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 3fwp_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 0.000 176.593 176.600 -0.011 0.000 0.988 4003 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 4003 K CB 0.000 32.496 32.500 -0.006 0.000 1.064 4004 S N 0.529 116.218 115.700 -0.018 0.000 2.626 4004 S HA 0.230 4.700 4.470 0.000 0.000 0.275 4004 S C -0.905 173.691 174.600 -0.006 0.000 1.175 4004 S CA -0.527 57.660 58.200 -0.021 0.000 0.982 4004 S CB 1.565 64.726 63.200 -0.065 0.000 1.093 4004 S HN 0.200 nan 8.310 nan 0.000 0.472 4005 D N 1.888 122.291 120.400 0.005 0.000 2.355 4005 D HA 0.105 4.746 4.640 0.000 0.000 0.218 4005 D C 0.827 177.145 176.300 0.031 0.000 1.004 4005 D CA 1.012 55.022 54.000 0.017 0.000 0.880 4005 D CB 0.542 41.352 40.800 0.017 0.000 0.911 4005 D HN 0.502 nan 8.370 nan 0.000 0.528 4006 V N -2.459 117.471 119.914 0.028 0.000 2.962 4006 V HA 0.337 4.458 4.120 0.000 0.000 0.313 4006 V C 0.853 176.978 176.094 0.052 0.000 1.099 4006 V CA -1.031 61.301 62.300 0.054 0.000 0.971 4006 V CB 1.722 33.571 31.823 0.043 0.000 1.028 4006 V HN -0.186 nan 8.190 nan 0.000 0.430 4007 F N 1.627 121.536 119.950 -0.068 0.000 2.146 4007 F HA 0.017 4.544 4.527 0.000 0.000 0.298 4007 F C 1.941 177.570 175.800 -0.284 0.000 1.096 4007 F CA 2.552 60.436 58.000 -0.193 0.000 1.275 4007 F CB -0.112 38.730 39.000 -0.264 0.000 1.008 4007 F HN 0.830 nan 8.300 nan 0.000 0.480 4008 H N -1.227 117.745 119.070 -0.163 0.000 2.506 4008 H HA 0.225 4.781 4.556 0.000 0.000 0.289 4008 H C 2.084 177.318 175.328 -0.156 0.000 1.009 4008 H CA 1.010 56.924 56.048 -0.224 0.000 1.303 4008 H CB -0.124 29.568 29.762 -0.117 0.000 1.453 4008 H HN 0.163 nan 8.280 nan 0.000 0.526 4009 L N -0.498 120.694 121.223 -0.053 0.000 2.240 4009 L HA 0.112 4.452 4.340 0.000 0.000 0.211 4009 L C 1.259 178.225 176.870 0.161 0.000 1.106 4009 L CA 0.752 55.603 54.840 0.018 0.000 0.793 4009 L CB -0.252 41.780 42.059 -0.045 0.000 0.927 4009 L HN 0.542 nan 8.230 nan 0.000 0.446 4010 G N 1.080 109.887 108.800 0.011 0.000 2.198 4010 G HA2 -0.264 3.696 3.960 0.000 0.000 0.257 4010 G HA3 -0.264 3.696 3.960 0.000 0.000 0.257 4010 G C -0.143 174.805 174.900 0.081 0.000 1.042 4010 G CA 0.018 45.125 45.100 0.012 0.000 0.791 4010 G HN 0.230 nan 8.290 nan 0.000 0.502 4011 L N 0.187 121.433 121.223 0.039 0.000 2.341 4011 L HA 0.815 5.156 4.340 0.000 0.000 0.267 4011 L C 0.787 177.666 176.870 0.016 0.000 1.009 4011 L CA -0.576 54.283 54.840 0.032 0.000 0.819 4011 L CB 2.334 44.415 42.059 0.036 0.000 1.323 4011 L HN 0.339 nan 8.230 nan 0.000 0.425 4012 T N -3.060 111.501 114.554 0.012 0.000 2.940 4012 T HA 0.284 4.635 4.350 0.000 0.000 0.288 4012 T C 0.649 175.354 174.700 0.008 0.000 1.033 4012 T CA -0.872 61.233 62.100 0.008 0.000 1.033 4012 T CB 2.193 71.063 68.868 0.003 0.000 1.079 4012 T HN 0.611 nan 8.240 nan 0.000 0.496 4013 K N 0.594 121.000 120.400 0.009 0.000 2.103 4013 K HA -0.223 4.097 4.320 0.000 0.000 0.207 4013 K C 1.973 178.575 176.600 0.003 0.000 1.048 4013 K CA 1.644 57.936 56.287 0.008 0.000 0.930 4013 K CB -0.278 32.227 32.500 0.008 0.000 0.716 4013 K HN 0.627 nan 8.250 nan 0.000 0.444 4014 N N 1.430 120.131 118.700 0.001 0.000 2.149 4014 N HA -0.169 4.571 4.740 0.000 0.000 0.188 4014 N C 1.099 176.606 175.510 -0.005 0.000 1.019 4014 N CA 1.701 54.750 53.050 -0.002 0.000 0.857 4014 N CB -0.183 38.302 38.487 -0.003 0.000 0.997 4014 N HN 0.186 nan 8.380 nan 0.000 0.426 4015 D N -0.348 120.049 120.400 -0.004 0.000 2.182 4015 D HA -0.129 4.511 4.640 0.000 0.000 0.201 4015 D C 1.634 177.931 176.300 -0.005 0.000 0.986 4015 D CA 0.658 54.654 54.000 -0.008 0.000 0.847 4015 D CB -0.105 40.691 40.800 -0.005 0.000 0.942 4015 D HN 0.275 nan 8.370 nan 0.000 0.467 4016 L N 0.310 121.533 121.223 -0.001 0.000 2.313 4016 L HA -0.011 4.329 4.340 0.000 0.000 0.214 4016 L C 0.793 177.661 176.870 -0.004 0.000 1.119 4016 L CA 0.600 55.439 54.840 -0.001 0.000 0.809 4016 L CB -0.217 41.840 42.059 -0.003 0.000 0.933 4016 L HN -0.070 nan 8.230 nan 0.000 0.449 4017 Q N -0.156 119.641 119.800 -0.004 0.000 2.475 4017 Q HA -0.257 4.083 4.340 0.000 0.000 0.280 4017 Q C 1.205 177.201 176.000 -0.006 0.000 1.234 4017 Q CA 0.934 56.734 55.803 -0.005 0.000 0.873 4017 Q CB -2.151 26.585 28.738 -0.003 0.000 1.256 4017 Q HN 0.674 nan 8.270 nan 0.000 0.475 4018 G N -1.920 106.875 108.800 -0.008 0.000 2.176 4018 G HA2 -0.272 3.688 3.960 0.000 0.000 0.253 4018 G HA3 -0.272 3.688 3.960 0.000 0.000 0.253 4018 G C 0.373 175.262 174.900 -0.019 0.000 0.979 4018 G CA 0.387 45.481 45.100 -0.012 0.000 0.641 4018 G HN 1.311 nan 8.290 nan 0.000 0.530 4019 A N -0.210 122.598 122.820 -0.021 0.000 2.565 4019 A HA 0.495 4.815 4.320 0.000 0.000 0.237 4019 A C 1.104 178.654 177.584 -0.057 0.000 1.053 4019 A CA 1.553 53.569 52.037 -0.035 0.000 0.755 4019 A CB 0.140 19.122 19.000 -0.030 0.000 0.980 4019 A HN 0.631 nan 8.150 nan 0.000 0.506 4020 Q N 0.935 120.690 119.800 -0.076 0.000 2.140 4020 Q HA 0.332 4.672 4.340 0.000 0.000 0.227 4020 Q C -0.518 175.378 176.000 -0.173 0.000 0.798 4020 Q CA -0.011 55.729 55.803 -0.105 0.000 0.987 4020 Q CB 0.760 29.456 28.738 -0.070 0.000 1.161 4020 Q HN 0.723 nan 8.270 nan 0.000 0.480 4021 L N 0.724 121.848 121.223 -0.164 0.000 2.386 4021 L HA 0.814 5.155 4.340 0.000 0.000 0.271 4021 L C -1.762 174.993 176.870 -0.192 0.000 0.993 4021 L CA -0.672 54.045 54.840 -0.205 0.000 0.819 4021 L CB 1.777 43.764 42.059 -0.121 0.000 1.294 4021 L HN -0.066 nan 8.230 nan 0.000 0.414 4022 A N 5.660 128.322 122.820 -0.263 0.000 2.371 4022 A HA 0.720 5.040 4.320 0.000 0.000 0.311 4022 A C -0.983 176.582 177.584 -0.032 0.000 1.068 4022 A CA -0.555 51.406 52.037 -0.128 0.000 0.744 4022 A CB 1.098 20.027 19.000 -0.118 0.000 1.239 4022 A HN 0.665 nan 8.150 nan 0.000 0.435 4023 I N 2.507 123.087 120.570 0.016 0.000 2.331 4023 I HA 0.371 4.542 4.170 0.000 0.000 0.292 4023 I C -0.223 175.941 176.117 0.078 0.000 0.998 4023 I CA -0.648 60.677 61.300 0.041 0.000 1.267 4023 I CB 1.752 39.764 38.000 0.020 0.000 1.386 4023 I HN 0.453 nan 8.210 nan 0.000 0.476 4024 V N 5.394 125.368 119.914 0.098 0.000 2.276 4024 V HA 0.482 4.602 4.120 0.000 0.000 0.268 4024 V C -2.547 173.594 176.094 0.078 0.000 1.032 4024 V CA -1.915 60.454 62.300 0.116 0.000 0.810 4024 V CB 0.320 32.245 31.823 0.170 0.000 1.060 4024 V HN 0.464 nan 8.190 nan 0.000 0.446 4025 P HA 0.313 nan 4.420 nan 0.000 0.276 4025 P C 1.046 178.371 177.300 0.041 0.000 1.252 4025 P CA 0.231 63.353 63.100 0.037 0.000 0.802 4025 P CB 1.816 33.526 31.700 0.017 0.000 1.035 4026 G N 0.062 108.876 108.800 0.023 0.000 2.394 4026 G HA2 -0.099 3.861 3.960 0.000 0.000 0.215 4026 G HA3 -0.099 3.861 3.960 0.000 0.000 0.215 4026 G C 0.257 175.156 174.900 -0.003 0.000 1.165 4026 G CA 0.526 45.634 45.100 0.013 0.000 0.784 4026 G HN 0.530 nan 8.290 nan 0.000 0.535 4027 D N 0.054 120.449 120.400 -0.009 0.000 2.274 4027 D HA 0.318 4.958 4.640 0.000 0.000 0.239 4027 D C -1.440 174.852 176.300 -0.013 0.000 1.104 4027 D CA -2.536 51.450 54.000 -0.023 0.000 0.840 4027 D CB 1.957 42.740 40.800 -0.030 0.000 1.100 4027 D HN -0.095 nan 8.370 nan 0.000 0.477 4028 P HA -0.153 nan 4.420 nan 0.000 0.217 4028 P C 0.483 177.786 177.300 0.005 0.000 1.151 4028 P CA 1.253 64.359 63.100 0.011 0.000 0.849 4028 P CB 0.275 31.972 31.700 -0.004 0.000 0.787 4029 E N -1.141 119.049 120.200 -0.017 0.000 2.482 4029 E HA -0.048 4.302 4.350 0.000 0.000 0.196 4029 E C 1.779 178.343 176.600 -0.060 0.000 1.047 4029 E CA 0.322 56.705 56.400 -0.029 0.000 0.869 4029 E CB -0.140 29.543 29.700 -0.029 0.000 0.836 4029 E HN 0.254 nan 8.360 nan 0.000 0.520 4030 R N -0.021 120.444 120.500 -0.059 0.000 2.280 4030 R HA 0.074 4.414 4.340 0.000 0.000 0.195 4030 R C 2.024 178.251 176.300 -0.122 0.000 0.935 4030 R CA 0.254 56.307 56.100 -0.078 0.000 1.033 4030 R CB 0.003 30.274 30.300 -0.049 0.000 0.964 4030 R HN 0.082 nan 8.270 nan 0.000 0.489 4031 V N 1.851 121.694 119.914 -0.119 0.000 2.255 4031 V HA -0.275 3.845 4.120 0.000 0.000 0.247 4031 V C 2.492 178.313 176.094 -0.456 0.000 1.051 4031 V CA 2.209 64.409 62.300 -0.167 0.000 1.018 4031 V CB -0.491 31.321 31.823 -0.019 0.000 0.641 4031 V HN 0.372 nan 8.190 nan 0.000 0.445 4032 E N 0.340 120.126 120.200 -0.690 0.000 2.085 4032 E HA -0.274 4.076 4.350 0.000 0.000 0.194 4032 E C 2.231 178.433 176.600 -0.663 0.000 0.994 4032 E CA 1.554 57.250 56.400 -1.174 0.000 0.801 4032 E CB -0.078 29.084 29.700 -0.896 0.000 0.743 4032 E HN 0.625 nan 8.360 nan 0.000 0.453 4033 K N 0.243 120.419 