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 3c74_1_D 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 RTQQEIPNAE TMKQTESHAV 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 56.280 56.287 -0.012 0.000 0.838 4003 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 4004 S N 1.329 117.018 115.700 -0.017 0.000 2.543 4004 S HA 0.321 4.796 4.470 0.009 0.000 0.271 4004 S C -0.791 173.805 174.600 -0.005 0.000 1.148 4004 S CA -0.555 57.636 58.200 -0.016 0.000 0.914 4004 S CB 1.282 64.451 63.200 -0.051 0.000 1.096 4004 S HN 0.559 nan 8.310 nan 0.000 0.471 4005 D N 1.441 121.845 120.400 0.007 0.000 2.354 4005 D HA 0.163 4.809 4.640 0.009 0.000 0.209 4005 D C 0.742 177.062 176.300 0.032 0.000 1.015 4005 D CA 0.912 54.923 54.000 0.018 0.000 0.867 4005 D CB 0.602 41.414 40.800 0.019 0.000 0.933 4005 D HN 0.469 nan 8.370 nan 0.000 0.520 4006 V N -2.633 117.300 119.914 0.031 0.000 3.074 4006 V HA 0.403 4.528 4.120 0.009 0.000 0.314 4006 V C 0.797 176.924 176.094 0.055 0.000 1.117 4006 V CA -1.031 61.306 62.300 0.062 0.000 1.014 4006 V CB 1.687 33.548 31.823 0.063 0.000 1.057 4006 V HN -0.143 nan 8.190 nan 0.000 0.438 4007 F N 0.820 120.734 119.950 -0.060 0.000 2.163 4007 F HA 0.064 4.597 4.527 0.010 0.000 0.297 4007 F C 1.943 177.570 175.800 -0.287 0.000 1.094 4007 F CA 2.426 60.314 58.000 -0.188 0.000 1.290 4007 F CB -0.005 38.845 39.000 -0.250 0.000 1.017 4007 F HN 0.822 nan 8.300 nan 0.000 0.483 4008 H N -1.157 117.889 119.070 -0.039 0.000 2.460 4008 H HA 0.216 4.777 4.556 0.010 0.000 0.297 4008 H C 2.073 177.358 175.328 -0.071 0.000 1.023 4008 H CA 1.137 57.127 56.048 -0.096 0.000 1.321 4008 H CB -0.196 29.543 29.762 -0.039 0.000 1.455 4008 H HN 0.122 nan 8.280 nan 0.000 0.539 4009 L N -0.409 120.840 121.223 0.043 0.000 2.217 4009 L HA 0.114 4.459 4.340 0.009 0.000 0.211 4009 L C 1.200 178.184 176.870 0.190 0.000 1.107 4009 L CA 0.760 55.648 54.840 0.080 0.000 0.783 4009 L CB -0.283 41.775 42.059 -0.002 0.000 0.919 4009 L HN 0.564 nan 8.230 nan 0.000 0.442 4010 G N 1.054 109.904 108.800 0.083 0.000 2.198 4010 G HA2 -0.258 3.707 3.960 0.009 0.000 0.257 4010 G HA3 -0.258 3.707 3.960 0.009 0.000 0.257 4010 G C -0.149 174.807 174.900 0.094 0.000 1.042 4010 G CA 0.023 45.180 45.100 0.095 0.000 0.791 4010 G HN 0.230 nan 8.290 nan 0.000 0.502 4011 L N -0.096 121.158 121.223 0.052 0.000 2.323 4011 L HA 0.873 5.218 4.340 0.009 0.000 0.265 4011 L C 0.836 177.718 176.870 0.020 0.000 1.012 4011 L CA -0.532 54.329 54.840 0.035 0.000 0.820 4011 L CB 2.298 44.379 42.059 0.036 0.000 1.334 4011 L HN 0.371 nan 8.230 nan 0.000 0.427 4012 T N -3.294 111.267 114.554 0.012 0.000 2.940 4012 T HA 0.383 4.739 4.350 0.009 0.000 0.288 4012 T C 0.561 175.266 174.700 0.007 0.000 1.045 4012 T CA -0.872 61.233 62.100 0.008 0.000 1.018 4012 T CB 1.843 70.713 68.868 0.003 0.000 1.151 4012 T HN 0.520 nan 8.240 nan 0.000 0.529 4013 K N 0.290 120.694 120.400 0.007 0.000 2.211 4013 K HA -0.075 4.251 4.320 0.009 0.000 0.203 4013 K C 2.230 178.830 176.600 -0.000 0.000 1.050 4013 K CA 0.944 57.234 56.287 0.005 0.000 0.945 4013 K CB -0.194 32.310 32.500 0.006 0.000 0.732 4013 K HN 0.626 nan 8.250 nan 0.000 0.451 4014 N N 1.439 120.138 118.700 -0.002 0.000 2.166 4014 N HA -0.187 4.558 4.740 0.009 0.000 0.186 4014 N C 0.962 176.467 175.510 -0.009 0.000 1.019 4014 N CA 1.201 54.248 53.050 -0.006 0.000 0.856 4014 N CB 0.070 38.553 38.487 -0.007 0.000 0.993 4014 N HN 0.112 nan 8.380 nan 0.000 0.426 4015 D N 0.843 121.237 120.400 -0.009 0.000 2.158 4015 D HA -0.140 4.506 4.640 0.009 0.000 0.197 4015 D C 1.877 178.170 176.300 -0.011 0.000 0.995 4015 D CA 0.681 54.673 54.000 -0.014 0.000 0.846 4015 D CB -0.150 40.644 40.800 -0.011 0.000 0.941 4015 D HN 0.274 nan 8.370 nan 0.000 0.456 4016 L N 0.469 121.688 121.223 -0.006 0.000 2.291 4016 L HA -0.036 4.310 4.340 0.009 0.000 0.214 4016 L C 0.846 177.711 176.870 -0.008 0.000 1.120 4016 L CA 0.710 55.546 54.840 -0.006 0.000 0.799 4016 L CB -0.354 41.700 42.059 -0.008 0.000 0.925 4016 L HN -0.014 nan 8.230 nan 0.000 0.446 4017 Q N -0.213 119.582 119.800 -0.008 0.000 2.457 4017 Q HA -0.262 4.084 4.340 0.009 0.000 0.283 4017 Q C 1.188 177.182 176.000 -0.009 0.000 1.234 4017 Q CA 0.957 56.755 55.803 -0.008 0.000 0.877 4017 Q CB -2.267 26.467 28.738 -0.007 0.000 1.250 4017 Q HN 0.672 nan 8.270 nan 0.000 0.481 4018 G N -1.921 106.873 108.800 -0.010 0.000 2.143 4018 G HA2 -0.233 3.732 3.960 0.009 0.000 0.249 4018 G HA3 -0.233 3.732 3.960 0.009 0.000 0.249 4018 G C 0.321 175.209 174.900 -0.019 0.000 0.981 4018 G CA 0.452 45.545 45.100 -0.012 0.000 0.665 4018 G HN 1.184 nan 8.290 nan 0.000 0.528 4019 A N -0.521 122.286 122.820 -0.023 0.000 2.498 4019 A HA 0.618 4.944 4.320 0.009 0.000 0.239 4019 A C 1.006 178.557 177.584 -0.055 0.000 1.068 4019 A CA 1.209 53.224 52.037 -0.036 0.000 0.766 4019 A CB 0.301 19.281 19.000 -0.033 0.000 1.003 4019 A HN 0.566 nan 8.150 nan 0.000 0.497 4020 Q N 0.656 120.413 119.800 -0.071 0.000 2.164 4020 Q HA 0.335 4.680 4.340 0.009 0.000 0.226 4020 Q C -0.570 175.333 176.000 -0.161 0.000 0.813 4020 Q CA -0.014 55.731 55.803 -0.097 0.000 0.978 4020 Q CB 0.760 29.460 28.738 -0.063 0.000 1.149 4020 Q HN 0.725 nan 8.270 nan 0.000 0.489 4021 L N 0.520 121.649 121.223 -0.157 0.000 2.381 4021 L HA 0.844 5.189 4.340 0.009 0.000 0.268 4021 L C -1.715 175.032 176.870 -0.205 0.000 0.997 4021 L CA -0.682 54.037 54.840 -0.201 0.000 0.818 4021 L CB 1.735 43.723 42.059 -0.119 0.000 1.310 4021 L HN -0.077 nan 8.230 nan 0.000 0.416 4022 A N 5.346 127.995 122.820 -0.285 0.000 2.371 4022 A HA 0.726 5.051 4.320 0.009 0.000 0.311 4022 A C -1.075 176.476 177.584 -0.054 0.000 1.068 4022 A CA -0.550 51.389 52.037 -0.163 0.000 0.744 4022 A CB 1.173 20.058 19.000 -0.193 0.000 1.239 4022 A HN 0.656 nan 8.150 nan 0.000 0.435 4023 I N 2.349 122.921 120.570 0.004 0.000 2.331 4023 I HA 0.374 4.550 4.170 0.009 0.000 0.292 4023 I C -0.215 175.946 176.117 0.074 0.000 0.998 4023 I CA -0.630 60.691 61.300 0.035 0.000 1.267 4023 I CB 1.798 39.806 38.000 0.014 0.000 1.386 4023 I HN 0.443 nan 8.210 nan 0.000 0.476 4024 V N 5.539 125.512 119.914 0.100 0.000 2.266 4024 V HA 0.479 4.605 4.120 0.009 0.000 0.266 4024 V C -2.486 173.657 176.094 0.082 0.000 1.036 4024 V CA -1.743 60.629 62.300 0.120 0.000 0.828 4024 V CB 0.095 32.026 31.823 0.181 0.000 1.081 4024 V HN 0.466 nan 8.190 nan 0.000 0.449 4025 P HA 0.348 nan 4.420 nan 0.000 0.279 4025 P C 0.947 178.272 177.300 0.042 0.000 1.282 4025 P CA 0.289 63.411 63.100 0.038 0.000 0.788 4025 P CB 1.780 33.490 31.700 0.016 0.000 1.139 4026 G N -0.701 108.113 108.800 0.022 0.000 2.417 4026 G HA2 -0.061 3.905 3.960 0.009 0.000 0.212 4026 G HA3 -0.061 3.905 3.960 0.009 0.000 0.212 4026 G C 0.218 175.115 174.900 -0.005 0.000 1.187 4026 G CA 0.436 45.543 45.100 0.012 0.000 0.804 4026 G HN 0.520 nan 8.290 nan 0.000 0.534 4027 D N 0.633 121.025 120.400 -0.014 0.000 2.343 4027 D HA 0.264 4.910 4.640 0.009 0.000 0.255 4027 D C -1.221 175.069 176.300 -0.018 0.000 1.187 4027 D CA -2.284 51.700 54.000 -0.027 0.000 0.875 4027 D CB 1.752 42.533 40.800 -0.032 0.000 1.136 4027 D HN -0.077 nan 8.370 nan 0.000 0.469 4028 P HA -0.173 nan 4.420 nan 0.000 0.216 4028 P C 0.571 177.870 177.300 -0.002 0.000 1.154 4028 P CA 1.372 64.472 63.100 0.001 0.000 0.865 4028 P CB 0.245 31.937 31.700 -0.014 0.000 0.789 4029 E N -1.615 118.572 120.200 -0.022 0.000 2.358 4029 E HA -0.097 4.259 4.350 0.009 0.000 0.195 4029 E C 2.037 178.596 176.600 -0.068 0.000 1.010 4029 E CA 0.261 56.639 56.400 -0.036 0.000 0.856 4029 E CB -0.219 29.462 29.700 -0.032 0.000 0.795 4029 E HN 0.009 nan 8.360 nan 0.000 0.504 4030 R N 0.229 120.692 120.500 -0.062 0.000 2.193 4030 R HA -0.034 4.312 4.340 0.009 0.000 0.213 4030 R C 1.717 177.945 176.300 -0.121 0.000 1.055 4030 R CA 0.509 56.562 56.100 -0.077 0.000 0.995 4030 R CB -0.158 30.114 30.300 -0.048 0.000 0.893 4030 R HN 0.006 nan 8.270 nan 0.000 0.459 4031 V N 0.701 120.541 119.914 -0.122 0.000 2.255 4031 V HA -0.277 3.848 4.120 0.009 0.000 0.247 4031 V C 2.216 178.049 176.094 -0.436 0.000 1.051 4031 V CA 2.346 64.542 62.300 -0.173 0.000 1.018 4031 V CB -0.570 31.224 31.823 -0.049 0.000 0.641 4031 V HN 0.492 nan 8.190 nan 0.000 0.445 4032 E N 0.126 119.944 120.200 -0.637 0.000 2.118 4032 E HA -0.261 4.095 4.350 0.009 0.000 0.195 4032 E C 2.230 178.474 176.600 -0.593 0.000 0.992 4032 E CA 1.405 57.189 56.400 -1.026 0.000 0.804 4032 E CB -0.021 29.217 29.700 -0.769 0.000 0.741 4032 E HN 0.618 nan 8.360 nan 0.000 0.458 4033 K N 0.033 120.229 120.400 -0.340 0.000 2.097 4033 K HA -0.083 4.242 4.320 0.009 0.000 0.205 4033 K C 2.221 178.713 176.600 -0.180 0.000 1.050 4033 K CA 1.186 57.345 56.287 -0.214 0.000 0.938 4033 K CB -0.067 32.350 32.500 -0.139 0.000 0.718 4033 K HN 0.243 nan 8.250 nan 0.000 0.442 4034 I N 1.256 121.721 120.570 -0.175 0.000 2.353 4034 I HA -0.194 3.982 4.170 0.009 0.000 0.248 4034 I C 2.416 178.456 176.117 -0.127 0.000 1.119 4034 I CA 0.818 