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 3ajx_1_D DATA FIRST_RESID 4001 DATA SEQUENCE MKLQVAIDLL STEAALELAG KVAEYVDIIE LGTPLIKAEG LSVITAVKKA DATA SEQUENCE HPDKIVFADM KTMDAGELEA DIAFKAGADL VTVLGSADDS TIAGAVKAAQ DATA SEQUENCE AHNKGVVVDL IGIEDKATRA QEVRALGAKF VEMHAGLDEQ AKPGFDLNGL DATA SEQUENCE LAAGEKARVP FSVAGGVKVA TIPAVQKAGA EVAVAGGAIY GAADPAAAAK DATA SEQUENCE ELRAAIA 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 4001 M HA 0.000 nan 4.480 nan 0.000 0.227 4001 M C 0.000 176.241 176.300 -0.099 0.000 1.140 4001 M CA 0.000 55.230 55.300 -0.116 0.000 0.988 4001 M CB 0.000 32.530 32.600 -0.117 0.000 1.302 4002 K N 2.163 122.490 120.400 -0.121 0.000 2.090 4002 K HA 0.714 5.034 4.320 -0.000 0.000 0.249 4002 K C -1.288 175.260 176.600 -0.086 0.000 0.995 4002 K CA -0.874 55.357 56.287 -0.093 0.000 0.914 4002 K CB 1.510 33.949 32.500 -0.101 0.000 1.057 4002 K HN 0.537 nan 8.250 nan 0.000 0.462 4003 L N 1.512 122.701 121.223 -0.058 0.000 2.333 4003 L HA 0.257 4.597 4.340 -0.000 0.000 0.280 4003 L C -1.033 175.806 176.870 -0.052 0.000 1.004 4003 L CA 0.004 54.814 54.840 -0.050 0.000 0.820 4003 L CB 1.591 43.636 42.059 -0.022 0.000 1.247 4003 L HN 0.608 nan 8.230 nan 0.000 0.416 4004 Q N 3.759 123.514 119.800 -0.075 0.000 2.340 4004 Q HA 0.593 4.933 4.340 -0.000 0.000 0.268 4004 Q C -1.890 174.056 176.000 -0.091 0.000 1.031 4004 Q CA -0.711 55.032 55.803 -0.100 0.000 0.804 4004 Q CB 2.382 31.017 28.738 -0.172 0.000 1.286 4004 Q HN 0.610 nan 8.270 nan 0.000 0.448 4005 V N 3.261 123.133 119.914 -0.070 0.000 2.394 4005 V HA 0.764 4.884 4.120 -0.000 0.000 0.282 4005 V C -0.775 175.295 176.094 -0.040 0.000 1.031 4005 V CA -0.265 62.016 62.300 -0.031 0.000 0.881 4005 V CB 1.120 32.945 31.823 0.003 0.000 0.982 4005 V HN 0.879 nan 8.190 nan 0.000 0.451 4006 A N 8.167 130.988 122.820 0.001 0.000 2.391 4006 A HA 0.599 4.919 4.320 -0.000 0.000 0.316 4006 A C -0.077 177.559 177.584 0.087 0.000 1.381 4006 A CA -0.434 51.608 52.037 0.008 0.000 0.998 4006 A CB -0.245 18.764 19.000 0.014 0.000 1.147 4006 A HN 0.842 nan 8.150 nan 0.000 0.545 4007 I N 2.769 123.336 120.570 -0.004 0.000 2.294 4007 I HA 0.116 4.286 4.170 -0.000 0.000 0.295 4007 I C -0.092 175.898 176.117 -0.211 0.000 1.098 4007 I CA 0.023 61.264 61.300 -0.098 0.000 1.277 4007 I CB 0.754 38.721 38.000 -0.056 0.000 1.434 4007 I HN 0.611 nan 8.210 nan 0.000 0.498 4008 D N 6.278 126.370 120.400 -0.513 0.000 2.440 4008 D HA 0.213 4.853 4.640 -0.000 0.000 0.216 4008 D C 0.592 176.630 176.300 -0.437 0.000 1.150 4008 D CA -0.006 53.752 54.000 -0.404 0.000 0.832 4008 D CB 0.708 41.313 40.800 -0.325 0.000 0.992 4008 D HN 0.393 nan 8.370 nan 0.000 0.502 4009 L N 1.177 122.115 121.223 -0.475 0.000 2.485 4009 L HA 0.067 4.407 4.340 -0.000 0.000 0.275 4009 L C 1.717 178.496 176.870 -0.152 0.000 1.207 4009 L CA -0.105 54.568 54.840 -0.279 0.000 0.855 4009 L CB 1.003 42.947 42.059 -0.192 0.000 1.114 4009 L HN -0.137 nan 8.230 nan 0.000 0.485 4010 L N 1.749 122.913 121.223 -0.098 0.000 2.599 4010 L HA 0.032 4.372 4.340 -0.000 0.000 0.230 4010 L C 0.860 177.707 176.870 -0.040 0.000 1.141 4010 L CA 0.150 54.954 54.840 -0.060 0.000 0.877 4010 L CB -0.394 41.639 42.059 -0.043 0.000 1.009 4010 L HN 0.735 nan 8.230 nan 0.000 0.447 4011 S N -3.216 112.462 115.700 -0.037 0.000 2.566 4011 S HA 0.324 4.794 4.470 -0.000 0.000 0.298 4011 S C 0.695 175.285 174.600 -0.017 0.000 1.083 4011 S CA -0.587 57.600 58.200 -0.021 0.000 0.978 4011 S CB 1.904 65.095 63.200 -0.014 0.000 1.073 4011 S HN -0.042 nan 8.310 nan 0.000 0.491 4012 T N 1.979 116.528 114.554 -0.008 0.000 2.788 4012 T HA -0.069 4.281 4.350 -0.000 0.000 0.268 4012 T C 1.344 176.047 174.700 0.005 0.000 1.044 4012 T CA 2.034 64.134 62.100 -0.000 0.000 1.139 4012 T CB -0.461 68.408 68.868 0.003 0.000 0.867 4012 T HN 0.746 nan 8.240 nan 0.000 0.454 4013 E N 1.576 121.779 120.200 0.004 0.000 2.058 4013 E HA -0.017 4.333 4.350 -0.000 0.000 0.194 4013 E C 2.407 179.014 176.600 0.011 0.000 0.997 4013 E CA 1.294 57.699 56.400 0.009 0.000 0.801 4013 E CB -0.647 29.057 29.700 0.006 0.000 0.746 4013 E HN 0.487 nan 8.360 nan 0.000 0.450 4014 A N 0.849 123.671 122.820 0.003 0.000 1.933 4014 A HA -0.071 4.249 4.320 -0.000 0.000 0.218 4014 A C 2.351 179.936 177.584 0.002 0.000 1.175 4014 A CA 1.933 53.971 52.037 0.002 0.000 0.628 4014 A CB -0.829 18.164 19.000 -0.010 0.000 0.814 4014 A HN 0.278 nan 8.150 nan 0.000 0.444 4015 A N -0.303 122.514 122.820 -0.006 0.000 1.898 4015 A HA -0.008 4.312 4.320 -0.000 0.000 0.216 4015 A C 2.170 179.769 177.584 0.026 0.000 1.181 4015 A CA 1.436 53.471 52.037 -0.004 0.000 0.620 4015 A CB -0.568 18.425 19.000 -0.011 0.000 0.819 4015 A HN 0.461 nan 8.150 nan 0.000 0.442 4016 L N -0.861 120.386 121.223 0.040 0.000 2.056 4016 L HA -0.188 4.151 4.340 -0.000 0.000 0.207 4016 L C 2.685 179.603 176.870 0.079 0.000 1.078 4016 L CA 1.751 56.635 54.840 0.074 0.000 0.749 4016 L CB -0.450 41.644 42.059 0.057 0.000 0.901 4016 L HN 0.591 nan 8.230 nan 0.000 0.433 4017 E N 0.424 120.655 120.200 0.052 0.000 2.051 4017 E HA -0.282 4.068 4.350 -0.000 0.000 0.192 4017 E C 2.231 178.864 176.600 0.055 0.000 0.991 4017 E CA 1.371 57.801 56.400 0.050 0.000 0.799 4017 E CB -0.031 29.690 29.700 0.036 0.000 0.748 4017 E HN 0.275 nan 8.360 nan 0.000 0.449 4018 L N 1.009 122.259 121.223 0.046 0.000 2.017 4018 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 4018 L C 2.319 179.209 176.870 0.034 0.000 1.073 4018 L CA 2.316 57.184 54.840 0.047 0.000 0.745 4018 L CB -0.828 41.259 42.059 0.046 0.000 0.894 4018 L HN 0.169 nan 8.230 nan 0.000 0.432 4019 A N -0.466 122.364 122.820 0.017 0.000 1.908 4019 A HA -0.135 4.184 4.320 -0.000 0.000 0.218 4019 A C 2.344 179.898 177.584 -0.051 0.000 1.181 4019 A CA 1.713 53.707 52.037 -0.071 0.000 0.627 4019 A CB -1.663 17.292 19.000 -0.075 0.000 0.818 4019 A HN 0.561 nan 8.150 nan 0.000 0.445 4020 G N -0.564 108.306 108.800 0.115 0.000 2.432 4020 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.219 4020 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.219 4020 G C 1.639 176.590 174.900 0.085 0.000 1.135 4020 G CA 1.062 46.261 45.100 0.164 0.000 0.767 4020 G HN 0.605 nan 8.290 nan 0.000 0.550 4021 K N -0.203 120.236 120.400 0.065 0.000 2.305 4021 K HA 0.102 4.421 4.320 -0.000 0.000 0.199 4021 K C 2.176 178.836 176.600 0.099 0.000 1.047 4021 K CA 1.085 57.416 56.287 0.074 0.000 0.976 4021 K CB 0.295 32.840 32.500 0.075 0.000 0.765 4021 K HN 0.402 nan 8.250 nan 0.000 0.474 4022 V N -4.066 115.891 119.914 0.071 0.000 3.556 4022 V HA 0.341 4.461 4.120 -0.000 0.000 0.287 4022 V C 1.865 177.976 176.094 0.029 0.000 1.422 4022 V CA 0.447 62.825 62.300 0.129 0.000 1.038 4022 V CB 0.391 32.280 31.823 0.111 0.000 0.850 4022 V HN 0.050 nan 8.190 nan 0.000 0.437 4023 A N 2.594 125.363 122.820 -0.085 0.000 1.927 4023 A HA -0.287 4.033 4.320 -0.000 0.000 0.220 4023 A C 2.138 179.645 177.584 -0.128 0.000 1.185 4023 A CA 2.516 54.460 52.037 -0.155 0.000 0.639 4023 A CB -0.697 18.154 19.000 -0.249 0.000 0.820 4023 A HN 0.885 nan 8.150 nan 0.000 0.451 4024 E N -1.627 118.441 120.200 -0.220 0.000 2.265 4024 E HA -0.218 4.132 4.350 -0.000 0.000 0.196 4024 E C 1.322 177.682 176.600 -0.401 0.000 0.996 4024 E CA 1.477 57.665 56.400 -0.354 0.000 0.832 4024 E CB -0.465 28.914 29.700 -0.535 0.000 0.756 4024 E HN 0.852 nan 8.360 nan 0.000 0.491 4025 Y N 1.017 121.306 120.300 -0.018 0.000 2.462 4025 Y HA 0.168 4.718 4.550 -0.000 0.000 0.261 4025 Y C 1.100 176.982 175.900 -0.030 0.000 1.146 4025 Y CA -0.428 57.659 