M N 0.717 120.384 119.600 0.112 0.000 2.267 4126 M HA -0.176 4.304 4.480 0.000 0.000 0.263 4126 M C 1.333 177.709 176.300 0.128 0.000 1.063 4126 M CA 1.907 57.278 55.300 0.118 0.000 1.090 4126 M CB -1.195 31.460 32.600 0.091 0.000 1.392 4126 M HN 0.283 nan 8.290 nan 0.000 0.422 4127 E N -0.817 119.456 120.200 0.123 0.000 2.204 4127 E HA -0.093 4.258 4.350 0.000 0.000 0.195 4127 E C 0.336 177.005 176.600 0.115 0.000 0.990 4127 E CA 0.496 56.956 56.400 0.100 0.000 0.821 4127 E CB -0.561 29.189 29.700 0.083 0.000 0.750 4127 E HN 0.482 nan 8.360 nan 0.000 0.477 4128 F N 2.803 122.774 119.950 0.036 0.000 2.529 4128 F HA 0.151 4.678 4.527 0.000 0.000 0.365 4128 F C -1.992 173.826 175.800 0.031 0.000 1.102 4128 F CA -2.858 55.163 58.000 0.035 0.000 1.271 4128 F CB 0.558 39.585 39.000 0.044 0.000 1.120 4128 F HN -0.126 nan 8.300 nan 0.000 0.579 4129 P HA 0.168 nan 4.420 nan 0.000 0.281 4129 P C -1.238 176.118 177.300 0.092 0.000 1.252 4129 P CA -0.421 62.613 63.100 -0.109 0.000 0.778 4129 P CB 1.214 32.778 31.700 -0.228 0.000 0.895 4130 A N 3.996 126.883 122.820 0.113 0.000 3.048 4130 A HA 0.233 4.553 4.320 0.000 0.000 0.264 4130 A C 0.308 177.929 177.584 0.062 0.000 1.796 4130 A CA -0.243 51.863 52.037 0.115 0.000 1.445 4130 A CB -1.037 18.002 19.000 0.066 0.000 1.074 4130 A HN 0.468 nan 8.150 nan 0.000 0.621 4131 V N 1.847 121.803 119.914 0.069 0.000 2.472 4131 V HA 0.672 4.792 4.120 0.000 0.000 0.290 4131 V C 0.703 176.833 176.094 0.059 0.000 1.037 4131 V CA -0.222 62.100 62.300 0.038 0.000 0.908 4131 V CB 1.327 33.149 31.823 -0.001 0.000 0.985 4131 V HN 0.913 nan 8.190 nan 0.000 0.454 4132 A N 4.344 127.193 122.820 0.048 0.000 2.366 4132 A HA 0.332 4.653 4.320 0.000 0.000 0.249 4132 A C 0.124 177.754 177.584 0.077 0.000 1.084 4132 A CA -0.076 51.992 52.037 0.053 0.000 0.794 4132 A CB 0.059 19.080 19.000 0.034 0.000 1.034 4132 A HN 1.036 nan 8.150 nan 0.000 0.491 4133 D N -0.043 120.403 120.400 0.077 0.000 2.424 4133 D HA 0.123 4.763 4.640 0.000 0.000 0.244 4133 D C 0.650 177.017 176.300 0.111 0.000 1.134 4133 D CA -0.033 54.028 54.000 0.101 0.000 0.881 4133 D CB 0.172 41.022 40.800 0.083 0.000 1.191 4133 D HN 0.384 nan 8.370 nan 0.000 0.445 4134 F N 4.019 123.979 119.950 0.017 0.000 2.134 4134 F HA -0.065 4.462 4.527 0.000 0.000 0.299 4134 F C 1.982 177.788 175.800 0.010 0.000 1.097 4134 F CA 1.656 59.663 58.000 0.011 0.000 1.264 4134 F CB -0.297 38.707 39.000 0.007 0.000 1.001 4134 F HN 0.480 nan 8.300 nan 0.000 0.479 4135 A N -0.613 122.191 122.820 -0.026 0.000 1.930 4135 A HA -0.168 4.153 4.320 0.000 0.000 0.217 4135 A C 2.332 179.828 177.584 -0.146 0.000 1.175 4135 A CA 1.634 53.598 52.037 -0.121 0.000 0.627 4135 A CB -1.634 17.378 19.000 0.020 0.000 0.815 4135 A HN 0.557 nan 8.150 nan 0.000 0.443 4136 C N -1.063 118.192 119.300 -0.074 0.000 2.432 4136 C HA -0.073 4.387 4.460 0.000 0.000 0.277 4136 C C 3.032 177.964 174.990 -0.096 0.000 1.249 4136 C CA 1.534 60.517 59.018 -0.058 0.000 1.725 4136 C CB -1.482 26.254 27.740 -0.007 0.000 2.028 4136 C HN 0.638 nan 8.230 nan 0.000 0.477 4137 T N 0.549 115.028 114.554 -0.125 0.000 2.746 4137 T HA -0.160 4.190 4.350 0.000 0.000 0.267 4137 T C 1.794 176.371 174.700 -0.205 0.000 1.039 4137 T CA 2.130 64.149 62.100 -0.134 0.000 1.142 4137 T CB -0.504 68.300 68.868 -0.106 0.000 0.866 4137 T HN 0.592 nan 8.240 nan 0.000 0.444 4138 T N 1.977 116.313 114.554 -0.362 0.000 2.746 4138 T HA -0.021 4.329 4.350 0.000 0.000 0.267 4138 T C 2.419 177.003 174.700 -0.193 0.000 1.039 4138 T CA 1.167 63.052 62.100 -0.357 0.000 1.142 4138 T CB -0.550 67.985 68.868 -0.555 0.000 0.866 4138 T HN 0.437 nan 8.240 nan 0.000 0.444 4139 A N 1.038 123.764 122.820 -0.158 0.000 1.933 4139 A HA 0.008 4.328 4.320 0.000 0.000 0.218 4139 A C 2.286 179.825 177.584 -0.076 0.000 1.175 4139 A CA 1.207 53.186 52.037 -0.096 0.000 0.628 4139 A CB -0.802 18.154 19.000 -0.074 0.000 0.814 4139 A HN 0.474 nan 8.150 nan 0.000 0.444 4140 L N -0.854 120.323 121.223 -0.076 0.000 2.056 4140 L HA -0.132 4.209 4.340 0.000 0.000 0.207 4140 L C 2.520 179.356 176.870 -0.057 0.000 1.078 4140 L CA 0.916 55.723 54.840 -0.055 