62.044 61.300 -0.122 0.000 1.417 4034 I CB -0.291 37.657 38.000 -0.087 0.000 1.078 4034 I HN 0.097 nan 8.210 nan 0.000 0.421 4035 A N 0.648 123.347 122.820 -0.202 0.000 2.121 4035 A HA 0.031 4.356 4.320 0.009 0.000 0.218 4035 A C 2.406 179.913 177.584 -0.127 0.000 1.154 4035 A CA 1.333 53.279 52.037 -0.152 0.000 0.679 4035 A CB -0.538 18.335 19.000 -0.211 0.000 0.795 4035 A HN 0.409 nan 8.150 nan 0.000 0.458 4036 A N -0.542 122.172 122.820 -0.175 0.000 2.168 4036 A HA 0.200 4.525 4.320 0.009 0.000 0.215 4036 A C 1.729 179.275 177.584 -0.064 0.000 1.152 4036 A CA 0.714 52.683 52.037 -0.114 0.000 0.716 4036 A CB -0.369 18.552 19.000 -0.133 0.000 0.794 4036 A HN 0.459 nan 8.150 nan 0.000 0.465 4037 L N -1.240 119.946 121.223 -0.062 0.000 2.591 4037 L HA 0.224 4.570 4.340 0.009 0.000 0.228 4037 L C 0.705 177.559 176.870 -0.027 0.000 1.133 4037 L CA 0.066 54.880 54.840 -0.042 0.000 0.880 4037 L CB -0.289 41.743 42.059 -0.046 0.000 1.033 4037 L HN 0.417 nan 8.230 nan 0.000 0.450 4038 M N -1.493 118.096 119.600 -0.018 0.000 2.819 4038 M HA 0.333 4.818 4.480 0.009 0.000 0.300 4038 M C -0.904 175.403 176.300 0.013 0.000 1.237 4038 M CA -0.826 54.472 55.300 -0.002 0.000 0.813 4038 M CB 1.845 34.448 32.600 0.004 0.000 1.755 4038 M HN -0.196 nan 8.290 nan 0.000 0.484 4039 D N 1.621 122.032 120.400 0.018 0.000 2.264 4039 D HA 0.183 4.828 4.640 0.009 0.000 0.250 4039 D C -0.558 175.767 176.300 0.041 0.000 1.113 4039 D CA 0.163 54.177 54.000 0.024 0.000 0.871 4039 D CB 0.820 41.629 40.800 0.015 0.000 1.167 4039 D HN 0.433 nan 8.370 nan 0.000 0.447 4040 K N 0.597 121.025 120.400 0.048 0.000 3.419 4040 K HA -0.130 4.196 4.320 0.009 0.000 0.272 4040 K C -2.360 174.299 176.600 0.098 0.000 0.973 4040 K CA 0.060 56.383 56.287 0.061 0.000 0.749 4040 K CB -1.071 31.452 32.500 0.038 0.000 1.403 4040 K HN 0.381 nan 8.250 nan 0.000 0.456 4041 P HA 0.157 nan 4.420 nan 0.000 0.276 4041 P C -0.542 176.950 177.300 0.320 0.000 1.230 4041 P CA -0.270 63.013 63.100 0.305 0.000 0.776 4041 P CB 1.606 33.524 31.700 0.365 0.000 0.888 4042 V N 3.162 123.167 119.914 0.152 0.000 2.709 4042 V HA 0.315 4.441 4.120 0.009 0.000 0.308 4042 V C -0.185 175.409 176.094 -0.834 0.000 1.062 4042 V CA -1.157 60.982 62.300 -0.268 0.000 0.901 4042 V CB 2.068 33.794 31.823 -0.163 0.000 1.003 4042 V HN 0.494 nan 8.190 nan 0.000 0.425 4043 K N 4.849 124.318 120.400 -1.551 0.000 2.368 4043 K HA 0.302 4.628 4.320 0.009 0.000 0.282 4043 K C 0.243 176.415 176.600 -0.712 0.000 1.035 4043 K CA -0.177 55.095 56.287 -1.692 0.000 0.973 4043 K CB 0.923 32.656 32.500 -1.280 0.000 0.957 4043 K HN 0.777 nan 8.250 nan 0.000 0.474 4044 L N 2.377 123.303 121.223 -0.495 0.000 2.347 4044 L HA 0.278 4.624 4.340 0.009 0.000 0.196 4044 L C 0.629 177.396 176.870 -0.171 0.000 1.072 4044 L CA 0.222 54.922 54.840 -0.234 0.000 0.817 4044 L CB 0.213 42.202 42.059 -0.117 0.000 1.029 4044 L HN 0.723 nan 8.230 nan 0.000 0.478 4045 A N -1.129 121.602 122.820 -0.148 0.000 2.599 4045 A HA 0.633 4.959 4.320 0.009 0.000 0.290 4045 A C -1.169 176.318 177.584 -0.161 0.000 1.101 4045 A CA -0.256 51.688 52.037 -0.154 0.000 0.674 4045 A CB 1.784 20.752 19.000 -0.053 0.000 1.277 4045 A HN -0.110 nan 8.150 nan 0.000 0.419 4046 S N 0.036 115.519 115.700 -0.363 0.000 2.536 4046 S HA 0.609 5.085 4.470 0.009 0.000 0.246 4046 S C -1.746 172.589 174.600 -0.441 0.000 1.077 4046 S CA -0.292 57.764 58.200 -0.241 0.000 1.091 4046 S CB 0.032 63.162 63.200 -0.117 0.000 1.148 4046 S HN 0.808 nan 8.310 nan 0.000 0.447 4047 H N 2.829 121.971 119.070 0.120 0.000 2.782 4047 H HA 0.658 5.219 4.556 0.009 0.000 0.347 4047 H C 0.451 175.865 175.328 0.143 0.000 1.038 4047 H CA -0.827 55.291 56.048 0.117 0.000 1.255 4047 H CB 1.313 31.146 29.762 0.117 0.000 1.623 4047 H HN 0.705 nan 8.280 nan 0.000 0.525 4048 R N 0.743 121.344 120.500 0.170 0.000 3.835 4048 R HA -0.227 4.118 4.340 0.009 0.000 0.455 4048 R C 0.869 177.092 176.300 -0.127 0.000 0.241 4048 R CA 1.640 57.754 56.100 0.022 0.000 1.439 4048 R CB -0.746 29.583 30.300 0.049 0.000 0.987 4048 R HN 0.840 nan 8.270 nan 0.000 0.570 4049 E N 2.076 122.024 120.200 -0.421 0.000 2.445 4049 E HA 0.027 4.383 4.350 0.009 0.000 0.189 4049 E C -0.308 176.021 176.600 -0.451 0.000 1.069 4049 E CA 0.570 56.698 56.400 -0.454 0.000 0.871 4049 E CB 0.135 29.541 29.700 -0.491 0.000 0.991 4049 E HN 0.309 nan 8.360 nan 0.000 0.481 4050 F N 1.662 121.653 119.950 0.068 0.000 2.293 4050 F HA 0.323 4.855 4.527 0.008 0.000 0.370 4050 F C 0.157 175.999 175.800 0.070 0.000 1.090 4050 F CA -0.670 57.376 58.000 0.077 0.000 1.133 4050 F CB 1.418 40.480 39.000 0.104 0.000 1.360 4050 F HN -0.324 nan 8.300 nan 0.000 0.489 4051 T N 1.974 116.654 114.554 0.211 0.000 2.795 4051 T HA 0.590 4.945 4.350 0.009 0.000 0.282 4051 T C -0.209 174.634 174.700 0.238 0.000 0.980 4051 T CA -0.767 61.444 62.100 0.185 0.000 1.012 4051 T CB 1.190 70.159 68.868 0.169 0.000 0.936 4051 T HN 0.510 nan 8.240 nan 0.000 0.457 4052 S N 1.809 117.646 115.700 0.228 0.000 2.536 4052 S HA 0.778 5.254 4.470 0.009 0.000 0.287 4052 S C -1.702 173.046 174.600 0.246 0.000 1.101 4052 S CA -1.041 57.299 58.200 0.232 0.000 0.950 4052 S CB 1.277 64.560 63.200 0.138 0.000 1.056 4052 S HN 0.680 nan 8.310 nan 0.000 0.481 4053 W N 1.006 122.315 121.300 0.015 0.000 2.950 4053 W HA 0.668 5.333 4.660 0.009 0.000 0.340 4053 W C 0.073 176.593 176.519 0.001 0.000 1.139 4053 W CA -0.751 56.597 57.345 0.005 0.000 1.188 4053 W CB 1.955 31.417 29.460 0.002 0.000 1.426 4053 W HN 0.756 nan 8.180 nan 0.000 0.531 4054 R N 1.665 122.274 120.500 0.182 0.000 2.637 4054 R HA 0.904 5.250 4.340 0.009 0.000 0.291 4054 R C -0.930 175.458 176.300 0.147 0.000 0.963 4054 R CA -0.498 55.672 56.100 0.116 0.000 0.901 4054 R CB 1.549 31.871 30.300 0.037 0.000 1.160 4054 R HN 0.613 nan 8.270 nan 0.000 0.457 4055 A N 2.763 125.645 122.820 0.103 0.000 2.609 4055 A HA 0.416 4.741 4.320 0.009 0.000 0.291 4055 A C -1.515 176.096 177.584 0.045 0.000 1.096 4055 A CA -0.817 51.272 52.037 0.087 0.000 0.684 4055 A CB 1.640 20.698 19.000 0.096 0.000 1.282 4055 A HN 0.753 nan 8.150 nan 0.000 0.412 4056 E N -0.350 119.871 120.200 0.034 0.000 2.231 4056 E HA 0.531 4.887 4.350 0.009 0.000 0.277 4056 E C -1.612 174.994 176.600 0.010 0.000 0.999 4056 E CA -0.601 55.809 56.400 0.017 0.000 0.827 4056 E CB 2.048 31.757 29.700 0.014 0.000 1.101 4056 E HN 0.375 nan 8.360 nan 0.000 0.393 4057 L N 3.422 124.645 121.223 0.001 0.000 2.446 4057 L HA 0.251 4.597 4.340 0.009 0.000 0.268 4057 L C -1.158 175.708 176.870 -0.007 0.000 0.975 4057 L CA -0.191 54.646 54.840 -0.005 0.000 0.848 4057 L CB 1.143 43.196 42.059 -0.010 0.000 1.225 4057 L HN 0.461 nan 8.230 nan 0.000 0.410 4058 D N 4.336 124.731 120.400 -0.007 0.000 2.751 4058 D HA -0.205 4.440 4.640 0.009 0.000 0.233 4058 D C 1.156 177.452 176.300 -0.005 0.000 1.149 4058 D CA 1.647 55.643 54.000 -0.007 0.000 0.682 4058 D CB -1.061 39.733 40.800 -0.010 0.000 1.068 4058 D HN 1.228 nan 8.370 nan 0.000 0.429 4059 G N -0.975 107.823 108.800 -0.003 0.000 2.179 4059 G HA2 -0.371 3.594 3.960 0.009 0.000 0.260 4059 G HA3 -0.371 3.594 3.960 0.009 0.000 0.260 4059 G C 0.317 175.215 174.900 -0.003 0.000 0.977 4059 G CA 0.796 45.894 45.100 -0.002 0.000 0.641 4059 G HN 0.590 nan 8.290 nan 0.000 0.533 4060 K N 0.971 121.368 120.400 -0.005 0.000 2.182 4060 K HA 0.790 5.116 4.320 0.009 0.000 0.262 4060 K C 0.492 177.089 176.600 -0.006 0.000 0.957 4060 K CA 0.055 56.338 56.287 -0.008 0.000 0.842 4060 K CB 1.213 33.706 32.500 -0.012 0.000 1.099 4060 K HN 0.877 nan 8.250 nan 0.000 0.438 4061 A N 3.170 125.985 122.820 -0.007 0.000 2.488 4061 A HA 0.423 4.748 4.320 0.009 0.000 0.249 4061 A C -0.673 176.905 177.584 -0.011 0.000 1.083 4061 A CA -0.231 51.804 52.037 -0.004 0.000 0.768 4061 A CB 0.077 19.074 19.000 -0.006 0.000 1.017 4061 A HN 0.456 nan 8.150 nan 0.000 0.496 4062 V N 4.321 124.234 119.914 -0.001 0.000 2.789 4062 V HA 0.379 4.504 4.120 0.009 0.000 0.311 4062 V C -0.454 175.647 176.094 0.012 0.000 1.073 4062 V CA -0.687 61.608 62.300 -0.008 0.000 0.921 4062 V CB 1.911 33.730 31.823 -0.007 0.000 1.009 4062 V HN 0.755 nan 8.190 nan 0.000 0.426 4063 I N 3.916 124.485 120.570 -0.001 0.000 2.437 4063 I HA 0.522 4.698 4.170 0.009 0.000 0.298 4063 I C -0.315 175.830 176.117 0.047 0.000 0.984 4063 I CA -0.537 60.781 61.300 0.030 0.000 1.214 4063 I CB 1.894 39.899 38.000 0.010 0.000 1.365 4063 I HN 0.260 nan 8.210 nan 0.000 0.469 4064 V N 5.252 125.225 119.914 0.099 0.000 2.444 4064 V HA 0.415 4.541 4.120 0.009 0.000 0.294 4064 V C -0.457 175.721 176.094 0.141 0.000 1.022 4064 V CA -0.489 61.869 62.300 0.097 0.000 0.850 4064 V CB 2.036 33.900 31.823 0.070 0.000 0.992 4064 V HN 0.901 nan 8.190 nan 0.000 0.426 4065 C N 5.132 124.510 119.300 0.130 0.000 2.551 4065 C HA 0.706 5.172 4.460 0.009 0.000 0.332 4065 C C 0.562 175.653 174.990 0.170 0.000 1.139 4065 C CA -0.340 58.777 59.018 0.165 0.000 1.328 4065 C CB 1.063 28.898 27.740 0.159 0.000 1.903 4065 C HN 