120.400 -0.373 0.000 2.032 4033 K HA -0.172 4.148 4.320 0.000 0.000 0.209 4033 K C 2.277 178.761 176.600 -0.194 0.000 1.048 4033 K CA 1.817 57.967 56.287 -0.229 0.000 0.927 4033 K CB -0.279 32.133 32.500 -0.147 0.000 0.712 4033 K HN 0.251 nan 8.250 nan 0.000 0.441 4034 I N 1.236 121.697 120.570 -0.182 0.000 2.179 4034 I HA -0.264 3.906 4.170 0.000 0.000 0.242 4034 I C 2.617 178.659 176.117 -0.125 0.000 1.088 4034 I CA 1.148 62.376 61.300 -0.120 0.000 1.357 4034 I CB -0.485 37.465 38.000 -0.084 0.000 1.051 4034 I HN 0.161 nan 8.210 nan 0.000 0.409 4035 A N 0.828 123.534 122.820 -0.190 0.000 1.940 4035 A HA -0.202 4.118 4.320 0.000 0.000 0.219 4035 A C 2.509 180.033 177.584 -0.101 0.000 1.176 4035 A CA 1.913 53.876 52.037 -0.124 0.000 0.631 4035 A CB -0.840 18.068 19.000 -0.153 0.000 0.814 4035 A HN 0.458 nan 8.150 nan 0.000 0.446 4036 A N -0.319 122.393 122.820 -0.180 0.000 2.019 4036 A HA 0.016 4.336 4.320 0.000 0.000 0.219 4036 A C 1.912 179.462 177.584 -0.058 0.000 1.164 4036 A CA 1.266 53.236 52.037 -0.113 0.000 0.644 4036 A CB -0.543 18.368 19.000 -0.147 0.000 0.805 4036 A HN 0.498 nan 8.150 nan 0.000 0.449 4037 L N -1.312 119.875 121.223 -0.059 0.000 2.622 4037 L HA 0.059 4.399 4.340 0.000 0.000 0.233 4037 L C 0.827 177.685 176.870 -0.020 0.000 1.156 4037 L CA 0.178 54.997 54.840 -0.036 0.000 0.866 4037 L CB -0.511 41.526 42.059 -0.037 0.000 0.980 4037 L HN 0.445 nan 8.230 nan 0.000 0.448 4038 M N -1.730 117.863 119.600 -0.011 0.000 2.819 4038 M HA 0.333 4.813 4.480 0.000 0.000 0.300 4038 M C -0.753 175.557 176.300 0.017 0.000 1.237 4038 M CA -0.931 54.371 55.300 0.003 0.000 0.813 4038 M CB 1.678 34.283 32.600 0.008 0.000 1.755 4038 M HN -0.202 nan 8.290 nan 0.000 0.484 4039 D N 1.510 121.922 120.400 0.020 0.000 2.341 4039 D HA 0.134 4.775 4.640 0.000 0.000 0.245 4039 D C -0.400 175.925 176.300 0.042 0.000 1.106 4039 D CA 0.245 54.260 54.000 0.026 0.000 0.905 4039 D CB 0.563 41.373 40.800 0.017 0.000 1.202 4039 D HN 0.435 nan 8.370 nan 0.000 0.426 4040 K N -0.409 120.019 120.400 0.047 0.000 3.451 4040 K HA -0.157 4.164 4.320 0.000 0.000 0.273 4040 K C -2.438 174.219 176.600 0.095 0.000 0.944 4040 K CA -0.008 56.314 56.287 0.058 0.000 0.734 4040 K CB -1.385 31.138 32.500 0.038 0.000 1.437 4040 K HN 0.301 nan 8.250 nan 0.000 0.454 4041 P HA 0.151 nan 4.420 nan 0.000 0.276 4041 P C -0.517 176.972 177.300 0.315 0.000 1.243 4041 P CA -0.276 62.992 63.100 0.280 0.000 0.768 4041 P CB 1.183 33.058 31.700 0.292 0.000 0.856 4042 V N 4.123 124.167 119.914 0.218 0.000 2.525 4042 V HA 0.287 4.407 4.120 0.000 0.000 0.299 4042 V C 0.343 176.132 176.094 -0.509 0.000 1.034 4042 V CA -0.946 61.282 62.300 -0.120 0.000 0.863 4042 V CB 1.897 33.669 31.823 -0.086 0.000 0.999 4042 V HN 0.442 nan 8.190 nan 0.000 0.423 4043 K N 3.611 123.246 120.400 -1.275 0.000 2.412 4043 K HA 0.350 4.670 4.320 0.000 0.000 0.281 4043 K C 0.056 176.257 176.600 -0.666 0.000 1.027 4043 K CA -0.097 55.226 56.287 -1.606 0.000 0.989 4043 K CB 0.752 32.307 32.500 -1.574 0.000 0.935 4043 K HN 0.654 nan 8.250 nan 0.000 0.475 4044 L N 2.598 123.546 121.223 -0.459 0.000 2.347 4044 L HA 0.340 4.680 4.340 0.000 0.000 0.196 4044 L C 0.431 177.206 176.870 -0.160 0.000 1.072 4044 L CA 0.164 54.876 54.840 -0.213 0.000 0.817 4044 L CB 0.339 42.341 42.059 -0.095 0.000 1.029 4044 L HN 0.762 nan 8.230 nan 0.000 0.478 4045 A N -1.136 121.599 122.820 -0.141 0.000 2.608 4045 A HA 0.646 4.966 4.320 0.000 0.000 0.292 4045 A C -1.207 176.285 177.584 -0.153 0.000 1.066 4045 A CA -0.291 51.664 52.037 -0.137 0.000 0.676 4045 A CB 1.764 20.767 19.000 0.006 0.000 1.277 4045 A HN -0.138 nan 8.150 nan 0.000 0.413 4046 S N 0.716 116.198 115.700 -0.363 0.000 2.737 4046 S HA 0.627 5.097 4.470 0.000 0.000 0.269 4046 S C -1.771 172.540 174.600 -0.481 0.000 1.150 4046 S CA -0.463 57.586 58.200 -0.251 0.000 1.077 4046 S CB 0.211 63.334 63.200 -0.129 0.000 1.075 4046 S HN 0.695 nan 8.310 nan 0.000 0.476 4047 H N 3.666 122.799 119.070 0.104 0.000 2.782 4047 H HA 0.528 5.084 4.556 0.000 0.000 0.347 4047 H C 0.580 175.978 175.328 0.117 0.000 1.038 4047 H CA -0.447 55.660 56.048 0.098 0.000 1.255 4047 H CB 1.457 31.280 29.762 0.102 0.000 1.623 4047 H HN 0.761 nan 8.280 nan 0.000 0.525 4048 R N 0.542 121.123 120.500 0.134 0.000 3.835 4048 R HA -0.222 4.118 4.340 0.000 0.000 0.455 4048 R C 1.021 177.225 176.300 -0.159 0.000 0.241 4048 R CA 1.822 57.911 56.100 -0.018 0.000 1.439 4048 R CB -0.783 29.505 30.300 -0.019 0.000 0.987 4048 R HN 0.752 nan 8.270 nan 0.000 0.570 4049 E N 2.109 122.037 120.200 -0.452 0.000 2.445 4049 E HA 0.023 4.373 4.350 0.000 0.000 0.189 4049 E C -0.178 176.154 176.600 -0.447 0.000 1.069 4049 E CA 0.597 56.720 56.400 -0.461 0.000 0.871 4049 E CB 0.048 29.442 29.700 -0.509 0.000 0.991 4049 E HN 0.357 nan 8.360 nan 0.000 0.481 4050 F N 1.583 121.569 119.950 0.061 0.000 2.293 4050 F HA 0.296 4.824 4.527 0.000 0.000 0.370 4050 F C 0.136 175.977 175.800 0.068 0.000 1.090 4050 F CA -0.747 57.298 58.000 0.074 0.000 1.133 4050 F CB 1.453 40.513 39.000 0.100 0.000 1.360 4050 F HN -0.300 nan 8.300 nan 0.000 0.489 4051 T N 1.970 116.650 114.554 0.211 0.000 2.771 4051 T HA 0.475 4.825 4.350 0.000 0.000 0.281 4051 T C -0.285 174.558 174.700 0.240 0.000 0.982 4051 T CA -0.761 61.450 62.100 0.185 0.000 0.978 4051 T CB 1.141 70.108 68.868 0.164 0.000 0.930 4051 T HN 0.514 nan 8.240 nan 0.000 0.447 4052 S N 2.255 118.092 115.700 0.229 0.000 2.532 4052 S HA 0.747 5.217 4.470 0.000 0.000 0.299 4052 S C -1.549 173.205 174.600 0.256 0.000 1.105 4052 S CA -1.038 57.303 58.200 0.235 0.000 1.018 4052 S CB 1.122 64.409 63.200 0.145 0.000 1.021 4052 S HN 0.638 nan 8.310 nan 0.000 0.483 4053 W N 1.330 122.642 121.300 0.021 0.000 2.781 4053 W HA 0.661 5.321 4.660 0.000 0.000 0.345 4053 W C 0.319 176.843 176.519 0.007 0.000 1.085 4053 W CA -0.883 56.468 57.345 0.010 0.000 1.198 4053 W CB 1.713 31.177 29.460 0.006 0.000 1.423 4053 W HN 0.708 nan 8.180 nan 0.000 0.532 4054 R N 1.536 122.149 120.500 0.189 0.000 2.589 4054 R HA 0.872 5.212 4.340 0.000 0.000 0.293 4054 R C -0.628 175.763 176.300 0.151 0.000 0.963 4054 R CA -0.335 55.839 56.100 0.123 0.000 0.905 4054 R CB 1.412 31.740 30.300 0.047 0.000 1.144 4054 R HN 0.651 nan 8.270 nan 0.000 0.459 4055 A N 2.671 125.555 122.820 0.106 0.000 2.524 4055 A HA 0.542 4.862 4.320 0.000 0.000 0.289 4055 A C -1.478 176.134 177.584 0.048 0.000 1.248 4055 A CA -0.707 51.384 52.037 0.089 0.000 0.712 4055 A CB 1.711 20.765 19.000 0.090 0.000 1.312 4055 A HN 0.716 nan 8.150 nan 0.000 0.441 4056 E N -0.735 119.487 120.200 0.036 0.000 2.266 4056 E HA 0.565 4.915 4.350 0.000 0.000 0.268 4056 E C -2.126 174.481 176.600 0.012 0.000 0.879 4056 E CA -0.671 55.740 56.400 0.019 0.000 0.762 4056 E CB 2.378 32.088 29.700 0.017 0.000 1.199 4056 E HN 0.348 nan 8.360 nan 0.000 0.422 4057 L N 3.727 124.952 121.223 0.004 0.000 2.457 4057 L HA 0.280 4.620 4.340 0.000 0.000 0.266 4057 L C -1.252 175.616 176.870 -0.005 0.000 0.979 4057 L CA -0.146 54.693 54.840 -0.002 0.000 0.857 4057 L CB 1.060 43.115 42.059 -0.006 0.000 1.213 4057 L HN 0.534 nan 8.230 nan 0.000 0.418 4058 D N 4.217 124.614 120.400 -0.004 0.000 2.708 4058 D HA -0.195 4.446 4.640 0.000 0.000 0.236 4058 D C 1.105 177.403 176.300 -0.004 0.000 1.146 4058 D CA 1.485 55.482 54.000 -0.005 0.000 0.662 4058 D CB -1.110 39.686 40.800 -0.007 0.000 1.059 4058 D HN 1.196 nan 8.370 nan 0.000 0.428 4059 G N -0.743 108.056 108.800 -0.001 0.000 2.179 4059 G HA2 -0.341 3.619 3.960 0.000 0.000 0.260 4059 G HA3 -0.341 3.619 3.960 0.000 0.000 0.260 4059 G C 0.166 175.065 174.900 -0.002 0.000 0.977 4059 G CA 0.662 45.762 45.100 -0.001 0.000 0.641 4059 G HN 0.486 nan 8.290 nan 0.000 0.533 4060 K N 0.332 120.730 120.400 -0.003 0.000 2.270 4060 K HA 0.719 5.039 4.320 0.000 0.000 0.255 4060 K C 0.291 176.888 176.600 -0.005 0.000 0.936 4060 K CA -0.206 56.077 56.287 -0.006 0.000 0.809 4060 K CB 2.233 34.726 32.500 -0.011 0.000 1.131 4060 K HN 0.522 nan 8.250 nan 0.000 0.427 4061 A N 2.324 125.140 122.820 -0.005 0.000 2.488 4061 A HA 0.342 4.662 4.320 0.000 0.000 0.249 4061 A C -0.168 177.411 177.584 -0.009 0.000 1.083 4061 A CA -0.162 51.874 52.037 -0.002 0.000 0.768 4061 A CB 0.165 19.163 19.000 -0.003 0.000 1.017 4061 A HN 0.418 nan 8.150 nan 0.000 0.496 4062 V N 4.353 124.268 119.914 0.002 0.000 2.709 4062 V HA 0.348 4.468 4.120 0.000 0.000 0.308 4062 V C -0.422 175.682 176.094 0.017 0.000 1.062 4062 V CA -0.689 61.608 62.300 -0.005 0.000 0.901 4062 V CB 1.796 33.617 31.823 -0.005 0.000 1.003 4062 V HN 0.745 nan 8.190 nan 0.000 0.425 4063 I N 4.149 124.723 120.570 0.006 0.000 2.428 4063 I HA 0.477 4.647 4.170 0.000 0.000 0.296 4063 I C -0.178 175.972 176.117 0.056 0.000 0.985 4063 I CA -0.475 60.849 61.300 0.040 0.000 1.260 4063 I CB 1.845 39.859 38.000 0.023 0.000 1.389 4063 I HN 0.276 nan 8.210 nan 0.000 0.484 4064 V N 5.429 125.406 119.914 0.105 0.000 2.409 4064 V HA 0.395 4.515 4.120 0.000 0.000 0.291 4064 V C -0.356 175.825 176.094 0.144 0.000 1.020 4064 V CA -0.482 61.879 62.300 0.101 0.000 0.848 4064 V CB 1.943 33.809 31.823 0.072 0.000 0.990 4064 V HN 0.893 nan 8.190 nan 0.000 0.430 4065 C N 5.139 124.520 119.300 0.135 0.000 2.481 4065 C HA 0.693 5.154 4.460 0.000 0.000 0.324 4065 C C 0.623 175.714 174.990 0.170 0.000 1.170 4065 C CA -0.420 58.700 59.018 0.169 0.000 1.361 4065 C CB 1.090 28.930 27.740 0.167 0.000 1.977 4065 C HN 1.052 nan 8.230 nan 0.000 0.459 4066 S N 3.355 119.163 115.700 0.179 0.000 2.585 4066 S HA 0.324 4.794 4.470 0.000 0.000 0.273 4066 S C 0.927 175.669 174.600 0.237 0.000 1.339 4066 S CA 0.454 58.745 58.200 0.152 0.000 1.028 4066 S CB 1.199 64.456 63.200 0.095 0.000 0.906 4066 S HN 1.052 nan 8.310 nan 0.000 0.528 4067 T N -1.642 113.009 114.554 0.163 0.000 3.001 4067 T HA 0.521 4.871 4.350 0.000 0.000 0.251 4067 T C 1.182 175.932 174.700 0.084 0.000 1.040 4067 T CA 0.285 62.510 62.100 0.209 0.000 0.985 4067 T CB -0.888 68.055 68.868 0.124 0.000 1.011 4067 T HN 1.901 nan 8.240 nan 0.000 0.509 4068 G N 1.691 110.467 108.800 -0.040 0.000 2.877 4068 G HA2 -0.155 3.805 3.960 0.000 0.000 0.279 4068 G HA3 -0.155 3.805 3.960 0.000 0.000 0.279 4068 G C -0.505 174.369 174.900 -0.045 0.000 1.431 4068 G CA -0.437 44.599 45.100 -0.106 0.000 0.883 4068 G HN 0.660 nan 8.290 nan 0.000 0.547 4069 I N 2.156 122.693 120.570 -0.055 0.000 2.416 4069 I HA 0.514 4.684 4.170 0.000 0.000 0.288 4069 I C 1.110 177.217 176.117 -0.016 0.000 1.051 4069 I CA 1.185 62.466 61.300 -0.030 0.000 1.375 4069 I CB 0.605 38.579 38.000 -0.042 0.000 1.407 4069 I HN 1.932 nan 8.210 nan 0.000 0.516 4070 G N 3.890 112.689 108.800 -0.000 0.000 2.650 4070 G HA2 -0.075 3.885 3.960 0.000 0.000 0.686 4070 G HA3 -0.075 3.885 3.960 0.000 0.000 0.686 4070 G C 0.548 175.453 174.900 0.008 0.000 1.205 4070 G CA -0.504 44.599 45.100 0.004 0.000 0.781 4070 G HN 0.938 nan 8.290 nan 0.000 0.648 4071 G N 0.834 109.636 108.800 0.004 0.000 2.513 4071 G HA2 -0.039 3.921 3.960 0.000 0.000 0.219 4071 G HA3 -0.039 3.921 3.960 0.000 0.000 0.219 4071 G C 0.174 175.079 174.900 0.009 0.000 1.160 4071 G CA 2.290 47.392 45.100 0.004 0.000 0.767 4071 G HN 0.714 nan 8.290 nan 0.000 0.571 4072 P HA -0.125 nan 4.420 nan 0.000 0.213 4072 P C 2.328 179.653 177.300 0.042 0.000 1.170 4072 P CA 2.084 65.183 63.100 0.000 0.000 0.902 4072 P CB -0.203 31.490 31.700 -0.011 0.000 0.789 4073 S N -1.843 113.894 115.700 0.061 0.000 2.382 4073 S HA -0.141 4.330 4.470 0.000 0.000 0.228 4073 S C 1.897 176.629 174.600 0.219 0.000 1.027 4073 S CA 1.972 60.270 58.200 0.162 0.000 0.991 4073 S CB -1.384 61.850 63.200 0.056 0.000 0.823 4073 S HN 0.141 nan 8.310 nan 0.000 0.469 4074 T N 1.793 116.411 114.554 0.107 0.000 2.684 4074 T HA -0.134 4.216 4.350 0.000 0.000 0.267 4074 T C 2.204 176.902 174.700 -0.004 0.000 1.036 4074 T CA 1.823 63.958 62.100 0.058 0.000 1.148 4074 T CB -0.676 68.195 68.868 0.004 0.000 0.863 4074 T HN 0.740 nan 8.240 nan 0.000 0.436 4075 S N 1.246 116.950 115.700 0.006 0.000 2.399 4075 S HA -0.035 4.436 4.470 0.000 0.000 0.231 4075 S C 2.077 176.677 174.600 0.002 0.000 1.022 4075 S CA 0.797 59.003 58.200 0.010 0.000 0.983 4075 S CB -0.755 62.550 63.200 0.174 0.000 0.803 4075 S HN 0.510 nan 8.310 nan 0.000 0.480 4076 I N 2.187 122.748 120.570 -0.014 0.000 2.163 4076 I HA -0.097 4.073 4.170 0.000 0.000 0.240 4076 I C 3.138 179.134 176.117 -0.201 0.000 1.081 4076 I CA 1.079 62.311 61.300 -0.114 0.000 1.353 4076 I CB -0.762 37.099 38.000 -0.230 0.000 1.054 4076 I HN 0.421 nan 8.210 nan 0.000 0.407 4077 A N 0.554 123.246 122.820 -0.213 0.000 1.883 4077 A HA -0.175 4.145 4.320 0.000 0.000 0.217 4077 A C 2.420 179.959 177.584 -0.075 0.000 1.186 4077 A CA 2.021 53.938 52.037 -0.201 0.000 0.624 4077 A CB -1.043 17.968 19.000 0.019 0.000 0.822 4077 A HN 0.251 nan 8.150 nan 0.000 0.444 4078 V N 0.088 119.919 119.914 -0.139 0.000 2.358 4078 V HA -0.231 3.890 4.120 0.000 0.000 0.246 4078 V C 2.618 178.609 176.094 -0.171 0.000 1.047 4078 V CA 2.425 64.521 62.300 -0.340 0.000 1.035 4078 V CB -0.753 30.665 31.823 -0.674 0.000 0.658 4078 V HN 0.768 nan 8.190 nan 0.000 0.452 4079 E N 0.984 121.122 120.200 -0.103 0.000 2.051 4079 E HA -0.237 4.114 4.350 0.000 0.000 0.192 4079 E C 2.079 178.704 176.600 0.041 0.000 0.991 4079 E CA 1.950 58.345 56.400 -0.008 0.000 0.799 4079 E CB -0.301 29.427 29.700 0.047 0.000 0.748 4079 E HN 0.679 nan 8.360 nan 0.000 0.449 4080 E N -0.055 120.158 120.200 0.022 0.000 2.107 4080 E HA -0.095 4.255 4.350 0.000 0.000 0.191 4080 E C 2.273 178.911 176.600 0.063 0.000 0.982 4080 E CA 0.871 57.292 56.400 0.036 0.000 0.809 4080 E CB -0.112 29.588 29.700 0.001 0.000 0.756 4080 E HN 0.304 nan 8.360 nan 0.000 0.459 4081 L N 0.681 121.966 121.223 0.103 0.000 2.046 4081 L HA -0.171 4.169 4.340 0.000 0.000 0.208 4081 L C 2.595 179.586 176.870 0.202 0.000 1.077 4081 L CA 0.944 55.888 54.840 0.173 0.000 0.747 4081 L CB -0.442 41.805 42.059 0.315 0.000 0.896 4081 L HN 0.148 nan 8.230 nan 0.000 0.432 4082 A N -0.486 122.507 122.820 0.290 0.000 1.902 4082 A HA -0.263 4.057 4.320 0.000 0.000 0.217 4082 A C 2.196 179.851 177.584 0.118 0.000 1.181 4082 A CA 1.562 53.743 52.037 0.240 0.000 0.623 4082 A CB -0.501 18.630 19.000 0.219 0.000 0.818 4082 A HN 0.464 nan 8.150 nan 0.000 0.443 4083 Q N -0.653 119.202 119.800 0.093 0.000 2.181 4083 Q HA -0.095 4.246 4.340 0.000 0.000 0.205 4083 Q C 1.670 177.700 176.000 0.050 0.000 0.980 4083 Q CA 1.335 57.176 55.803 0.064 0.000 0.862 4083 Q CB -0.285 28.488 28.738 0.058 0.000 0.905 4083 Q HN 0.687 nan 8.270 nan 0.000 0.429 4084 L N -1.458 119.796 121.223 0.051 0.000 2.591 4084 L HA 0.130 4.470 4.340 0.000 0.000 0.228 4084 L C 1.155 178.037 176.870 0.021 0.000 1.133 4084 L CA 0.507 55.367 54.840 0.033 0.000 0.880 4084 L CB 0.278 42.355 42.059 0.030 0.000 1.033 4084 L HN 0.422 nan 8.230 nan 0.000 0.450 4085 G N -0.392 108.424 108.800 0.025 0.000 2.205 4085 G HA2 -0.173 3.788 3.960 0.000 0.000 0.180 4085 G HA3 -0.173 3.788 3.960 0.000 0.000 0.180 4085 G C 0.219 175.102 174.900 -0.029 0.000 1.004 4085 G CA -0.717 44.386 45.100 0.005 0.000 0.670 4085 G HN 0.052 nan 8.290 nan 0.000 0.496 4086 I N 1.167 121.705 120.570 -0.054 0.000 2.556 4086 I HA 0.316 4.486 4.170 0.000 0.000 0.284 4086 I C 1.282 177.273 176.117 -0.210 0.000 1.114 4086 I CA 0.240 61.406 61.300 -0.223 0.000 1.418 4086 I CB 1.007 38.753 38.000 -0.423 0.000 1.394 4086 I HN 0.077 nan 8.210 nan 0.000 0.552 4087 R N 2.955 123.305 120.500 -0.249 0.000 2.469 4087 R HA 0.195 4.535 4.340 0.000 0.000 0.250 4087 R C -0.203 176.037 176.300 -0.099 0.000 0.909 4087 R CA 0.233 56.284 56.100 -0.081 0.000 1.050 4087 R CB 0.566 30.849 30.300 -0.029 0.000 1.256 4087 R HN 0.536 nan 8.270 nan 0.000 0.550 4088 T N 1.295 115.656 114.554 -0.321 0.000 2.841 4088 T HA 0.580 4.930 4.350 0.000 0.000 0.285 4088 T C -0.998 173.446 174.700 -0.427 0.000 0.991 4088 T CA -0.310 61.672 62.100 -0.197 0.000 0.966 4088 T CB 1.251 70.054 68.868 -0.108 0.000 0.962 4088 T HN -0.171 nan 8.240 nan 0.000 0.438 4089 F N 2.572 122.518 119.950 -0.007 0.000 2.493 4089 F HA 0.580 5.107 4.527 0.000 0.000 0.329 4089 F C -0.246 175.549 175.800 -0.008 0.000 1.126 4089 F CA -1.122 56.874 58.000 -0.007 0.000 0.937 4089 F CB 1.347 40.338 39.000 -0.015 0.000 1.146 4089 F HN 0.231 nan 8.300 nan 0.000 0.442 4090 L N 4.178 125.480 121.223 0.133 0.000 2.316 4090 L HA 0.510 4.850 4.340 0.000 0.000 0.280 4090 L C 0.004 176.923 176.870 0.081 0.000 1.006 4090 L CA -0.674 54.214 54.840 0.080 0.000 0.836 4090 L CB 1.627 43.704 42.059 0.030 0.000 1.221 4090 L HN 0.593 nan 8.230 nan 0.000 0.418 4091 R N 3.180 123.723 120.500 0.071 0.000 2.340 4091 R HA 0.458 4.799 4.340 0.000 0.000 0.300 4091 R C -0.893 175.427 176.300 0.034 0.000 1.069 4091 R CA -0.507 55.625 56.100 0.054 0.000 0.984 4091 R CB 1.043 31.367 30.300 0.040 0.000 1.003 4091 R HN 0.527 nan 8.270 nan 0.000 0.459 4092 I N 4.232 124.820 120.570 0.030 0.000 2.382 4092 I HA 0.542 4.712 4.170 0.000 0.000 0.286 4092 I C -0.599 175.529 176.117 0.018 0.000 1.002 4092 I CA -0.068 61.243 61.300 0.019 0.000 1.135 4092 I CB 1.583 39.591 38.000 0.013 0.000 1.288 4092 I HN 0.733 nan 8.210 nan 0.000 0.448 4093 G N 4.195 113.005 108.800 0.017 0.000 3.015 4093 G HA2 0.726 4.687 3.960 0.000 0.000 0.281 4093 G HA3 0.726 4.687 3.960 0.000 0.000 0.281 4093 G C -1.013 173.897 174.900 0.017 0.000 1.386 4093 G CA -0.366 44.743 45.100 0.017 0.000 0.959 4093 G HN 0.611 nan 8.290 nan 0.000 0.522 4094 T N -2.900 111.666 114.554 0.020 0.000 2.940 4094 T HA 0.748 5.098 4.350 0.000 0.000 0.288 4094 T C -0.424 174.296 174.700 0.033 0.000 1.033 4094 T CA -0.708 61.406 62.100 0.024 0.000 1.033 4094 T CB 2.062 70.945 68.868 0.024 0.000 1.079 4094 T HN 0.818 nan 8.240 nan 0.000 0.496 4095 T N -0.347 114.226 114.554 0.031 0.000 2.885 4095 T HA 0.632 4.982 4.350 0.000 0.000 0.322 4095 T C -0.612 174.104 174.700 0.025 0.000 1.387 4095 T CA -0.451 61.667 62.100 0.031 0.000 1.041 4095 T CB 1.313 70.191 68.868 0.017 0.000 1.287 4095 T HN 1.161 nan 8.240 nan 0.000 0.491 4096 G N 1.803 110.621 108.800 0.030 0.000 2.347 4096 G HA2 0.641 4.601 3.960 0.000 0.000 0.314 4096 G HA3 0.641 4.601 3.960 0.000 0.000 0.314 4096 G C 0.056 174.962 174.900 0.010 0.000 1.126 4096 G CA -0.190 44.924 45.100 0.023 0.000 0.929 4096 G HN 0.984 nan 8.290 nan 0.000 0.441 4097 A N 2.254 125.060 122.820 -0.025 0.000 2.371 4097 A HA 0.539 4.859 4.320 0.000 0.000 0.257 4097 A C 1.079 178.626 177.584 -0.061 0.000 1.089 4097 A CA -0.405 51.588 52.037 -0.074 0.000 0.794 4097 A CB 0.245 19.176 19.000 -0.115 0.000 1.029 4097 A HN 1.273 nan 8.150 nan 0.000 0.488 4098 I N -2.042 118.469 120.570 -0.097 0.000 4.154 4098 I HA 0.245 4.416 4.170 0.000 0.000 0.334 4098 I C -0.168 175.916 176.117 -0.054 0.000 1.371 4098 I CA -0.339 60.925 61.300 -0.060 0.000 1.110 4098 I CB 0.197 38.142 38.000 -0.092 0.000 1.085 4098 I HN 0.333 nan 8.210 nan 0.000 0.398 4099 Q N 2.103 121.839 119.800 -0.107 0.000 2.256 4099 Q HA 0.385 4.725 4.340 0.000 0.000 0.257 4099 Q C -1.921 174.016 176.000 -0.104 0.000 0.936 4099 Q CA -1.953 53.798 55.803 -0.087 0.000 0.903 4099 Q CB 1.861 30.504 28.738 -0.158 0.000 1.263 4099 Q HN -0.007 nan 8.270 nan 0.000 0.440 4100 P HA -0.152 nan 4.420 nan 0.000 0.218 4100 P C 0.930 178.237 177.300 0.012 0.000 1.149 4100 P CA 1.400 64.512 63.100 0.019 0.000 0.817 4100 P CB 0.074 31.810 31.700 0.060 0.000 0.785 4101 H N -1.181 117.860 119.070 -0.048 0.000 2.547 4101 H HA 0.121 4.678 4.556 0.000 0.000 0.272 4101 H C 0.521 175.810 175.328 -0.065 0.000 0.989 4101 H CA 0.072 56.099 56.048 -0.037 0.000 1.214 4101 H CB -0.799 28.950 29.762 -0.022 0.000 1.389 4101 H HN 0.131 nan 8.280 nan 0.000 0.577 4102 I N 3.469 123.671 120.570 -0.613 0.000 2.352 4102 I HA 0.032 4.202 4.170 0.000 0.000 0.290 4102 I C -0.128 175.888 176.117 -0.168 0.000 1.036 4102 I CA -0.364 60.631 61.300 -0.508 0.000 1.336 4102 I CB 0.602 38.205 38.000 -0.662 0.000 1.407 4102 I HN 0.096 nan 8.210 nan 0.000 0.497 4103 N N 5.319 124.000 118.700 -0.031 0.000 2.495 4103 N HA 0.285 5.025 4.740 0.000 0.000 0.280 4103 N C -0.405 175.106 175.510 0.001 0.000 1.168 4103 N CA -0.592 52.458 53.050 -0.001 0.000 0.978 4103 N CB 1.797 40.303 38.487 0.031 0.000 1.191 4103 N HN 0.182 nan 8.380 nan 0.000 0.497 4104 V N 0.848 120.760 119.914 -0.004 0.000 2.599 4104 V HA 0.208 4.328 4.120 0.000 0.000 0.300 4104 V C 1.516 177.606 176.094 -0.007 0.000 1.034 4104 V CA 1.365 63.662 62.300 -0.005 0.000 1.115 4104 V CB 0.123 31.942 31.823 -0.006 0.000 0.934 4104 V HN 1.057 nan 8.190 nan 0.000 0.485 4105 G N 3.698 112.492 108.800 -0.010 0.000 2.213 4105 G HA2 -0.190 3.770 3.960 0.000 0.000 0.236 4105 G HA3 -0.190 3.770 3.960 0.000 0.000 0.236 4105 G C -0.013 174.889 174.900 0.004 0.000 0.991 4105 G CA 0.058 45.140 45.100 -0.030 0.000 0.629 4105 G HN 0.676 nan 8.290 nan 0.000 0.517 4106 D N -0.043 120.381 120.400 0.042 0.000 2.361 4106 D HA 0.483 5.123 4.640 0.000 0.000 0.239 4106 D C 0.530 176.881 176.300 0.085 0.000 1.200 4106 D CA 0.148 54.199 54.000 0.086 0.000 0.915 4106 D CB 1.510 42.410 40.800 0.165 0.000 1.170 4106 D HN 0.219 nan 8.370 nan 0.000 0.444 4107 V N 1.739 121.704 119.914 0.085 0.000 2.495 4107 V HA 0.355 4.475 4.120 0.000 0.000 0.298 4107 V C -0.104 176.032 176.094 0.069 0.000 1.031 4107 V CA -0.714 61.625 62.300 0.065 0.000 0.871 4107 V CB 1.359 33.212 31.823 0.050 0.000 0.988 4107 V HN 0.267 nan 8.190 nan 0.000 0.432 4108 L N 5.357 126.616 121.223 0.060 0.000 2.325 4108 L HA 0.617 4.957 4.340 0.000 0.000 0.281 4108 L C -0.654 176.234 176.870 0.030 0.000 1.004 4108 L CA -0.774 54.103 54.840 0.061 0.000 0.823 4108 L CB 1.951 44.037 42.059 0.045 0.000 1.236 4108 L HN 0.334 nan 8.230 nan 0.000 0.415 4109 V N 1.960 121.890 119.914 0.026 0.000 2.394 4109 V HA 0.301 4.421 4.120 0.000 0.000 0.282 4109 V C 0.330 176.429 176.094 0.009 0.000 1.031 4109 V CA -0.368 61.936 62.300 0.007 0.000 0.881 4109 V CB 1.631 33.449 31.823 -0.008 0.000 0.982 4109 V HN 0.722 nan 8.190 nan 0.000 0.451 4110 T N 3.482 118.037 114.554 0.002 0.000 2.743 4110 T HA 0.218 4.568 4.350 0.000 0.000 0.293 4110 T C 1.304 176.005 174.700 0.001 0.000 0.945 4110 T CA 0.147 62.246 62.100 -0.002 0.000 1.030 4110 T CB 1.252 70.115 68.868 -0.008 0.000 0.912 4110 T HN 0.963 nan 8.240 nan 0.000 0.483 4111 T N 0.698 115.255 114.554 0.006 0.000 2.937 4111 T HA 0.484 4.834 4.350 0.000 0.000 0.260 4111 T C 0.732 175.440 174.700 0.014 0.000 1.051 4111 T CA 0.287 62.397 62.100 0.016 0.000 1.141 4111 T CB 0.165 69.048 68.868 0.026 0.000 0.879 4111 T HN 0.762 nan 8.240 nan 0.000 0.459 4112 A N -0.081 122.738 122.820 -0.001 0.000 2.586 4112 A HA 0.678 4.998 4.320 0.000 0.000 0.291 4112 A C -1.079 176.487 177.584 -0.030 0.000 1.062 4112 A CA -0.834 51.198 52.037 -0.008 0.000 0.666 4112 A CB 1.237 20.232 19.000 -0.009 0.000 1.281 4112 A HN 0.200 nan 8.150 nan 0.000 0.421 4113 S N -0.313 115.367 115.700 -0.034 0.000 2.513 4113 S HA 0.591 5.061 4.470 0.000 0.000 0.299 4113 S C -0.390 174.154 174.600 -0.092 0.000 1.087 4113 S CA -0.538 57.621 58.200 -0.068 0.000 1.012 4113 S CB 1.698 64.869 63.200 -0.048 0.000 1.044 4113 S HN 0.915 nan 8.310 nan 0.000 0.485 4114 V N 3.349 123.154 119.914 -0.183 0.000 2.521 4114 V HA 0.153 4.273 4.120 0.000 0.000 0.286 4114 V C 0.603 176.607 176.094 -0.150 0.000 1.034 4114 V CA 0.079 62.229 62.300 -0.250 0.000 1.045 4114 V CB -0.131 31.324 31.823 -0.614 0.000 0.974 4114 V HN 0.697 nan 8.190 nan 0.000 0.480 4115 R N 5.349 125.814 120.500 -0.058 0.000 2.891 4115 R HA 0.308 4.649 4.340 0.000 0.000 0.248 4115 R C 0.070 176.402 176.300 0.053 0.000 1.439 4115 R CA -0.127 55.981 56.100 0.014 0.000 1.288 4115 R CB -0.013 30.321 30.300 0.057 0.000 1.212 4115 R HN 0.669 nan 8.270 nan 0.000 0.605 4116 L N 1.996 123.253 121.223 0.058 0.000 2.851 4116 L HA 0.119 4.460 4.340 0.000 0.000 0.237 4116 L C 0.339 177.298 176.870 0.147 0.000 1.257 4116 L CA -0.213 54.731 54.840 0.173 0.000 1.061 4116 L CB -0.726 41.481 42.059 0.248 0.000 1.372 4116 L HN 0.505 nan 8.230 nan 0.000 0.493 4117 D N -1.294 119.166 120.400 0.101 0.000 2.467 4117 D HA 0.297 4.938 4.640 0.000 0.000 0.245 4117 D C 0.732 177.084 176.300 0.087 0.000 1.038 4117 D CA -0.377 53.670 54.000 0.078 0.000 1.038 4117 D CB 1.996 42.825 40.800 0.049 0.000 1.278 4117 D HN -0.065 nan 8.370 nan 0.000 0.564 4118 G N -1.040 107.795 108.800 0.059 0.000 2.724 4118 G HA2 0.221 4.181 3.960 0.000 0.000 0.205 4118 G HA3 0.221 4.181 3.960 0.000 0.000 0.205 4118 G C 1.286 176.191 174.900 0.008 0.000 1.112 4118 G CA 0.588 45.725 45.100 0.062 0.000 0.793 4118 G HN 0.613 nan 8.290 nan 0.000 0.526 4119 A N 1.762 124.541 122.820 -0.068 0.000 1.969 4119 A HA 0.011 4.331 4.320 0.000 0.000 0.218 4119 A C 2.672 180.339 177.584 0.137 0.000 1.169 4119 A CA 2.298 54.248 52.037 -0.145 0.000 0.635 4119 A CB -0.669 18.297 19.000 -0.056 0.000 0.810 4119 A HN 0.694 nan 8.150 nan 0.000 0.445 4120 S N 0.361 116.163 115.700 0.168 0.000 2.383 4120 S HA -0.149 4.322 4.470 0.000 0.000 0.229 4120 S C 1.693 176.446 174.600 0.254 0.000 1.030 4120 S CA 1.568 59.910 58.200 0.236 0.000 1.002 4120 S CB -0.779 62.505 63.200 0.140 0.000 0.829 4120 S HN 0.451 nan 8.310 nan 0.000 0.467 4121 L N 0.755 122.104 121.223 0.210 0.000 2.456 4121 L HA 0.019 4.359 4.340 0.000 0.000 0.224 4121 L C 2.258 179.220 176.870 0.153 0.000 1.148 4121 L CA 0.972 55.919 54.840 0.180 0.000 0.825 4121 L CB -0.649 41.511 42.059 0.169 0.000 0.937 4121 L HN 0.502 nan 8.230 nan 0.000 0.450 4122 H N -1.866 117.144 119.070 -0.101 0.000 2.547 4122 H HA 0.037 4.593 4.556 0.000 0.000 0.266 