0.000 0.749 4140 L CB -0.467 41.566 42.059 -0.043 0.000 0.901 4140 L HN 0.236 nan 8.230 nan 0.000 0.433 4141 V N -0.509 119.361 119.914 -0.072 0.000 2.358 4141 V HA -0.218 3.902 4.120 0.000 0.000 0.246 4141 V C 2.547 178.603 176.094 -0.064 0.000 1.047 4141 V CA 1.529 63.789 62.300 -0.066 0.000 1.035 4141 V CB -0.407 31.373 31.823 -0.072 0.000 0.658 4141 V HN 0.409 nan 8.190 nan 0.000 0.452 4142 E N 0.402 120.560 120.200 -0.069 0.000 2.077 4142 E HA -0.167 4.184 4.350 0.000 0.000 0.193 4142 E C 2.378 178.947 176.600 -0.053 0.000 0.989 4142 E CA 1.504 57.869 56.400 -0.059 0.000 0.800 4142 E CB -0.597 29.068 29.700 -0.060 0.000 0.746 4142 E HN 0.556 nan 8.360 nan 0.000 0.452 4143 A N 1.485 124.275 122.820 -0.051 0.000 1.940 4143 A HA -0.118 4.202 4.320 0.000 0.000 0.219 4143 A C 2.404 179.958 177.584 -0.051 0.000 1.176 4143 A CA 2.086 54.096 52.037 -0.045 0.000 0.631 4143 A CB -0.528 18.450 19.000 -0.038 0.000 0.814 4143 A HN 0.265 nan 8.150 nan 0.000 0.446 4144 A N -0.299 122.488 122.820 -0.056 0.000 1.969 4144 A HA -0.127 4.193 4.320 0.000 0.000 0.218 4144 A C 2.090 179.623 177.584 -0.086 0.000 1.169 4144 A CA 1.716 53.711 52.037 -0.070 0.000 0.635 4144 A CB -0.361 18.601 19.000 -0.064 0.000 0.810 4144 A HN 0.561 nan 8.150 nan 0.000 0.445 4145 K N -0.464 119.893 120.400 -0.071 0.000 2.026 4145 K HA -0.111 4.209 4.320 0.000 0.000 0.208 4145 K C 2.473 179.032 176.600 -0.068 0.000 1.048 4145 K CA 1.400 57.645 56.287 -0.069 0.000 0.929 4145 K CB -0.273 32.195 32.500 -0.054 0.000 0.713 4145 K HN 0.437 nan 8.250 nan 0.000 0.439 4146 S N 0.868 116.533 115.700 -0.059 0.000 2.359 4146 S HA -0.127 4.344 4.470 0.000 0.000 0.224 4146 S C 1.921 176.484 174.600 -0.062 0.000 1.035 4146 S CA 1.045 59.215 58.200 -0.051 0.000 1.018 4146 S CB -0.102 63.074 63.200 -0.041 0.000 0.876 4146 S HN 0.129 nan 8.310 nan 0.000 0.448 4147 I N 1.021 121.545 120.570 -0.076 0.000 2.500 4147 I HA 0.145 4.315 4.170 0.000 0.000 0.252 4147 I C 1.484 177.500 176.117 -0.168 0.000 1.142 4147 I CA 1.331 62.575 61.300 -0.093 0.000 1.451 4147 I CB -1.850 36.104 38.000 -0.076 0.000 1.093 4147 I HN 0.566 nan 8.210 nan 0.000 0.430 4148 G N 1.708 110.392 108.800 -0.194 0.000 3.292 4148 G HA2 0.192 4.152 3.960 0.000 0.000 0.636 4148 G HA3 0.192 4.152 3.960 0.000 0.000 0.636 4148 G C -0.362 174.276 174.900 -0.437 0.000 1.069 4148 G CA -0.137 44.820 45.100 -0.238 0.000 0.890 4148 G HN 0.787 nan 8.290 nan 0.000 0.427 4149 A N 1.707 124.349 122.820 -0.297 0.000 2.605 4149 A HA 0.911 5.232 4.320 0.000 0.000 0.294 4149 A C 0.051 177.560 177.584 -0.125 0.000 1.062 4149 A CA 0.097 51.977 52.037 -0.261 0.000 0.682 4149 A CB 1.096 19.962 19.000 -0.223 0.000 1.278 4149 A HN 1.535 nan 8.150 nan 0.000 0.410 4150 T N 2.680 117.195 114.554 -0.064 0.000 2.769 4150 T HA 0.477 4.827 4.350 0.000 0.000 0.293 4150 T C -0.008 174.581 174.700 -0.184 0.000 0.931 4150 T CA 0.752 62.788 62.100 -0.106 0.000 1.139 4150 T CB -0.137 68.711 68.868 -0.033 0.000 0.881 4150 T HN 0.595 nan 8.240 nan 0.000 0.532 4151 T N 4.899 119.274 114.554 -0.299 0.000 2.824 4151 T HA 0.390 4.740 4.350 0.000 0.000 0.282 4151 T C -0.572 173.871 174.700 -0.428 0.000 0.993 4151 T CA -0.788 61.158 62.100 -0.256 0.000 0.967 4151 T CB 0.842 69.633 68.868 -0.128 0.000 0.960 4151 T HN 0.542 nan 8.240 nan 0.000 0.441 4152 H N 1.046 120.123 119.070 0.012 0.000 2.538 4152 H HA 0.588 5.144 4.556 0.000 0.000 0.353 4152 H C -0.995 174.340 175.328 0.012 0.000 1.109 4152 H CA -0.637 55.426 56.048 0.026 0.000 1.192 4152 H CB 1.957 31.735 29.762 0.028 0.000 1.555 4152 H HN 0.267 nan 8.280 nan 0.000 0.518 4153 V N 2.165 122.152 119.914 0.123 0.000 2.444 4153 V HA 0.681 4.801 4.120 0.000 0.000 0.294 4153 V C 0.461 176.595 176.094 0.067 0.000 1.022 4153 V CA -0.227 62.112 62.300 0.066 0.000 0.850 4153 V CB 1.322 33.166 31.823 0.035 0.000 0.992 4153 V HN 1.103 nan 8.190 nan 0.000 0.426 4154 G N 3.279 112.106 108.800 0.045 0.000 2.356 4154 G HA2 0.428 4.388 3.960 0.000 0.000 0.281 4154 G HA3 0.428 4.388 3.960 0.000 0.000 0.281 4154 G C -1.445 173.457 174.900 0.005 0.000 1.246 4154 G CA -0.434 44.684 45.100 0.031 0.000 0.889 