1.065 nan 8.230 nan 0.000 0.459 4066 S N 3.414 119.224 115.700 0.183 0.000 2.585 4066 S HA 0.392 4.868 4.470 0.009 0.000 0.273 4066 S C 0.941 175.697 174.600 0.261 0.000 1.339 4066 S CA 0.482 58.779 58.200 0.161 0.000 1.028 4066 S CB 1.341 64.599 63.200 0.097 0.000 0.906 4066 S HN 1.073 nan 8.310 nan 0.000 0.528 4067 T N -1.516 113.147 114.554 0.182 0.000 3.000 4067 T HA 0.536 4.892 4.350 0.009 0.000 0.248 4067 T C 1.190 175.950 174.700 0.099 0.000 1.034 4067 T CA 0.401 62.644 62.100 0.238 0.000 1.060 4067 T CB -0.891 68.060 68.868 0.138 0.000 0.983 4067 T HN 2.047 nan 8.240 nan 0.000 0.482 4068 G N 1.454 110.237 108.800 -0.028 0.000 2.795 4068 G HA2 -0.088 3.877 3.960 0.009 0.000 0.664 4068 G HA3 -0.088 3.877 3.960 0.009 0.000 0.664 4068 G C -0.635 174.241 174.900 -0.040 0.000 1.381 4068 G CA -0.573 44.466 45.100 -0.102 0.000 0.853 4068 G HN 0.654 nan 8.290 nan 0.000 0.545 4069 I N 2.142 122.681 120.570 -0.050 0.000 2.471 4069 I HA 0.504 4.680 4.170 0.009 0.000 0.286 4069 I C 1.135 177.245 176.117 -0.013 0.000 1.079 4069 I CA 1.319 62.603 61.300 -0.027 0.000 1.398 4069 I CB 0.520 38.497 38.000 -0.037 0.000 1.403 4069 I HN 1.945 nan 8.210 nan 0.000 0.530 4070 G N 3.901 112.702 108.800 0.002 0.000 2.587 4070 G HA2 -0.044 3.922 3.960 0.009 0.000 0.686 4070 G HA3 -0.044 3.922 3.960 0.009 0.000 0.686 4070 G C 0.478 175.385 174.900 0.011 0.000 1.236 4070 G CA -0.498 44.606 45.100 0.007 0.000 0.820 4070 G HN 0.882 nan 8.290 nan 0.000 0.645 4071 G N 0.455 109.260 108.800 0.007 0.000 2.440 4071 G HA2 0.053 4.019 3.960 0.009 0.000 0.218 4071 G HA3 0.053 4.019 3.960 0.009 0.000 0.218 4071 G C 0.160 175.064 174.900 0.007 0.000 1.154 4071 G CA 2.112 47.214 45.100 0.004 0.000 0.767 4071 G HN 0.688 nan 8.290 nan 0.000 0.552 4072 P HA -0.129 nan 4.420 nan 0.000 0.215 4072 P C 2.380 179.703 177.300 0.038 0.000 1.157 4072 P CA 2.359 65.457 63.100 -0.003 0.000 0.874 4072 P CB -0.225 31.468 31.700 -0.012 0.000 0.790 4073 S N -2.431 113.311 115.700 0.069 0.000 2.436 4073 S HA -0.062 4.414 4.470 0.009 0.000 0.228 4073 S C 1.870 176.605 174.600 0.224 0.000 1.014 4073 S CA 1.398 59.708 58.200 0.183 0.000 0.950 4073 S CB -1.771 61.492 63.200 0.105 0.000 0.784 4073 S HN 0.090 nan 8.310 nan 0.000 0.504 4074 T N 3.179 117.795 114.554 0.104 0.000 2.777 4074 T HA -0.098 4.257 4.350 0.009 0.000 0.266 4074 T C 2.354 177.043 174.700 -0.019 0.000 1.040 4074 T CA 1.753 63.884 62.100 0.052 0.000 1.141 4074 T CB -0.665 68.204 68.868 0.001 0.000 0.868 4074 T HN 0.772 nan 8.240 nan 0.000 0.444 4075 S N 1.475 117.166 115.700 -0.015 0.000 2.382 4075 S HA -0.049 4.427 4.470 0.009 0.000 0.228 4075 S C 2.082 176.671 174.600 -0.018 0.000 1.027 4075 S CA 0.810 59.000 58.200 -0.017 0.000 0.991 4075 S CB -0.803 62.475 63.200 0.129 0.000 0.823 4075 S HN 0.490 nan 8.310 nan 0.000 0.469 4076 I N 2.316 122.863 120.570 -0.039 0.000 2.142 4076 I HA -0.142 4.034 4.170 0.009 0.000 0.240 4076 I C 3.137 179.123 176.117 -0.219 0.000 1.078 4076 I CA 1.195 62.407 61.300 -0.146 0.000 1.343 4076 I CB -0.759 37.066 38.000 -0.292 0.000 1.046 4076 I HN 0.434 nan 8.210 nan 0.000 0.405 4077 A N 0.488 123.160 122.820 -0.248 0.000 1.865 4077 A HA -0.169 4.157 4.320 0.009 0.000 0.217 4077 A C 2.429 179.970 177.584 -0.071 0.000 1.191 4077 A CA 1.992 53.896 52.037 -0.222 0.000 0.623 4077 A CB -1.074 17.902 19.000 -0.039 0.000 0.826 4077 A HN 0.236 nan 8.150 nan 0.000 0.444 4078 V N 0.256 120.096 119.914 -0.123 0.000 2.295 4078 V HA -0.264 3.861 4.120 0.009 0.000 0.246 4078 V C 2.649 178.656 176.094 -0.145 0.000 1.049 4078 V CA 2.524 64.648 62.300 -0.294 0.000 1.024 4078 V CB -0.834 30.609 31.823 -0.634 0.000 0.648 4078 V HN 0.767 nan 8.190 nan 0.000 0.447 4079 E N 0.892 121.033 120.200 -0.097 0.000 2.058 4079 E HA -0.251 4.104 4.350 0.009 0.000 0.194 4079 E C 2.089 178.717 176.600 0.045 0.000 0.997 4079 E CA 2.029 58.428 56.400 -0.002 0.000 0.801 4079 E CB -0.319 29.409 29.700 0.046 0.000 0.746 4079 E HN 0.682 nan 8.360 nan 0.000 0.450 4080 E N -0.310 119.906 120.200 0.027 0.000 2.152 4080 E HA -0.078 4.278 4.350 0.009 0.000 0.192 4080 E C 2.243 178.884 176.600 0.069 0.000 0.983 4080 E CA 0.728 57.154 56.400 0.044 0.000 0.818 4080 E CB -0.067 29.642 29.700 0.016 0.000 0.758 4080 E HN 0.310 nan 8.360 nan 0.000 0.467 4081 L N 0.610 121.900 121.223 0.111 0.000 2.093 4081 L HA -0.142 4.204 4.340 0.009 0.000 0.208 4081 L C 2.565 179.541 176.870 0.178 0.000 1.085 4081 L CA 0.960 55.896 54.840 0.161 0.000 0.755 4081 L CB -0.365 41.862 42.059 0.281 0.000 0.904 4081 L HN 0.121 nan 8.230 nan 0.000 0.435 4082 A N -0.538 122.437 122.820 0.258 0.000 1.902 4082 A HA -0.254 4.072 4.320 0.009 0.000 0.217 4082 A C 2.213 179.864 177.584 0.112 0.000 1.181 4082 A CA 1.514 53.682 52.037 0.218 0.000 0.623 4082 A CB -0.464 18.664 19.000 0.213 0.000 0.818 4082 A HN 0.467 nan 8.150 nan 0.000 0.443 4083 Q N -0.575 119.280 119.800 0.091 0.000 2.096 4083 Q HA -0.120 4.225 4.340 0.009 0.000 0.204 4083 Q C 1.891 177.921 176.000 0.051 0.000 0.982 4083 Q CA 1.486 57.327 55.803 0.064 0.000 0.850 4083 Q CB -0.324 28.450 28.738 0.060 0.000 0.901 4083 Q HN 0.682 nan 8.270 nan 0.000 0.422 4084 L N -1.420 119.834 121.223 0.052 0.000 2.395 4084 L HA 0.014 4.359 4.340 0.009 0.000 0.218 4084 L C 1.275 178.158 176.870 0.022 0.000 1.130 4084 L CA 0.761 55.621 54.840 0.034 0.000 0.826 4084 L CB 0.134 42.212 42.059 0.032 0.000 0.941 4084 L HN 0.479 nan 8.230 nan 0.000 0.451 4085 G N -0.893 107.923 108.800 0.026 0.000 2.227 4085 G HA2 -0.141 3.825 3.960 0.009 0.000 0.168 4085 G HA3 -0.141 3.825 3.960 0.009 0.000 0.168 4085 G C 0.144 175.031 174.900 -0.021 0.000 1.006 4085 G CA -0.756 44.348 45.100 0.008 0.000 0.684 4085 G HN 0.014 nan 8.290 nan 0.000 0.489 4086 I N 1.152 121.698 120.570 -0.040 0.000 2.529 4086 I HA 0.387 4.563 4.170 0.009 0.000 0.284 4086 I C 1.229 177.261 176.117 -0.142 0.000 1.082 4086 I CA 0.038 61.227 61.300 -0.185 0.000 1.406 4086 I CB 1.137 38.907 38.000 -0.383 0.000 1.405 4086 I HN 0.069 nan 8.210 nan 0.000 0.548 4087 R N 2.786 123.171 120.500 -0.192 0.000 2.453 4087 R HA 0.195 4.540 4.340 0.009 0.000 0.233 4087 R C -0.193 176.081 176.300 -0.043 0.000 0.895 4087 R CA 0.243 56.322 56.100 -0.035 0.000 1.028 4087 R CB 0.529 30.824 30.300 -0.008 0.000 1.255 4087 R HN 0.534 nan 8.270 nan 0.000 0.571 4088 T N 1.381 115.781 114.554 -0.258 0.000 2.848 4088 T HA 0.606 4.961 4.350 0.009 0.000 0.285 4088 T C -0.980 173.492 174.700 -0.380 0.000 0.995 4088 T CA -0.299 61.709 62.100 -0.154 0.000 0.970 4088 T CB 1.312 70.125 68.868 -0.091 0.000 0.976 4088 T HN -0.175 nan 8.240 nan 0.000 0.441 4089 F N 2.403 122.349 119.950 -0.006 0.000 2.507 4089 F HA 0.612 5.146 4.527 0.012 0.000 0.325 4089 F C -0.323 175.472 175.800 -0.008 0.000 1.116 4089 F CA -1.141 56.855 58.000 -0.007 0.000 0.930 4089 F CB 1.468 40.459 39.000 -0.014 0.000 1.146 4089 F HN 0.217 nan 8.300 nan 0.000 0.447 4090 L N 3.919 125.224 121.223 0.137 0.000 2.342 4090 L HA 0.528 4.873 4.340 0.009 0.000 0.276 4090 L C -0.258 176.657 176.870 0.075 0.000 0.997 4090 L CA -0.698 54.189 54.840 0.079 0.000 0.838 4090 L CB 1.960 44.036 42.059 0.028 0.000 1.224 4090 L HN 0.590 nan 8.230 nan 0.000 0.416 4091 R N 3.142 123.681 120.500 0.065 0.000 2.254 4091 R HA 0.521 4.867 4.340 0.009 0.000 0.318 4091 R C -0.883 175.435 176.300 0.029 0.000 1.031 4091 R CA -0.565 55.565 56.100 0.049 0.000 0.905 4091 R CB 1.241 31.564 30.300 0.040 0.000 1.050 4091 R HN 0.541 nan 8.270 nan 0.000 0.456 4092 I N 3.840 124.425 120.570 0.025 0.000 2.377 4092 I HA 0.629 4.805 4.170 0.009 0.000 0.293 4092 I C -0.501 175.625 176.117 0.016 0.000 0.987 4092 I CA -0.017 61.291 61.300 0.015 0.000 1.185 4092 I CB 1.721 39.724 38.000 0.006 0.000 1.341 4092 I HN 0.740 nan 8.210 nan 0.000 0.455 4093 G N 4.107 112.917 108.800 0.016 0.000 2.866 4093 G HA2 0.700 4.665 3.960 0.009 0.000 0.289 4093 G HA3 0.700 4.665 3.960 0.009 0.000 0.289 4093 G C -1.143 173.768 174.900 0.019 0.000 1.396 4093 G CA -0.257 44.853 45.100 0.017 0.000 0.848 4093 G HN 0.688 nan 8.290 nan 0.000 0.515 4094 T N -2.905 111.662 114.554 0.022 0.000 2.932 4094 T HA 0.770 5.125 4.350 0.009 0.000 0.289 4094 T C -0.434 174.287 174.700 0.035 0.000 1.039 4094 T CA -0.646 61.470 62.100 0.027 0.000 1.024 4094 T CB 2.119 71.003 68.868 0.025 0.000 1.090 4094 T HN 0.909 nan 8.240 nan 0.000 0.496 4095 T N -0.371 114.203 114.554 0.034 0.000 2.840 4095 T HA 0.654 5.010 4.350 0.009 0.000 0.317 4095 T C -0.686 174.030 174.700 0.027 0.000 1.401 4095 T CA -0.400 61.720 62.100 0.034 0.000 1.028 4095 T CB 1.355 70.234 68.868 0.018 0.000 1.317 4095 T HN 1.184 nan 8.240 nan 0.000 0.495 4096 G N 1.508 110.326 108.800 0.029 0.000 2.370 4096 G HA2 0.648 4.613 3.960 0.009 0.000 0.317 4096 G HA3 0.648 4.613 3.960 0.009 0.000 0.317 4096 G C 0.006 174.901 174.900 -0.009 0.000 1.162 4096 G CA -0.166 44.944 45.100 0.017 0.000 0.922 4096 G HN 0.969 nan 8.290 nan 0.000 0.454 4097 A N 2.226 125.020 122.820 -0.044 0.000 2.371 4097 A HA 0.537 4.863 