58.100 -0.021 0.000 1.283 4025 Y CB 1.000 39.448 38.460 -0.021 0.000 1.090 4025 Y HN -0.009 nan 8.280 nan 0.000 0.526 4026 V N -3.627 116.327 119.914 0.067 0.000 3.019 4026 V HA 0.416 4.536 4.120 -0.000 0.000 0.317 4026 V C 0.029 176.122 176.094 -0.002 0.000 1.094 4026 V CA -0.772 61.544 62.300 0.026 0.000 1.000 4026 V CB 2.221 34.047 31.823 0.005 0.000 1.060 4026 V HN -0.005 nan 8.190 nan 0.000 0.443 4027 D N 0.997 121.393 120.400 -0.006 0.000 2.324 4027 D HA 0.309 4.949 4.640 -0.000 0.000 0.212 4027 D C 0.307 176.612 176.300 0.009 0.000 0.984 4027 D CA 1.130 55.128 54.000 -0.003 0.000 0.885 4027 D CB 1.050 41.843 40.800 -0.012 0.000 0.996 4027 D HN 0.527 nan 8.370 nan 0.000 0.505 4028 I N 1.431 122.001 120.570 0.001 0.000 2.498 4028 I HA 0.313 4.483 4.170 -0.000 0.000 0.290 4028 I C -0.617 175.495 176.117 -0.009 0.000 1.032 4028 I CA -0.647 60.667 61.300 0.023 0.000 1.073 4028 I CB 2.945 40.966 38.000 0.035 0.000 1.251 4028 I HN -0.317 nan 8.210 nan 0.000 0.426 4029 I N 5.339 125.921 120.570 0.019 0.000 2.354 4029 I HA 0.276 4.446 4.170 -0.000 0.000 0.286 4029 I C 0.007 176.154 176.117 0.050 0.000 1.007 4029 I CA -0.361 60.937 61.300 -0.004 0.000 1.167 4029 I CB 1.393 39.372 38.000 -0.034 0.000 1.320 4029 I HN 0.629 nan 8.210 nan 0.000 0.458 4030 E N 7.276 127.474 120.200 -0.003 0.000 2.216 4030 E HA 0.348 4.698 4.350 -0.000 0.000 0.279 4030 E C -1.375 175.268 176.600 0.071 0.000 0.997 4030 E CA -0.747 55.686 56.400 0.054 0.000 0.817 4030 E CB 1.290 30.869 29.700 -0.202 0.000 1.096 4030 E HN 0.390 nan 8.360 nan 0.000 0.393 4031 L N 4.367 125.669 121.223 0.133 0.000 2.262 4031 L HA 0.366 4.706 4.340 -0.000 0.000 0.288 4031 L C 0.894 177.810 176.870 0.078 0.000 1.035 4031 L CA -0.156 54.726 54.840 0.069 0.000 0.820 4031 L CB 0.383 42.479 42.059 0.062 0.000 1.204 4031 L HN 0.702 nan 8.230 nan 0.000 0.424 4032 G N 2.317 111.135 108.800 0.029 0.000 2.614 4032 G HA2 0.206 4.166 3.960 -0.000 0.000 0.239 4032 G HA3 0.206 4.166 3.960 -0.000 0.000 0.239 4032 G C 0.941 175.860 174.900 0.032 0.000 1.240 4032 G CA -0.141 44.979 45.100 0.034 0.000 0.842 4032 G HN 0.717 nan 8.290 nan 0.000 0.584 4033 T N 2.405 116.988 114.554 0.048 0.000 2.665 4033 T HA -0.109 4.241 4.350 -0.000 0.000 0.268 4033 T C 0.040 174.746 174.700 0.010 0.000 1.035 4033 T CA 1.868 63.988 62.100 0.033 0.000 1.151 4033 T CB -0.669 68.227 68.868 0.047 0.000 0.862 4033 T HN 0.526 nan 8.240 nan 0.000 0.438 4034 P HA 0.010 nan 4.420 nan 0.000 0.219 4034 P C 1.737 179.025 177.300 -0.021 0.000 1.150 4034 P CA 0.728 63.822 63.100 -0.010 0.000 0.814 4034 P CB -0.129 31.562 31.700 -0.015 0.000 0.787 4035 L N -0.135 121.071 121.223 -0.029 0.000 2.056 4035 L HA -0.061 4.279 4.340 -0.000 0.000 0.207 4035 L C 2.479 179.338 176.870 -0.018 0.000 1.078 4035 L CA 1.574 56.395 54.840 -0.032 0.000 0.749 4035 L CB -1.294 40.739 42.059 -0.043 0.000 0.901 4035 L HN -0.205 nan 8.230 nan 0.000 0.433 4036 I N -0.562 120.002 120.570 -0.010 0.000 2.226 4036 I HA -0.296 3.873 4.170 -0.000 0.000 0.245 4036 I C 2.330 178.439 176.117 -0.013 0.000 1.100 4036 I CA 1.351 62.645 61.300 -0.010 0.000 1.374 4036 I CB -0.337 37.657 38.000 -0.010 0.000 1.057 4036 I HN 0.256 nan 8.210 nan 0.000 0.413 4037 K N 0.754 121.146 120.400 -0.013 0.000 2.155 4037 K HA -0.050 4.270 4.320 -0.000 0.000 0.203 4037 K C 2.214 178.806 176.600 -0.013 0.000 1.052 4037 K CA 1.221 57.501 56.287 -0.013 0.000 0.948 4037 K CB -0.129 32.365 32.500 -0.010 0.000 0.728 4037 K HN 0.293 nan 8.250 nan 0.000 0.448 4038 A N 1.433 124.245 122.820 -0.014 0.000 1.872 4038 A HA -0.113 4.206 4.320 -0.000 0.000 0.214 4038 A C 1.793 179.370 177.584 -0.013 0.000 1.187 4038 A CA 1.237 53.265 52.037 -0.014 0.000 0.614 4038 A CB -0.015 18.974 19.000 -0.018 0.000 0.826 4038 A HN 0.109 nan 8.150 nan 0.000 0.442 4039 E N -1.358 118.835 120.200 -0.013 0.000 2.389 4039 E HA 0.329 4.679 4.350 -0.000 0.000 0.199 4039 E C 1.018 177.613 176.600 -0.010 0.000 0.978 4039 E CA 0.709 57.103 56.400 -0.010 0.000 0.912 4039 E CB 0.350 30.044 29.700 -0.009 0.000 0.907 4039 E HN 0.706 nan 8.360 nan 0.000 0.494 4040 G N 1.106 109.899 108.800 -0.012 0.000 2.710 4040 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.668 4040 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.668 4040 G C 0.491 175.384 174.900 -0.013 0.000 1.320 4040 G CA -0.242 44.849 45.100 -0.013 0.000 0.860 4040 G HN 0.126 nan 8.290 nan 0.000 0.538 4041 L N 1.025 122.238 121.223 -0.016 0.000 2.353 4041 L HA -0.087 4.253 4.340 -0.000 0.000 0.220 4041 L C 3.190 180.056 176.870 -0.006 0.000 1.133 4041 L CA 2.021 56.851 54.840 -0.016 0.000 0.798 4041 L CB -0.610 41.434 42.059 -0.024 0.000 0.922 4041 L HN 0.874 nan 8.230 nan 0.000 0.445 4042 S N -0.809 114.888 115.700 -0.005 0.000 2.419 4042 S HA -0.196 4.274 4.470 -0.000 0.000 0.235 4042 S C 1.941 176.545 174.600 0.006 0.000 1.019 4042 S CA 1.284 59.484 58.200 -0.000 0.000 0.982 4042 S CB -0.806 62.393 63.200 -0.002 0.000 0.789 4042 S HN 0.290 nan 8.310 nan 0.000 0.490 4043 V N 1.562 121.479 119.914 0.006 0.000 2.515 4043 V HA -0.024 4.096 4.120 -0.000 0.000 0.250 4043 V C 2.100 178.208 176.094 0.024 0.000 1.058 4043 V CA 1.510 63.818 62.300 0.013 0.000 1.064 4043 V CB -0.523 31.304 31.823 0.007 0.000 0.675 4043 V HN 0.614 nan 8.190 nan 0.000 0.461 4044 I N -0.097 120.485 120.570 0.021 0.000 2.202 4044 I HA -0.207 3.963 4.170 -0.000 0.000 0.242 4044 I C 2.488 178.627 176.117 0.037 0.000 1.091 4044 I CA 2.033 63.352 61.300 0.033 0.000 1.368 4044 I CB -0.728 37.285 38.000 0.022 0.000 1.058 4044 I HN 0.298 nan 8.210 nan 0.000 0.410 4045 T N 0.836 115.405 114.554 0.024 0.000 2.746 4045 T HA -0.155 4.195 4.350 -0.000 0.000 0.267 4045 T C 2.072 176.787 174.700 0.024 0.000 1.039 4045 T CA 1.435 63.548 62.100 0.021 0.000 1.142 4045 T CB -0.346 68.529 68.868 0.011 0.000 0.866 4045 T HN 0.470 nan 8.240 nan 0.000 0.444 4046 A N 0.979 123.814 122.820 0.024 0.000 1.902 4046 A HA -0.041 4.279 4.320 -0.000 0.000 0.217 4046 A C 2.597 180.207 177.584 0.044 0.000 1.181 4046 A CA 1.345 53.396 52.037 0.024 0.000 0.623 4046 A CB -0.998 18.015 19.000 0.022 0.000 0.818 4046 A HN 0.355 nan 8.150 nan 0.000 0.443 4047 V N 0.079 120.037 119.914 0.073 0.000 2.358 4047 V HA -0.212 3.908 4.120 -0.000 0.000 0.246 4047 V C 2.567 178.751 176.094 0.149 0.000 1.047 4047 V CA 2.388 64.772 62.300 0.141 0.000 1.035 4047 V CB -0.576 31.319 31.823 0.120 0.000 0.658 4047 V HN 0.588 nan 8.190 nan 0.000 0.452 4048 K N 0.919 121.375 120.400 0.093 0.000 2.097 4048 K HA -0.175 4.145 4.320 -0.000 0.000 0.205 4048 K C 2.131 178.756 176.600 0.041 0.000 1.050 4048 K CA 1.610 57.945 56.287 0.080 0.000 0.938 4048 K CB -0.371 32.164 32.500 0.060 0.000 0.718 4048 K HN 0.396 nan 8.250 nan 0.000 0.442 4049 K N -0.581 119.829 120.400 0.016 0.000 2.057 4049 K HA -0.079 4.241 4.320 -0.000 0.000 0.207 4049 K C 1.740 178.299 176.600 -0.069 0.000 1.049 4049 K CA 1.393 57.670 56.287 -0.017 0.000 0.931 4049 K CB -0.200 32.291 32.500 -0.016 0.000 0.714 4049 K HN 0.192 nan 8.250 nan 0.000 0.440 4050 A N -0.010 122.741 122.820 -0.115 0.000 2.072 4050 A HA -0.035 4.285 4.320 -0.000 0.000 0.216 4050 A C 0.282 177.480 177.584 -0.643 0.000 1.156 4050 A CA 0.651 52.486 52.037 -0.337 0.000 0.701 4050 A CB -0.039 18.752 19.000 -0.348 0.000 0.816 4050 A HN 0.367 nan 8.150 nan 0.000 0.458 4051 H N -0.816 118.259 119.070 0.008 0.000 2.379 4051 H HA 0.180 4.736 4.556 -0.000 0.000 0.229 4051 H C -2.174 173.160 175.328 0.011 0.000 1.423 4051 H CA -1.283 54.769 56.048 0.007 0.000 1.375 4051 H CB 0.562 30.330 