4122 H C 1.208 176.164 175.328 -0.620 0.000 0.988 4122 H CA 0.519 56.352 56.048 -0.359 0.000 1.147 4122 H CB 0.449 29.929 29.762 -0.469 0.000 1.365 4122 H HN 0.355 nan 8.280 nan 0.000 0.589 4123 F N -0.331 119.639 119.950 0.033 0.000 2.699 4123 F HA 0.434 4.961 4.527 0.001 0.000 0.295 4123 F C 0.817 176.524 175.800 -0.155 0.000 1.052 4123 F CA -0.036 57.924 58.000 -0.067 0.000 1.239 4123 F CB 1.071 40.015 39.000 -0.093 0.000 1.018 4123 F HN -0.040 nan 8.300 nan 0.000 0.627 4124 A N 0.414 123.252 122.820 0.029 0.000 2.589 4124 A HA 0.629 4.949 4.320 0.000 0.000 0.296 4124 A C -2.811 174.798 177.584 0.040 0.000 1.062 4124 A CA -1.379 50.607 52.037 -0.084 0.000 0.686 4124 A CB 0.685 19.438 19.000 -0.412 0.000 1.282 4124 A HN -0.179 nan 8.150 nan 0.000 0.404 4125 P HA 0.164 nan 4.420 nan 0.000 0.273 4125 P C 0.848 178.231 177.300 0.138 0.000 1.250 4125 P CA -0.289 62.864 63.100 0.089 0.000 0.793 4125 P CB 0.460 32.207 31.700 0.078 0.000 1.011 4126 M N 0.808 120.476 119.600 0.113 0.000 2.267 4126 M HA -0.168 4.313 4.480 0.000 0.000 0.263 4126 M C 1.500 177.876 176.300 0.128 0.000 1.063 4126 M CA 1.892 57.263 55.300 0.118 0.000 1.090 4126 M CB -1.301 31.354 32.600 0.091 0.000 1.392 4126 M HN 0.276 nan 8.290 nan 0.000 0.422 4127 E N -0.635 119.639 120.200 0.122 0.000 2.160 4127 E HA -0.115 4.235 4.350 0.000 0.000 0.195 4127 E C 0.284 176.954 176.600 0.118 0.000 0.991 4127 E CA 0.732 57.194 56.400 0.103 0.000 0.810 4127 E CB -0.502 29.253 29.700 0.091 0.000 0.742 4127 E HN 0.496 nan 8.360 nan 0.000 0.466 4128 F N 2.278 122.250 119.950 0.036 0.000 2.538 4128 F HA 0.135 4.662 4.527 0.000 0.000 0.371 4128 F C -1.949 173.870 175.800 0.032 0.000 1.087 4128 F CA -2.686 55.336 58.000 0.036 0.000 1.250 4128 F CB 0.536 39.564 39.000 0.046 0.000 1.110 4128 F HN -0.112 nan 8.300 nan 0.000 0.570 4129 P HA 0.147 nan 4.420 nan 0.000 0.281 4129 P C -1.207 176.132 177.300 0.065 0.000 1.252 4129 P CA -0.404 62.622 63.100 -0.124 0.000 0.778 4129 P CB 1.209 32.766 31.700 -0.238 0.000 0.895 4130 A N 3.987 126.865 122.820 0.097 0.000 3.048 4130 A HA 0.234 4.554 4.320 0.000 0.000 0.264 4130 A C 0.318 177.935 177.584 0.054 0.000 1.796 4130 A CA -0.248 51.852 52.037 0.106 0.000 1.445 4130 A CB -1.051 17.986 19.000 0.062 0.000 1.074 4130 A HN 0.470 nan 8.150 nan 0.000 0.621 4131 V N 1.680 121.629 119.914 0.058 0.000 2.532 4131 V HA 0.686 4.806 4.120 0.000 0.000 0.295 4131 V C 0.676 176.802 176.094 0.054 0.000 1.041 4131 V CA -0.227 62.091 62.300 0.031 0.000 0.926 4131 V CB 1.357 33.175 31.823 -0.009 0.000 0.992 4131 V HN 0.895 nan 8.190 nan 0.000 0.457 4132 A N 4.292 127.139 122.820 0.045 0.000 2.366 4132 A HA 0.356 4.676 4.320 0.000 0.000 0.249 4132 A C 0.100 177.729 177.584 0.074 0.000 1.084 4132 A CA -0.109 51.958 52.037 0.050 0.000 0.794 4132 A CB 0.092 19.110 19.000 0.031 0.000 1.034 4132 A HN 1.037 nan 8.150 nan 0.000 0.491 4133 D N -0.132 120.313 120.400 0.075 0.000 2.424 4133 D HA 0.124 4.764 4.640 0.000 0.000 0.244 4133 D C 0.657 177.022 176.300 0.108 0.000 1.134 4133 D CA -0.039 54.020 54.000 0.100 0.000 0.881 4133 D CB 0.172 41.023 40.800 0.084 0.000 1.191 4133 D HN 0.382 nan 8.370 nan 0.000 0.445 4134 F N 3.962 123.922 119.950 0.016 0.000 2.134 4134 F HA -0.087 4.440 4.527 0.000 0.000 0.299 4134 F C 2.009 177.814 175.800 0.009 0.000 1.097 4134 F CA 1.722 59.728 58.000 0.010 0.000 1.264 4134 F CB -0.295 38.709 39.000 0.006 0.000 1.001 4134 F HN 0.490 nan 8.300 nan 0.000 0.479 4135 A N -0.624 122.200 122.820 0.006 0.000 1.898 4135 A HA -0.178 4.142 4.320 0.000 0.000 0.216 4135 A C 2.340 179.846 177.584 -0.129 0.000 1.181 4135 A CA 1.662 53.647 52.037 -0.087 0.000 0.620 4135 A CB -1.635 17.387 19.000 0.036 0.000 0.819 4135 A HN 0.560 nan 8.150 nan 0.000 0.442 4136 C N -1.019 118.242 119.300 -0.066 0.000 2.432 4136 C HA -0.081 4.379 4.460 0.000 0.000 0.277 4136 C C 3.045 177.978 174.990 -0.095 0.000 1.249 4136 C CA 1.559 60.544 59.018 -0.055 0.000 1.725 4136 C CB -1.506 26.231 27.740 -0.005 0.000 2.028 4136 C HN 0.645 nan 8.230 nan 0.000 0.477 4137 T N 0.554 115.032 114.554 -0.126 0.000 2.746 4137 T HA -0.161 4.189 4.350 0.000 0.000 0.267 4137 T C 1.789 176.361 174.700 -0.214 0.000 1.039 4137 T CA 2.141 64.155 62.100 -0.143 0.000 1.142 4137 T CB -0.543 68.253 68.868 -0.121 0.000 0.866 4137 T HN 0.596 nan 8.240 nan 0.000 0.444 4138 T N 2.083 116.414 114.554 -0.372 0.000 2.708 4138 T HA -0.056 4.295 4.350 0.000 0.000 0.266 4138 T C 2.421 177.004 174.700 -0.195 0.000 1.037 4138 T CA 1.239 63.121 62.100 -0.364 0.000 1.146 4138 T CB -0.600 67.936 68.868 -0.553 0.000 0.865 4138 T HN 0.443 nan 8.240 nan 0.000 0.435 4139 A N 0.968 123.693 122.820 -0.157 0.000 1.933 4139 A HA 0.006 4.326 4.320 0.000 0.000 0.218 4139 A C 2.301 179.837 177.584 -0.080 0.000 1.175 4139 A CA 1.209 53.187 52.037 -0.097 0.000 0.628 4139 A CB -0.800 18.156 19.000 -0.074 0.000 0.814 4139 A HN 0.477 nan 8.150 nan 0.000 0.444 4140 L N -0.835 120.339 121.223 -0.081 0.000 2.056 4140 L HA -0.133 4.207 4.340 0.000 0.000 0.207 4140 L C 2.540 179.372 176.870 -0.064 0.000 1.078 4140 L CA 0.966 55.769 54.840 -0.061 0.000 0.749 4140 L CB -0.519 41.511 42.059 -0.049 0.000 0.901 4140 L HN 0.237 nan 8.230 nan 0.000 0.433 4141 V N -0.452 119.415 119.914 -0.077 0.000 2.295 4141 V HA -0.242 3.878 4.120 0.000 0.000 0.246 4141 V C 2.567 178.621 176.094 -0.067 0.000 1.049 4141 V CA 1.619 63.877 62.300 -0.070 0.000 1.024 4141 V CB -0.458 31.318 31.823 -0.078 0.000 0.648 4141 V HN 0.415 nan 8.190 nan 0.000 0.447 4142 E N 0.350 120.506 120.200 -0.073 0.000 2.051 4142 E HA -0.179 4.171 4.350 0.000 0.000 0.192 4142 E C 2.388 178.953 176.600 -0.058 0.000 0.991 4142 E CA 1.537 57.900 56.400 -0.062 0.000 0.799 4142 E CB -0.632 29.031 29.700 -0.062 0.000 0.748 4142 E HN 0.559 nan 8.360 nan 0.000 0.449 4143 A N 1.537 124.321 122.820 -0.059 0.000 1.940 4143 A HA -0.148 4.172 4.320 0.000 0.000 0.219 4143 A C 2.429 179.972 177.584 -0.068 0.000 1.176 4143 A CA 2.229 54.231 52.037 -0.058 0.000 0.631 4143 A CB -0.604 18.365 19.000 -0.052 0.000 0.814 4143 A HN 0.273 nan 8.150 nan 0.000 0.446 4144 A N -0.243 122.536 122.820 -0.068 0.000 1.902 4144 A HA -0.175 4.145 4.320 0.000 0.000 0.217 4144 A C 2.109 179.641 177.584 -0.087 0.000 1.181 4144 A CA 1.850 53.840 52.037 -0.079 0.000 0.623 4144 A CB -0.419 18.541 19.000 -0.065 0.000 0.818 4144 A HN 0.569 nan 8.150 nan 0.000 0.443 4145 K N -0.490 119.868 120.400 -0.071 0.000 2.057 4145 K HA -0.112 4.209 4.320 0.000 0.000 0.207 4145 K C 2.487 179.046 176.600 -0.068 0.000 1.049 4145 K CA 1.370 57.619 56.287 -0.064 0.000 0.931 4145 K CB -0.263 32.207 32.500 -0.051 0.000 0.714 4145 K HN 0.450 nan 8.250 nan 0.000 0.440 4146 S N 0.937 116.598 115.700 -0.066 0.000 2.353 4146 S HA -0.129 4.341 4.470 0.000 0.000 0.222 4146 S C 1.923 176.474 174.600 -0.082 0.000 1.035 4146 S CA 1.071 59.233 58.200 -0.063 0.000 1.025 4146 S CB -0.107 63.060 63.200 -0.055 0.000 0.902 4146 S HN 0.123 nan 8.310 nan 0.000 0.440 4147 I N 1.165 121.670 120.570 -0.109 0.000 2.439 4147 I HA 0.123 4.293 4.170 0.000 0.000 0.251 4147 I C 1.516 177.500 176.117 -0.222 0.000 1.139 4147 I CA 1.339 62.545 61.300 -0.157 0.000 1.438 4147 I CB -1.953 35.940 38.000 -0.179 0.000 1.085 4147 I HN 0.582 nan 8.210 nan 0.000 0.427 4148 G N 1.697 110.376 108.800 -0.202 0.000 3.110 4148 G HA2 0.176 4.136 3.960 0.000 0.000 0.506 4148 G HA3 0.176 4.136 3.960 0.000 0.000 0.506 4148 G C -0.313 174.425 174.900 -0.270 0.000 1.077 4148 G CA -0.101 44.890 45.100 -0.182 0.000 0.960 4148 G HN 0.777 nan 8.290 nan 0.000 0.434 4149 A N 1.693 124.426 122.820 -0.144 0.000 2.589 4149 A HA 0.913 5.233 4.320 0.000 0.000 0.296 4149 A C 0.119 177.695 177.584 -0.014 0.000 1.062 4149 A CA 0.070 52.094 52.037 -0.022 0.000 0.686 4149 A CB 1.199 20.191 19.000 -0.012 0.000 1.282 4149 A HN 1.466 nan 8.150 nan 0.000 0.404 4150 T N 2.820 117.384 114.554 0.017 0.000 2.761 4150 T HA 0.438 4.789 4.350 0.000 0.000 0.287 4150 T C 0.061 174.665 174.700 -0.160 0.000 0.931 4150 T CA 0.789 62.845 62.100 -0.073 0.000 1.164 4150 T CB -0.273 68.578 68.868 -0.030 0.000 0.876 4150 T HN 0.591 nan 8.240 nan 0.000 0.534 4151 T N 4.891 119.287 114.554 -0.263 0.000 2.807 4151 T HA 0.370 4.721 4.350 0.000 0.000 0.279 4151 T C -0.493 173.967 174.700 -0.400 0.000 0.993 4151 T CA -0.798 61.163 62.100 -0.232 0.000 0.970 4151 T CB 0.809 69.609 68.868 -0.112 0.000 0.950 4151 T HN 0.537 nan 8.240 nan 0.000 0.441 4152 H N 1.224 120.300 119.070 0.011 0.000 2.495 4152 H HA 0.560 5.116 4.556 0.000 0.000 