4154 G HN 0.468 nan 8.290 nan 0.000 0.486 4155 V N 0.667 120.575 119.914 -0.010 0.000 2.607 4155 V HA 0.646 4.766 4.120 0.000 0.000 0.289 4155 V C 0.296 176.342 176.094 -0.079 0.000 1.053 4155 V CA -0.031 62.245 62.300 -0.041 0.000 0.996 4155 V CB 1.400 33.197 31.823 -0.042 0.000 0.995 4155 V HN 0.769 nan 8.190 nan 0.000 0.476 4156 T N 3.315 117.808 114.554 -0.102 0.000 2.863 4156 T HA 0.656 5.006 4.350 0.000 0.000 0.285 4156 T C -0.169 174.408 174.700 -0.206 0.000 1.009 4156 T CA -0.295 61.725 62.100 -0.134 0.000 0.989 4156 T CB 1.651 70.471 68.868 -0.079 0.000 1.004 4156 T HN 0.913 nan 8.240 nan 0.000 0.455 4157 A N 2.147 124.790 122.820 -0.295 0.000 2.276 4157 A HA 0.640 4.960 4.320 0.000 0.000 0.300 4157 A C 0.304 177.820 177.584 -0.114 0.000 1.235 4157 A CA -0.462 51.356 52.037 -0.364 0.000 0.867 4157 A CB 0.455 19.055 19.000 -0.665 0.000 1.137 4157 A HN 0.627 nan 8.150 nan 0.000 0.527 4158 S N 2.032 117.678 115.700 -0.091 0.000 2.520 4158 S HA 0.511 4.981 4.470 0.000 0.000 0.324 4158 S C -0.130 174.474 174.600 0.006 0.000 1.069 4158 S CA -0.336 57.853 58.200 -0.018 0.000 1.121 4158 S CB 0.374 63.558 63.200 -0.026 0.000 0.971 4158 S HN 0.933 nan 8.310 nan 0.000 0.463 4159 S N 3.217 118.924 115.700 0.011 0.000 2.475 4159 S HA 0.346 4.817 4.470 0.000 0.000 0.298 4159 S C 0.453 175.033 174.600 -0.034 0.000 1.119 4159 S CA -0.610 57.574 58.200 -0.026 0.000 1.085 4159 S CB 1.132 64.250 63.200 -0.138 0.000 1.028 4159 S HN 0.715 nan 8.310 nan 0.000 0.489 4160 D N 2.047 122.436 120.400 -0.019 0.000 2.371 4160 D HA 0.099 4.739 4.640 0.000 0.000 0.221 4160 D C 0.733 177.018 176.300 -0.025 0.000 0.986 4160 D CA 0.788 54.784 54.000 -0.007 0.000 0.899 4160 D CB 0.176 40.990 40.800 0.024 0.000 0.902 4160 D HN 0.711 nan 8.370 nan 0.000 0.530 4161 T N -4.145 110.358 114.554 -0.085 0.000 2.906 4161 T HA 0.294 4.645 4.350 0.000 0.000 0.295 4161 T C 0.488 175.123 174.700 -0.108 0.000 1.075 4161 T CA -0.890 61.171 62.100 -0.064 0.000 1.005 4161 T CB 1.203 70.020 68.868 -0.083 0.000 1.136 4161 T HN -0.114 nan 8.240 nan 0.000 0.498 4162 F N 0.042 119.863 119.950 -0.216 0.000 2.335 4162 F HA 0.205 4.733 4.527 0.000 0.000 0.296 4162 F C 0.979 176.440 175.800 -0.564 0.000 1.091 4162 F CA 0.679 58.434 58.000 -0.408 0.000 1.399 4162 F CB -0.004 38.709 39.000 -0.478 0.000 1.067 4162 F HN 0.681 nan 8.300 nan 0.000 0.520 4163 Y N 0.719 120.970 120.300 -0.083 0.000 2.414 4163 Y HA 0.148 4.698 4.550 0.001 0.000 0.248 4163 Y C -0.483 175.233 175.900 -0.306 0.000 1.054 4163 Y CA 0.372 58.376 58.100 -0.161 0.000 1.156 4163 Y CB -1.928 36.525 38.460 -0.011 0.000 1.051 4163 Y HN -0.235 nan 8.280 nan 0.000 0.485 4164 P HA -0.096 nan 4.420 nan 0.000 0.218 4164 P C 1.398 178.394 177.300 -0.507 0.000 1.149 4164 P CA 2.150 65.106 63.100 -0.241 0.000 0.817 4164 P CB -0.196 31.429 31.700 -0.124 0.000 0.785 4165 G N -0.036 108.338 108.800 -0.710 0.000 2.534 4165 G HA2 -0.178 3.782 3.960 0.000 0.000 0.217 4165 G HA3 -0.178 3.782 3.960 0.000 0.000 0.217 4165 G C 1.327 175.769 174.900 -0.764 0.000 1.128 4165 G CA 0.213 44.590 45.100 -1.206 0.000 0.784 4165 G HN 0.367 nan 8.290 nan 0.000 0.542 4166 Q N -0.404 118.940 119.800 -0.761 0.000 2.189 4166 Q HA 0.201 4.541 4.340 0.000 0.000 0.221 4166 Q C -0.010 175.646 176.000 -0.574 0.000 0.848 4166 Q CA -0.276 54.837 55.803 -1.150 0.000 1.007 4166 Q CB 0.430 28.352 28.738 -1.360 0.000 1.116 4166 Q HN 0.597 nan 8.270 nan 0.000 0.481 4167 E N 1.681 121.670 120.200 -0.352 0.000 2.269 4167 E HA -0.242 4.108 4.350 0.000 0.000 0.223 4167 E C -0.894 175.500 176.600 -0.344 0.000 1.244 4167 E CA 0.149 56.388 56.400 -0.268 0.000 0.713 4167 E CB -0.333 29.364 29.700 -0.005 0.000 1.178 4167 E HN 0.336 nan 8.360 nan 0.000 0.370 4168 R N 0.033 120.317 120.500 -0.358 0.000 2.308 4168 R HA 0.208 4.548 4.340 0.000 0.000 0.305 4168 R C 0.260 176.413 176.300 -0.245 0.000 1.053 4168 R CA -0.122 55.861 56.100 -0.195 0.000 0.957 4168 R CB 0.500 30.734 30.300 -0.109 0.000 1.022 4168 R HN 0.225 nan 8.270 nan 0.000 0.461 4169 Y N -0.402 119.935 120.300 0.061 0.000 2.444 4169 Y HA 0.088 4.638 4.550 0.000 0.000 0.249 4169 Y C 