29.762 0.011 0.000 1.592 4051 H HN 0.349 nan 8.280 nan 0.000 0.507 4052 P HA -0.109 nan 4.420 nan 0.000 0.225 4052 P C 0.693 178.023 177.300 0.049 0.000 1.148 4052 P CA 0.981 64.106 63.100 0.041 0.000 0.779 4052 P CB 0.354 32.061 31.700 0.011 0.000 0.780 4053 D N -1.147 119.290 120.400 0.061 0.000 2.358 4053 D HA 0.068 4.707 4.640 -0.000 0.000 0.224 4053 D C 0.228 176.562 176.300 0.058 0.000 1.123 4053 D CA 0.023 54.052 54.000 0.049 0.000 0.833 4053 D CB 0.050 40.873 40.800 0.038 0.000 0.946 4053 D HN 0.029 nan 8.370 nan 0.000 0.505 4054 K N 0.633 121.079 120.400 0.078 0.000 2.422 4054 K HA 0.419 4.739 4.320 -0.000 0.000 0.251 4054 K C -0.081 176.563 176.600 0.074 0.000 0.933 4054 K CA -0.831 55.495 56.287 0.065 0.000 0.798 4054 K CB 2.648 35.180 32.500 0.054 0.000 1.238 4054 K HN 0.010 nan 8.250 nan 0.000 0.428 4055 I N 2.233 122.847 120.570 0.074 0.000 2.517 4055 I HA 0.024 4.194 4.170 -0.000 0.000 0.285 4055 I C 0.073 176.269 176.117 0.131 0.000 1.106 4055 I CA -0.442 60.921 61.300 0.104 0.000 1.402 4055 I CB 0.558 38.631 38.000 0.123 0.000 1.399 4055 I HN 0.009 nan 8.210 nan 0.000 0.535 4056 V N 7.989 127.987 119.914 0.140 0.000 2.383 4056 V HA 0.197 4.317 4.120 -0.000 0.000 0.275 4056 V C -0.309 175.919 176.094 0.223 0.000 1.036 4056 V CA -0.472 61.924 62.300 0.159 0.000 0.889 4056 V CB 1.180 33.076 31.823 0.121 0.000 0.985 4056 V HN 0.398 nan 8.190 nan 0.000 0.459 4057 F N 5.203 125.189 119.950 0.059 0.000 2.361 4057 F HA 0.717 5.244 4.527 -0.000 0.000 0.364 4057 F C 0.432 176.249 175.800 0.029 0.000 1.117 4057 F CA -0.885 57.149 58.000 0.057 0.000 1.071 4057 F CB 0.877 39.914 39.000 0.063 0.000 1.188 4057 F HN 0.521 nan 8.300 nan 0.000 0.464 4058 A N 4.806 127.616 122.820 -0.016 0.000 2.279 4058 A HA 0.249 4.569 4.320 -0.000 0.000 0.306 4058 A C -0.247 177.275 177.584 -0.103 0.000 1.300 4058 A CA -0.551 51.474 52.037 -0.019 0.000 0.925 4058 A CB -0.100 18.851 19.000 -0.082 0.000 1.152 4058 A HN 0.645 nan 8.150 nan 0.000 0.544 4059 D N 3.924 124.381 120.400 0.095 0.000 2.608 4059 D HA 0.120 4.760 4.640 -0.000 0.000 0.224 4059 D C 1.109 177.418 176.300 0.014 0.000 1.123 4059 D CA -0.072 53.993 54.000 0.109 0.000 1.030 4059 D CB 0.129 41.073 40.800 0.241 0.000 1.093 4059 D HN 0.445 nan 8.370 nan 0.000 0.497 4060 M N 0.620 120.178 119.600 -0.071 0.000 2.229 4060 M HA -0.078 4.402 4.480 -0.000 0.000 0.264 4060 M C 0.921 177.195 176.300 -0.042 0.000 1.063 4060 M CA 0.653 55.910 55.300 -0.072 0.000 1.114 4060 M CB -0.490 32.032 32.600 -0.131 0.000 1.387 4060 M HN 0.237 nan 8.290 nan 0.000 0.420 4061 K N 1.357 121.737 120.400 -0.033 0.000 3.148 4061 K HA -0.119 4.201 4.320 -0.000 0.000 0.267 4061 K C -0.551 176.034 176.600 -0.025 0.000 0.996 4061 K CA 0.264 56.548 56.287 -0.005 0.000 0.737 4061 K CB -1.961 30.557 32.500 0.030 0.000 1.308 4061 K HN 0.356 nan 8.250 nan 0.000 0.470 4062 T N 1.103 115.625 114.554 -0.054 0.000 2.908 4062 T HA -0.018 4.332 4.350 -0.000 0.000 0.301 4062 T C 1.248 175.927 174.700 -0.035 0.000 1.019 4062 T CA 0.066 62.133 62.100 -0.055 0.000 1.152 4062 T CB 0.624 69.444 68.868 -0.081 0.000 0.966 4062 T HN 0.184 nan 8.240 nan 0.000 0.540 4063 M N 1.507 121.090 119.600 -0.028 0.000 2.338 4063 M HA 0.310 4.790 4.480 -0.000 0.000 0.276 4063 M C 0.006 176.294 176.300 -0.019 0.000 1.057 4063 M CA 0.209 55.498 55.300 -0.019 0.000 1.079 4063 M CB -0.002 32.590 32.600 -0.013 0.000 1.547 4063 M HN 0.673 nan 8.290 nan 0.000 0.549 4064 D N -1.240 119.145 120.400 -0.024 0.000 2.623 4064 D HA 0.556 5.195 4.640 -0.000 0.000 0.241 4064 D C -0.871 175.412 176.300 -0.027 0.000 1.241 4064 D CA 0.565 54.552 54.000 -0.022 0.000 0.788 4064 D CB 1.394 42.184 40.800 -0.017 0.000 1.413 4064 D HN 0.149 nan 8.370 nan 0.000 0.429 4065 A N 0.987 123.794 122.820 -0.023 0.000 2.578 4065 A HA -0.010 4.310 4.320 -0.000 0.000 0.298 4065 A C 1.492 179.055 177.584 -0.034 0.000 1.472 4065 A CA 1.701 53.724 52.037 -0.024 0.000 0.734 4065 A CB -2.108 16.877 19.000 -0.025 0.000 1.091 4065 A HN 0.965 nan 8.150 nan 0.000 0.426 4066 G N -0.488 108.293 108.800 -0.032 0.000 2.476 4066 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.218 4066 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.218 4066 G C 1.205 176.078 174.900 -0.044 0.000 1.164 4066 G CA 1.437 46.512 45.100 -0.042 0.000 0.768 4066 G HN 0.940 nan 8.290 nan 0.000 0.560 4067 E N -0.349 119.840 120.200 -0.018 0.000 2.077 4067 E HA -0.114 4.236 4.350 -0.000 0.000 0.193 4067 E C 2.417 179.012 176.600 -0.009 0.000 0.989 4067 E CA 0.918 57.320 56.400 0.003 0.000 0.800 4067 E CB -0.197 29.514 29.700 0.018 0.000 0.746 4067 E HN 0.314 nan 8.360 nan 0.000 0.452 4068 L N 1.584 122.794 121.223 -0.021 0.000 1.994 4068 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 4068 L C 1.979 178.809 176.870 -0.066 0.000 1.071 4068 L CA 1.967 56.791 54.840 -0.028 0.000 0.745 4068 L CB -0.464 41.580 42.059 -0.024 0.000 0.892 4068 L HN 0.122 nan 8.230 nan 0.000 0.431 4069 E N -0.400 119.747 120.200 -0.090 0.000 2.110 4069 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 4069 E C 2.107 178.566 176.600 -0.235 0.000 0.988 4069 E CA 1.121 57.441 56.400 -0.134 0.000 0.804 4069 E CB -0.274 29.355 29.700 -0.120 0.000 0.745 4069 E HN 0.678 nan 8.360 nan 0.000 0.458 4070 A N 1.807 124.463 122.820 -0.274 0.000 1.873 4070 A HA -0.209 4.111 4.320 -0.000 0.000 0.215 4070 A C 1.785 179.022 177.584 -0.578 0.000 1.186 4070 A CA 1.628 53.329 52.037 -0.560 0.000 0.616 4070 A CB -0.342 18.436 19.000 -0.369 0.000 0.823 4070 A HN 0.080 nan 8.150 nan 0.000 0.442 4071 D N 0.367 120.669 120.400 -0.163 0.000 2.104 4071 D HA -0.178 4.462 4.640 -0.000 0.000 0.194 4071 D C 1.979 178.223 176.300 -0.093 0.000 0.994 4071 D CA 1.866 55.863 54.000 -0.005 0.000 0.830 4071 D CB -0.473 40.385 40.800 0.095 0.000 0.959 4071 D HN 0.706 nan 8.370 nan 0.000 0.452 4072 I N -1.438 119.066 120.570 -0.110 0.000 2.394 4072 I HA -0.083 4.086 4.170 -0.000 0.000 0.251 4072 I C 2.238 178.286 176.117 -0.115 0.000 1.136 4072 I CA 1.218 62.464 61.300 -0.090 0.000 1.425 4072 I CB -0.335 37.623 38.000 -0.071 0.000 1.079 4072 I HN -0.158 nan 8.210 nan 0.000 0.425 4073 A N 1.658 124.353 122.820 -0.208 0.000 1.873 4073 A HA -0.048 4.272 4.320 -0.000 0.000 0.215 4073 A C 2.183 179.711 177.584 -0.093 0.000 1.186 4073 A CA 1.328 53.244 52.037 -0.201 0.000 0.616 4073 A CB -1.203 17.595 19.000 -0.336 0.000 0.823 4073 A HN 0.513 nan 8.150 nan 0.000 0.442 4074 F N -0.002 119.869 119.950 -0.131 0.000 2.134 4074 F HA -0.182 4.345 4.527 -0.000 0.000 0.299 4074 F C 2.431 178.116 175.800 -0.192 0.000 1.097 4074 F CA 1.478 59.373 58.000 -0.177 0.000 1.264 4074 F CB -0.041 38.787 39.000 -0.286 0.000 1.001 4074 F HN 0.190 nan 8.300 nan 0.000 0.479 4075 K N 0.991 121.381 120.400 -0.016 0.000 2.147 4075 K HA -0.135 4.185 4.320 -0.000 0.000 0.205 4075 K C 1.983 178.574 176.600 -0.014 0.000 1.049 4075 K CA 1.072 57.330 56.287 -0.049 0.000 0.936 4075 K CB -0.181 32.288 32.500 -0.053 0.000 0.722 4075 K HN 0.197 nan 8.250 nan 0.000 0.446 4076 A N -0.120 122.695 122.820 -0.008 0.000 2.168 4076 A HA 0.131 4.451 4.320 -0.000 0.000 0.215 4076 A C 1.413 179.007 177.584 0.017 0.000 1.152 4076 A CA 1.131 53.167 52.037 -0.001 0.000 0.716 4076 A CB -0.270 18.723 19.000 -0.012 0.000 0.794 4076 A HN 0.585 nan 8.150 nan 0.000 0.465 4077 G N -2.759 106.061 108.800 0.034 0.000 2.205 4077 G HA2 0.217 4.177 3.960 -0.000 0.000 0.180 4077 G HA3 0.217 4.177 3.960 -0.000 0.000 0.180 4077 G C 0.348 175.294 174.900 0.077 0.000 1.004 4077 G CA 0.027 45.155 45.100 0.046 0.000 