0.348 4152 H C -0.912 174.421 175.328 0.008 0.000 1.113 4152 H CA -0.598 55.462 56.048 0.020 0.000 1.195 4152 H CB 1.872 31.642 29.762 0.013 0.000 1.521 4152 H HN 0.276 nan 8.280 nan 0.000 0.509 4153 V N 2.388 122.373 119.914 0.119 0.000 2.409 4153 V HA 0.683 4.804 4.120 0.000 0.000 0.291 4153 V C 0.534 176.666 176.094 0.064 0.000 1.020 4153 V CA -0.190 62.148 62.300 0.063 0.000 0.848 4153 V CB 1.288 33.130 31.823 0.032 0.000 0.990 4153 V HN 1.103 nan 8.190 nan 0.000 0.430 4154 G N 3.335 112.160 108.800 0.041 0.000 2.392 4154 G HA2 0.391 4.352 3.960 0.000 0.000 0.260 4154 G HA3 0.391 4.352 3.960 0.000 0.000 0.260 4154 G C -1.355 173.546 174.900 0.002 0.000 1.226 4154 G CA -0.400 44.716 45.100 0.028 0.000 0.913 4154 G HN 0.480 nan 8.290 nan 0.000 0.483 4155 V N 0.916 120.822 119.914 -0.012 0.000 2.607 4155 V HA 0.628 4.748 4.120 0.000 0.000 0.289 4155 V C 0.269 176.315 176.094 -0.081 0.000 1.053 4155 V CA -0.001 62.273 62.300 -0.043 0.000 0.996 4155 V CB 1.310 33.107 31.823 -0.044 0.000 0.995 4155 V HN 0.753 nan 8.190 nan 0.000 0.476 4156 T N 3.486 117.978 114.554 -0.104 0.000 2.863 4156 T HA 0.648 4.998 4.350 0.000 0.000 0.285 4156 T C -0.112 174.464 174.700 -0.207 0.000 1.009 4156 T CA -0.299 61.720 62.100 -0.136 0.000 0.989 4156 T CB 1.651 70.472 68.868 -0.080 0.000 1.004 4156 T HN 0.907 nan 8.240 nan 0.000 0.455 4157 A N 2.210 124.854 122.820 -0.294 0.000 2.269 4157 A HA 0.617 4.937 4.320 0.000 0.000 0.302 4157 A C 0.357 177.881 177.584 -0.101 0.000 1.266 4157 A CA -0.439 51.385 52.037 -0.356 0.000 0.894 4157 A CB 0.359 18.975 19.000 -0.641 0.000 1.147 4157 A HN 0.628 nan 8.150 nan 0.000 0.537 4158 S N 2.146 117.796 115.700 -0.084 0.000 2.520 4158 S HA 0.494 4.965 4.470 0.000 0.000 0.324 4158 S C -0.087 174.520 174.600 0.012 0.000 1.069 4158 S CA -0.333 57.859 58.200 -0.013 0.000 1.121 4158 S CB 0.307 63.494 63.200 -0.021 0.000 0.971 4158 S HN 0.931 nan 8.310 nan 0.000 0.463 4159 S N 3.333 119.042 115.700 0.015 0.000 2.475 4159 S HA 0.328 4.798 4.470 0.000 0.000 0.298 4159 S C 0.541 175.123 174.600 -0.030 0.000 1.119 4159 S CA -0.616 57.571 58.200 -0.022 0.000 1.085 4159 S CB 1.094 64.211 63.200 -0.139 0.000 1.028 4159 S HN 0.709 nan 8.310 nan 0.000 0.489 4160 D N 2.187 122.581 120.400 -0.010 0.000 2.378 4160 D HA 0.070 4.710 4.640 0.000 0.000 0.222 4160 D C 0.820 177.108 176.300 -0.021 0.000 0.980 4160 D CA 0.927 54.926 54.000 -0.001 0.000 0.907 4160 D CB 0.130 40.949 40.800 0.032 0.000 0.899 4160 D HN 0.722 nan 8.370 nan 0.000 0.527 4161 T N -4.222 110.282 114.554 -0.083 0.000 2.916 4161 T HA 0.296 4.646 4.350 0.000 0.000 0.292 4161 T C 0.534 175.167 174.700 -0.111 0.000 1.055 4161 T CA -0.899 61.163 62.100 -0.063 0.000 1.009 4161 T CB 1.202 70.023 68.868 -0.078 0.000 1.118 4161 T HN -0.111 nan 8.240 nan 0.000 0.497 4162 F N 0.037 119.856 119.950 -0.218 0.000 2.335 4162 F HA 0.184 4.711 4.527 0.000 0.000 0.296 4162 F C 1.028 176.496 175.800 -0.554 0.000 1.091 4162 F CA 0.770 58.524 58.000 -0.410 0.000 1.399 4162 F CB -0.007 38.694 39.000 -0.498 0.000 1.067 4162 F HN 0.686 nan 8.300 nan 0.000 0.520 4163 Y N 0.533 120.774 120.300 -0.097 0.000 2.414 4163 Y HA 0.142 4.692 4.550 0.001 0.000 0.248 4163 Y C -0.511 175.201 175.900 -0.314 0.000 1.054 4163 Y CA 0.334 58.333 58.100 -0.169 0.000 1.156 4163 Y CB -1.877 36.572 38.460 -0.018 0.000 1.051 4163 Y HN -0.233 nan 8.280 nan 0.000 0.485 4164 P HA -0.089 nan 4.420 nan 0.000 0.218 4164 P C 1.392 178.368 177.300 -0.539 0.000 1.149 4164 P CA 2.135 65.084 63.100 -0.253 0.000 0.817 4164 P CB -0.191 31.430 31.700 -0.132 0.000 0.785 4165 G N -0.108 108.245 108.800 -0.746 0.000 2.534 4165 G HA2 -0.170 3.790 3.960 0.000 0.000 0.217 4165 G HA3 -0.170 3.790 3.960 0.000 0.000 0.217 4165 G C 1.334 175.737 174.900 -0.828 0.000 1.128 4165 G CA 0.199 44.523 45.100 -1.293 0.000 0.784 4165 G HN 0.358 nan 8.290 nan 0.000 0.542 4166 Q N -0.388 118.938 119.800 -0.789 0.000 2.188 4166 Q HA 0.196 4.537 4.340 0.000 0.000 0.212 4166 Q C -0.097 175.548 176.000 -0.590 0.000 0.846 4166 Q CA -0.297 54.806 55.803 -1.168 0.000 0.989 4166 Q CB 0.455 28.394 28.738 -1.333 0.000 1.114 4166 Q HN 0.575 nan 8.270 nan 0.000 0.488 4167 E N 1.761 121.743 120.200 -0.363 0.000 2.210 4167 E HA -0.237 4.113 4.350 0.000 0.000 0.201 4167 E C -0.970 175.448 176.600 -0.303 0.000 1.339 4167 E CA 0.187 56.432 56.400 -0.258 0.000 0.699 4167 E CB -0.324 29.381 29.700 0.008 0.000 1.126 4167 E HN 0.329 nan 8.360 nan 0.000 0.355 4168 R N 0.322 120.620 120.500 -0.337 0.000 2.312 4168 R HA 0.260 4.600 4.340 0.000 0.000 0.311 4168 R C 0.232 176.394 176.300 -0.229 0.000 1.004 4168 R CA -0.263 55.738 56.100 -0.165 0.000 0.902 4168 R CB 0.599 30.862 30.300 -0.061 0.000 1.073 4168 R HN 0.230 nan 8.270 nan 0.000 0.457 4169 Y N -0.122 120.214 120.300 0.061 0.000 2.444 4169 Y HA -0.005 4.546 4.550 0.000 0.000 0.252 4169 Y C 0.665 176.592 175.900 0.045 0.000 1.091 4169 Y CA -0.305 57.822 58.100 0.046 0.000 1.276 4169 Y CB 0.583 39.060 38.460 0.029 0.000 1.170 4169 Y HN 0.553 nan 8.280 nan 0.000 0.517 4170 D N 1.526 122.046 120.400 0.200 0.000 2.671 4170 D HA 0.044 4.685 4.640 0.000 0.000 0.228 4170 D C 0.196 176.553 176.300 0.095 0.000 1.102 4170 D CA 0.240 54.323 54.000 0.139 0.000 1.044 4170 D CB -0.535 40.350 40.800 0.142 0.000 1.113 4170 D HN 0.228 nan 8.370 nan 0.000 0.480 4171 T N -3.649 110.931 114.554 0.043 0.000 2.858 4171 T HA 0.244 4.595 4.350 0.000 0.000 0.285 4171 T C 0.864 175.567 174.700 0.005 0.000 1.052 4171 T CA -0.990 61.081 62.100 -0.049 0.000 1.009 4171 T CB 1.003 69.817 68.868 -0.089 0.000 1.241 4171 T HN 0.106 nan 8.240 nan 0.000 0.542 4172 Y N 1.381 121.612 120.300 -0.115 0.000 2.128 4172 Y HA -0.165 4.385 4.550 0.000 0.000 0.284 4172 Y C 2.711 178.591 175.900 -0.034 0.000 1.154 4172 Y CA 2.642 60.700 58.100 -0.070 0.000 1.149 4172 Y CB -0.221 38.190 38.460 -0.082 0.000 0.976 4172 Y HN 0.750 nan 8.280 nan 0.000 0.505 4173 S N -1.240 114.387 115.700 -0.122 0.000 2.458 4173 S HA 0.174 4.645 4.470 0.000 0.000 0.223 4173 S C 1.858 176.405 174.600 -0.087 0.000 1.019 4173 S CA 0.499 58.594 58.200 -0.176 0.000 0.937 4173 S CB -0.280 62.905 63.200 -0.024 0.000 0.788 4173 S HN 0.914 nan 8.310 nan 0.000 0.511 4174 G N 1.730 110.520 108.800 -0.017 0.000 2.186 4174 G HA2 -0.354 3.606 3.960 0.000 0.000 0.266 4174 G HA3 -0.354 3.606 3.960 0.000 0.000 0.266 4174 G C 0.100 175.088 174.900 0.146 0.000 0.982 4174 G CA 0.593 45.739 45.100 0.077 0.000 0.670 4174 G HN 0.815 nan 8.290 nan 0.000 0.533 4175 R N -0.202 120.342 120.500 0.074 0.000 2.312 4175 R HA 0.585 4.926 4.340 0.000 0.000 0.311 4175 R C -0.666 175.657 176.300 0.038 0.000 1.004 4175 R CA -0.540 55.612 56.100 0.087 0.000 0.902 4175 R CB 1.225 31.556 30.300 0.052 0.000 1.073 4175 R HN 0.056 nan 8.270 nan 0.000 0.457 4176 V N 5.501 125.451 119.914 0.059 0.000 2.448 4176 V HA 0.193 4.313 4.120 0.000 0.000 0.295 4176 V C 0.171 176.321 176.094 0.094 0.000 1.025 4176 V CA -0.804 61.489 62.300 -0.011 0.000 0.859 4176 V CB 1.640 33.336 31.823 -0.212 0.000 0.988 4176 V HN 0.648 nan 8.190 nan 0.000 0.431 4177 V N 6.177 126.163 119.914 0.120 0.000 3.032 4177 V HA 0.057 4.177 4.120 0.000 0.000 0.307 4177 V C 1.879 178.041 176.094 0.114 0.000 1.097 4177 V CA 0.645 63.020 62.300 0.125 0.000 1.191 4177 V CB 0.897 32.810 31.823 0.151 0.000 0.964 4177 V HN 0.980 nan 8.190 nan 0.000 0.494 4178 R N 3.420 123.957 120.500 0.062 0.000 2.134 4178 R HA -0.244 4.096 4.340 0.000 0.000 0.248 4178 R C 2.290 178.575 176.300 -0.024 0.000 1.143 4178 R CA 2.645 58.760 56.100 0.024 0.000 0.957 4178 R CB -0.381 29.922 30.300 0.006 0.000 0.867 4178 R HN 0.828 nan 8.270 nan 0.000 0.441 4179 R N -0.714 119.734 120.500 -0.088 0.000 2.117 4179 R HA -0.173 4.167 4.340 0.000 0.000 0.243 4179 R C 1.394 177.441 176.300 -0.421 0.000 1.143 4179 R CA 2.046 57.968 56.100 -0.297 0.000 0.968 4179 R CB -0.183 29.850 30.300 -0.445 0.000 0.863 4179 R HN 0.323 nan 8.270 nan 0.000 0.444 4180 F N 0.108 120.077 119.950 0.031 0.000 2.704 4180 F HA 0.278 4.805 4.527 0.000 0.000 0.304 4180 F C 0.401 176.209 175.800 0.014 0.000 1.094 4180 F CA -0.437 57.581 58.000 0.030 0.000 1.275 4180 F CB 0.469 39.487 39.000 0.030 0.000 1.073 4180 F HN -0.283 nan 8.300 nan 0.000 0.586 4181 K N 0.910 121.402 120.400 0.153 0.000 2.436 4181 K HA 0.213 4.533 4.320 0.000 0.000 0.282 4181 K C 1.137 177.787 176.600 0.084 0.000 1.044 4181 K CA 0.881 57.258 56.287 0.149 0.000 1.028 4181 K CB 0.154 32.726 32.500 0.120 0.000 0.919 4181 K HN 0.376 nan 8.250 nan 0.000 0.474 4182 