0.297 176.232 175.900 0.059 0.000 1.134 4169 Y CA -0.265 57.866 58.100 0.053 0.000 1.261 4169 Y CB 0.674 39.153 38.460 0.032 0.000 1.143 4169 Y HN 0.495 nan 8.280 nan 0.000 0.523 4170 D N 1.683 122.205 120.400 0.204 0.000 2.848 4170 D HA 0.019 4.659 4.640 0.000 0.000 0.232 4170 D C 0.516 176.885 176.300 0.115 0.000 1.107 4170 D CA 0.479 54.576 54.000 0.162 0.000 1.020 4170 D CB -0.417 40.493 40.800 0.185 0.000 1.148 4170 D HN 0.283 nan 8.370 nan 0.000 0.453 4171 T N -4.163 110.430 114.554 0.064 0.000 2.864 4171 T HA 0.210 4.560 4.350 0.000 0.000 0.289 4171 T C 1.001 175.711 174.700 0.017 0.000 1.082 4171 T CA -0.901 61.184 62.100 -0.024 0.000 1.009 4171 T CB 0.980 69.811 68.868 -0.061 0.000 1.234 4171 T HN 0.068 nan 8.240 nan 0.000 0.526 4172 Y N 1.470 121.706 120.300 -0.107 0.000 2.128 4172 Y HA -0.160 4.390 4.550 0.000 0.000 0.284 4172 Y C 2.685 178.567 175.900 -0.030 0.000 1.154 4172 Y CA 2.674 60.734 58.100 -0.066 0.000 1.149 4172 Y CB -0.199 38.212 38.460 -0.081 0.000 0.976 4172 Y HN 0.760 nan 8.280 nan 0.000 0.505 4173 S N -1.286 114.353 115.700 -0.102 0.000 2.486 4173 S HA 0.182 4.652 4.470 0.000 0.000 0.220 4173 S C 1.837 176.390 174.600 -0.078 0.000 1.011 4173 S CA 0.460 58.565 58.200 -0.160 0.000 0.921 4173 S CB -0.255 62.941 63.200 -0.006 0.000 0.785 4173 S HN 0.901 nan 8.310 nan 0.000 0.517 4174 G N 1.754 110.551 108.800 -0.006 0.000 2.180 4174 G HA2 -0.353 3.607 3.960 0.000 0.000 0.263 4174 G HA3 -0.353 3.607 3.960 0.000 0.000 0.263 4174 G C 0.081 175.074 174.900 0.154 0.000 0.989 4174 G CA 0.609 45.761 45.100 0.087 0.000 0.692 4174 G HN 0.820 nan 8.290 nan 0.000 0.526 4175 R N -0.304 120.249 120.500 0.088 0.000 2.368 4175 R HA 0.600 4.940 4.340 0.000 0.000 0.302 4175 R C -0.714 175.625 176.300 0.066 0.000 1.002 4175 R CA -0.569 55.591 56.100 0.101 0.000 0.929 4175 R CB 1.316 31.652 30.300 0.061 0.000 1.073 4175 R HN 0.062 nan 8.270 nan 0.000 0.464 4176 V N 5.475 125.448 119.914 0.097 0.000 2.448 4176 V HA 0.197 4.317 4.120 0.000 0.000 0.295 4176 V C 0.117 176.277 176.094 0.109 0.000 1.025 4176 V CA -0.831 61.484 62.300 0.025 0.000 0.859 4176 V CB 1.641 33.379 31.823 -0.143 0.000 0.988 4176 V HN 0.659 nan 8.190 nan 0.000 0.431 4177 V N 6.230 126.222 119.914 0.130 0.000 3.032 4177 V HA 0.055 4.175 4.120 0.000 0.000 0.307 4177 V C 1.889 178.053 176.094 0.117 0.000 1.097 4177 V CA 0.710 63.089 62.300 0.130 0.000 1.191 4177 V CB 0.901 32.820 31.823 0.159 0.000 0.964 4177 V HN 0.988 nan 8.190 nan 0.000 0.494 4178 R N 3.709 124.248 120.500 0.064 0.000 2.134 4178 R HA -0.250 4.090 4.340 0.000 0.000 0.248 4178 R C 2.268 178.554 176.300 -0.023 0.000 1.143 4178 R CA 2.664 58.780 56.100 0.026 0.000 0.957 4178 R CB -0.407 29.898 30.300 0.007 0.000 0.867 4178 R HN 0.843 nan 8.270 nan 0.000 0.441 4179 R N -0.689 119.761 120.500 -0.084 0.000 2.117 4179 R HA -0.168 4.172 4.340 0.000 0.000 0.243 4179 R C 1.422 177.471 176.300 -0.419 0.000 1.143 4179 R CA 2.058 57.984 56.100 -0.289 0.000 0.968 4179 R CB -0.213 29.831 30.300 -0.427 0.000 0.863 4179 R HN 0.341 nan 8.270 nan 0.000 0.444 4180 F N 0.281 120.251 119.950 0.033 0.000 2.721 4180 F HA 0.275 4.802 4.527 0.000 0.000 0.301 4180 F C 0.364 176.172 175.800 0.014 0.000 1.096 4180 F CA -0.410 57.610 58.000 0.033 0.000 1.308 4180 F CB 0.452 39.473 39.000 0.035 0.000 1.086 4180 F HN -0.277 nan 8.300 nan 0.000 0.587 4181 K N 0.871 121.359 120.400 0.148 0.000 2.436 4181 K HA 0.228 4.548 4.320 0.000 0.000 0.282 4181 K C 1.150 177.797 176.600 0.078 0.000 1.044 4181 K CA 0.878 57.251 56.287 0.145 0.000 1.028 4181 K CB 0.152 32.723 32.500 0.119 0.000 0.919 4181 K HN 0.365 nan 8.250 nan 0.000 0.474 4182 G N 1.837 110.699 108.800 0.103 0.000 2.162 4182 G HA2 -0.350 3.610 3.960 0.000 0.000 0.260 4182 G HA3 -0.350 3.610 3.960 0.000 0.000 0.260 4182 G C 0.963 175.829 174.900 -0.057 0.000 0.976 4182 G CA 0.790 45.907 45.100 0.027 0.000 0.655 4182 G HN 0.684 nan 8.290 nan 0.000 0.533 4183 S N -0.620 115.055 115.700 -0.042 0.000 2.387 4183 S HA 0.057 4.527 4.470 0.000 0.000 0.226 4183 S C 2.272 176.694 174.600 -0.297 0.000 1.026 4183 S CA 1.617 59.663 58.200 -0.257 0.000 0.972 