4.320 0.009 0.000 0.257 4097 A C 1.111 178.638 177.584 -0.095 0.000 1.089 4097 A CA -0.408 51.568 52.037 -0.101 0.000 0.794 4097 A CB 0.259 19.176 19.000 -0.139 0.000 1.029 4097 A HN 1.270 nan 8.150 nan 0.000 0.488 4098 I N -2.139 118.348 120.570 -0.139 0.000 4.154 4098 I HA 0.242 4.417 4.170 0.009 0.000 0.334 4098 I C -0.209 175.844 176.117 -0.106 0.000 1.371 4098 I CA -0.301 60.937 61.300 -0.103 0.000 1.110 4098 I CB 0.179 38.096 38.000 -0.137 0.000 1.085 4098 I HN 0.345 nan 8.210 nan 0.000 0.398 4099 Q N 1.994 121.683 119.800 -0.184 0.000 2.282 4099 Q HA 0.388 4.734 4.340 0.009 0.000 0.260 4099 Q C -1.989 173.861 176.000 -0.250 0.000 0.964 4099 Q CA -1.915 53.750 55.803 -0.229 0.000 0.880 4099 Q CB 1.967 30.453 28.738 -0.420 0.000 1.286 4099 Q HN -0.013 nan 8.270 nan 0.000 0.445 4100 P HA -0.148 nan 4.420 nan 0.000 0.218 4100 P C 0.699 177.966 177.300 -0.055 0.000 1.149 4100 P CA 1.464 64.532 63.100 -0.053 0.000 0.817 4100 P CB 0.090 31.804 31.700 0.023 0.000 0.785 4101 H N -2.273 116.772 119.070 -0.042 0.000 2.551 4101 H HA 0.205 4.767 4.556 0.009 0.000 0.266 4101 H C 0.480 175.773 175.328 -0.059 0.000 0.977 4101 H CA -0.117 55.915 56.048 -0.028 0.000 1.163 4101 H CB -1.030 28.728 29.762 -0.007 0.000 1.381 4101 H HN 0.067 nan 8.280 nan 0.000 0.581 4102 I N 2.396 122.671 120.570 -0.491 0.000 2.304 4102 I HA 0.135 4.311 4.170 0.009 0.000 0.291 4102 I C -0.326 175.693 176.117 -0.163 0.000 1.018 4102 I CA -0.629 60.414 61.300 -0.428 0.000 1.260 4102 I CB 0.765 38.375 38.000 -0.649 0.000 1.390 4102 I HN 0.281 nan 8.210 nan 0.000 0.475 4103 N N 5.037 123.717 118.700 -0.032 0.000 2.492 4103 N HA 0.301 5.046 4.740 0.009 0.000 0.289 4103 N C -0.417 175.088 175.510 -0.009 0.000 1.133 4103 N CA -0.577 52.468 53.050 -0.009 0.000 0.961 4103 N CB 2.073 40.573 38.487 0.022 0.000 1.186 4103 N HN 0.167 nan 8.380 nan 0.000 0.493 4104 V N 0.980 120.886 119.914 -0.014 0.000 2.617 4104 V HA 0.185 4.310 4.120 0.009 0.000 0.304 4104 V C 1.512 177.596 176.094 -0.017 0.000 1.040 4104 V CA 1.485 63.777 62.300 -0.013 0.000 1.149 4104 V CB 0.117 31.934 31.823 -0.012 0.000 0.914 4104 V HN 1.064 nan 8.190 nan 0.000 0.487 4105 G N 3.807 112.595 108.800 -0.020 0.000 2.213 4105 G HA2 -0.181 3.785 3.960 0.009 0.000 0.226 4105 G HA3 -0.181 3.785 3.960 0.009 0.000 0.226 4105 G C -0.052 174.826 174.900 -0.037 0.000 0.992 4105 G CA 0.024 45.093 45.100 -0.053 0.000 0.632 4105 G HN 0.676 nan 8.290 nan 0.000 0.511 4106 D N 0.039 120.453 120.400 0.023 0.000 2.357 4106 D HA 0.511 5.157 4.640 0.009 0.000 0.242 4106 D C 0.462 176.823 176.300 0.102 0.000 1.153 4106 D CA 0.086 54.137 54.000 0.086 0.000 0.918 4106 D CB 1.638 42.553 40.800 0.191 0.000 1.181 4106 D HN 0.210 nan 8.370 nan 0.000 0.435 4107 V N 2.034 122.022 119.914 0.123 0.000 2.459 4107 V HA 0.332 4.458 4.120 0.009 0.000 0.295 4107 V C -0.528 175.632 176.094 0.109 0.000 1.029 4107 V CA -0.754 61.610 62.300 0.106 0.000 0.874 4107 V CB 1.515 33.400 31.823 0.102 0.000 0.985 4107 V HN 0.262 nan 8.190 nan 0.000 0.438 4108 L N 5.580 126.853 121.223 0.083 0.000 2.333 4108 L HA 0.619 4.965 4.340 0.009 0.000 0.280 4108 L C -0.251 176.645 176.870 0.042 0.000 1.004 4108 L CA -0.164 54.722 54.840 0.076 0.000 0.820 4108 L CB 1.978 44.066 42.059 0.048 0.000 1.247 4108 L HN 0.398 nan 8.230 nan 0.000 0.416 4109 V N 2.008 121.945 119.914 0.038 0.000 2.417 4109 V HA 0.499 4.625 4.120 0.009 0.000 0.291 4109 V C 0.086 176.189 176.094 0.015 0.000 1.024 4109 V CA -0.632 61.678 62.300 0.017 0.000 0.861 4109 V CB 1.841 33.666 31.823 0.004 0.000 0.985 4109 V HN 0.762 nan 8.190 nan 0.000 0.436 4110 T N 3.087 117.644 114.554 0.006 0.000 2.728 4110 T HA 0.207 4.563 4.350 0.009 0.000 0.296 4110 T C 1.321 176.025 174.700 0.006 0.000 0.940 4110 T CA 0.156 62.257 62.100 0.001 0.000 1.013 4110 T CB 1.197 70.060 68.868 -0.007 0.000 0.912 4110 T HN 0.968 nan 8.240 nan 0.000 0.484 4111 T N 0.790 115.350 114.554 0.010 0.000 2.896 4111 T HA 0.436 4.792 4.350 0.009 0.000 0.263 4111 T C 0.758 175.468 174.700 0.016 0.000 1.050 4111 T CA 0.357 62.469 62.100 0.020 0.000 1.140 4111 T CB 0.113 68.998 68.868 0.029 0.000 0.877 4111 T HN 0.786 nan 8.240 nan 0.000 0.457 4112 A N -0.148 122.672 122.820 0.001 0.000 2.586 4112 A HA 0.655 4.981 4.320 0.009 0.000 0.291 4112 A C -1.088 176.479 177.584 -0.028 0.000 1.062 4112 A CA -0.867 51.167 52.037 -0.006 0.000 0.666 4112 A CB 1.059 20.056 19.000 -0.006 0.000 1.281 4112 A HN 0.219 nan 8.150 nan 0.000 0.421 4113 S N -0.348 115.334 115.700 -0.030 0.000 2.536 4113 S HA 0.611 5.086 4.470 0.009 0.000 0.298 4113 S C -0.402 174.150 174.600 -0.081 0.000 1.083 4113 S CA -0.576 57.588 58.200 -0.061 0.000 0.995 4113 S CB 1.710 64.884 63.200 -0.043 0.000 1.058 4113 S HN 0.940 nan 8.310 nan 0.000 0.488 4114 V N 3.100 122.916 119.914 -0.162 0.000 2.470 4114 V HA 0.207 4.332 4.120 0.009 0.000 0.276 4114 V C 0.583 176.604 176.094 -0.122 0.000 1.040 4114 V CA -0.050 62.120 62.300 -0.216 0.000 1.008 4114 V CB -0.017 31.484 31.823 -0.536 0.000 0.990 4114 V HN 0.694 nan 8.190 nan 0.000 0.477 4115 R N 5.240 125.718 120.500 -0.036 0.000 2.891 4115 R HA 0.336 4.682 4.340 0.009 0.000 0.248 4115 R C -0.026 176.320 176.300 0.076 0.000 1.439 4115 R CA -0.131 55.987 56.100 0.030 0.000 1.288 4115 R CB 0.063 30.402 30.300 0.064 0.000 1.212 4115 R HN 0.677 nan 8.270 nan 0.000 0.605 4116 L N 1.839 123.113 121.223 0.086 0.000 2.912 4116 L HA 0.173 4.519 4.340 0.009 0.000 0.240 4116 L C 0.221 177.180 176.870 0.149 0.000 1.262 4116 L CA -0.350 54.602 54.840 0.186 0.000 1.058 4116 L CB -0.579 41.638 42.059 0.263 0.000 1.383 4116 L HN 0.464 nan 8.230 nan 0.000 0.512 4117 D N -1.017 119.448 120.400 0.109 0.000 2.467 4117 D HA 0.319 4.964 4.640 0.009 0.000 0.245 4117 D C 0.740 177.104 176.300 0.107 0.000 1.038 4117 D CA -0.424 53.629 54.000 0.089 0.000 1.038 4117 D CB 2.058 42.895 40.800 0.061 0.000 1.278 4117 D HN -0.062 nan 8.370 nan 0.000 0.564 4118 G N -1.233 107.623 108.800 0.093 0.000 2.784 4118 G HA2 0.247 4.213 3.960 0.009 0.000 0.208 4118 G HA3 0.247 4.213 3.960 0.009 0.000 0.208 4118 G C 1.184 176.166 174.900 0.136 0.000 1.120 4118 G CA 0.517 45.690 45.100 0.123 0.000 0.774 4118 G HN 0.608 nan 8.290 nan 0.000 0.528 4119 A N 1.528 124.372 122.820 0.040 0.000 2.016 4119 A HA 0.106 4.432 4.320 0.009 0.000 0.217 4119 A C 2.593 180.319 177.584 0.236 0.000 1.162 4119 A CA 1.969 53.993 52.037 -0.021 0.000 0.662 4119 A CB -0.448 18.536 19.000 -0.027 0.000 0.812 4119 A HN 0.595 nan 8.150 nan 0.000 0.450 4120 S N 0.189 116.016 115.700 0.210 0.000 2.423 4120 S HA -0.053 4.422 4.470 0.009 0.000 0.231 4120 S C 1.676 176.432 174.600 0.259 0.000 1.014 4120 S CA 1.227 59.569 58.200 0.237 0.000 0.965 4120 S CB -0.652 62.628 63.200 0.133 0.000 0.785 4120 S HN 0.448 nan 8.310 nan 0.000 0.495 4121 L N 0.408 121.774 121.223 0.239 0.000 2.362 4121 L HA 0.022 4.368 4.340 0.009 0.000 0.219 4121 L C 1.973 178.900 176.870 0.096 0.000 1.134 4121 L CA 0.934 55.871 54.840 0.163 0.000 0.807 4121 L CB -0.567 41.575 42.059 0.138 0.000 0.927 4121 L HN 0.345 nan 8.230 nan 0.000 0.447 4122 H N -2.009 117.035 119.070 -0.044 0.000 2.551 4122 H HA 0.047 4.609 4.556 0.011 0.000 0.266 4122 H C 1.158 176.163 175.328 -0.540 0.000 0.977 4122 H CA 0.823 56.703 56.048 -0.279 0.000 1.163 4122 H CB 0.132 29.678 29.762 -0.361 0.000 1.381 4122 H HN 0.231 nan 8.280 nan 0.000 0.581 4123 F N -1.148 118.814 119.950 0.020 0.000 2.667 4123 F HA 0.567 5.099 4.527 0.008 0.000 0.288 4123 F C 0.850 176.550 175.800 -0.167 0.000 1.086 4123 F CA 0.315 58.269 58.000 -0.076 0.000 1.297 4123 F CB 0.893 39.835 39.000 -0.097 0.000 1.059 4123 F HN 0.022 nan 8.300 nan 0.000 0.624 4124 A N 0.380 123.207 122.820 0.012 0.000 2.589 4124 A HA 0.621 4.947 4.320 0.009 0.000 0.296 4124 A C -2.790 174.799 177.584 0.008 0.000 1.062 4124 A CA -1.395 50.576 52.037 -0.109 0.000 0.686 4124 A CB 0.674 19.407 19.000 -0.446 0.000 1.282 4124 A HN -0.181 nan 8.150 nan 0.000 0.404 4125 P HA 0.133 nan 4.420 nan 0.000 0.273 4125 P C 0.827 178.198 177.300 0.118 0.000 1.250 4125 P CA -0.243 62.897 63.100 0.065 0.000 0.793 4125 P CB 0.453 32.189 31.700 0.060 0.000 1.011 4126 M N 0.951 120.611 119.600 0.100 0.000 2.279 4126 M HA -0.164 4.321 4.480 0.009 0.000 0.264 4126 M C 1.750 178.124 176.300 0.123 0.000 1.062 4126 M CA 1.655 57.021 55.300 0.109 0.000 1.099 4126 M CB -1.123 31.527 32.600 0.084 0.000 1.394 4126 M HN 0.376 nan 8.290 nan 0.000 0.426 4127 E N -1.026 119.246 120.200 0.120 0.000 2.274 4127 E HA -0.158 4.198 4.350 0.009 0.000 0.194 4127 E C 0.408 177.081 176.600 0.122 0.000 0.996 4127 E CA 0.228 56.688 56.400 0.101 0.000 0.840 4127 E CB -0.954 28.792 29.700 0.077 0.000 0.772 4127 E HN 0.462 nan 8.360 nan 0.000 0.491 4128 F N 4.418 124.387 119.950 0.031 0.000 2.529 4128 F HA 0.165 4.694 4.527 0.003 0.000 0.365 4128 F C -1.962 173.854 175.800 0.028 0.000 1.102 4128 F CA -2.291 55.728 58.000 0.031 0.000 1.271 4128 F CB 0.591 39.615 39.000 0.040 0.000 1.120 4128 F HN -0.134 nan 8.300 