0.670 4077 G HN 1.396 nan 8.290 nan 0.000 0.496 4078 A N 0.305 123.192 122.820 0.111 0.000 2.407 4078 A HA 0.584 4.904 4.320 -0.000 0.000 0.248 4078 A C 0.983 178.698 177.584 0.219 0.000 1.082 4078 A CA 0.779 52.906 52.037 0.150 0.000 0.785 4078 A CB 0.372 19.436 19.000 0.107 0.000 1.020 4078 A HN 0.164 nan 8.150 nan 0.000 0.489 4079 D N 0.444 120.941 120.400 0.163 0.000 2.380 4079 D HA 0.205 4.845 4.640 -0.000 0.000 0.212 4079 D C -0.018 176.370 176.300 0.147 0.000 1.021 4079 D CA 0.883 54.944 54.000 0.102 0.000 0.884 4079 D CB 0.302 41.153 40.800 0.085 0.000 1.001 4079 D HN 0.440 nan 8.370 nan 0.000 0.506 4080 L N 0.723 122.048 121.223 0.171 0.000 2.409 4080 L HA 0.465 4.805 4.340 -0.000 0.000 0.262 4080 L C -0.749 176.023 176.870 -0.164 0.000 0.992 4080 L CA -1.094 53.778 54.840 0.053 0.000 0.817 4080 L CB 2.938 44.977 42.059 -0.033 0.000 1.350 4080 L HN -0.259 nan 8.230 nan 0.000 0.411 4081 V N -1.815 117.940 119.914 -0.264 0.000 2.925 4081 V HA 0.806 4.926 4.120 -0.000 0.000 0.311 4081 V C -0.265 175.554 176.094 -0.459 0.000 1.104 4081 V CA -0.559 61.484 62.300 -0.428 0.000 0.954 4081 V CB 1.817 33.356 31.823 -0.473 0.000 1.022 4081 V HN 0.817 nan 8.190 nan 0.000 0.427 4082 T N 0.610 114.909 114.554 -0.425 0.000 2.867 4082 T HA 0.830 5.180 4.350 -0.000 0.000 0.282 4082 T C -0.458 174.147 174.700 -0.157 0.000 1.000 4082 T CA -0.672 61.265 62.100 -0.272 0.000 1.042 4082 T CB 1.525 70.304 68.868 -0.147 0.000 0.973 4082 T HN 1.000 nan 8.240 nan 0.000 0.465 4083 V N 3.493 123.342 119.914 -0.108 0.000 2.735 4083 V HA 0.409 4.529 4.120 -0.000 0.000 0.310 4083 V C 0.123 176.201 176.094 -0.027 0.000 1.061 4083 V CA -1.174 61.086 62.300 -0.068 0.000 0.913 4083 V CB 1.859 33.642 31.823 -0.065 0.000 1.005 4083 V HN 0.892 nan 8.190 nan 0.000 0.428 4084 L N 2.788 124.004 121.223 -0.011 0.000 2.416 4084 L HA 0.282 4.622 4.340 -0.000 0.000 0.272 4084 L C 1.772 178.649 176.870 0.011 0.000 1.161 4084 L CA 0.465 55.312 54.840 0.012 0.000 0.845 4084 L CB 0.723 42.788 42.059 0.011 0.000 1.119 4084 L HN 0.900 nan 8.230 nan 0.000 0.464 4085 G N 0.551 109.365 108.800 0.024 0.000 2.471 4085 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.219 4085 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.219 4085 G C 1.371 176.280 174.900 0.015 0.000 1.125 4085 G CA 0.797 45.910 45.100 0.022 0.000 0.775 4085 G HN 0.718 nan 8.290 nan 0.000 0.548 4086 S N -0.052 115.656 115.700 0.013 0.000 2.603 4086 S HA 0.572 5.041 4.470 -0.000 0.000 0.220 4086 S C 1.215 175.817 174.600 0.003 0.000 0.967 4086 S CA 0.271 58.476 58.200 0.008 0.000 0.920 4086 S CB 0.121 63.325 63.200 0.007 0.000 0.773 4086 S HN 0.545 nan 8.310 nan 0.000 0.529 4087 A N 1.607 124.428 122.820 0.001 0.000 2.313 4087 A HA 0.443 4.763 4.320 -0.000 0.000 0.261 4087 A C 0.092 177.674 177.584 -0.002 0.000 1.090 4087 A CA -0.443 51.592 52.037 -0.004 0.000 0.807 4087 A CB -0.146 18.849 19.000 -0.009 0.000 1.055 4087 A HN 0.400 nan 8.150 nan 0.000 0.492 4088 D N -0.541 119.857 120.400 -0.004 0.000 2.423 4088 D HA 0.134 4.774 4.640 -0.000 0.000 0.238 4088 D C 0.397 176.696 176.300 -0.002 0.000 1.142 4088 D CA 0.135 54.133 54.000 -0.002 0.000 0.884 4088 D CB 0.609 41.407 40.800 -0.003 0.000 1.199 4088 D HN 0.444 nan 8.370 nan 0.000 0.438 4089 D N 0.541 120.941 120.400 0.000 0.000 2.158 4089 D HA -0.179 4.461 4.640 -0.000 0.000 0.197 4089 D C 2.008 178.308 176.300 0.000 0.000 0.995 4089 D CA 1.434 55.435 54.000 0.002 0.000 0.846 4089 D CB -0.322 40.480 40.800 0.003 0.000 0.941 4089 D HN 0.444 nan 8.370 nan 0.000 0.456 4090 S N -0.815 114.884 115.700 -0.001 0.000 2.402 4090 S HA -0.123 4.346 4.470 -0.000 0.000 0.229 4090 S C 2.011 176.609 174.600 -0.003 0.000 1.021 4090 S CA 1.321 59.521 58.200 -0.001 0.000 0.974 4090 S CB -0.595 62.604 63.200 -0.001 0.000 0.800 4090 S HN 0.120 nan 8.310 nan 0.000 0.484 4091 T N 2.643 117.193 114.554 -0.007 0.000 2.812 4091 T HA 0.191 4.541 4.350 -0.000 0.000 0.264 4091 T C 1.712 176.404 174.700 -0.014 0.000 1.042 4091 T CA 1.286 63.378 62.100 -0.012 0.000 1.140 4091 T CB -0.408 68.451 68.868 -0.015 0.000 0.870 4091 T HN 0.387 nan 8.240 nan 0.000 0.445 4092 I N 1.324 121.888 120.570 -0.011 0.000 2.252 4092 I HA -0.155 4.014 4.170 -0.000 0.000 0.245 4092 I C 2.909 179.024 176.117 -0.003 0.000 1.102 4092 I CA 1.029 62.323 61.300 -0.011 0.000 1.385 4092 I CB -0.456 37.541 38.000 -0.006 0.000 1.064 4092 I HN 0.188 nan 8.210 nan 0.000 0.414 4093 A N 0.947 123.768 122.820 0.001 0.000 1.933 4093 A HA -0.122 4.197 4.320 -0.000 0.000 0.218 4093 A C 2.429 180.019 177.584 0.010 0.000 1.175 4093 A CA 1.859 53.900 52.037 0.007 0.000 0.628 4093 A CB -1.358 17.645 19.000 0.006 0.000 0.814 4093 A HN 0.462 nan 8.150 nan 0.000 0.444 4094 G N -0.566 108.237 108.800 0.005 0.000 2.418 4094 G HA2 0.019 3.979 3.960 -0.000 0.000 0.217 4094 G HA3 0.019 3.979 3.960 -0.000 0.000 0.217 4094 G C 1.719 176.630 174.900 0.018 0.000 1.158 4094 G CA 1.393 46.498 45.100 0.008 0.000 0.771 4094 G HN 0.772 nan 8.290 nan 0.000 0.545 4095 A N 0.149 122.972 122.820 0.006 0.000 1.898 4095 A HA 0.110 4.429 4.320 -0.000 0.000 0.216 4095 A C 2.585 180.210 177.584 0.069 0.000 1.181 4095 A CA 1.713 53.755 52.037 0.009 0.000 0.620 4095 A CB -0.627 18.351 19.000 -0.037 0.000 0.819 4095 A HN 0.241 nan 8.150 nan 0.000 0.442 4096 V N 0.478 120.420 119.914 0.047 0.000 2.407 4096 V HA -0.277 3.843 4.120 -0.000 0.000 0.248 4096 V C 2.542 178.674 176.094 0.064 0.000 1.055 4096 V CA 2.380 64.715 62.300 0.057 0.000 1.049 4096 V CB -0.663 31.178 31.823 0.031 0.000 0.662 4096 V HN 0.714 nan 8.190 nan 0.000 0.455 4097 K N 0.432 120.861 120.400 0.049 0.000 2.057 4097 K HA -0.182 4.137 4.320 -0.000 0.000 0.207 4097 K C 2.179 178.811 176.600 0.053 0.000 1.049 4097 K CA 1.633 57.940 56.287 0.035 0.000 0.931 4097 K CB -0.324 32.189 32.500 0.022 0.000 0.714 4097 K HN 0.417 nan 8.250 nan 0.000 0.440 4098 A N 1.019 123.909 122.820 0.116 0.000 1.933 4098 A HA -0.071 4.249 4.320 -0.000 0.000 0.218 4098 A C 2.325 180.104 177.584 0.326 0.000 1.175 4098 A CA 1.764 53.935 52.037 0.223 0.000 0.628 4098 A CB -0.759 18.415 19.000 0.291 0.000 0.814 4098 A HN 0.499 nan 8.150 nan 0.000 0.444 4099 A N -1.161 121.863 122.820 0.340 0.000 1.902 4099 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 4099 A C 2.206 179.778 177.584 -0.019 0.000 1.181 4099 A CA 1.799 53.939 52.037 0.172 0.000 0.623 4099 A CB -0.526 18.591 19.000 0.196 0.000 0.818 4099 A HN 0.505 nan 8.150 nan 0.000 0.443 4100 Q N -0.142 119.660 119.800 0.005 0.000 2.084 4100 Q HA -0.139 4.200 4.340 -0.000 0.000 0.202 4100 Q C 2.192 178.145 176.000 -0.078 0.000 0.978 4100 Q CA 1.854 57.637 55.803 -0.033 0.000 0.844 4100 Q CB -0.452 28.277 28.738 -0.016 0.000 0.898 4100 Q HN 0.572 nan 8.270 nan 0.000 0.426 4101 A N -0.116 122.633 122.820 -0.118 0.000 2.015 4101 A HA -0.136 4.184 4.320 -0.000 0.000 0.219 4101 A C 1.367 178.738 177.584 -0.355 0.000 1.163 4101 A CA 1.129 53.021 52.037 -0.243 0.000 0.646 4101 A CB -0.421 18.387 19.000 -0.321 0.000 0.806 4101 A HN 0.415 nan 8.150 nan 0.000 0.448 4102 H N -1.670 117.340 119.070 -0.100 0.000 2.594 4102 H HA 0.098 4.654 4.556 -0.000 0.000 0.279 4102 H C 0.383 175.571 175.328 -0.233 0.000 1.042 4102 H CA 0.267 56.211 56.048 -0.174 0.000 1.177 4102 H CB -0.048 29.557 29.762 -0.262 0.000 1.524 4102 H HN 0.588 nan 8.280 nan 0.000 0.537 4103 N N 1.301 119.937 118.700 -0.107 0.000 2.727 4103 N HA -0.206 4.534 4.740 -0.000 0.000 0.249 4103 N C -0.609 174.804 175.510 -0.162 0.000 1.048 4103 N CA 0.720 53.708 53.050 -0.103 0.000 