4183 S CB -0.280 62.927 63.200 0.012 0.000 0.814 4183 S HN 0.672 nan 8.310 nan 0.000 0.477 4184 M N 1.523 121.176 119.600 0.088 0.000 2.117 4184 M HA -0.115 4.366 4.480 0.000 0.000 0.262 4184 M C 2.167 178.510 176.300 0.072 0.000 1.065 4184 M CA 1.828 57.267 55.300 0.230 0.000 1.114 4184 M CB -0.295 32.491 32.600 0.310 0.000 1.361 4184 M HN 0.364 nan 8.290 nan 0.000 0.408 4185 E N -0.101 120.108 120.200 0.015 0.000 2.153 4185 E HA -0.215 4.135 4.350 0.000 0.000 0.194 4185 E C 1.815 178.376 176.600 -0.065 0.000 0.988 4185 E CA 1.427 57.822 56.400 -0.008 0.000 0.811 4185 E CB -0.079 29.618 29.700 -0.005 0.000 0.746 4185 E HN 0.664 nan 8.360 nan 0.000 0.466 4186 E N -0.020 120.063 120.200 -0.194 0.000 2.047 4186 E HA -0.178 4.172 4.350 0.000 0.000 0.191 4186 E C 1.812 178.321 176.600 -0.151 0.000 0.987 4186 E CA 1.137 57.372 56.400 -0.275 0.000 0.799 4186 E CB -0.159 29.224 29.700 -0.527 0.000 0.752 4186 E HN 0.398 nan 8.360 nan 0.000 0.449 4187 W N 1.350 122.654 121.300 0.008 0.000 2.363 4187 W HA -0.168 4.492 4.660 0.000 0.000 0.296 4187 W C 2.458 178.946 176.519 -0.053 0.000 1.212 4187 W CA 0.229 57.552 57.345 -0.036 0.000 1.260 4187 W CB -0.137 29.264 29.460 -0.098 0.000 1.131 4187 W HN 0.114 nan 8.180 nan 0.000 0.530 4188 Q N 0.477 120.368 119.800 0.151 0.000 2.061 4188 Q HA -0.206 4.135 4.340 0.000 0.000 0.204 4188 Q C 2.519 178.558 176.000 0.066 0.000 0.984 4188 Q CA 1.919 57.768 55.803 0.078 0.000 0.846 4188 Q CB -0.663 28.105 28.738 0.051 0.000 0.902 4188 Q HN 0.327 nan 8.270 nan 0.000 0.421 4189 A N 0.456 123.305 122.820 0.048 0.000 2.019 4189 A HA -0.123 4.197 4.320 0.000 0.000 0.219 4189 A C 1.833 179.448 177.584 0.052 0.000 1.164 4189 A CA 1.173 53.231 52.037 0.035 0.000 0.644 4189 A CB -0.355 18.650 19.000 0.009 0.000 0.805 4189 A HN 0.316 nan 8.150 nan 0.000 0.449 4190 M N -1.175 118.477 119.600 0.088 0.000 2.561 4190 M HA 0.180 4.661 4.480 0.000 0.000 0.238 4190 M C 1.290 177.644 176.300 0.090 0.000 1.131 4190 M CA 0.730 56.093 55.300 0.105 0.000 1.046 4190 M CB 0.201 32.910 32.600 0.181 0.000 1.532 4190 M HN 0.595 nan 8.290 nan 0.000 0.497 4191 G N 0.620 109.467 108.800 0.077 0.000 2.159 4191 G HA2 -0.205 3.755 3.960 0.000 0.000 0.256 4191 G HA3 -0.205 3.755 3.960 0.000 0.000 0.256 4191 G C 0.080 175.004 174.900 0.041 0.000 0.977 4191 G CA -0.217 44.919 45.100 0.060 0.000 0.652 4191 G HN 0.315 nan 8.290 nan 0.000 0.531 4192 V N 1.741 121.679 119.914 0.039 0.000 2.673 4192 V HA 0.193 4.314 4.120 0.000 0.000 0.303 4192 V C 1.875 177.924 176.094 -0.074 0.000 1.046 4192 V CA 1.097 63.376 62.300 -0.035 0.000 1.126 4192 V CB 1.219 32.997 31.823 -0.075 0.000 0.934 4192 V HN 0.397 nan 8.190 nan 0.000 0.487 4193 M N 3.138 122.678 119.600 -0.100 0.000 2.287 4193 M HA 0.094 4.574 4.480 0.000 0.000 0.266 4193 M C 0.613 176.815 176.300 -0.163 0.000 1.079 4193 M CA 1.076 56.303 55.300 -0.122 0.000 1.146 4193 M CB -0.011 32.533 32.600 -0.093 0.000 1.374 4193 M HN 0.958 nan 8.290 nan 0.000 0.435 4194 N N -1.738 116.846 118.700 -0.193 0.000 3.046 4194 N HA 0.169 4.909 4.740 0.000 0.000 0.243 4194 N C -1.997 173.366 175.510 -0.245 0.000 1.452 4194 N CA -0.662 52.279 53.050 -0.180 0.000 0.882 4194 N CB 1.121 39.556 38.487 -0.088 0.000 1.425 4194 N HN -0.103 nan 8.380 nan 0.000 0.517 4195 Y N -0.194 120.054 120.300 -0.087 0.000 2.387 4195 Y HA 0.489 5.039 4.550 0.001 0.000 0.336 4195 Y C 0.404 176.248 175.900 -0.093 0.000 1.067 4195 Y CA -0.104 57.930 58.100 -0.110 0.000 1.114 4195 Y CB 1.558 39.934 38.460 -0.139 0.000 1.208 4195 Y HN 0.796 nan 8.280 nan 0.000 0.458 4196 E N -0.074 120.187 120.200 0.102 0.000 2.310 4196 E HA 0.531 4.881 4.350 0.000 0.000 0.243 4196 E C -0.990 175.628 176.600 0.031 0.000 1.027 4196 E CA -0.733 55.697 56.400 0.051 0.000 0.887 4196 E CB 1.144 30.863 29.700 0.032 0.000 1.828 4196 E HN 0.437 nan 8.360 nan 0.000 0.456 4197 M N -0.649 118.965 119.600 0.023 0.000 2.327 4197 M HA 0.352 4.833 4.480 0.000 0.000 0.365 4197 M C -0.190 176.115 176.300 0.007 0.000 0.992 4197 M CA 0.194 55.502 55.300 0.013 0.000 0.985 4197 M CB 0.788 33.401 32.600 0.021 0.000 1.673 4197 M HN 0.466 nan 8.290 nan 