nan 0.000 0.579 4129 P HA 0.201 nan 4.420 nan 0.000 0.285 4129 P C -1.374 175.981 177.300 0.091 0.000 1.259 4129 P CA -0.512 62.543 63.100 -0.074 0.000 0.794 4129 P CB 1.334 32.918 31.700 -0.194 0.000 0.940 4130 A N 3.689 126.569 122.820 0.101 0.000 3.037 4130 A HA 0.294 4.619 4.320 0.009 0.000 0.272 4130 A C 0.192 177.809 177.584 0.055 0.000 1.723 4130 A CA -0.288 51.811 52.037 0.103 0.000 1.413 4130 A CB -0.948 18.090 19.000 0.063 0.000 1.112 4130 A HN 0.456 nan 8.150 nan 0.000 0.606 4131 V N 1.746 121.698 119.914 0.063 0.000 2.547 4131 V HA 0.725 4.851 4.120 0.009 0.000 0.299 4131 V C 0.610 176.735 176.094 0.052 0.000 1.040 4131 V CA -0.224 62.097 62.300 0.034 0.000 0.913 4131 V CB 1.566 33.387 31.823 -0.003 0.000 0.992 4131 V HN 0.917 nan 8.190 nan 0.000 0.449 4132 A N 4.052 126.900 122.820 0.045 0.000 2.332 4132 A HA 0.436 4.762 4.320 0.009 0.000 0.258 4132 A C -0.036 177.593 177.584 0.075 0.000 1.087 4132 A CA -0.228 51.839 52.037 0.051 0.000 0.802 4132 A CB 0.252 19.273 19.000 0.035 0.000 1.042 4132 A HN 1.021 nan 8.150 nan 0.000 0.489 4133 D N 0.101 120.547 120.400 0.077 0.000 2.389 4133 D HA 0.148 4.793 4.640 0.009 0.000 0.247 4133 D C 0.642 177.011 176.300 0.116 0.000 1.128 4133 D CA -0.149 53.913 54.000 0.103 0.000 0.884 4133 D CB 0.199 41.052 40.800 0.088 0.000 1.194 4133 D HN 0.372 nan 8.370 nan 0.000 0.441 4134 F N 4.023 123.982 119.950 0.015 0.000 2.134 4134 F HA -0.099 4.433 4.527 0.009 0.000 0.299 4134 F C 2.043 177.849 175.800 0.010 0.000 1.097 4134 F CA 1.781 59.786 58.000 0.009 0.000 1.264 4134 F CB -0.382 38.622 39.000 0.006 0.000 1.001 4134 F HN 0.502 nan 8.300 nan 0.000 0.479 4135 A N -0.612 122.203 122.820 -0.007 0.000 1.902 4135 A HA -0.205 4.121 4.320 0.009 0.000 0.217 4135 A C 2.345 179.849 177.584 -0.134 0.000 1.181 4135 A CA 1.761 53.738 52.037 -0.100 0.000 0.623 4135 A CB -1.660 17.353 19.000 0.023 0.000 0.818 4135 A HN 0.566 nan 8.150 nan 0.000 0.443 4136 C N -1.021 118.238 119.300 -0.068 0.000 2.429 4136 C HA -0.065 4.401 4.460 0.009 0.000 0.277 4136 C C 3.022 177.957 174.990 -0.091 0.000 1.262 4136 C CA 1.519 60.504 59.018 -0.054 0.000 1.733 4136 C CB -1.474 26.265 27.740 -0.003 0.000 2.010 4136 C HN 0.654 nan 8.230 nan 0.000 0.483 4137 T N 0.468 114.946 114.554 -0.126 0.000 2.821 4137 T HA -0.132 4.223 4.350 0.009 0.000 0.267 4137 T C 1.803 176.375 174.700 -0.212 0.000 1.046 4137 T CA 1.974 63.990 62.100 -0.139 0.000 1.139 4137 T CB -0.504 68.300 68.868 -0.107 0.000 0.871 4137 T HN 0.578 nan 8.240 nan 0.000 0.454 4138 T N 2.267 116.597 114.554 -0.373 0.000 2.684 4138 T HA -0.090 4.266 4.350 0.009 0.000 0.267 4138 T C 2.437 177.021 174.700 -0.193 0.000 1.036 4138 T CA 1.320 63.202 62.100 -0.363 0.000 1.148 4138 T CB -0.628 67.926 68.868 -0.523 0.000 0.863 4138 T HN 0.446 nan 8.240 nan 0.000 0.436 4139 A N 0.928 123.655 122.820 -0.155 0.000 1.933 4139 A HA 0.007 4.333 4.320 0.009 0.000 0.218 4139 A C 2.317 179.854 177.584 -0.079 0.000 1.175 4139 A CA 1.245 53.224 52.037 -0.097 0.000 0.628 4139 A CB -0.804 18.151 19.000 -0.075 0.000 0.814 4139 A HN 0.478 nan 8.150 nan 0.000 0.444 4140 L N -0.900 120.276 121.223 -0.078 0.000 2.072 4140 L HA -0.118 4.228 4.340 0.009 0.000 0.205 4140 L C 2.518 179.353 176.870 -0.058 0.000 1.079 4140 L CA 0.868 55.673 54.840 -0.058 0.000 0.752 4140 L CB -0.480 41.551 42.059 -0.046 0.000 0.906 4140 L HN 0.228 nan 8.230 nan 0.000 0.436 4141 V N -0.176 119.696 119.914 -0.070 0.000 2.343 4141 V HA -0.269 3.856 4.120 0.009 0.000 0.247 4141 V C 2.349 178.409 176.094 -0.056 0.000 1.051 4141 V CA 1.793 64.057 62.300 -0.059 0.000 1.036 4141 V CB -0.379 31.404 31.823 -0.067 0.000 0.654 4141 V HN 0.439 nan 8.190 nan 0.000 0.451 4142 E N -0.043 120.118 120.200 -0.065 0.000 2.107 4142 E HA -0.114 4.241 4.350 0.009 0.000 0.191 4142 E C 2.299 178.869 176.600 -0.049 0.000 0.982 4142 E CA 1.124 57.492 56.400 -0.054 0.000 0.809 4142 E CB -0.292 29.374 29.700 -0.058 0.000 0.756 4142 E HN 0.588 nan 8.360 nan 0.000 0.459 4143 A N 1.273 124.061 122.820 -0.054 0.000 1.969 4143 A HA -0.067 4.259 4.320 0.009 0.000 0.218 4143 A C 2.336 179.885 177.584 -0.059 0.000 1.169 4143 A CA 1.432 53.436 52.037 -0.054 0.000 0.635 4143 A CB -0.473 18.494 19.000 -0.055 0.000 0.810 4143 A HN 0.286 nan 8.150 nan 0.000 0.445 4144 A N -0.067 122.721 122.820 -0.054 0.000 1.972 4144 A HA -0.150 4.176 4.320 0.009 0.000 0.219 4144 A C 2.074 179.632 177.584 -0.045 0.000 1.169 4144 A CA 1.756 53.762 52.037 -0.051 0.000 0.635 4144 A CB -0.357 18.622 19.000 -0.036 0.000 0.810 4144 A HN 0.550 nan 8.150 nan 0.000 0.446 4145 K N -0.186 120.190 120.400 -0.040 0.000 2.155 4145 K HA -0.016 4.310 4.320 0.009 0.000 0.203 4145 K C 2.222 178.803 176.600 -0.032 0.000 1.052 4145 K CA 1.213 57.481 56.287 -0.032 0.000 0.948 4145 K CB -0.089 32.394 32.500 -0.029 0.000 0.728 4145 K HN 0.416 nan 8.250 nan 0.000 0.448 4146 S N 1.066 116.741 115.700 -0.040 0.000 2.383 4146 S HA -0.054 4.421 4.470 0.009 0.000 0.227 4146 S C 1.803 176.374 174.600 -0.049 0.000 1.026 4146 S CA 0.865 59.041 58.200 -0.041 0.000 0.981 4146 S CB -0.045 63.129 63.200 -0.044 0.000 0.818 4146 S HN 0.172 nan 8.310 nan 0.000 0.472 4147 I N 0.175 120.702 120.570 -0.072 0.000 2.584 4147 I HA 0.115 4.290 4.170 0.009 0.000 0.255 4147 I C 1.908 177.988 176.117 -0.061 0.000 1.145 4147 I CA 1.135 62.370 61.300 -0.108 0.000 1.462 4147 I CB -1.666 36.205 38.000 -0.216 0.000 1.102 4147 I HN 0.457 nan 8.210 nan 0.000 0.433 4148 G N 1.186 109.970 108.800 -0.027 0.000 2.131 4148 G HA2 -0.108 3.857 3.960 0.009 0.000 0.201 4148 G HA3 -0.108 3.857 3.960 0.009 0.000 0.201 4148 G C 0.472 175.419 174.900 0.078 0.000 1.000 4148 G CA 0.078 45.191 45.100 0.021 0.000 0.680 4148 G HN 0.666 nan 8.290 nan 0.000 0.514 4149 A N -0.060 122.816 122.820 0.094 0.000 2.366 4149 A HA 0.693 5.019 4.320 0.009 0.000 0.249 4149 A C 0.856 178.476 177.584 0.059 0.000 1.084 4149 A CA 0.962 53.112 52.037 0.189 0.000 0.794 4149 A CB 0.344 19.456 19.000 0.186 0.000 1.034 4149 A HN 0.870 nan 8.150 nan 0.000 0.491 4150 T N 2.477 117.053 114.554 0.036 0.000 2.737 4150 T HA 0.461 4.817 4.350 0.009 0.000 0.296 4150 T C -0.073 174.558 174.700 -0.114 0.000 0.922 4150 T CA 0.298 62.368 62.100 -0.051 0.000 1.079 4150 T CB 0.134 68.986 68.868 -0.027 0.000 0.892 4150 T HN 0.620 nan 8.240 nan 0.000 0.514 4151 T N 4.413 118.830 114.554 -0.227 0.000 2.841 4151 T HA 0.411 4.767 4.350 0.009 0.000 0.283 4151 T C -0.606 173.856 174.700 -0.397 0.000 1.000 4151 T CA -0.831 61.150 62.100 -0.198 0.000 0.977 4151 T CB 0.945 69.766 68.868 -0.079 0.000 0.979 4151 T HN 0.553 nan 8.240 nan 0.000 0.446 4152 H N 0.893 119.981 119.070 0.030 0.000 2.538 4152 H HA 0.605 5.166 4.556 0.010 0.000 0.353 4152 H C -1.007 174.333 175.328 0.021 0.000 1.109 4152 H CA -0.663 55.407 56.048 0.037 0.000 1.192 4152 H CB 1.956 31.747 29.762 0.048 0.000 1.555 4152 H HN 0.268 nan 8.280 nan 0.000 0.518 4153 V N 2.079 122.067 119.914 0.123 0.000 2.487 4153 V HA 0.673 4.799 4.120 0.009 0.000 0.298 4153 V C 0.481 176.614 176.094 0.066 0.000 1.028 4153 V CA -0.158 62.183 62.300 0.068 0.000 0.860 4153 V CB 1.319 33.163 31.823 0.037 0.000 0.991 4153 V HN 1.126 nan 8.190 nan 0.000 0.427 4154 G N 3.434 112.261 108.800 0.044 0.000 2.452 4154 G HA2 0.372 4.338 3.960 0.009 0.000 0.224 4154 G HA3 0.372 4.338 3.960 0.009 0.000 0.224 4154 G C -1.372 173.529 174.900 0.002 0.000 1.208 4154 G CA -0.292 44.825 45.100 0.028 0.000 0.946 4154 G HN 0.525 nan 8.290 nan 0.000 0.481 4155 V N 0.916 120.821 119.914 -0.015 0.000 2.567 4155 V HA 0.686 4.812 4.120 0.009 0.000 0.289 4155 V C 0.125 176.165 176.094 -0.089 0.000 1.049 4155 V CA -0.122 62.148 62.300 -0.049 0.000 0.969 4155 V CB 1.376 33.167 31.823 -0.052 0.000 0.995 4155 V HN 0.766 nan 8.190 nan 0.000 0.471 4156 T N 3.291 117.778 114.554 -0.110 0.000 2.861 4156 T HA 0.622 4.978 4.350 0.009 0.000 0.287 4156 T C -0.113 174.466 174.700 -0.201 0.000 1.003 4156 T CA -0.303 61.713 62.100 -0.140 0.000 0.977 4156 T CB 1.635 70.454 68.868 -0.082 0.000 0.996 4156 T HN 0.909 nan 8.240 nan 0.000 0.448 4157 A N 2.479 125.128 122.820 -0.284 0.000 2.310 4157 A HA 0.581 4.907 4.320 0.009 0.000 0.300 4157 A C 0.490 178.028 177.584 -0.077 0.000 1.269 4157 A CA -0.387 51.460 52.037 -0.318 0.000 0.909 4157 A CB 0.146 18.812 19.000 -0.556 0.000 1.144 4157 A HN 0.632 nan 8.150 nan 0.000 0.540 4158 S N 2.314 117.973 115.700 -0.068 0.000 2.420 4158 S HA 0.505 4.980 4.470 0.009 0.000 0.313 4158 S C 0.031 174.637 174.600 0.010 0.000 1.079 4158 S CA -0.299 57.895 58.200 -0.010 0.000 1.104 4158 S CB 0.332 63.523 63.200 -0.016 0.000 0.969 4158 S HN 0.903 nan 8.310 nan 0.000 0.471 4159 S N 3.308 119.011 115.700 0.006 0.000 2.501 4159 S HA 0.360 4.835 4.470 0.009 0.000 0.301 4159 S C 0.373 174.952 174.600 -0.034 0.000 1.096 4159 S CA -0.665 57.515 58.200 -0.033 0.000 1.063 4159 S CB 1.226 64.335 63.200 -0.151 0.000 1.042 4159 S HN 0.725 nan 8.310 nan 0.000 0.494 4160 D N 1.977 122.367 120.400 -0.017 0.000 2.371 4160 D