0.714 4103 N CB -0.616 37.833 38.487 -0.064 0.000 0.959 4103 N HN 0.428 nan 8.380 nan 0.000 0.544 4104 K N -1.419 118.812 120.400 -0.282 0.000 2.082 4104 K HA 0.853 5.173 4.320 -0.000 0.000 0.242 4104 K C 0.286 176.766 176.600 -0.200 0.000 1.070 4104 K CA -0.554 55.510 56.287 -0.372 0.000 0.892 4104 K CB 1.156 33.089 32.500 -0.946 0.000 1.417 4104 K HN 0.117 nan 8.250 nan 0.000 0.541 4105 G N -0.129 108.620 108.800 -0.086 0.000 2.690 4105 G HA2 0.533 4.493 3.960 -0.000 0.000 0.291 4105 G HA3 0.533 4.493 3.960 -0.000 0.000 0.291 4105 G C -1.719 173.254 174.900 0.122 0.000 1.403 4105 G CA -0.426 44.704 45.100 0.050 0.000 0.864 4105 G HN 0.208 nan 8.290 nan 0.000 0.480 4106 V N 0.302 120.234 119.914 0.032 0.000 2.459 4106 V HA 0.585 4.705 4.120 -0.000 0.000 0.295 4106 V C -0.295 175.669 176.094 -0.215 0.000 1.029 4106 V CA -0.643 61.621 62.300 -0.058 0.000 0.874 4106 V CB 1.646 33.458 31.823 -0.018 0.000 0.985 4106 V HN 0.549 nan 8.190 nan 0.000 0.438 4107 V N 5.365 125.078 119.914 -0.334 0.000 2.448 4107 V HA 0.414 4.534 4.120 -0.000 0.000 0.295 4107 V C -0.182 175.778 176.094 -0.222 0.000 1.025 4107 V CA -0.641 61.383 62.300 -0.460 0.000 0.859 4107 V CB 2.014 33.466 31.823 -0.619 0.000 0.988 4107 V HN 0.599 nan 8.190 nan 0.000 0.431 4108 V N 3.959 123.798 119.914 -0.125 0.000 2.385 4108 V HA 0.266 4.386 4.120 -0.000 0.000 0.269 4108 V C 0.099 176.214 176.094 0.034 0.000 1.043 4108 V CA -0.396 61.884 62.300 -0.033 0.000 0.906 4108 V CB 1.481 33.302 31.823 -0.004 0.000 0.995 4108 V HN 0.861 nan 8.190 nan 0.000 0.467 4109 D N 4.722 125.157 120.400 0.058 0.000 2.339 4109 D HA 0.200 4.840 4.640 -0.000 0.000 0.241 4109 D C 0.635 177.009 176.300 0.123 0.000 1.183 4109 D CA -0.098 53.983 54.000 0.135 0.000 0.859 4109 D CB 1.375 42.276 40.800 0.167 0.000 1.067 4109 D HN 0.469 nan 8.370 nan 0.000 0.484 4110 L N 5.048 126.355 121.223 0.141 0.000 2.645 4110 L HA 0.224 4.564 4.340 -0.000 0.000 0.234 4110 L C 1.444 178.366 176.870 0.087 0.000 1.165 4110 L CA -0.363 54.538 54.840 0.101 0.000 0.944 4110 L CB -0.332 41.785 42.059 0.096 0.000 1.149 4110 L HN 0.405 nan 8.230 nan 0.000 0.446 4111 I N 0.917 121.545 120.570 0.097 0.000 2.845 4111 I HA -0.035 4.135 4.170 -0.000 0.000 0.296 4111 I C 1.470 177.579 176.117 -0.012 0.000 1.216 4111 I CA 1.282 62.578 61.300 -0.007 0.000 1.438 4111 I CB 0.520 38.458 38.000 -0.103 0.000 1.342 4111 I HN 0.472 nan 8.210 nan 0.000 0.577 4112 G N 6.539 115.322 108.800 -0.028 0.000 2.184 4112 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.264 4112 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.264 4112 G C 0.240 175.143 174.900 0.004 0.000 0.975 4112 G CA 0.265 45.356 45.100 -0.014 0.000 0.642 4112 G HN 0.599 nan 8.290 nan 0.000 0.536 4113 I N 0.926 121.505 120.570 0.015 0.000 2.395 4113 I HA 0.229 4.399 4.170 -0.000 0.000 0.289 4113 I C 1.515 177.642 176.117 0.017 0.000 1.023 4113 I CA -0.093 61.217 61.300 0.017 0.000 1.350 4113 I CB 1.439 39.453 38.000 0.023 0.000 1.409 4113 I HN 0.297 nan 8.210 nan 0.000 0.507 4114 E N 3.709 123.916 120.200 0.012 0.000 2.047 4114 E HA -0.206 4.144 4.350 -0.000 0.000 0.191 4114 E C 0.400 177.004 176.600 0.008 0.000 0.987 4114 E CA 1.026 57.433 56.400 0.011 0.000 0.799 4114 E CB 0.309 30.013 29.700 0.008 0.000 0.752 4114 E HN 0.587 nan 8.360 nan 0.000 0.449 4115 D N -0.014 120.390 120.400 0.006 0.000 2.505 4115 D HA 0.095 4.735 4.640 -0.000 0.000 0.242 4115 D C 0.158 176.459 176.300 0.001 0.000 1.136 4115 D CA -0.118 53.883 54.000 0.001 0.000 0.954 4115 D CB 0.517 41.316 40.800 -0.001 0.000 1.002 4115 D HN 0.026 nan 8.370 nan 0.000 0.512 4116 K N 1.184 121.585 120.400 0.002 0.000 2.097 4116 K HA -0.086 4.234 4.320 -0.000 0.000 0.205 4116 K C 1.867 178.461 176.600 -0.011 0.000 1.050 4116 K CA 1.101 57.391 56.287 0.005 0.000 0.938 4116 K CB 0.146 32.653 32.500 0.012 0.000 0.718 4116 K HN 0.351 nan 8.250 nan 0.000 0.442 4117 A N 1.118 123.920 122.820 -0.030 0.000 1.883 4117 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 4117 A C 2.257 179.828 177.584 -0.020 0.000 1.186 4117 A CA 2.122 54.133 52.037 -0.043 0.000 0.624 4117 A CB -1.016 17.953 19.000 -0.052 0.000 0.822 4117 A HN 0.239 nan 8.150 nan 0.000 0.444 4118 T N -0.804 113.743 114.554 -0.011 0.000 2.708 4118 T HA -0.131 4.219 4.350 -0.000 0.000 0.266 4118 T C 2.145 176.847 174.700 0.004 0.000 1.037 4118 T CA 1.728 63.826 62.100 -0.003 0.000 1.146 4118 T CB -0.224 68.643 68.868 -0.002 0.000 0.865 4118 T HN 0.440 nan 8.240 nan 0.000 0.435 4119 R N 1.642 122.146 120.500 0.007 0.000 2.115 4119 R HA 0.150 4.490 4.340 -0.000 0.000 0.230 4119 R C 2.319 178.632 176.300 0.021 0.000 1.111 4119 R CA 1.455 57.564 56.100 0.014 0.000 0.976 4119 R CB -0.993 29.317 30.300 0.017 0.000 0.870 4119 R HN 0.358 nan 8.270 nan 0.000 0.445 4120 A N 0.336 123.168 122.820 0.021 0.000 1.883 4120 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 4120 A C 2.068 179.674 177.584 0.036 0.000 1.186 4120 A CA 1.701 53.759 52.037 0.035 0.000 0.624 4120 A CB -0.536 18.477 19.000 0.022 0.000 0.822 4120 A HN 0.526 nan 8.150 nan 0.000 0.444 4121 Q N -0.600 119.214 119.800 0.023 0.000 2.084 4121 Q HA -0.195 4.145 4.340 -0.000 0.000 0.202 4121 Q C 2.018 178.033 176.000 0.025 0.000 0.978 4121 Q CA 1.587 57.405 55.803 0.025 0.000 0.844 4121 Q CB -0.213 28.534 28.738 0.015 0.000 0.898 4121 Q HN 0.779 nan 8.270 nan 0.000 0.426 4122 E N 0.248 120.460 120.200 0.020 0.000 2.051 4122 E HA -0.169 4.181 4.350 -0.000 0.000 0.192 4122 E C 2.177 178.790 176.600 0.021 0.000 0.991 4122 E CA 1.720 58.131 56.400 0.018 0.000 0.799 4122 E CB -0.144 29.564 29.700 0.014 0.000 0.748 4122 E HN 0.351 nan 8.360 nan 0.000 0.449 4123 V N -0.046 119.883 119.914 0.025 0.000 2.871 4123 V HA -0.039 4.081 4.120 -0.000 0.000 0.256 4123 V C 2.214 178.327 176.094 0.032 0.000 1.082 4123 V CA 1.411 63.726 62.300 0.025 0.000 1.105 4123 V CB -0.317 31.520 31.823 0.024 0.000 0.713 4123 V HN 0.017 nan 8.190 nan 0.000 0.473 4124 R N 2.240 122.766 120.500 0.043 0.000 2.115 4124 R HA 0.158 4.498 4.340 -0.000 0.000 0.230 4124 R C 2.009 178.335 176.300 0.042 0.000 1.111 4124 R CA 1.856 57.989 56.100 0.055 0.000 0.976 4124 R CB -1.163 29.177 30.300 0.068 0.000 0.870 4124 R HN 0.536 nan 8.270 nan 0.000 0.445 4125 A N -0.057 122.783 122.820 0.033 0.000 2.209 4125 A HA 0.095 4.415 4.320 -0.000 0.000 0.212 4125 A C 1.659 179.257 177.584 0.022 0.000 1.158 4125 A CA 0.669 52.722 52.037 0.027 0.000 0.742 4125 A CB -0.297 18.716 19.000 0.022 0.000 0.790 4125 A HN 0.359 nan 8.150 nan 0.000 0.472 4126 L N -1.953 119.283 121.223 0.022 0.000 2.640 4126 L HA 0.285 4.625 4.340 -0.000 0.000 0.230 4126 L C 1.499 178.381 176.870 0.020 0.000 1.123 4126 L CA 0.602 55.453 54.840 0.018 0.000 0.900 4126 L CB 0.275 42.342 42.059 0.014 0.000 1.146 4126 L HN 0.515 nan 8.230 nan 0.000 0.484 4127 G N 0.069 108.885 108.800 0.026 0.000 2.168 4127 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.197 4127 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.197 4127 G C 0.369 175.288 174.900 0.030 0.000 0.997 4127 G CA -0.181 44.936 45.100 0.029 0.000 0.658 4127 G HN 0.386 nan 8.290 nan 0.000 0.513 4128 A N 0.485 123.321 122.820 0.027 0.000 2.511 4128 A HA 0.588 4.908 4.320 -0.000 0.000 0.242 4128 A C 1.596 179.207 177.584 0.046 0.000 1.069 4128 A CA 0.951 52.994 52.037 0.011 0.000 0.763 4128 A CB 0.446 19.448 19.000 0.003 0.000 1.001 4128 A HN 0.164 nan 8.150 nan 0.000 0.498 4129 K N 0.950 121.368 120.400 0.030 0.000 2.057 4129 K HA -0.009 4.311 4.320 -0.000 0.000 0.207 4129 K C 0.126 176.921 