0.000 0.586 4198 E N -0.577 119.626 120.200 0.005 0.000 2.500 4198 E HA 0.074 4.424 4.350 0.000 0.000 0.217 4198 E C 1.825 178.417 176.600 -0.014 0.000 0.848 4198 E CA 0.673 57.071 56.400 -0.003 0.000 1.217 4198 E CB 0.362 30.064 29.700 0.003 0.000 1.217 4198 E HN 0.307 nan 8.360 nan 0.000 0.573 4199 S N 0.886 116.580 115.700 -0.011 0.000 2.382 4199 S HA -0.097 4.373 4.470 0.000 0.000 0.228 4199 S C 2.206 176.793 174.600 -0.021 0.000 1.027 4199 S CA 1.000 59.190 58.200 -0.017 0.000 0.991 4199 S CB -0.278 62.913 63.200 -0.014 0.000 0.823 4199 S HN 0.225 nan 8.310 nan 0.000 0.469 4200 A N 1.806 124.618 122.820 -0.015 0.000 1.902 4200 A HA -0.033 4.287 4.320 0.000 0.000 0.217 4200 A C 2.450 180.031 177.584 -0.004 0.000 1.181 4200 A CA 2.133 54.169 52.037 -0.002 0.000 0.623 4200 A CB -1.689 17.315 19.000 0.006 0.000 0.818 4200 A HN 0.573 nan 8.150 nan 0.000 0.443 4201 T N 0.080 114.624 114.554 -0.017 0.000 2.674 4201 T HA -0.133 4.218 4.350 0.000 0.000 0.265 4201 T C 1.880 176.497 174.700 -0.139 0.000 1.039 4201 T CA 1.533 63.607 62.100 -0.043 0.000 1.150 4201 T CB -0.449 68.403 68.868 -0.027 0.000 0.864 4201 T HN 0.349 nan 8.240 nan 0.000 0.427 4202 L N 1.075 122.224 121.223 -0.124 0.000 1.989 4202 L HA -0.028 4.313 4.340 0.000 0.000 0.211 4202 L C 2.212 178.986 176.870 -0.159 0.000 1.071 4202 L CA 1.744 56.479 54.840 -0.174 0.000 0.749 4202 L CB -0.725 41.268 42.059 -0.110 0.000 0.890 4202 L HN 0.245 nan 8.230 nan 0.000 0.431 4203 L N -1.294 119.884 121.223 -0.074 0.000 2.093 4203 L HA -0.172 4.168 4.340 0.000 0.000 0.208 4203 L C 2.351 179.215 176.870 -0.009 0.000 1.085 4203 L CA 1.612 56.437 54.840 -0.025 0.000 0.755 4203 L CB -1.118 40.949 42.059 0.013 0.000 0.904 4203 L HN 0.316 nan 8.230 nan 0.000 0.435 4204 T N 0.574 115.117 114.554 -0.018 0.000 2.737 4204 T HA -0.191 4.159 4.350 0.000 0.000 0.265 4204 T C 1.870 176.469 174.700 -0.168 0.000 1.038 4204 T CA 1.815 63.922 62.100 0.012 0.000 1.144 4204 T CB -0.210 68.689 68.868 0.052 0.000 0.866 4204 T HN 0.440 nan 8.240 nan 0.000 0.434 4205 M N 0.151 119.518 119.600 -0.388 0.000 2.229 4205 M HA -0.003 4.477 4.480 0.000 0.000 0.264 4205 M C 2.205 178.235 176.300 -0.451 0.000 1.063 4205 M CA 1.443 56.270 55.300 -0.790 0.000 1.114 4205 M CB -1.045 30.615 32.600 -1.568 0.000 1.387 4205 M HN 0.173 nan 8.290 nan 0.000 0.420 4206 C N 1.350 120.477 119.300 -0.289 0.000 2.500 4206 C HA 0.183 4.643 4.460 0.000 0.000 0.279 4206 C C 3.272 178.242 174.990 -0.033 0.000 1.288 4206 C CA 0.984 59.913 59.018 -0.149 0.000 1.710 4206 C CB -1.080 26.604 27.740 -0.093 0.000 2.052 4206 C HN 0.760 nan 8.230 nan 0.000 0.488 4207 A N 0.951 123.789 122.820 0.029 0.000 2.070 4207 A HA -0.117 4.203 4.320 0.000 0.000 0.220 4207 A C 2.102 179.786 177.584 0.167 0.000 1.159 4207 A CA 2.059 54.190 52.037 0.158 0.000 0.656 4207 A CB -0.546 18.632 19.000 0.296 0.000 0.800 4207 A HN 0.714 nan 8.150 nan 0.000 0.453 4208 S N -2.087 113.583 115.700 -0.049 0.000 2.577 4208 S HA 0.213 4.683 4.470 0.000 0.000 0.219 4208 S C 0.849 175.401 174.600 -0.081 0.000 0.962 4208 S CA 0.134 58.206 58.200 -0.214 0.000 0.921 4208 S CB 0.128 62.949 63.200 -0.631 0.000 0.789 4208 S HN 0.616 nan 8.310 nan 0.000 0.497 4209 Q N 0.217 119.998 119.800 -0.033 0.000 2.057 4209 Q HA 0.321 4.662 4.340 0.000 0.000 0.216 4209 Q C 0.599 176.615 176.000 0.026 0.000 0.788 4209 Q CA 0.068 55.869 55.803 -0.003 0.000 1.053 4209 Q CB 1.131 29.856 28.738 -0.022 0.000 1.210 4209 Q HN 0.634 nan 8.270 nan 0.000 0.455 4210 G N 1.613 110.439 108.800 0.044 0.000 2.198 4210 G HA2 -0.273 3.688 3.960 0.000 0.000 0.260 4210 G HA3 -0.273 3.688 3.960 0.000 0.000 0.260 4210 G C -0.139 174.803 174.900 0.070 0.000 1.025 4210 G CA 0.260 45.395 45.100 0.059 0.000 0.769 4210 G HN 0.247 nan 8.290 nan 0.000 0.507 4211 L N -0.537 120.731 121.223 0.075 0.000 2.331 4211 L HA 0.640 4.980 4.340 0.000 0.000 0.275 4211 L C 0.967 177.915 176.870 0.131 0.000 1.022 4211 L CA -1.138 53.780 54.840 0.130 0.000 0.812 4211 L CB 1.387 43.547 42.059 0.169 0.000 1.257 4211 L HN 0.068 nan 8.230 nan 0.000 0.435 4212 R N 1.799 122.390 120.500 0.152 0.000 2.297 4212 R HA 