HA 0.094 4.739 4.640 0.009 0.000 0.221 4160 D C 0.733 177.022 176.300 -0.018 0.000 0.986 4160 D CA 0.877 54.877 54.000 -0.000 0.000 0.899 4160 D CB 0.190 41.011 40.800 0.035 0.000 0.902 4160 D HN 0.706 nan 8.370 nan 0.000 0.530 4161 T N -3.952 110.555 114.554 -0.078 0.000 2.906 4161 T HA 0.284 4.639 4.350 0.009 0.000 0.295 4161 T C 0.489 175.128 174.700 -0.103 0.000 1.061 4161 T CA -0.887 61.180 62.100 -0.055 0.000 1.000 4161 T CB 1.222 70.050 68.868 -0.067 0.000 1.103 4161 T HN -0.120 nan 8.240 nan 0.000 0.486 4162 F N 0.460 120.292 119.950 -0.197 0.000 2.416 4162 F HA 0.171 4.704 4.527 0.009 0.000 0.296 4162 F C 0.919 176.407 175.800 -0.519 0.000 1.099 4162 F CA 0.817 58.593 58.000 -0.374 0.000 1.427 4162 F CB -0.036 38.696 39.000 -0.447 0.000 1.079 4162 F HN 0.687 nan 8.300 nan 0.000 0.536 4163 Y N 0.473 120.721 120.300 -0.087 0.000 2.344 4163 Y HA 0.161 4.716 4.550 0.008 0.000 0.261 4163 Y C -0.515 175.207 175.900 -0.296 0.000 1.080 4163 Y CA 0.318 58.322 58.100 -0.160 0.000 1.151 4163 Y CB -1.947 36.508 38.460 -0.010 0.000 1.059 4163 Y HN -0.225 nan 8.280 nan 0.000 0.490 4164 P HA -0.049 nan 4.420 nan 0.000 0.219 4164 P C 1.452 178.470 177.300 -0.469 0.000 1.150 4164 P CA 2.052 65.019 63.100 -0.221 0.000 0.814 4164 P CB -0.148 31.488 31.700 -0.107 0.000 0.787 4165 G N 0.053 108.446 108.800 -0.679 0.000 2.484 4165 G HA2 -0.185 3.781 3.960 0.009 0.000 0.218 4165 G HA3 -0.185 3.781 3.960 0.009 0.000 0.218 4165 G C 1.354 175.760 174.900 -0.824 0.000 1.130 4165 G CA 0.220 44.588 45.100 -1.220 0.000 0.784 4165 G HN 0.353 nan 8.290 nan 0.000 0.543 4166 Q N -0.323 119.014 119.800 -0.772 0.000 2.201 4166 Q HA 0.192 4.538 4.340 0.009 0.000 0.217 4166 Q C -0.033 175.612 176.000 -0.592 0.000 0.860 4166 Q CA -0.299 54.825 55.803 -1.131 0.000 0.984 4166 Q CB 0.317 28.303 28.738 -1.253 0.000 1.095 4166 Q HN 0.578 nan 8.270 nan 0.000 0.477 4167 E N 1.712 121.696 120.200 -0.359 0.000 2.199 4167 E HA -0.249 4.106 4.350 0.009 0.000 0.208 4167 E C -0.941 175.489 176.600 -0.284 0.000 1.310 4167 E CA 0.180 56.423 56.400 -0.262 0.000 0.709 4167 E CB -0.312 29.365 29.700 -0.037 0.000 1.127 4167 E HN 0.332 nan 8.360 nan 0.000 0.354 4168 R N 0.396 120.719 120.500 -0.296 0.000 2.254 4168 R HA 0.198 4.543 4.340 0.009 0.000 0.318 4168 R C 0.177 176.385 176.300 -0.153 0.000 1.031 4168 R CA -0.239 55.783 56.100 -0.129 0.000 0.905 4168 R CB 0.544 30.825 30.300 -0.033 0.000 1.050 4168 R HN 0.227 nan 8.270 nan 0.000 0.456 4169 Y N -0.362 119.971 120.300 0.054 0.000 2.442 4169 Y HA 0.021 4.577 4.550 0.010 0.000 0.250 4169 Y C 0.792 176.718 175.900 0.043 0.000 1.113 4169 Y CA -0.071 58.054 58.100 0.042 0.000 1.273 4169 Y CB 0.494 38.970 38.460 0.026 0.000 1.138 4169 Y HN 0.508 nan 8.280 nan 0.000 0.522 4170 D N 1.549 122.070 120.400 0.202 0.000 2.688 4170 D HA 0.099 4.744 4.640 0.009 0.000 0.228 4170 D C 0.019 176.380 176.300 0.102 0.000 1.116 4170 D CA 0.194 54.280 54.000 0.144 0.000 1.023 4170 D CB -0.243 40.644 40.800 0.145 0.000 1.100 4170 D HN 0.250 nan 8.370 nan 0.000 0.487 4171 T N -1.936 112.648 114.554 0.050 0.000 2.831 4171 T HA 0.161 4.517 4.350 0.009 0.000 0.287 4171 T C 0.918 175.625 174.700 0.013 0.000 1.070 4171 T CA -0.809 61.270 62.100 -0.035 0.000 1.010 4171 T CB 0.521 69.342 68.868 -0.077 0.000 1.264 4171 T HN 0.064 nan 8.240 nan 0.000 0.532 4172 Y N 1.720 121.956 120.300 -0.107 0.000 2.097 4172 Y HA -0.127 4.428 4.550 0.008 0.000 0.282 4172 Y C 2.828 178.709 175.900 -0.031 0.000 1.152 4172 Y CA 2.839 60.900 58.100 -0.065 0.000 1.136 4172 Y CB -0.752 37.661 38.460 -0.079 0.000 0.975 4172 Y HN 0.754 nan 8.280 nan 0.000 0.498 4173 S N -1.022 114.566 115.700 -0.187 0.000 2.414 4173 S HA 0.102 4.578 4.470 0.009 0.000 0.227 4173 S C 1.990 176.520 174.600 -0.117 0.000 1.022 4173 S CA 0.882 58.943 58.200 -0.232 0.000 0.958 4173 S CB -0.843 62.317 63.200 -0.065 0.000 0.797 4173 S HN 1.092 nan 8.310 nan 0.000 0.493 4174 G N 1.951 110.733 108.800 -0.030 0.000 2.168 4174 G HA2 -0.319 3.646 3.960 0.009 0.000 0.263 4174 G HA3 -0.319 3.646 3.960 0.009 0.000 0.263 4174 G C 0.047 175.035 174.900 0.147 0.000 0.977 4174 G CA 0.418 45.554 45.100 0.061 0.000 0.659 4174 G HN 1.012 nan 8.290 nan 0.000 0.533 4175 R N -1.229 119.320 120.500 0.083 0.000 2.778 4175 R HA 0.817 5.163 4.340 0.009 0.000 0.277 4175 R C -0.933 175.387 176.300 0.033 0.000 0.977 4175 R CA -1.056 55.111 56.100 0.111 0.000 0.950 4175 R CB 2.313 32.655 30.300 0.071 0.000 1.165 4175 R HN 0.202 nan 8.270 nan 0.000 0.474 4176 V N 2.601 122.537 119.914 0.037 0.000 2.540 4176 V HA 0.243 4.368 4.120 0.009 0.000 0.302 4176 V C 0.113 176.249 176.094 0.069 0.000 1.035 4176 V CA -1.077 61.205 62.300 -0.031 0.000 0.873 4176 V CB 1.768 33.451 31.823 -0.234 0.000 0.992 4176 V HN 0.676 nan 8.190 nan 0.000 0.428 4177 V N 5.689 125.663 119.914 0.100 0.000 3.032 4177 V HA 0.046 4.171 4.120 0.009 0.000 0.307 4177 V C 1.876 178.022 176.094 0.087 0.000 1.097 4177 V CA 0.677 63.040 62.300 0.104 0.000 1.191 4177 V CB 0.870 32.772 31.823 0.132 0.000 0.964 4177 V HN 0.971 nan 8.190 nan 0.000 0.494 4178 R N 3.391 123.915 120.500 0.039 0.000 2.134 4178 R HA -0.235 4.111 4.340 0.009 0.000 0.248 4178 R C 2.321 178.593 176.300 -0.046 0.000 1.143 4178 R CA 2.623 58.726 56.100 0.005 0.000 0.957 4178 R CB -0.367 29.927 30.300 -0.009 0.000 0.867 4178 R HN 0.824 nan 8.270 nan 0.000 0.441 4179 R N -0.745 119.682 120.500 -0.122 0.000 2.117 4179 R HA -0.171 4.175 4.340 0.009 0.000 0.243 4179 R C 1.308 177.366 176.300 -0.403 0.000 1.143 4179 R CA 1.921 57.830 56.100 -0.318 0.000 0.968 4179 R CB -0.147 29.855 30.300 -0.497 0.000 0.863 4179 R HN 0.262 nan 8.270 nan 0.000 0.444 4180 F N 0.335 120.289 119.950 0.008 0.000 2.721 4180 F HA 0.279 4.819 4.527 0.020 0.000 0.301 4180 F C 0.625 176.409 175.800 -0.026 0.000 1.096 4180 F CA -0.176 57.824 58.000 0.000 0.000 1.308 4180 F CB 0.196 39.199 39.000 0.005 0.000 1.086 4180 F HN -0.198 nan 8.300 nan 0.000 0.587 4181 K N 0.732 121.204 120.400 0.120 0.000 2.412 4181 K HA 0.313 4.639 4.320 0.009 0.000 0.284 4181 K C 1.155 177.792 176.600 0.062 0.000 1.046 4181 K CA 0.902 57.260 56.287 0.117 0.000 0.999 4181 K CB 0.035 32.603 32.500 0.112 0.000 0.941 4181 K HN 0.412 nan 8.250 nan 0.000 0.474 4182 G N 2.564 111.415 108.800 0.085 0.000 2.162 4182 G HA2 -0.339 3.627 3.960 0.009 0.000 0.260 4182 G HA3 -0.339 3.627 3.960 0.009 0.000 0.260 4182 G C 0.740 175.592 174.900 -0.079 0.000 0.976 4182 G CA 0.803 45.911 45.100 0.015 0.000 0.655 4182 G HN 0.749 nan 8.290 nan 0.000 0.533 4183 S N -0.656 114.998 115.700 -0.077 0.000 2.387 4183 S HA 0.049 4.524 4.470 0.009 0.000 0.226 4183 S C 2.275 176.649 174.600 -0.377 0.000 1.026 4183 S CA 1.607 59.622 58.200 -0.308 0.000 0.972 4183 S CB -0.283 62.901 63.200 -0.026 0.000 0.814 4183 S HN 0.701 nan 8.310 nan 0.000 0.477 4184 M N 1.702 121.322 119.600 0.032 0.000 2.080 4184 M HA -0.140 4.346 4.480 0.009 0.000 0.260 4184 M C 2.373 178.710 176.300 0.062 0.000 1.068 4184 M CA 2.218 57.634 55.300 0.192 0.000 1.109 4184 M CB -0.324 32.437 32.600 0.268 0.000 1.342 4184 M HN 0.509 nan 8.290 nan 0.000 0.405 4185 E N 0.048 120.252 120.200 0.007 0.000 2.118 4185 E HA -0.262 4.093 4.350 0.009 0.000 0.195 4185 E C 1.669 178.239 176.600 -0.050 0.000 0.992 4185 E CA 1.989 58.383 56.400 -0.010 0.000 0.804 4185 E CB -0.037 29.656 29.700 -0.013 0.000 0.741 4185 E HN 0.664 nan 8.360 nan 0.000 0.458 4186 E N -0.484 119.614 120.200 -0.170 0.000 2.072 4186 E HA -0.164 4.191 4.350 0.009 0.000 0.191 4186 E C 1.849 178.401 176.600 -0.080 0.000 0.985 4186 E CA 1.259 57.527 56.400 -0.221 0.000 0.801 4186 E CB -0.230 29.202 29.700 -0.447 0.000 0.750 4186 E HN 0.473 nan 8.360 nan 0.000 0.452 4187 W N 1.460 122.771 121.300 0.018 0.000 2.358 4187 W HA -0.196 4.464 4.660 -0.000 0.000 0.303 4187 W C 2.467 178.959 176.519 -0.045 0.000 1.208 4187 W CA 0.255 57.586 57.345 -0.023 0.000 1.274 4187 W CB -0.147 29.271 29.460 -0.071 0.000 1.138 4187 W HN 0.121 nan 8.180 nan 0.000 0.515 4188 Q N 0.294 120.195 119.800 0.169 0.000 2.096 4188 Q HA -0.209 4.137 4.340 0.009 0.000 0.204 4188 Q C 2.479 178.524 176.000 0.075 0.000 0.982 4188 Q CA 1.851 57.704 55.803 0.083 0.000 0.850 4188 Q CB -0.567 28.202 28.738 0.052 0.000 0.901 4188 Q HN 0.338 nan 8.270 nan 0.000 0.422 4189 A N 0.398 123.258 122.820 0.066 0.000 1.969 4189 A HA -0.112 4.214 4.320 0.009 0.000 0.218 4189 A C 1.849 179.475 177.584 0.069 0.000 1.169 4189 A CA 1.111 53.179 52.037 0.052 0.000 0.635 4189 A CB -0.304 18.712 19.000 0.026 0.000 0.810 4189 A HN 0.303 nan 8.150 nan 0.000 0.445 4190 M N -1.176 118.490 119.600 0.110 0.000 2.618 4190 M HA 0.167 4.652 4.480 0.009 0.000 0.240 4190 M C 1.307 177.665 176.300 0.095 0.000 1.123 4190 M CA 0.768 56.141 55.300 0.122 0.000 1.060 4190 M CB 0.222 32.946 32.600 0.206 0.000 1.535 4190 M HN 0.614 nan 8.290 nan 0.000 0.507 4191 G N 0.475 109.325 108.800 0.083 0.000 2.157 4191 G HA2 -0.204 3.762 3.960 0.009 0.000 0.248 4191 G HA3 -0.204 3.762 3.960 0.009 0.000 