176.600 0.325 0.000 1.049 4129 K CA 1.536 57.916 56.287 0.154 0.000 0.931 4129 K CB -0.551 32.057 32.500 0.180 0.000 0.714 4129 K HN 0.824 nan 8.250 nan 0.000 0.440 4130 F N -2.512 117.492 119.950 0.089 0.000 2.773 4130 F HA 0.439 4.966 4.527 -0.000 0.000 0.314 4130 F C -0.843 175.036 175.800 0.131 0.000 1.160 4130 F CA -2.070 55.998 58.000 0.113 0.000 0.920 4130 F CB 0.873 39.939 39.000 0.110 0.000 1.323 4130 F HN -0.249 nan 8.300 nan 0.000 0.457 4131 V N -1.230 118.906 119.914 0.370 0.000 2.815 4131 V HA 0.701 4.821 4.120 -0.000 0.000 0.314 4131 V C -0.914 175.401 176.094 0.367 0.000 1.064 4131 V CA -0.684 61.762 62.300 0.244 0.000 0.952 4131 V CB 1.770 33.710 31.823 0.194 0.000 1.020 4131 V HN 1.056 nan 8.190 nan 0.000 0.439 4132 E N 3.749 124.111 120.200 0.270 0.000 2.092 4132 E HA 0.376 4.726 4.350 -0.000 0.000 0.271 4132 E C -0.701 176.064 176.600 0.275 0.000 0.919 4132 E CA -0.871 55.708 56.400 0.298 0.000 0.760 4132 E CB 1.232 31.076 29.700 0.241 0.000 1.106 4132 E HN 0.732 nan 8.360 nan 0.000 0.408 4133 M N 4.590 124.373 119.600 0.304 0.000 2.455 4133 M HA 0.110 4.590 4.480 -0.000 0.000 0.331 4133 M C -0.544 175.930 176.300 0.289 0.000 1.481 4133 M CA 0.328 55.777 55.300 0.249 0.000 1.362 4133 M CB -0.637 32.104 32.600 0.235 0.000 1.564 4133 M HN 0.498 nan 8.290 nan 0.000 0.458 4134 H N 1.494 120.647 119.070 0.138 0.000 2.489 4134 H HA 0.698 5.253 4.556 -0.000 0.000 0.343 4134 H C -1.278 174.116 175.328 0.109 0.000 1.086 4134 H CA -0.682 55.439 56.048 0.122 0.000 1.198 4134 H CB 1.391 31.219 29.762 0.109 0.000 1.490 4134 H HN 0.710 nan 8.280 nan 0.000 0.504 4135 A N 4.026 126.935 122.820 0.149 0.000 2.304 4135 A HA 0.498 4.818 4.320 -0.000 0.000 0.314 4135 A C 0.426 177.842 177.584 -0.280 0.000 1.187 4135 A CA -0.144 51.866 52.037 -0.044 0.000 0.810 4135 A CB 0.924 20.034 19.000 0.184 0.000 1.183 4135 A HN 0.843 nan 8.150 nan 0.000 0.487 4136 G N 0.425 108.968 108.800 -0.429 0.000 2.683 4136 G HA2 0.384 4.343 3.960 -0.000 0.000 0.260 4136 G HA3 0.384 4.343 3.960 -0.000 0.000 0.260 4136 G C 0.895 175.676 174.900 -0.197 0.000 1.238 4136 G CA -0.587 44.310 45.100 -0.340 0.000 0.934 4136 G HN 0.707 nan 8.290 nan 0.000 0.534 4137 L N -0.448 120.714 121.223 -0.101 0.000 2.093 4137 L HA -0.064 4.276 4.340 -0.000 0.000 0.208 4137 L C 2.358 179.159 176.870 -0.116 0.000 1.085 4137 L CA 1.084 55.870 54.840 -0.090 0.000 0.755 4137 L CB -0.346 41.703 42.059 -0.017 0.000 0.904 4137 L HN 0.421 nan 8.230 nan 0.000 0.435 4138 D N 0.027 120.370 120.400 -0.095 0.000 2.117 4138 D HA -0.215 4.425 4.640 -0.000 0.000 0.198 4138 D C 2.040 178.278 176.300 -0.103 0.000 0.982 4138 D CA 1.231 55.184 54.000 -0.079 0.000 0.828 4138 D CB 0.050 40.817 40.800 -0.055 0.000 0.967 4138 D HN 0.418 nan 8.370 nan 0.000 0.464 4139 E N 0.731 120.847 120.200 -0.139 0.000 2.072 4139 E HA -0.188 4.162 4.350 -0.000 0.000 0.191 4139 E C 1.895 178.342 176.600 -0.256 0.000 0.985 4139 E CA 0.832 57.149 56.400 -0.138 0.000 0.801 4139 E CB 0.107 29.733 29.700 -0.122 0.000 0.750 4139 E HN 0.277 nan 8.360 nan 0.000 0.452 4140 Q N -0.281 119.226 119.800 -0.489 0.000 2.224 4140 Q HA -0.080 4.260 4.340 -0.000 0.000 0.203 4140 Q C 2.024 177.849 176.000 -0.291 0.000 0.970 4140 Q CA 1.020 56.354 55.803 -0.781 0.000 0.865 4140 Q CB -0.039 28.247 28.738 -0.752 0.000 0.922 4140 Q HN 0.322 nan 8.270 nan 0.000 0.445 4141 A N 1.084 123.805 122.820 -0.165 0.000 2.172 4141 A HA -0.077 4.243 4.320 -0.000 0.000 0.216 4141 A C 0.438 178.009 177.584 -0.022 0.000 1.154 4141 A CA 0.507 52.502 52.037 -0.070 0.000 0.701 4141 A CB -0.048 18.920 19.000 -0.054 0.000 0.789 4141 A HN 0.105 nan 8.150 nan 0.000 0.465 4142 K N 1.415 121.811 120.400 -0.007 0.000 2.249 4142 K HA 0.315 4.634 4.320 -0.000 0.000 0.280 4142 K C -2.585 174.060 176.600 0.076 0.000 1.033 4142 K CA -1.892 54.416 56.287 0.035 0.000 0.946 4142 K CB 0.574 33.102 32.500 0.047 0.000 1.005 4142 K HN 0.160 nan 8.250 nan 0.000 0.469 4143 P HA -0.003 nan 4.420 nan 0.000 0.271 4143 P C 0.473 177.819 177.300 0.077 0.000 1.216 4143 P CA 0.288 63.426 63.100 0.064 0.000 0.776 4143 P CB 0.994 32.717 31.700 0.039 0.000 0.881 4144 G N 2.271 111.120 108.800 0.081 0.000 2.194 4144 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.236 4144 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.236 4144 G C -0.038 174.902 174.900 0.066 0.000 0.987 4144 G CA -0.178 44.956 45.100 0.056 0.000 0.635 4144 G HN 0.591 nan 8.290 nan 0.000 0.520 4145 F N 2.537 122.488 119.950 0.002 0.000 2.623 4145 F HA 0.444 4.971 4.527 -0.000 0.000 0.386 4145 F C 0.062 175.866 175.800 0.006 0.000 1.068 4145 F CA 0.126 58.129 58.000 0.004 0.000 1.265 4145 F CB 0.699 39.702 39.000 0.005 0.000 1.026 4145 F HN 0.099 nan 8.300 nan 0.000 0.568 4146 D N 5.994 125.817 120.400 -0.961 0.000 2.549 4146 D HA 0.139 4.779 4.640 -0.000 0.000 0.251 4146 D C 0.416 176.172 176.300 -0.907 0.000 1.153 4146 D CA -0.555 52.988 54.000 -0.762 0.000 0.861 4146 D CB 1.405 42.007 40.800 -0.330 0.000 1.207 4146 D HN 0.593 nan 8.370 nan 0.000 0.543 4147 L N 4.624 125.416 121.223 -0.717 0.000 2.191 4147 L HA -0.034 4.306 4.340 -0.000 0.000 0.212 4147 L C 1.312 178.091 176.870 -0.153 0.000 1.103 4147 L CA 1.589 56.233 54.840 -0.327 0.000 0.769 4147 L CB -0.488 41.515 42.059 -0.094 0.000 0.908 4147 L HN 0.412 nan 8.230 nan 0.000 0.438 4148 N N 0.117 118.725 118.700 -0.154 0.000 2.443 4148 N HA -0.109 4.631 4.740 -0.000 0.000 0.184 4148 N C 1.736 177.205 175.510 -0.068 0.000 1.037 4148 N CA 1.135 54.137 53.050 -0.080 0.000 0.896 4148 N CB -0.436 38.006 38.487 -0.075 0.000 0.959 4148 N HN 0.571 nan 8.380 nan 0.000 0.442 4149 G N 1.016 109.758 108.800 -0.097 0.000 2.408 4149 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.217 4149 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.217 4149 G C 1.666 176.552 174.900 -0.023 0.000 1.150 4149 G CA 0.183 45.248 45.100 -0.058 0.000 0.776 4149 G HN 0.227 nan 8.290 nan 0.000 0.542 4150 L N -0.054 121.172 121.223 0.006 0.000 2.109 4150 L HA 0.090 4.429 4.340 -0.000 0.000 0.207 4150 L C 2.820 179.707 176.870 0.028 0.000 1.086 4150 L CA 0.362 55.233 54.840 0.051 0.000 0.760 4150 L CB -0.350 41.787 42.059 0.130 0.000 0.910 4150 L HN 0.170 nan 8.230 nan 0.000 0.437 4151 L N -0.304 120.942 121.223 0.038 0.000 2.093 4151 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 4151 L C 2.914 179.764 176.870 -0.033 0.000 1.085 4151 L CA 1.051 55.925 54.840 0.055 0.000 0.755 4151 L CB -0.823 41.276 42.059 0.068 0.000 0.904 4151 L HN 0.222 nan 8.230 nan 0.000 0.435 4152 A N 0.343 123.138 122.820 -0.042 0.000 1.902 4152 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 4152 A C 2.562 180.084 177.584 -0.104 0.000 1.181 4152 A CA 1.754 53.756 52.037 -0.059 0.000 0.623 4152 A CB -0.642 18.332 19.000 -0.044 0.000 0.818 4152 A HN 0.391 nan 8.150 nan 0.000 0.443 4153 A N -0.493 122.258 122.820 -0.114 0.000 1.902 4153 A HA 0.133 4.453 4.320 -0.000 0.000 0.217 4153 A C 2.420 179.829 177.584 -0.292 0.000 1.181 4153 A CA 1.915 53.865 52.037 -0.144 0.000 0.623 4153 A CB -1.388 17.556 19.000 -0.092 0.000 0.818 4153 A HN 0.726 nan 8.150 nan 0.000 0.443 4154 G N -0.491 108.003 108.800 -0.511 0.000 2.418 4154 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.217 4154 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.217 4154 G C 1.422 175.791 174.900 -0.885 0.000 1.158 4154 G CA 1.023 45.343 45.100 -1.300 0.000 0.771 4154 G HN 0.653 nan 8.290 nan 0.000 0.545 4155 E N -0.058 119.902 120.200 -0.400 0.000 2.106 4155 E HA -0.073 4.277 4.350 -0.000 