0.761 5.101 4.340 0.000 0.000 0.308 4212 R C -0.706 175.695 176.300 0.168 0.000 1.029 4212 R CA -0.484 55.690 56.100 0.124 0.000 0.929 4212 R CB 1.560 31.908 30.300 0.081 0.000 1.046 4212 R HN 0.706 nan 8.270 nan 0.000 0.461 4213 A N 1.418 124.310 122.820 0.120 0.000 2.449 4213 A HA 0.804 5.124 4.320 0.000 0.000 0.302 4213 A C -0.735 176.890 177.584 0.069 0.000 1.048 4213 A CA -0.639 51.470 52.037 0.119 0.000 0.708 4213 A CB 2.204 21.251 19.000 0.077 0.000 1.274 4213 A HN 0.765 nan 8.150 nan 0.000 0.410 4214 G N -0.343 108.494 108.800 0.062 0.000 2.642 4214 G HA2 0.696 4.656 3.960 0.000 0.000 0.293 4214 G HA3 0.696 4.656 3.960 0.000 0.000 0.293 4214 G C -1.272 173.646 174.900 0.029 0.000 1.341 4214 G CA -0.575 44.544 45.100 0.030 0.000 0.916 4214 G HN 1.174 nan 8.290 nan 0.000 0.474 4215 M N 1.493 121.102 119.600 0.015 0.000 2.224 4215 M HA 0.674 5.154 4.480 0.000 0.000 0.281 4215 M C -1.843 174.462 176.300 0.008 0.000 1.025 4215 M CA -0.789 54.519 55.300 0.014 0.000 0.954 4215 M CB 1.773 34.379 32.600 0.009 0.000 1.639 4215 M HN 0.753 nan 8.290 nan 0.000 0.461 4216 V N 4.069 123.990 119.914 0.011 0.000 2.925 4216 V HA 1.062 5.182 4.120 0.000 0.000 0.311 4216 V C -1.656 174.448 176.094 0.016 0.000 1.104 4216 V CA 0.181 62.488 62.300 0.011 0.000 0.954 4216 V CB 2.028 33.856 31.823 0.008 0.000 1.022 4216 V HN 1.236 nan 8.190 nan 0.000 0.427 4217 A N 3.445 126.276 122.820 0.019 0.000 2.594 4217 A HA 0.904 5.224 4.320 0.000 0.000 0.295 4217 A C -0.322 177.279 177.584 0.027 0.000 1.071 4217 A CA -0.145 51.904 52.037 0.020 0.000 0.685 4217 A CB 1.788 20.798 19.000 0.017 0.000 1.285 4217 A HN 1.652 nan 8.150 nan 0.000 0.405 4218 G N -0.046 108.768 108.800 0.024 0.000 2.348 4218 G HA2 0.533 4.493 3.960 0.000 0.000 0.312 4218 G HA3 0.533 4.493 3.960 0.000 0.000 0.312 4218 G C -0.497 174.415 174.900 0.022 0.000 1.126 4218 G CA -0.398 44.719 45.100 0.027 0.000 0.865 4218 G HN 0.976 nan 8.290 nan 0.000 0.474 4219 V N 3.622 123.550 119.914 0.025 0.000 2.439 4219 V HA 0.077 4.198 4.120 0.000 0.000 0.271 4219 V C 1.409 177.510 176.094 0.011 0.000 1.040 4219 V CA 0.100 62.409 62.300 0.014 0.000 1.002 4219 V CB 0.605 32.434 31.823 0.009 0.000 1.000 4219 V HN 0.763 nan 8.190 nan 0.000 0.477 4220 I N 3.347 123.925 120.570 0.013 0.000 3.956 4220 I HA 0.541 4.712 4.170 0.000 0.000 0.333 4220 I C 0.218 176.344 176.117 0.016 0.000 1.302 4220 I CA 0.295 61.603 61.300 0.013 0.000 1.122 4220 I CB 0.976 38.987 38.000 0.019 0.000 1.013 4220 I HN 0.432 nan 8.210 nan 0.000 0.405 4221 V N 1.149 121.071 119.914 0.013 0.000 3.108 4221 V HA 0.397 4.517 4.120 0.000 0.000 0.287 4221 V C -1.944 174.151 176.094 0.002 0.000 1.436 4221 V CA -0.656 61.651 62.300 0.012 0.000 1.001 4221 V CB 2.253 34.089 31.823 0.021 0.000 1.141 4221 V HN 0.375 nan 8.190 nan 0.000 0.443 4222 N N 4.731 123.431 118.700 0.000 0.000 2.446 4222 N HA 0.415 5.156 4.740 0.000 0.000 0.265 4222 N C 0.687 176.201 175.510 0.006 0.000 0.975 4222 N CA -0.591 52.454 53.050 -0.009 0.000 0.928 4222 N CB 1.819 40.293 38.487 -0.021 0.000 1.160 4222 N HN 0.641 nan 8.380 nan 0.000 0.495 4223 R N 0.910 121.420 120.500 0.016 0.000 2.148 4223 R HA -0.059 4.282 4.340 0.000 0.000 0.227 4223 R C 1.445 177.767 176.300 0.038 0.000 1.103 4223 R CA 1.269 57.390 56.100 0.036 0.000 0.983 4223 R CB -0.844 29.502 30.300 0.076 0.000 0.874 4223 R HN 0.706 nan 8.270 nan 0.000 0.451 4224 T N -2.519 112.050 114.554 0.025 0.000 3.163 4224 T HA -0.027 4.323 4.350 0.000 0.000 0.260 4224 T C 1.465 176.179 174.700 0.023 0.000 1.156 4224 T CA 0.836 62.951 62.100 0.026 0.000 1.072 4224 T CB 0.182 69.061 68.868 0.017 0.000 0.937 4224 T HN 0.256 nan 8.240 nan 0.000 0.528 4225 Q N -0.002 119.811 119.800 0.021 0.000 2.586 4225 Q HA 0.262 4.602 4.340 0.000 0.000 0.243 4225 Q C 0.778 176.793 176.000 0.024 0.000 0.846 4225 Q CA -0.064 55.751 55.803 0.020 0.000 0.959 4225 Q CB 0.556 29.302 28.738 0.014 0.000 1.227 4225 Q HN 0.656 nan 8.270 nan 0.000 0.611 4226 Q N -0.297 119.518 119.800 0.025 0.000 2.565 4226 Q HA 0.426 4.766 4.340 0.000 0.000 0.294 4226 Q C -1.247 174.770 176.000 0.029 0.000 1.005 4226 Q CA -0.634 