0.248 4191 G C 0.083 175.004 174.900 0.035 0.000 0.979 4191 G CA -0.216 44.922 45.100 0.062 0.000 0.650 4191 G HN 0.303 nan 8.290 nan 0.000 0.529 4192 V N 1.860 121.790 119.914 0.027 0.000 2.599 4192 V HA 0.167 4.292 4.120 0.009 0.000 0.300 4192 V C 1.872 177.909 176.094 -0.095 0.000 1.034 4192 V CA 1.229 63.495 62.300 -0.056 0.000 1.115 4192 V CB 1.124 32.885 31.823 -0.104 0.000 0.934 4192 V HN 0.408 nan 8.190 nan 0.000 0.485 4193 M N 3.182 122.709 119.600 -0.120 0.000 2.248 4193 M HA 0.095 4.580 4.480 0.009 0.000 0.265 4193 M C 0.699 176.884 176.300 -0.191 0.000 1.079 4193 M CA 1.106 56.320 55.300 -0.143 0.000 1.150 4193 M CB 0.007 32.544 32.600 -0.105 0.000 1.366 4193 M HN 0.960 nan 8.290 nan 0.000 0.433 4194 N N -1.778 116.788 118.700 -0.224 0.000 3.046 4194 N HA 0.177 4.923 4.740 0.009 0.000 0.243 4194 N C -1.984 173.353 175.510 -0.288 0.000 1.452 4194 N CA -0.658 52.262 53.050 -0.217 0.000 0.882 4194 N CB 1.202 39.624 38.487 -0.108 0.000 1.425 4194 N HN -0.109 nan 8.380 nan 0.000 0.517 4195 Y N -0.282 119.962 120.300 -0.093 0.000 2.377 4195 Y HA 0.490 5.044 4.550 0.007 0.000 0.339 4195 Y C 0.337 176.181 175.900 -0.094 0.000 1.011 4195 Y CA -0.190 57.842 58.100 -0.114 0.000 1.093 4195 Y CB 1.588 39.960 38.460 -0.147 0.000 1.201 4195 Y HN 0.811 nan 8.280 nan 0.000 0.455 4196 E N -0.086 120.177 120.200 0.105 0.000 2.310 4196 E HA 0.532 4.888 4.350 0.009 0.000 0.243 4196 E C -1.008 175.611 176.600 0.032 0.000 1.027 4196 E CA -0.731 55.701 56.400 0.053 0.000 0.887 4196 E CB 1.206 30.926 29.700 0.034 0.000 1.828 4196 E HN 0.426 nan 8.360 nan 0.000 0.456 4197 M N 0.055 119.670 119.600 0.026 0.000 2.327 4197 M HA 0.249 4.735 4.480 0.009 0.000 0.365 4197 M C -0.071 176.236 176.300 0.012 0.000 0.992 4197 M CA 0.031 55.341 55.300 0.017 0.000 0.985 4197 M CB 0.942 33.560 32.600 0.030 0.000 1.673 4197 M HN 0.647 nan 8.290 nan 0.000 0.586 4198 E N -1.127 119.078 120.200 0.008 0.000 2.673 4198 E HA 0.112 4.467 4.350 0.009 0.000 0.215 4198 E C 1.104 177.698 176.600 -0.010 0.000 0.935 4198 E CA 0.807 57.207 56.400 0.001 0.000 1.341 4198 E CB -0.315 29.388 29.700 0.004 0.000 1.277 4198 E HN 0.267 nan 8.360 nan 0.000 0.667 4199 S N 1.546 117.242 115.700 -0.008 0.000 2.399 4199 S HA 0.014 4.490 4.470 0.009 0.000 0.231 4199 S C 2.177 176.767 174.600 -0.017 0.000 1.022 4199 S CA 0.985 59.177 58.200 -0.014 0.000 0.983 4199 S CB -0.192 63.001 63.200 -0.011 0.000 0.803 4199 S HN 0.324 nan 8.310 nan 0.000 0.480 4200 A N 1.825 124.639 122.820 -0.010 0.000 1.873 4200 A HA -0.005 4.321 4.320 0.009 0.000 0.215 4200 A C 2.449 180.031 177.584 -0.003 0.000 1.186 4200 A CA 2.037 54.076 52.037 0.003 0.000 0.616 4200 A CB -1.675 17.334 19.000 0.016 0.000 0.823 4200 A HN 0.557 nan 8.150 nan 0.000 0.442 4201 T N 0.228 114.773 114.554 -0.015 0.000 2.643 4201 T HA -0.158 4.197 4.350 0.009 0.000 0.264 4201 T C 1.893 176.506 174.700 -0.145 0.000 1.045 4201 T CA 1.628 63.699 62.100 -0.048 0.000 1.155 4201 T CB -0.506 68.344 68.868 -0.030 0.000 0.863 4201 T HN 0.356 nan 8.240 nan 0.000 0.420 4202 L N 1.061 122.207 121.223 -0.129 0.000 1.989 4202 L HA -0.050 4.296 4.340 0.009 0.000 0.211 4202 L C 2.219 178.992 176.870 -0.163 0.000 1.071 4202 L CA 1.757 56.490 54.840 -0.178 0.000 0.749 4202 L CB -0.724 41.266 42.059 -0.115 0.000 0.890 4202 L HN 0.259 nan 8.230 nan 0.000 0.431 4203 L N -1.278 119.898 121.223 -0.078 0.000 2.093 4203 L HA -0.164 4.181 4.340 0.009 0.000 0.208 4203 L C 2.324 179.191 176.870 -0.006 0.000 1.085 4203 L CA 1.557 56.381 54.840 -0.027 0.000 0.755 4203 L CB -1.113 40.952 42.059 0.010 0.000 0.904 4203 L HN 0.329 nan 8.230 nan 0.000 0.435 4204 T N 0.498 115.040 114.554 -0.021 0.000 2.770 4204 T HA -0.181 4.175 4.350 0.009 0.000 0.263 4204 T C 1.863 176.464 174.700 -0.165 0.000 1.039 4204 T CA 1.731 63.835 62.100 0.007 0.000 1.142 4204 T CB -0.206 68.688 68.868 0.042 0.000 0.868 4204 T HN 0.436 nan 8.240 nan 0.000 0.435 4205 M N 0.222 119.591 119.600 -0.385 0.000 2.296 4205 M HA 0.004 4.490 4.480 0.009 0.000 0.265 4205 M C 2.122 178.162 176.300 -0.434 0.000 1.064 4205 M CA 1.435 56.282 55.300 -0.755 0.000 1.109 4205 M CB -0.972 30.736 32.600 -1.487 0.000 1.396 4205 M HN 0.171 nan 8.290 nan 0.000 0.430 4206 C N 1.193 120.326 119.300 -0.279 0.000 2.522 4206 C HA 0.226 4.691 4.460 0.009 0.000 0.280 4206 C C 3.264 178.238 174.990 -0.027 0.000 1.303 4206 C CA 0.871 59.802 59.018 -0.146 0.000 1.709 4206 C CB -1.009 26.667 27.740 -0.107 0.000 2.071 4206 C HN 0.762 nan 8.230 nan 0.000 0.492 4207 A N 1.125 123.963 122.820 0.031 0.000 1.972 4207 A HA -0.129 4.197 4.320 0.009 0.000 0.219 4207 A C 2.127 179.815 177.584 0.173 0.000 1.169 4207 A CA 2.147 54.276 52.037 0.154 0.000 0.635 4207 A CB -0.596 18.576 19.000 0.287 0.000 0.810 4207 A HN 0.704 nan 8.150 nan 0.000 0.446 4208 S N -1.998 113.699 115.700 -0.006 0.000 2.577 4208 S HA 0.194 4.670 4.470 0.009 0.000 0.219 4208 S C 0.952 175.527 174.600 -0.042 0.000 0.962 4208 S CA 0.257 58.375 58.200 -0.137 0.000 0.921 4208 S CB 0.149 63.047 63.200 -0.503 0.000 0.789 4208 S HN 0.629 nan 8.310 nan 0.000 0.497 4209 Q N 0.166 119.960 119.800 -0.009 0.000 2.093 4209 Q HA 0.324 4.669 4.340 0.009 0.000 0.217 4209 Q C 0.581 176.603 176.000 0.037 0.000 0.785 4209 Q CA 0.112 55.924 55.803 0.015 0.000 1.038 4209 Q CB 1.185 29.924 28.738 0.001 0.000 1.190 4209 Q HN 0.654 nan 8.270 nan 0.000 0.468 4210 G N 1.589 110.419 108.800 0.051 0.000 2.160 4210 G HA2 -0.258 3.707 3.960 0.009 0.000 0.244 4210 G HA3 -0.258 3.707 3.960 0.009 0.000 0.244 4210 G C -0.216 174.730 174.900 0.075 0.000 1.022 4210 G CA 0.151 45.289 45.100 0.063 0.000 0.741 4210 G HN 0.221 nan 8.290 nan 0.000 0.508 4211 L N -0.591 120.679 121.223 0.079 0.000 2.334 4211 L HA 0.675 5.020 4.340 0.009 0.000 0.273 4211 L C 0.877 177.825 176.870 0.130 0.000 1.013 4211 L CA -1.172 53.746 54.840 0.131 0.000 0.816 4211 L CB 1.513 43.666 42.059 0.157 0.000 1.278 4211 L HN 0.054 nan 8.230 nan 0.000 0.431 4212 R N 1.717 122.313 120.500 0.161 0.000 2.297 4212 R HA 0.774 5.120 4.340 0.009 0.000 0.308 4212 R C -0.737 175.670 176.300 0.178 0.000 1.029 4212 R CA -0.509 55.670 56.100 0.133 0.000 0.929 4212 R CB 1.611 31.965 30.300 0.091 0.000 1.046 4212 R HN 0.712 nan 8.270 nan 0.000 0.461 4213 A N 1.483 124.377 122.820 0.123 0.000 2.449 4213 A HA 0.790 5.115 4.320 0.009 0.000 0.302 4213 A C -0.712 176.914 177.584 0.070 0.000 1.048 4213 A CA -0.660 51.447 52.037 0.117 0.000 0.708 4213 A CB 2.176 21.214 19.000 0.064 0.000 1.274 4213 A HN 0.762 nan 8.150 nan 0.000 0.410 4214 G N -0.216 108.622 108.800 0.063 0.000 2.574 4214 G HA2 0.670 4.636 3.960 0.009 0.000 0.299 4214 G HA3 0.670 4.636 3.960 0.009 0.000 0.299 4214 G C -1.223 173.694 174.900 0.028 0.000 1.298 4214 G CA -0.584 44.535 45.100 0.031 0.000 0.952 4214 G HN 1.027 nan 8.290 nan 0.000 0.477 4215 M N 1.925 121.534 119.600 0.014 0.000 2.183 4215 M HA 0.648 5.133 4.480 0.009 0.000 0.277 4215 M C -1.766 174.538 176.300 0.007 0.000 0.995 4215 M CA -0.716 54.591 55.300 0.012 0.000 0.969 4215 M CB 1.821 34.426 32.600 0.008 0.000 1.659 4215 M HN 0.624 nan 8.290 nan 0.000 0.462 4216 V N 4.185 124.104 119.914 0.009 0.000 2.876 4216 V HA 1.059 5.184 4.120 0.009 0.000 0.312 4216 V C -1.506 174.597 176.094 0.015 0.000 1.085 4216 V CA 0.127 62.433 62.300 0.010 0.000 0.945 4216 V CB 1.969 33.794 31.823 0.003 0.000 1.017 4216 V HN 1.144 nan 8.190 nan 0.000 0.428 4217 A N 3.551 126.383 122.820 0.021 0.000 2.606 4217 A HA 0.915 5.241 4.320 0.009 0.000 0.293 4217 A C -0.371 177.234 177.584 0.036 0.000 1.082 4217 A CA -0.149 51.903 52.037 0.025 0.000 0.685 4217 A CB 1.827 20.839 19.000 0.020 0.000 1.284 4217 A HN 1.594 nan 8.150 nan 0.000 0.408 4218 G N -0.152 108.671 108.800 0.038 0.000 2.379 4218 G HA2 0.542 4.508 3.960 0.009 0.000 0.327 4218 G HA3 0.542 4.508 3.960 0.009 0.000 0.327 4218 G C -0.672 174.247 174.900 0.032 0.000 1.145 4218 G CA -0.430 44.698 45.100 0.047 0.000 0.905 4218 G HN 0.964 nan 8.290 nan 0.000 0.466 4219 V N 3.751 123.682 119.914 0.027 0.000 2.415 4219 V HA 0.073 4.198 4.120 0.009 0.000 0.267 4219 V C 1.431 177.530 176.094 0.008 0.000 1.042 4219 V CA 0.033 62.339 62.300 0.011 0.000 1.000 4219 V CB 0.442 32.263 31.823 -0.003 0.000 1.015 4219 V HN 0.757 nan 8.190 nan 0.000 0.478 4220 I N 3.386 123.964 120.570 0.013 0.000 3.645 4220 I HA 0.408 4.583 4.170 0.009 0.000 0.300 4220 I C 0.449 176.574 176.117 0.013 0.000 1.260 4220 I CA 0.578 61.887 61.300 0.014 0.000 1.365 4220 I CB 0.652 38.666 38.000 0.023 0.000 1.077 4220 I HN 0.422 nan 8.210 nan 0.000 0.439 4221 V N 1.106 121.026 119.914 0.011 0.000 3.077 4221 V HA 0.445 4.571 4.120 0.009 0.000 0.299 4221 V C -1.856 174.235 176.094 -0.004 0.000 1.276 4221 V CA -0.637 61.669 62.300 0.009 0.000 0.993 4221 V CB 2.344 34.182 31.823 0.024 0.000 1.076 4221 V HN 0.353 nan 8.190 nan 0.000 0.434 4222 N N 3.778 122.473 118.700 -0.008 0.000 2.372 4222 N HA 0.485 5.231 4.740 0.009 0.000 0.285 4222 N C 0.137 175.644 175.510 -0.004 0.000 1.008 4222 N