0.000 0.192 4155 E C 2.331 178.866 176.600 -0.109 0.000 0.984 4155 E CA 0.974 57.292 56.400 -0.135 0.000 0.806 4155 E CB -0.046 29.630 29.700 -0.041 0.000 0.750 4155 E HN 0.444 nan 8.360 nan 0.000 0.458 4156 K N 0.720 121.044 120.400 -0.127 0.000 2.031 4156 K HA -0.072 4.248 4.320 -0.000 0.000 0.205 4156 K C 2.170 178.726 176.600 -0.074 0.000 1.049 4156 K CA 1.011 57.249 56.287 -0.080 0.000 0.939 4156 K CB -0.084 32.374 32.500 -0.071 0.000 0.717 4156 K HN 0.074 nan 8.250 nan 0.000 0.438 4157 A N 1.256 124.009 122.820 -0.113 0.000 1.940 4157 A HA -0.152 4.168 4.320 -0.000 0.000 0.219 4157 A C 0.661 178.228 177.584 -0.029 0.000 1.176 4157 A CA 1.719 53.713 52.037 -0.073 0.000 0.631 4157 A CB -0.425 18.517 19.000 -0.097 0.000 0.814 4157 A HN 0.562 nan 8.150 nan 0.000 0.446 4158 R N -2.224 118.260 120.500 -0.028 0.000 3.531 4158 R HA -0.139 4.201 4.340 -0.000 0.000 0.280 4158 R C -0.349 175.997 176.300 0.076 0.000 1.130 4158 R CA 0.563 56.685 56.100 0.036 0.000 0.757 4158 R CB -2.747 27.568 30.300 0.026 0.000 1.218 4158 R HN 0.946 nan 8.270 nan 0.000 0.454 4159 V N -4.077 115.903 119.914 0.111 0.000 3.001 4159 V HA 0.755 4.875 4.120 -0.000 0.000 0.314 4159 V C -2.429 173.828 176.094 0.272 0.000 1.099 4159 V CA -2.822 59.569 62.300 0.152 0.000 0.989 4159 V CB 2.221 34.118 31.823 0.123 0.000 1.040 4159 V HN -0.175 nan 8.190 nan 0.000 0.434 4160 P HA 0.323 nan 4.420 nan 0.000 0.261 4160 P C -1.041 176.497 177.300 0.396 0.000 1.183 4160 P CA 0.603 63.850 63.100 0.245 0.000 0.761 4160 P CB -0.212 31.604 31.700 0.194 0.000 0.785 4161 F N 0.134 120.145 119.950 0.101 0.000 2.626 4161 F HA 0.778 5.305 4.527 -0.000 0.000 0.311 4161 F C -0.767 175.088 175.800 0.090 0.000 1.088 4161 F CA -1.256 56.842 58.000 0.163 0.000 0.949 4161 F CB 0.998 40.073 39.000 0.125 0.000 1.322 4161 F HN 0.274 nan 8.300 nan 0.000 0.461 4162 S N 0.726 116.559 115.700 0.222 0.000 2.638 4162 S HA 0.922 5.392 4.470 -0.000 0.000 0.302 4162 S C -1.522 173.199 174.600 0.202 0.000 1.096 4162 S CA -0.772 57.455 58.200 0.046 0.000 0.953 4162 S CB 1.811 65.125 63.200 0.191 0.000 1.107 4162 S HN 0.832 nan 8.310 nan 0.000 0.503 4163 V N 0.605 120.580 119.914 0.102 0.000 2.588 4163 V HA 0.855 4.975 4.120 -0.000 0.000 0.304 4163 V C -0.354 175.797 176.094 0.094 0.000 1.042 4163 V CA -0.457 61.942 62.300 0.165 0.000 0.877 4163 V CB 1.267 33.191 31.823 0.170 0.000 0.996 4163 V HN 1.310 nan 8.190 nan 0.000 0.425 4164 A N 3.004 125.901 122.820 0.128 0.000 2.402 4164 A HA 0.897 5.217 4.320 -0.000 0.000 0.291 4164 A C 0.044 177.773 177.584 0.241 0.000 1.051 4164 A CA -0.022 52.064 52.037 0.081 0.000 0.716 4164 A CB 1.706 20.616 19.000 -0.149 0.000 1.223 4164 A HN 1.704 nan 8.150 nan 0.000 0.425 4165 G N 0.897 109.818 108.800 0.200 0.000 3.541 4165 G HA2 0.525 4.485 3.960 -0.000 0.000 0.236 4165 G HA3 0.525 4.485 3.960 -0.000 0.000 0.236 4165 G C 0.763 175.802 174.900 0.233 0.000 3.926 4165 G CA 0.828 46.073 45.100 0.242 0.000 0.465 4165 G HN 2.437 nan 8.290 nan 0.000 0.274 4166 G N -0.716 108.150 108.800 0.110 0.000 2.147 4166 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.244 4166 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.244 4166 G C 0.605 175.558 174.900 0.089 0.000 1.005 4166 G CA 0.223 45.380 45.100 0.096 0.000 0.713 4166 G HN 1.571 nan 8.290 nan 0.000 0.515 4167 V N 0.273 120.228 119.914 0.068 0.000 2.599 4167 V HA 0.390 4.510 4.120 -0.000 0.000 0.300 4167 V C 0.801 176.897 176.094 0.004 0.000 1.034 4167 V CA 0.835 63.159 62.300 0.039 0.000 1.115 4167 V CB 1.030 32.868 31.823 0.024 0.000 0.934 4167 V HN 0.501 nan 8.190 nan 0.000 0.485 4168 K N 2.712 123.113 120.400 0.000 0.000 2.469 4168 K HA 0.478 4.797 4.320 -0.000 0.000 0.268 4168 K C 0.656 177.243 176.600 -0.022 0.000 1.027 4168 K CA -0.990 55.286 56.287 -0.019 0.000 0.893 4168 K CB 1.903 34.394 32.500 -0.015 0.000 1.460 4168 K HN 0.117 nan 8.250 nan 0.000 0.449 4169 V N 1.111 121.006 119.914 -0.032 0.000 2.317 4169 V HA -0.335 3.785 4.120 -0.000 0.000 0.251 4169 V C 2.129 178.209 176.094 -0.023 0.000 1.065 4169 V CA 2.701 64.981 62.300 -0.033 0.000 1.049 4169 V CB -0.826 30.973 31.823 -0.040 0.000 0.651 4169 V HN 0.961 nan 8.190 nan 0.000 0.450 4170 A N 0.305 123.114 122.820 -0.018 0.000 1.972 4170 A HA -0.194 4.126 4.320 -0.000 0.000 0.219 4170 A C 2.294 179.873 177.584 -0.008 0.000 1.169 4170 A CA 2.326 54.356 52.037 -0.012 0.000 0.635 4170 A CB -0.695 18.300 19.000 -0.009 0.000 0.810 4170 A HN 0.670 nan 8.150 nan 0.000 0.446 4171 T N -3.104 111.447 114.554 -0.004 0.000 3.086 4171 T HA 0.234 4.583 4.350 -0.000 0.000 0.250 4171 T C 1.538 176.238 174.700 0.000 0.000 1.074 4171 T CA 0.118 62.220 62.100 0.002 0.000 0.988 4171 T CB -0.101 68.776 68.868 0.014 0.000 0.988 4171 T HN 0.180 nan 8.240 nan 0.000 0.530 4172 I N 2.519 123.084 120.570 -0.009 0.000 2.208 4172 I HA -0.029 4.141 4.170 -0.000 0.000 0.245 4172 I C -0.601 175.508 176.117 -0.014 0.000 1.097 4172 I CA 0.845 62.136 61.300 -0.015 0.000 1.363 4172 I CB -1.834 36.151 38.000 -0.025 0.000 1.051 4172 I HN 0.205 nan 8.210 nan 0.000 0.413 4173 P HA -0.118 nan 4.420 nan 0.000 0.215 4173 P C 1.684 178.983 177.300 -0.002 0.000 1.153 4173 P CA 1.924 65.018 63.100 -0.009 0.000 0.853 4173 P CB 0.009 31.703 31.700 -0.009 0.000 0.788 4174 A N -0.774 122.048 122.820 0.003 0.000 1.930 4174 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 4174 A C 2.302 179.904 177.584 0.029 0.000 1.175 4174 A CA 1.598 53.643 52.037 0.014 0.000 0.627 4174 A CB -1.650 17.356 19.000 0.011 0.000 0.815 4174 A HN 0.021 nan 8.150 nan 0.000 0.443 4175 V N -0.092 119.836 119.914 0.024 0.000 2.358 4175 V HA -0.296 3.824 4.120 -0.000 0.000 0.246 4175 V C 2.702 178.797 176.094 0.002 0.000 1.047 4175 V CA 2.290 64.610 62.300 0.033 0.000 1.035 4175 V CB -0.758 31.072 31.823 0.012 0.000 0.658 4175 V HN 0.788 nan 8.190 nan 0.000 0.452 4176 Q N 0.235 120.023 119.800 -0.020 0.000 2.119 4176 Q HA -0.231 4.109 4.340 -0.000 0.000 0.201 4176 Q C 2.334 178.326 176.000 -0.013 0.000 0.972 4176 Q CA 1.783 57.562 55.803 -0.040 0.000 0.847 4176 Q CB -0.137 28.577 28.738 -0.040 0.000 0.903 4176 Q HN 0.615 nan 8.270 nan 0.000 0.433 4177 K N -0.355 120.051 120.400 0.009 0.000 2.148 4177 K HA -0.089 4.230 4.320 -0.000 0.000 0.204 4177 K C 1.718 178.350 176.600 0.054 0.000 1.050 4177 K CA 1.030 57.330 56.287 0.022 0.000 0.942 4177 K CB -0.149 32.362 32.500 0.019 0.000 0.724 4177 K HN 0.266 nan 8.250 nan 0.000 0.446 4178 A N 0.228 123.101 122.820 0.089 0.000 2.172 4178 A HA 0.075 4.395 4.320 -0.000 0.000 0.216 4178 A C 1.418 179.164 177.584 0.270 0.000 1.154 4178 A CA 1.225 53.369 52.037 0.178 0.000 0.701 4178 A CB -0.511 18.637 19.000 0.247 0.000 0.789 4178 A HN 0.590 nan 8.150 nan 0.000 0.465 4179 G N -2.491 106.385 108.800 0.126 0.000 2.144 4179 G HA2 0.160 4.120 3.960 -0.000 0.000 0.218 4179 G HA3 0.160 4.120 3.960 -0.000 0.000 0.218 4179 G C 0.345 175.097 174.900 -0.248 0.000 0.988 4179 G CA 0.167 45.305 45.100 0.062 0.000 0.659 4179 G HN 1.562 nan 8.290 nan 0.000 0.522 4180 A N -0.006 122.505 122.820 -0.516 0.000 2.511 4180 A HA 0.583 4.903 4.320 -0.000 0.000 0.242 4180 A C 1.093 178.333 177.584 -0.573 0.000 1.069 4180 A CA 1.092 52.500 52.037 -1.048 0.000 0.763 4180 A CB 0.243 18.856 19.000 -0.645 0.000 1.001 4180 A HN 0.481 nan 8.150 nan 0.000 0.498 4181 E N 0.589 120.436 120.200 -0.589 0.000 2.385 4181 E HA 0.133 4.483 4.350 -0.000 0.000 0.194 4181 E C -0.526 175.856 176.600 -0.363 0.000 1.013 4181 E CA 0.526 56.688 56.400 -0.396 0.000 0.866 4181 E CB 0.313 29.771 29.700 -0.405 