G N 1.979 110.845 108.800 0.110 0.000 2.162 4182 G HA2 -0.346 3.614 3.960 0.000 0.000 0.260 4182 G HA3 -0.346 3.614 3.960 0.000 0.000 0.260 4182 G C 0.927 175.797 174.900 -0.050 0.000 0.976 4182 G CA 0.827 45.947 45.100 0.033 0.000 0.655 4182 G HN 0.693 nan 8.290 nan 0.000 0.533 4183 S N -0.664 115.017 115.700 -0.031 0.000 2.387 4183 S HA 0.024 4.494 4.470 0.000 0.000 0.226 4183 S C 2.275 176.708 174.600 -0.278 0.000 1.026 4183 S CA 1.647 59.705 58.200 -0.236 0.000 0.972 4183 S CB -0.291 62.944 63.200 0.058 0.000 0.814 4183 S HN 0.697 nan 8.310 nan 0.000 0.477 4184 M N 1.549 121.210 119.600 0.101 0.000 2.080 4184 M HA -0.124 4.356 4.480 0.000 0.000 0.260 4184 M C 2.198 178.545 176.300 0.078 0.000 1.068 4184 M CA 1.860 57.302 55.300 0.237 0.000 1.109 4184 M CB -0.314 32.477 32.600 0.318 0.000 1.342 4184 M HN 0.356 nan 8.290 nan 0.000 0.405 4185 E N -0.080 120.133 120.200 0.021 0.000 2.153 4185 E HA -0.223 4.127 4.350 0.000 0.000 0.194 4185 E C 1.830 178.395 176.600 -0.058 0.000 0.988 4185 E CA 1.507 57.904 56.400 -0.005 0.000 0.811 4185 E CB -0.091 29.607 29.700 -0.004 0.000 0.746 4185 E HN 0.669 nan 8.360 nan 0.000 0.466 4186 E N -0.086 120.004 120.200 -0.183 0.000 2.047 4186 E HA -0.175 4.176 4.350 0.000 0.000 0.191 4186 E C 1.834 178.344 176.600 -0.150 0.000 0.987 4186 E CA 1.113 57.350 56.400 -0.271 0.000 0.799 4186 E CB -0.157 29.226 29.700 -0.529 0.000 0.752 4186 E HN 0.396 nan 8.360 nan 0.000 0.449 4187 W N 1.396 122.703 121.300 0.012 0.000 2.363 4187 W HA -0.173 4.487 4.660 0.000 0.000 0.296 4187 W C 2.470 178.958 176.519 -0.052 0.000 1.212 4187 W CA 0.231 57.556 57.345 -0.033 0.000 1.260 4187 W CB -0.153 29.252 29.460 -0.092 0.000 1.131 4187 W HN 0.115 nan 8.180 nan 0.000 0.530 4188 Q N 0.457 120.349 119.800 0.153 0.000 2.061 4188 Q HA -0.213 4.127 4.340 0.000 0.000 0.204 4188 Q C 2.506 178.545 176.000 0.065 0.000 0.984 4188 Q CA 1.900 57.750 55.803 0.078 0.000 0.846 4188 Q CB -0.669 28.101 28.738 0.052 0.000 0.902 4188 Q HN 0.334 nan 8.270 nan 0.000 0.421 4189 A N 0.408 123.256 122.820 0.048 0.000 2.015 4189 A HA -0.110 4.210 4.320 0.000 0.000 0.219 4189 A C 1.828 179.443 177.584 0.050 0.000 1.163 4189 A CA 1.104 53.162 52.037 0.034 0.000 0.646 4189 A CB -0.328 18.677 19.000 0.009 0.000 0.806 4189 A HN 0.310 nan 8.150 nan 0.000 0.448 4190 M N -1.261 118.392 119.600 0.088 0.000 2.561 4190 M HA 0.172 4.653 4.480 0.000 0.000 0.238 4190 M C 1.308 177.662 176.300 0.089 0.000 1.131 4190 M CA 0.732 56.096 55.300 0.107 0.000 1.046 4190 M CB 0.221 32.935 32.600 0.189 0.000 1.532 4190 M HN 0.597 nan 8.290 nan 0.000 0.497 4191 G N 0.730 109.576 108.800 0.075 0.000 2.143 4191 G HA2 -0.206 3.754 3.960 0.000 0.000 0.249 4191 G HA3 -0.206 3.754 3.960 0.000 0.000 0.249 4191 G C 0.077 175.001 174.900 0.039 0.000 0.981 4191 G CA -0.194 44.940 45.100 0.057 0.000 0.665 4191 G HN 0.316 nan 8.290 nan 0.000 0.528 4192 V N 1.733 121.670 119.914 0.038 0.000 2.599 4192 V HA 0.185 4.305 4.120 0.000 0.000 0.300 4192 V C 1.881 177.932 176.094 -0.073 0.000 1.034 4192 V CA 1.094 63.373 62.300 -0.035 0.000 1.115 4192 V CB 1.193 32.970 31.823 -0.076 0.000 0.934 4192 V HN 0.401 nan 8.190 nan 0.000 0.485 4193 M N 3.180 122.722 119.600 -0.098 0.000 2.236 4193 M HA 0.085 4.565 4.480 0.000 0.000 0.266 4193 M C 0.650 176.853 176.300 -0.160 0.000 1.070 4193 M CA 1.113 56.342 55.300 -0.119 0.000 1.137 4193 M CB -0.020 32.525 32.600 -0.091 0.000 1.378 4193 M HN 0.961 nan 8.290 nan 0.000 0.426 4194 N N -1.770 116.813 118.700 -0.195 0.000 3.046 4194 N HA 0.150 4.890 4.740 0.000 0.000 0.243 4194 N C -2.029 173.331 175.510 -0.251 0.000 1.452 4194 N CA -0.656 52.282 53.050 -0.186 0.000 0.882 4194 N CB 1.132 39.565 38.487 -0.090 0.000 1.425 4194 N HN -0.106 nan 8.380 nan 0.000 0.517 4195 Y N -0.074 120.175 120.300 -0.084 0.000 2.360 4195 Y HA 0.475 5.026 4.550 0.001 0.000 0.337 4195 Y C 0.390 176.235 175.900 -0.092 0.000 1.039 4195 Y CA -0.114 57.921 58.100 -0.109 0.000 1.109 4195 Y CB 1.519 39.895 38.460 -0.139 0.000 1.201 4195 Y HN 0.785 nan 8.280 nan 0.000 0.458 4196 E N 0.038 120.300 120.200 0.103 0.000 2.391 4196 E HA 0.534 4.884 4.350 0.000 0.000 0.256 4196 E C -0.965 175.656 176.600 0.034 0.000 0.975 4196 E CA -0.723 55.709 56.400 0.053 0.000 0.881 4196 E CB 1.141 30.861 29.700 0.034 0.000 1.728 4196 E HN 0.445 nan 8.360 nan 0.000 0.446 4197 M N -0.632 118.984 119.600 0.026 0.000 2.340 4197 M HA 0.336 4.816 4.480 0.000 0.000 0.345 4197 M C -0.146 176.161 176.300 0.011 0.000 1.008 4197 M CA 0.221 55.531 55.300 0.016 0.000 0.987 4197 M CB 0.733 33.349 32.600 0.027 0.000 1.598 4197 M HN 0.488 nan 8.290 nan 0.000 0.569 4198 E N -0.714 119.491 120.200 0.008 0.000 2.500 4198 E HA 0.073 4.424 4.350 0.000 0.000 0.217 4198 E C 1.814 178.408 176.600 -0.010 0.000 0.848 4198 E CA 0.605 57.005 56.400 0.001 0.000 1.217 4198 E CB 0.382 30.085 29.700 0.005 0.000 1.217 4198 E HN 0.302 nan 8.360 nan 0.000 0.573 4199 S N 0.817 116.512 115.700 -0.008 0.000 2.383 4199 S HA -0.069 4.401 4.470 0.000 0.000 0.227 4199 S C 2.222 176.813 174.600 -0.016 0.000 1.026 4199 S CA 0.934 59.126 58.200 -0.014 0.000 0.981 4199 S CB -0.270 62.923 63.200 -0.012 0.000 0.818 4199 S HN 0.218 nan 8.310 nan 0.000 0.472 4200 A N 1.881 124.696 122.820 -0.010 0.000 1.883 4200 A HA -0.050 4.270 4.320 0.000 0.000 0.217 4200 A C 2.448 180.036 177.584 0.006 0.000 1.186 4200 A CA 2.215 54.255 52.037 0.004 0.000 0.624 4200 A CB -1.737 17.270 19.000 0.012 0.000 0.822 4200 A HN 0.579 nan 8.150 nan 0.000 0.444 4201 T N 0.062 114.612 114.554 -0.005 0.000 2.674 4201 T HA -0.139 4.212 4.350 0.000 0.000 0.265 4201 T C 1.884 176.509 174.700 -0.124 0.000 1.039 4201 T CA 1.537 63.620 62.100 -0.028 0.000 1.150 4201 T CB -0.480 68.381 68.868 -0.012 0.000 0.864 4201 T HN 0.354 nan 8.240 nan 0.000 0.427 4202 L N 1.048 122.203 121.223 -0.115 0.000 1.989 4202 L HA -0.050 4.290 4.340 0.000 0.000 0.211 4202 L C 2.229 179.007 176.870 -0.154 0.000 1.071 4202 L CA 1.746 56.486 54.840 -0.167 0.000 0.749 4202 L CB -0.723 41.274 42.059 -0.104 0.000 0.890 4202 L HN 0.250 nan 8.230 nan 0.000 0.431 4203 L N -1.320 119.861 121.223 -0.069 0.000 2.056 4203 L HA -0.182 4.158 4.340 0.000 0.000 0.207 4203 L C 2.381 179.252 176.870 0.002 0.000 1.078 4203 L CA 1.717 56.545 54.840 -0.019 0.000 0.749 4203 L CB -1.191 40.877 42.059 0.015 0.000 0.901 4203 L HN 0.322 nan 8.230 nan 0.000 0.433 4204 T N 0.689 115.245 114.554 0.002 0.000 2.708 4204 T HA -0.227 4.123 4.350 0.000 0.000 0.266 4204 T C 1.859 176.472 174.700 -0.144 0.000 1.037 4204 T CA 1.953 64.076 62.100 0.039 0.000 1.146 4204 T CB -0.276 68.638 68.868 0.077 0.000 0.865 4204 T HN 0.446 nan 8.240 nan 0.000 0.435 4205 M N 0.233 119.611 119.600 -0.370 0.000 2.229 4205 M HA -0.012 4.468 4.480 0.000 0.000 0.264 4205 M C 2.185 178.211 176.300 -0.456 0.000 1.063 4205 M CA 1.477 56.305 55.300 -0.787 0.000 1.114 4205 M CB -1.034 30.625 32.600 -1.568 0.000 1.387 4205 M HN 0.188 nan 8.290 nan 0.000 0.420 4206 C N 1.263 120.393 119.300 -0.282 0.000 2.500 4206 C HA 0.211 4.671 4.460 0.000 0.000 0.279 4206 C C 3.271 178.248 174.990 -0.022 0.000 1.288 4206 C CA 0.910 59.844 59.018 -0.139 0.000 1.710 4206 C CB -1.050 26.641 27.740 -0.083 0.000 2.052 4206 C HN 0.759 nan 8.230 nan 0.000 0.488 4207 A N 1.012 123.858 122.820 0.044 0.000 2.019 4207 A HA -0.127 4.194 4.320 0.000 0.000 0.219 4207 A C 2.124 179.829 177.584 0.202 0.000 1.164 4207 A CA 2.109 54.253 52.037 0.178 0.000 0.644 4207 A CB -0.574 18.611 19.000 0.309 0.000 0.805 4207 A HN 0.711 nan 8.150 nan 0.000 0.449 4208 S N -2.039 113.642 115.700 -0.031 0.000 2.577 4208 S HA 0.192 4.662 4.470 0.000 0.000 0.219 4208 S C 0.922 175.469 174.600 -0.089 0.000 0.962 4208 S CA 0.214 58.276 58.200 -0.230 0.000 0.921 4208 S CB 0.106 62.907 63.200 -0.666 0.000 0.789 4208 S HN 0.624 nan 8.310 nan 0.000 0.497 4209 Q N 0.195 119.973 119.800 -0.035 0.000 2.093 4209 Q HA 0.321 4.662 4.340 0.000 0.000 0.217 4209 Q C 0.628 176.644 176.000 0.027 0.000 0.785 4209 Q CA 0.076 55.876 55.803 -0.006 0.000 1.038 4209 Q CB 1.129 29.849 28.738 -0.030 0.000 1.190 4209 Q HN 0.643 nan 8.270 nan 0.000 0.468 4210 G N 1.675 110.503 108.800 0.046 0.000 2.198 4210 G HA2 -0.272 3.688 3.960 0.000 0.000 0.260 4210 G HA3 -0.272 3.688 3.960 0.000 0.000 0.260 4210 G C -0.166 174.778 174.900 0.072 0.000 1.025 4210 G CA 0.263 45.399 45.100 0.061 0.000 0.769 4210 G HN 0.240 nan 8.290 nan 0.000 0.507 4211 L N -0.591 120.680 121.223 0.080 0.000 2.334 4211 L HA 0.639 4.979 4.340 0.000 0.000 0.273 4211 L C 0.944 