CA -0.536 52.502 53.050 -0.020 0.000 0.880 4222 N CB 2.297 40.763 38.487 -0.037 0.000 1.239 4222 N HN 0.673 nan 8.380 nan 0.000 0.484 4223 R N 0.720 121.221 120.500 0.002 0.000 2.335 4223 R HA 0.061 4.407 4.340 0.009 0.000 0.223 4223 R C 1.007 177.321 176.300 0.023 0.000 0.940 4223 R CA 0.526 56.639 56.100 0.022 0.000 1.086 4223 R CB 0.206 30.534 30.300 0.045 0.000 1.073 4223 R HN 0.635 nan 8.270 nan 0.000 0.504 4224 T N -3.131 111.427 114.554 0.007 0.000 2.990 4224 T HA 0.000 4.356 4.350 0.009 0.000 0.249 4224 T C 0.806 175.510 174.700 0.008 0.000 1.039 4224 T CA -0.319 61.786 62.100 0.008 0.000 1.036 4224 T CB 0.244 69.110 68.868 -0.003 0.000 0.994 4224 T HN 0.201 nan 8.240 nan 0.000 0.489 4225 Q N 1.206 121.008 119.800 0.004 0.000 2.215 4225 Q HA 0.423 4.769 4.340 0.009 0.000 0.256 4225 Q C 0.704 176.710 176.000 0.011 0.000 0.972 4225 Q CA -0.960 54.847 55.803 0.006 0.000 0.889 4225 Q CB 1.334 30.073 28.738 0.001 0.000 1.281 4225 Q HN 0.427 nan 8.270 nan 0.000 0.456 4226 Q N 0.221 120.028 119.800 0.012 0.000 2.408 4226 Q HA 0.155 4.501 4.340 0.009 0.000 0.205 4226 Q C -0.514 175.494 176.000 0.014 0.000 0.919 4226 Q CA 0.246 56.058 55.803 0.015 0.000 0.932 4226 Q CB 0.372 29.119 28.738 0.014 0.000 1.058 4226 Q HN 0.627 nan 8.270 nan 0.000 0.517 4227 E N 1.647 121.853 120.200 0.011 0.000 2.223 4227 E HA 0.325 4.681 4.350 0.009 0.000 0.282 4227 E C -0.919 175.688 176.600 0.012 0.000 1.046 4227 E CA -0.243 56.163 56.400 0.011 0.000 0.857 4227 E CB 1.175 30.879 29.700 0.007 0.000 1.055 4227 E HN 0.265 nan 8.360 nan 0.000 0.409 4228 I N 5.524 126.102 120.570 0.015 0.000 2.330 4228 I HA 0.233 4.409 4.170 0.009 0.000 0.289 4228 I C -1.956 174.169 176.117 0.013 0.000 1.001 4228 I CA -2.152 59.158 61.300 0.017 0.000 1.193 4228 I CB 0.982 38.997 38.000 0.025 0.000 1.345 4228 I HN 0.287 nan 8.210 nan 0.000 0.461 4229 P HA 0.149 nan 4.420 nan 0.000 0.272 4229 P C -0.808 176.497 177.300 0.007 0.000 1.223 4229 P CA -0.479 62.625 63.100 0.006 0.000 0.784 4229 P CB 0.343 32.045 31.700 0.003 0.000 0.923 4230 N N -0.097 118.606 118.700 0.004 0.000 2.327 4230 N HA 0.288 5.034 4.740 0.009 0.000 0.257 4230 N C 1.060 176.571 175.510 0.002 0.000 1.281 4230 N CA -0.396 52.656 53.050 0.004 0.000 0.942 4230 N CB 0.330 38.819 38.487 0.002 0.000 1.199 4230 N HN 0.248 nan 8.380 nan 0.000 0.532 4231 A N -0.329 122.492 122.820 0.001 0.000 1.933 4231 A HA -0.235 4.091 4.320 0.009 0.000 0.218 4231 A C 2.119 179.701 177.584 -0.003 0.000 1.175 4231 A CA 1.885 53.921 52.037 -0.001 0.000 0.628 4231 A CB -1.107 17.891 19.000 -0.003 0.000 0.814 4231 A HN 0.902 nan 8.150 nan 0.000 0.444 4232 E N -0.070 120.128 120.200 -0.003 0.000 2.047 4232 E HA -0.120 4.235 4.350 0.009 0.000 0.191 4232 E C 1.949 178.546 176.600 -0.005 0.000 0.987 4232 E CA 2.174 58.572 56.400 -0.004 0.000 0.799 4232 E CB -0.686 29.012 29.700 -0.004 0.000 0.752 4232 E HN 0.482 nan 8.360 nan 0.000 0.449 4233 T N 0.511 115.061 114.554 -0.006 0.000 2.821 4233 T HA -0.103 4.253 4.350 0.009 0.000 0.267 4233 T C 1.890 176.585 174.700 -0.009 0.000 1.046 4233 T CA 1.527 63.621 62.100 -0.010 0.000 1.139 4233 T CB -0.217 68.644 68.868 -0.011 0.000 0.871 4233 T HN 0.166 nan 8.240 nan 0.000 0.454 4234 M N 1.185 120.783 119.600 -0.003 0.000 2.132 4234 M HA -0.101 4.384 4.480 0.009 0.000 0.263 4234 M C 2.278 178.579 176.300 0.002 0.000 1.065 4234 M CA 1.559 56.859 55.300 0.001 0.000 1.122 4234 M CB -0.271 32.331 32.600 0.004 0.000 1.365 4234 M HN 0.200 nan 8.290 nan 0.000 0.411 4235 K N -0.361 120.039 120.400 -0.000 0.000 2.365 4235 K HA -0.121 4.205 4.320 0.009 0.000 0.199 4235 K C 1.707 178.311 176.600 0.007 0.000 1.045 4235 K CA 1.128 57.416 56.287 0.000 0.000 0.962 4235 K CB -0.281 32.216 32.500 -0.005 0.000 0.759 4235 K HN 0.156 nan 8.250 nan 0.000 0.469 4236 Q N 0.691 120.494 119.800 0.005 0.000 2.123 4236 Q HA -0.019 4.326 4.340 0.009 0.000 0.199 4236 Q C 1.554 177.567 176.000 0.022 0.000 0.966 4236 Q CA 2.004 57.812 55.803 0.010 0.000 0.845 4236 Q CB -0.218 28.514 28.738 -0.009 0.000 0.907 4236 Q HN 0.469 nan 8.270 nan 0.000 0.439 4237 T N 0.064 114.623 114.554 0.008 0.000 2.777 4237 T HA -0.150 4.206 4.350 0.009 0.000 0.266 4237 T C 1.475 176.213 174.700 0.063 0.000 1.040 4237 T CA 1.357 63.468 62.100 0.019 0.000 1.141 4237 T CB -0.212 68.657 68.868 0.002 0.000 0.868 4237 T HN 0.420 nan 8.240 nan 0.000 0.444 4238 E N 0.711 120.934 120.200 0.039 0.000 2.077 4238 E HA -0.146 4.210 4.350 0.009 0.000 0.193 4238 E C 2.408 179.030 176.600 0.038 0.000 0.989 4238 E CA 1.214 57.633 56.400 0.032 0.000 0.800 4238 E CB -0.183 29.524 29.700 0.012 0.000 0.746 4238 E HN 0.337 nan 8.360 nan 0.000 0.452 4239 S N -0.641 115.084 115.700 0.042 0.000 2.382 4239 S HA -0.220 4.256 4.470 0.009 0.000 0.228 4239 S C 1.957 176.591 174.600 0.057 0.000 1.027 4239 S CA 1.150 59.371 58.200 0.035 0.000 0.991 4239 S CB -0.404 62.815 63.200 0.031 0.000 0.823 4239 S HN 0.458 nan 8.310 nan 0.000 0.469 4240 H N 0.338 119.401 119.070 -0.012 0.000 2.353 4240 H HA -0.029 4.532 4.556 0.009 0.000 0.300 4240 H C 2.170 177.491 175.328 -0.011 0.000 1.090 4240 H CA 1.530 57.572 56.048 -0.010 0.000 1.327 4240 H CB -0.249 29.510 29.762 -0.006 0.000 1.383 4240 H HN 0.527 nan 8.280 nan 0.000 0.508 4241 A N 0.116 122.986 122.820 0.082 0.000 2.067 4241 A HA -0.006 4.320 4.320 0.009 0.000 0.217 4241 A C 2.653 180.230 177.584 -0.012 0.000 1.156 4241 A CA 0.740 52.792 52.037 0.026 0.000 0.683 4241 A CB -0.369 18.659 19.000 0.048 0.000 0.808 4241 A HN 0.261 nan 8.150 nan 0.000 0.455 4242 V N 0.178 120.085 119.914 -0.012 0.000 2.548 4242 V HA -0.206 3.920 4.120 0.009 0.000 0.249 4242 V C 2.306 178.373 176.094 -0.045 0.000 1.055 4242 V CA 2.089 64.374 62.300 -0.026 0.000 1.065 4242 V CB -0.513 31.295 31.823 -0.025 0.000 0.681 4242 V HN 0.526 nan 8.190 nan 0.000 0.462 4243 K N -0.283 120.077 120.400 -0.065 0.000 2.211 4243 K HA -0.005 4.321 4.320 0.009 0.000 0.203 4243 K C 1.938 178.486 176.600 -0.087 0.000 1.050 4243 K CA 1.159 57.396 56.287 -0.083 0.000 0.945 4243 K CB -0.141 32.290 32.500 -0.115 0.000 0.732 4243 K HN 0.424 nan 8.250 nan 0.000 0.451 4244 I N -0.031 120.485 120.570 -0.092 0.000 2.406 4244 I HA -0.200 3.976 4.170 0.009 0.000 0.249 4244 I C 2.238 178.324 176.117 -0.052 0.000 1.122 4244 I CA 0.611 61.864 61.300 -0.078 0.000 1.431 4244 I CB -0.077 37.878 38.000 -0.076 0.000 1.087 4244 I HN -0.061 nan 8.210 nan 0.000 0.424 4245 V N 0.416 120.306 119.914 -0.040 0.000 2.453 4245 V HA -0.173 3.953 4.120 0.009 0.000 0.247 4245 V C 2.340 178.416 176.094 -0.030 0.000 1.048 4245 V CA 1.509 63.792 62.300 -0.028 0.000 1.049 4245 V CB 0.237 32.050 31.823 -0.016 0.000 0.672 4245 V HN 0.196 nan 8.190 nan 0.000 0.457 4246 V N 0.002 119.895 119.914 -0.035 0.000 2.307 4246 V HA -0.185 3.941 4.120 0.009 0.000 0.245 4246 V C 2.506 178.579 176.094 -0.035 0.000 1.045 4246 V CA 2.197 64.477 62.300 -0.034 0.000 1.024 4246 V CB -0.632 31.170 31.823 -0.036 0.000 0.651 4246 V HN 0.644 nan 8.190 nan 0.000 0.449 4247 E N 0.880 121.055 120.200 -0.042 0.000 2.110 4247 E HA -0.154 4.202 4.350 0.009 0.000 0.193 4247 E C 2.080 178.655 176.600 -0.040 0.000 0.988 4247 E CA 1.556 57.930 56.400 -0.042 0.000 0.804 4247 E CB -0.424 29.245 29.700 -0.051 0.000 0.745 4247 E HN 0.513 nan 8.360 nan 0.000 0.458 4248 A N 0.593 123.388 122.820 -0.042 0.000 1.930 4248 A HA 0.028 4.354 4.320 0.009 0.000 0.217 4248 A C 2.403 179.964 177.584 -0.037 0.000 1.175 4248 A CA 1.719 53.731 52.037 -0.042 0.000 0.627 4248 A CB -0.843 18.132 19.000 -0.042 0.000 0.815 4248 A HN 0.368 nan 8.150 nan 0.000 0.443 4249 A N -0.067 122.734 122.820 -0.033 0.000 1.972 4249 A HA -0.147 4.179 4.320 0.009 0.000 0.219 4249 A C 2.194 179.760 177.584 -0.030 0.000 1.169 4249 A CA 1.381 53.400 52.037 -0.031 0.000 0.635 4249 A CB -0.446 18.537 19.000 -0.029 0.000 0.810 4249 A HN 0.556 nan 8.150 nan 0.000 0.446 4250 R N -0.586 119.897 120.500 -0.029 0.000 2.105 4250 R HA -0.107 4.239 4.340 0.009 0.000 0.239 4250 R C 1.946 178.231 176.300 -0.025 0.000 1.135 4250 R CA 1.631 57.716 56.100 -0.025 0.000 0.967 4250 R CB -0.240 30.045 30.300 -0.025 0.000 0.861 4250 R HN 0.472 nan 8.270 nan 0.000 0.442 4251 R N 0.175 120.658 120.500 -0.029 0.000 2.313 4251 R HA 0.091 4.437 4.340 0.009 0.000 0.199 4251 R C 1.241 177.524 176.300 -0.027 0.000 0.958 4251 R CA 0.399 56.482 56.100 -0.028 0.000 1.047 4251 R CB 0.244 30.523 30.300 -0.035 0.000 0.955 4251 R HN 0.173 nan 8.270 nan 0.000 0.481 4252 L N 0.289 121.496 121.223 -0.028 0.000 2.808 4252 L HA 0.263 4.609 4.340 0.009 0.000 0.246 4252 L C 0.136 176.992 176.870 -0.024 0.000 1.153 4252 L CA -0.151 54.674 54.840 -0.026 0.000 0.956 4252 L CB 0.310 42.351 42.059 -0.030 0.000 1.270 4252 L HN 0.064 nan 8.230 nan 0.000 0.528 4253 L N 0.000 121.209 121.223 -0.023 0.000 2.949 4253 L HA 0.000 4.346 4.340 0.009 0.000 0.249 4253 L CA 0.000 54.827 54.840 -0.022 0.000 0.813 4253 L CB 0.000 42.046 42.059 -0.021 0.000 0.961 4253 L HN 0.000 nan 8.230 nan 0.000 0.502