0.000 0.832 4181 E HN 0.466 nan 8.360 nan 0.000 0.500 4182 V N 0.478 120.166 119.914 -0.376 0.000 2.808 4182 V HA 0.514 4.634 4.120 -0.000 0.000 0.308 4182 V C -1.054 174.928 176.094 -0.186 0.000 1.099 4182 V CA -1.022 61.121 62.300 -0.261 0.000 0.920 4182 V CB 1.877 33.538 31.823 -0.271 0.000 1.014 4182 V HN 0.033 nan 8.190 nan 0.000 0.425 4183 A N 3.650 126.392 122.820 -0.130 0.000 2.303 4183 A HA 0.856 5.175 4.320 -0.000 0.000 0.320 4183 A C -0.793 176.745 177.584 -0.077 0.000 1.192 4183 A CA -0.540 51.445 52.037 -0.086 0.000 0.821 4183 A CB 1.358 20.317 19.000 -0.069 0.000 1.188 4183 A HN 0.742 nan 8.150 nan 0.000 0.492 4184 V N 1.940 121.815 119.914 -0.066 0.000 2.394 4184 V HA 0.652 4.772 4.120 -0.000 0.000 0.282 4184 V C 0.498 176.559 176.094 -0.055 0.000 1.031 4184 V CA -0.144 62.103 62.300 -0.088 0.000 0.881 4184 V CB 1.219 32.964 31.823 -0.130 0.000 0.982 4184 V HN 1.115 nan 8.190 nan 0.000 0.451 4185 A N 3.529 126.317 122.820 -0.053 0.000 2.319 4185 A HA 0.840 5.160 4.320 -0.000 0.000 0.310 4185 A C 0.578 178.145 177.584 -0.027 0.000 1.152 4185 A CA 0.194 52.206 52.037 -0.043 0.000 0.783 4185 A CB 1.507 20.479 19.000 -0.047 0.000 1.184 4185 A HN 0.914 nan 8.150 nan 0.000 0.474 4186 G N 1.648 110.423 108.800 -0.042 0.000 2.495 4186 G HA2 0.375 4.335 3.960 -0.000 0.000 0.219 4186 G HA3 0.375 4.335 3.960 -0.000 0.000 0.219 4186 G C 1.281 175.867 174.900 -0.523 0.000 1.875 4186 G CA 0.783 45.889 45.100 0.009 0.000 0.757 4186 G HN 1.165 nan 8.290 nan 0.000 0.682 4187 G N 1.184 109.585 108.800 -0.664 0.000 2.475 4187 G HA2 0.014 3.974 3.960 -0.000 0.000 0.220 4187 G HA3 0.014 3.974 3.960 -0.000 0.000 0.220 4187 G C 1.979 176.570 174.900 -0.515 0.000 1.125 4187 G CA 1.842 46.413 45.100 -0.881 0.000 0.755 4187 G HN 0.805 nan 8.290 nan 0.000 0.565 4188 A N 0.097 122.743 122.820 -0.290 0.000 2.024 4188 A HA 0.065 4.385 4.320 -0.000 0.000 0.220 4188 A C 2.322 179.808 177.584 -0.163 0.000 1.164 4188 A CA 1.371 53.302 52.037 -0.175 0.000 0.643 4188 A CB -0.197 18.738 19.000 -0.109 0.000 0.806 4188 A HN 0.448 nan 8.150 nan 0.000 0.451 4189 I N -2.241 118.216 120.570 -0.188 0.000 2.681 4189 I HA -0.056 4.114 4.170 -0.000 0.000 0.247 4189 I C 2.328 178.416 176.117 -0.048 0.000 1.091 4189 I CA 0.857 62.105 61.300 -0.087 0.000 1.442 4189 I CB -0.443 37.550 38.000 -0.012 0.000 1.219 4189 I HN 0.563 nan 8.210 nan 0.000 0.451 4190 Y N 0.532 120.826 120.300 -0.010 0.000 2.561 4190 Y HA 0.253 4.803 4.550 -0.000 0.000 0.291 4190 Y C 1.932 177.830 175.900 -0.003 0.000 1.141 4190 Y CA 0.587 58.684 58.100 -0.005 0.000 1.303 4190 Y CB -1.015 37.442 38.460 -0.004 0.000 1.015 4190 Y HN 0.006 nan 8.280 nan 0.000 0.547 4191 G N 0.447 109.115 108.800 -0.221 0.000 2.880 4191 G HA2 0.317 4.277 3.960 -0.000 0.000 0.209 4191 G HA3 0.317 4.277 3.960 -0.000 0.000 0.209 4191 G C 0.494 175.364 174.900 -0.050 0.000 1.157 4191 G CA 0.125 45.161 45.100 -0.106 0.000 0.779 4191 G HN 0.577 nan 8.290 nan 0.000 0.539 4192 A N 0.067 122.857 122.820 -0.050 0.000 2.354 4192 A HA 0.690 5.010 4.320 -0.000 0.000 0.269 4192 A C 1.667 179.251 177.584 -0.000 0.000 1.109 4192 A CA 0.368 52.387 52.037 -0.030 0.000 0.800 4192 A CB 0.939 19.915 19.000 -0.040 0.000 1.045 4192 A HN 0.612 nan 8.150 nan 0.000 0.489 4193 A N 1.039 123.858 122.820 -0.002 0.000 1.972 4193 A HA -0.017 4.302 4.320 -0.000 0.000 0.219 4193 A C 0.898 178.488 177.584 0.011 0.000 1.169 4193 A CA 1.860 53.902 52.037 0.008 0.000 0.635 4193 A CB -0.080 18.922 19.000 0.003 0.000 0.810 4193 A HN 0.735 nan 8.150 nan 0.000 0.446 4194 D N -1.785 118.617 120.400 0.003 0.000 2.432 4194 D HA 0.358 4.997 4.640 -0.000 0.000 0.265 4194 D C -2.216 174.085 176.300 0.002 0.000 1.160 4194 D CA -1.898 52.106 54.000 0.006 0.000 0.911 4194 D CB 1.157 41.956 40.800 -0.002 0.000 1.052 4194 D HN -0.013 nan 8.370 nan 0.000 0.508 4195 P HA -0.086 nan 4.420 nan 0.000 0.216 4195 P C 1.180 178.494 177.300 0.024 0.000 1.150 4195 P CA 1.097 64.211 63.100 0.024 0.000 0.837 4195 P CB 0.381 32.113 31.700 0.054 0.000 0.786 4196 A N 0.180 123.029 122.820 0.049 0.000 1.883 4196 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 4196 A C 2.345 179.906 177.584 -0.038 0.000 1.186 4196 A CA 2.259 54.351 52.037 0.092 0.000 0.624 4196 A CB -1.646 17.435 19.000 0.135 0.000 0.822 4196 A HN 0.198 nan 8.150 nan 0.000 0.444 4197 A N -0.299 122.492 122.820 -0.049 0.000 1.933 4197 A HA 0.177 4.497 4.320 -0.000 0.000 0.218 4197 A C 2.494 179.989 177.584 -0.147 0.000 1.175 4197 A CA 2.067 54.041 52.037 -0.105 0.000 0.628 4197 A CB -0.971 17.995 19.000 -0.056 0.000 0.814 4197 A HN 1.056 nan 8.150 nan 0.000 0.444 4198 A N -0.093 122.665 122.820 -0.103 0.000 1.877 4198 A HA 0.161 4.481 4.320 -0.000 0.000 0.216 4198 A C 2.510 180.011 177.584 -0.138 0.000 1.186 4198 A CA 2.104 54.080 52.037 -0.102 0.000 0.620 4198 A CB -1.015 17.943 19.000 -0.070 0.000 0.822 4198 A HN 1.037 nan 8.150 nan 0.000 0.443 4199 A N -0.260 122.473 122.820 -0.145 0.000 1.898 4199 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 4199 A C 2.134 179.485 177.584 -0.388 0.000 1.181 4199 A CA 1.965 53.909 52.037 -0.154 0.000 0.620 4199 A CB -0.466 18.540 19.000 0.009 0.000 0.819 4199 A HN 0.564 nan 8.150 nan 0.000 0.442 4200 K N -0.068 119.867 120.400 -0.775 0.000 2.063 4200 K HA -0.209 4.111 4.320 -0.000 0.000 0.208 4200 K C 1.881 178.231 176.600 -0.416 0.000 1.048 4200 K CA 1.802 57.468 56.287 -1.034 0.000 0.928 4200 K CB -0.205 31.734 32.500 -0.935 0.000 0.713 4200 K HN 0.630 nan 8.250 nan 0.000 0.442 4201 E N 0.515 120.552 120.200 -0.271 0.000 2.077 4201 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 4201 E C 2.146 178.675 176.600 -0.120 0.000 0.989 4201 E CA 1.145 57.452 56.400 -0.155 0.000 0.800 4201 E CB -0.063 29.567 29.700 -0.116 0.000 0.746 4201 E HN 0.300 nan 8.360 nan 0.000 0.452 4202 L N 0.618 121.768 121.223 -0.123 0.000 2.046 4202 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 4202 L C 2.656 179.487 176.870 -0.066 0.000 1.077 4202 L CA 1.000 55.791 54.840 -0.081 0.000 0.747 4202 L CB -0.291 41.725 42.059 -0.071 0.000 0.896 4202 L HN 0.041 nan 8.230 nan 0.000 0.432 4203 R N 0.916 121.371 120.500 -0.074 0.000 2.073 4203 R HA -0.137 4.203 4.340 -0.000 0.000 0.234 4203 R C 2.134 178.420 176.300 -0.024 0.000 1.134 4203 R CA 1.850 57.936 56.100 -0.022 0.000 0.952 4203 R CB -0.817 29.507 30.300 0.041 0.000 0.850 4203 R HN 0.291 nan 8.270 nan 0.000 0.433 4204 A N 0.179 122.970 122.820 -0.049 0.000 2.019 4204 A HA 0.027 4.347 4.320 -0.000 0.000 0.219 4204 A C 2.286 179.851 177.584 -0.031 0.000 1.164 4204 A CA 1.576 53.592 52.037 -0.034 0.000 0.644 4204 A CB -0.853 18.118 19.000 -0.048 0.000 0.805 4204 A HN 0.506 nan 8.150 nan 0.000 0.449 4205 A N -0.454 122.343 122.820 -0.038 0.000 2.119 4205 A HA 0.209 4.529 4.320 -0.000 0.000 0.217 4205 A C 0.980 178.548 177.584 -0.027 0.000 1.153 4205 A CA 0.233 52.251 52.037 -0.032 0.000 0.692 4205 A CB -0.412 18.567 19.000 -0.036 0.000 0.799 4205 A HN 0.474 nan 8.150 nan 0.000 0.458 4206 I N 0.891 121.445 120.570 -0.026 0.000 2.471 4206 I HA 0.288 4.458 4.170 -0.000 0.000 0.286 4206 I C 0.948 177.052 176.117 -0.021 0.000 1.079 4206 I CA -0.507 60.777 61.300 -0.026 0.000 1.398 4206 I CB 1.072 39.055 38.000 -0.028 0.000 1.403 4206 I HN 0.279 nan 8.210 nan 0.000 0.530 4207 A N 0.000 122.807 122.820 -0.022 0.000 2.254 4207 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 4207 A CA 0.000 52.026 52.037 -0.018 0.000 0.836 4207 A CB 0.000 18.990 19.000 -0.017 0.000 0.831 4207 A HN 0.000 nan 8.150 nan 0.000 0.486