55.187 55.803 0.031 0.000 0.771 4226 Q CB 1.854 30.610 28.738 0.030 0.000 1.486 4226 Q HN 0.041 nan 8.270 nan 0.000 0.422 4240 H N 0.868 119.930 119.070 -0.013 0.000 2.352 4240 H HA 0.033 4.589 4.556 0.000 0.000 0.299 4240 H C 2.505 177.824 175.328 -0.015 0.000 1.097 4240 H CA 1.466 57.505 56.048 -0.014 0.000 1.311 4240 H CB 0.089 29.844 29.762 -0.013 0.000 1.377 4240 H HN 0.510 nan 8.280 nan 0.000 0.504 4241 A N 0.581 123.467 122.820 0.110 0.000 1.902 4241 A HA -0.141 4.180 4.320 0.000 0.000 0.217 4241 A C 2.585 180.188 177.584 0.031 0.000 1.181 4241 A CA 1.566 53.636 52.037 0.056 0.000 0.623 4241 A CB -0.731 18.291 19.000 0.037 0.000 0.818 4241 A HN 0.217 nan 8.150 nan 0.000 0.443 4242 V N 0.048 119.975 119.914 0.020 0.000 2.358 4242 V HA -0.254 3.867 4.120 0.000 0.000 0.246 4242 V C 2.407 178.505 176.094 0.006 0.000 1.047 4242 V CA 2.308 64.610 62.300 0.003 0.000 1.035 4242 V CB -0.671 31.144 31.823 -0.014 0.000 0.658 4242 V HN 0.541 nan 8.190 nan 0.000 0.452 4243 K N -0.167 120.247 120.400 0.022 0.000 2.097 4243 K HA -0.057 4.264 4.320 0.000 0.000 0.205 4243 K C 2.050 178.655 176.600 0.009 0.000 1.050 4243 K CA 1.410 57.709 56.287 0.019 0.000 0.938 4243 K CB -0.255 32.270 32.500 0.041 0.000 0.718 4243 K HN 0.387 nan 8.250 nan 0.000 0.442 4244 I N 0.334 120.913 120.570 0.015 0.000 2.179 4244 I HA -0.255 3.915 4.170 0.000 0.000 0.242 4244 I C 2.327 178.440 176.117 -0.007 0.000 1.088 4244 I CA 0.910 62.209 61.300 -0.002 0.000 1.357 4244 I CB -0.205 37.795 38.000 0.000 0.000 1.051 4244 I HN -0.007 nan 8.210 nan 0.000 0.409 4245 V N 0.352 120.266 119.914 -0.001 0.000 2.515 4245 V HA -0.182 3.938 4.120 0.000 0.000 0.250 4245 V C 2.320 178.409 176.094 -0.008 0.000 1.058 4245 V CA 1.484 63.782 62.300 -0.004 0.000 1.064 4245 V CB 0.199 32.023 31.823 0.002 0.000 0.675 4245 V HN 0.203 nan 8.190 nan 0.000 0.461 4246 V N 0.091 120.000 119.914 -0.009 0.000 2.307 4246 V HA -0.190 3.931 4.120 0.000 0.000 0.245 4246 V C 2.509 178.594 176.094 -0.013 0.000 1.045 4246 V CA 2.230 64.524 62.300 -0.011 0.000 1.024 4246 V CB -0.614 31.203 31.823 -0.011 0.000 0.651 4246 V HN 0.677 nan 8.190 nan 0.000 0.449 4247 E N 0.928 121.120 120.200 -0.014 0.000 2.110 4247 E HA -0.172 4.178 4.350 0.000 0.000 0.193 4247 E C 2.083 178.670 176.600 -0.023 0.000 0.988 4247 E CA 1.665 58.054 56.400 -0.018 0.000 0.804 4247 E CB -0.461 29.227 29.700 -0.020 0.000 0.745 4247 E HN 0.502 nan 8.360 nan 0.000 0.458 4248 A N 0.897 123.702 122.820 -0.024 0.000 1.902 4248 A HA -0.056 4.264 4.320 0.000 0.000 0.217 4248 A C 2.483 180.050 177.584 -0.027 0.000 1.181 4248 A CA 2.113 54.132 52.037 -0.029 0.000 0.623 4248 A CB -1.128 17.854 19.000 -0.030 0.000 0.818 4248 A HN 0.404 nan 8.150 nan 0.000 0.443 4249 A N 0.023 122.830 122.820 -0.023 0.000 1.908 4249 A HA -0.225 4.096 4.320 0.000 0.000 0.218 4249 A C 2.217 179.787 177.584 -0.024 0.000 1.181 4249 A CA 1.696 53.718 52.037 -0.025 0.000 0.627 4249 A CB -0.524 18.463 19.000 -0.022 0.000 0.818 4249 A HN 0.591 nan 8.150 nan 0.000 0.445 4250 R N -0.739 119.749 120.500 -0.021 0.000 2.105 4250 R HA -0.115 4.226 4.340 0.000 0.000 0.239 4250 R C 2.197 178.485 176.300 -0.020 0.000 1.135 4250 R CA 1.608 57.697 56.100 -0.018 0.000 0.967 4250 R CB -0.305 29.985 30.300 -0.016 0.000 0.861 4250 R HN 0.492 nan 8.270 nan 0.000 0.442 4251 R N 0.321 120.807 120.500 -0.023 0.000 2.280 4251 R HA 0.014 4.354 4.340 0.000 0.000 0.207 4251 R C 1.451 177.736 176.300 -0.024 0.000 1.043 4251 R CA 0.668 56.754 56.100 -0.025 0.000 1.006 4251 R CB 0.089 30.370 30.300 -0.032 0.000 0.885 4251 R HN 0.222 nan 8.270 nan 0.000 0.467 4252 L N 0.007 121.215 121.223 -0.025 0.000 2.766 4252 L HA 0.219 4.559 4.340 0.000 0.000 0.242 4252 L C 0.414 177.269 176.870 -0.024 0.000 1.136 4252 L CA -0.251 54.575 54.840 -0.025 0.000 0.933 4252 L CB 0.295 42.337 42.059 -0.029 0.000 1.241 4252 L HN 0.031 nan 8.230 nan 0.000 0.522 4253 L N 0.000 121.209 121.223 -0.023 0.000 2.949 4253 L HA 0.000 4.340 4.340 0.000 0.000 0.249 4253 L CA 0.000 54.826 54.840 -0.023 0.000 0.813 4253 L CB 0.000 42.047 42.059 -0.021 0.000 0.961 4253 L HN 0.000 nan 8.230 nan 0.000 0.502