177.896 176.870 0.137 0.000 1.013 4211 L CA -1.135 53.787 54.840 0.136 0.000 0.816 4211 L CB 1.437 43.608 42.059 0.187 0.000 1.278 4211 L HN 0.065 nan 8.230 nan 0.000 0.431 4212 R N 1.861 122.455 120.500 0.156 0.000 2.297 4212 R HA 0.743 5.083 4.340 0.000 0.000 0.308 4212 R C -0.712 175.691 176.300 0.172 0.000 1.029 4212 R CA -0.472 55.704 56.100 0.127 0.000 0.929 4212 R CB 1.531 31.879 30.300 0.080 0.000 1.046 4212 R HN 0.695 nan 8.270 nan 0.000 0.461 4213 A N 1.583 124.478 122.820 0.124 0.000 2.449 4213 A HA 0.793 5.113 4.320 0.000 0.000 0.302 4213 A C -0.658 176.968 177.584 0.070 0.000 1.048 4213 A CA -0.661 51.449 52.037 0.121 0.000 0.708 4213 A CB 2.146 21.194 19.000 0.079 0.000 1.274 4213 A HN 0.763 nan 8.150 nan 0.000 0.410 4214 G N -0.161 108.676 108.800 0.063 0.000 2.574 4214 G HA2 0.676 4.636 3.960 0.000 0.000 0.299 4214 G HA3 0.676 4.636 3.960 0.000 0.000 0.299 4214 G C -1.210 173.707 174.900 0.029 0.000 1.298 4214 G CA -0.578 44.540 45.100 0.030 0.000 0.952 4214 G HN 1.077 nan 8.290 nan 0.000 0.477 4215 M N 1.825 121.433 119.600 0.014 0.000 2.224 4215 M HA 0.677 5.157 4.480 0.000 0.000 0.281 4215 M C -1.813 174.490 176.300 0.006 0.000 1.025 4215 M CA -0.804 54.504 55.300 0.012 0.000 0.954 4215 M CB 1.810 34.415 32.600 0.008 0.000 1.639 4215 M HN 0.681 nan 8.290 nan 0.000 0.461 4216 V N 4.138 124.058 119.914 0.009 0.000 2.876 4216 V HA 1.059 5.180 4.120 0.000 0.000 0.312 4216 V C -1.589 174.513 176.094 0.013 0.000 1.085 4216 V CA 0.154 62.459 62.300 0.008 0.000 0.945 4216 V CB 2.007 33.832 31.823 0.003 0.000 1.017 4216 V HN 1.207 nan 8.190 nan 0.000 0.428 4217 A N 3.471 126.301 122.820 0.017 0.000 2.594 4217 A HA 0.901 5.221 4.320 0.000 0.000 0.295 4217 A C -0.341 177.259 177.584 0.026 0.000 1.071 4217 A CA -0.146 51.903 52.037 0.020 0.000 0.685 4217 A CB 1.807 20.817 19.000 0.017 0.000 1.285 4217 A HN 1.615 nan 8.150 nan 0.000 0.405 4218 G N -0.033 108.781 108.800 0.025 0.000 2.356 4218 G HA2 0.533 4.493 3.960 0.000 0.000 0.322 4218 G HA3 0.533 4.493 3.960 0.000 0.000 0.322 4218 G C -0.513 174.398 174.900 0.019 0.000 1.125 4218 G CA -0.397 44.719 45.100 0.027 0.000 0.885 4218 G HN 0.984 nan 8.290 nan 0.000 0.467 4219 V N 3.875 123.800 119.914 0.019 0.000 2.415 4219 V HA 0.059 4.179 4.120 0.000 0.000 0.267 4219 V C 1.428 177.525 176.094 0.005 0.000 1.042 4219 V CA 0.121 62.426 62.300 0.009 0.000 1.000 4219 V CB 0.377 32.202 31.823 0.004 0.000 1.015 4219 V HN 0.769 nan 8.190 nan 0.000 0.478 4220 I N 3.344 123.920 120.570 0.010 0.000 3.860 4220 I HA 0.492 4.662 4.170 0.000 0.000 0.319 4220 I C 0.326 176.451 176.117 0.014 0.000 1.279 4220 I CA 0.413 61.719 61.300 0.011 0.000 1.220 4220 I CB 0.860 38.871 38.000 0.019 0.000 1.027 4220 I HN 0.425 nan 8.210 nan 0.000 0.428 4221 V N 1.162 121.083 119.914 0.012 0.000 3.098 4221 V HA 0.399 4.520 4.120 0.000 0.000 0.294 4221 V C -1.892 174.202 176.094 0.001 0.000 1.351 4221 V CA -0.657 61.649 62.300 0.011 0.000 0.999 4221 V CB 2.255 34.091 31.823 0.022 0.000 1.104 4221 V HN 0.365 nan 8.190 nan 0.000 0.438 4222 N N 4.851 123.550 118.700 -0.001 0.000 2.446 4222 N HA 0.409 5.150 4.740 0.000 0.000 0.265 4222 N C 0.697 176.210 175.510 0.006 0.000 0.975 4222 N CA -0.585 52.459 53.050 -0.009 0.000 0.928 4222 N CB 1.813 40.288 38.487 -0.022 0.000 1.160 4222 N HN 0.633 nan 8.380 nan 0.000 0.495 4223 R N 0.899 121.409 120.500 0.017 0.000 2.148 4223 R HA -0.059 4.281 4.340 0.000 0.000 0.227 4223 R C 1.477 177.801 176.300 0.039 0.000 1.103 4223 R CA 1.264 57.386 56.100 0.038 0.000 0.983 4223 R CB -0.849 29.498 30.300 0.077 0.000 0.874 4223 R HN 0.706 nan 8.270 nan 0.000 0.451 4224 T N -2.364 112.206 114.554 0.026 0.000 3.155 4224 T HA -0.077 4.273 4.350 0.000 0.000 0.264 4224 T C 1.455 176.169 174.700 0.024 0.000 1.160 4224 T CA 1.051 63.166 62.100 0.027 0.000 1.075 4224 T CB 0.136 69.015 68.868 0.018 0.000 0.921 4224 T HN 0.251 nan 8.240 nan 0.000 0.533 4225 Q N -0.150 119.663 119.800 0.022 0.000 2.527 4225 Q HA 0.273 4.613 4.340 0.000 0.000 0.252 4225 Q C 0.010 176.025 176.000 0.025 0.000 0.827 4225 Q CA 0.056 55.871 55.803 0.021 0.000 0.979 4225 Q CB 0.880 29.627 28.738 0.015 0.000 1.248 4225 Q HN 0.584 nan 8.270 nan 0.000 0.578 4226 Q N 0.844 120.659 119.800 0.025 0.000 2.274 4226 Q HA 0.450 4.790 4.340 0.000 0.000 0.268 4226 Q C -1.194 174.823 176.000 0.028 0.000 1.015 4226 Q CA -0.470 55.351 55.803 0.030 0.000 0.775 4226 Q CB 2.519 31.274 28.738 0.029 0.000 1.256 4226 Q HN 0.135 nan 8.270 nan 0.000 0.442 4240 H N 1.065 120.126 119.070 -0.016 0.000 2.289 4240 H HA -0.073 4.483 4.556 0.000 0.000 0.296 4240 H C 2.441 177.759 175.328 -0.017 0.000 1.091 4240 H CA 1.471 57.510 56.048 -0.016 0.000 1.274 4240 H CB -0.014 29.740 29.762 -0.014 0.000 1.364 4240 H HN 0.518 nan 8.280 nan 0.000 0.490 4241 A N 0.558 123.452 122.820 0.122 0.000 1.908 4241 A HA -0.150 4.170 4.320 0.000 0.000 0.218 4241 A C 2.674 180.273 177.584 0.025 0.000 1.181 4241 A CA 1.674 53.743 52.037 0.053 0.000 0.627 4241 A CB -0.786 18.239 19.000 0.042 0.000 0.818 4241 A HN 0.217 nan 8.150 nan 0.000 0.445 4242 V N 0.039 119.967 119.914 0.024 0.000 2.343 4242 V HA -0.272 3.848 4.120 0.000 0.000 0.247 4242 V C 2.394 178.486 176.094 -0.004 0.000 1.051 4242 V CA 2.330 64.632 62.300 0.003 0.000 1.036 4242 V CB -0.731 31.089 31.823 -0.005 0.000 0.654 4242 V HN 0.537 nan 8.190 nan 0.000 0.451 4243 K N -0.175 120.227 120.400 0.002 0.000 2.097 4243 K HA -0.059 4.261 4.320 0.000 0.000 0.206 4243 K C 2.055 178.637 176.600 -0.030 0.000 1.049 4243 K CA 1.445 57.723 56.287 -0.016 0.000 0.933 4243 K CB -0.272 32.217 32.500 -0.019 0.000 0.717 4243 K HN 0.401 nan 8.250 nan 0.000 0.442 4244 I N 0.250 120.802 120.570 -0.030 0.000 2.252 4244 I HA -0.243 3.927 4.170 0.000 0.000 0.245 4244 I C 2.303 178.403 176.117 -0.028 0.000 1.102 4244 I CA 0.800 62.077 61.300 -0.038 0.000 1.385 4244 I CB -0.164 37.814 38.000 -0.037 0.000 1.064 4244 I HN -0.023 nan 8.210 nan 0.000 0.414 4245 V N 0.346 120.250 119.914 -0.017 0.000 2.427 4245 V HA -0.189 3.931 4.120 0.000 0.000 0.248 4245 V C 2.336 178.419 176.094 -0.017 0.000 1.051 4245 V CA 1.554 63.846 62.300 -0.014 0.000 1.048 4245 V CB 0.193 32.014 31.823 -0.004 0.000 0.666 4245 V HN 0.205 nan 8.190 nan 0.000 0.456 4246 V N 0.026 119.928 119.914 -0.019 0.000 2.358 4246 V HA -0.183 3.937 4.120 0.000 0.000 0.246 4246 V C 2.509 178.589 176.094 -0.024 0.000 1.047 4246 V CA 2.184 64.472 62.300 -0.020 0.000 1.035 4246 V CB -0.636 31.174 31.823 -0.021 0.000 0.658 4246 V HN 0.659 nan 8.190 nan 0.000 0.452 4247 E N 1.017 121.200 120.200 -0.028 0.000 2.110 4247 E HA -0.164 4.186 4.350 0.000 0.000 0.193 4247 E C 2.096 178.676 176.600 -0.033 0.000 0.988 4247 E CA 1.669 58.050 56.400 -0.032 0.000 0.804 4247 E CB -0.486 29.191 29.700 -0.039 0.000 0.745 4247 E HN 0.491 nan 8.360 nan 0.000 0.458 4248 A N 0.889 123.689 122.820 -0.034 0.000 1.902 4248 A HA -0.060 4.261 4.320 0.000 0.000 0.217 4248 A C 2.475 180.039 177.584 -0.032 0.000 1.181 4248 A CA 2.148 54.163 52.037 -0.036 0.000 0.623 4248 A CB -1.101 17.878 19.000 -0.036 0.000 0.818 4248 A HN 0.399 nan 8.150 nan 0.000 0.443 4249 A N -0.110 122.694 122.820 -0.028 0.000 1.940 4249 A HA -0.205 4.115 4.320 0.000 0.000 0.219 4249 A C 2.221 179.789 177.584 -0.027 0.000 1.176 4249 A CA 1.616 53.636 52.037 -0.028 0.000 0.631 4249 A CB -0.509 18.477 19.000 -0.025 0.000 0.814 4249 A HN 0.579 nan 8.150 nan 0.000 0.446 4250 R N -0.687 119.798 120.500 -0.025 0.000 2.091 4250 R HA -0.135 4.205 4.340 0.000 0.000 0.238 4250 R C 2.241 178.527 176.300 -0.023 0.000 1.136 4250 R CA 1.737 57.824 56.100 -0.022 0.000 0.959 4250 R CB -0.319 29.968 30.300 -0.021 0.000 0.856 4250 R HN 0.495 nan 8.270 nan 0.000 0.437 4251 R N 0.305 120.789 120.500 -0.026 0.000 2.280 4251 R HA -0.002 4.338 4.340 0.000 0.000 0.207 4251 R C 1.452 177.738 176.300 -0.025 0.000 1.043 4251 R CA 0.687 56.771 56.100 -0.027 0.000 1.006 4251 R CB 0.072 30.352 30.300 -0.034 0.000 0.885 4251 R HN 0.223 nan 8.270 nan 0.000 0.467 4252 L N 0.105 121.312 121.223 -0.026 0.000 2.766 4252 L HA 0.229 4.569 4.340 0.000 0.000 0.242 4252 L C 0.328 177.183 176.870 -0.025 0.000 1.136 4252 L CA -0.260 54.565 54.840 -0.025 0.000 0.933 4252 L CB 0.311 42.352 42.059 -0.029 0.000 1.241 4252 L HN 0.027 nan 8.230 nan 0.000 0.522 4253 L N 0.000 121.209 121.223 -0.024 0.000 2.949 4253 L HA 0.000 4.340 4.340 0.000 0.000 0.249 4253 L CA 0.000 54.825 54.840 -0.024 0.000 0.813 4253 L CB 0.000 42.046 42.059 -0.022 0.000 0.961 4253 L HN 0.000 nan 8.230 nan 0.000 0.502