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 3fgn_1_B DATA FIRST_RESID 1 DATA SEQUENCE MTILVVTGTG TGVGKTVVCA ALASAARQAG IDVAVCKPVQ TGTARGDDDL DATA SEQUENCE AEVGRLAGVT QLAGLARYPQ PMAPAAAAEH AGMALPARDQ IVRLIADLDR DATA SEQUENCE PGRLTLVEGA GGLLVELAEP GVTLRDVAVD VAAAALVVVT ADLGTLNHTK DATA SEQUENCE LTLEALAAQQ VSCAGLVIGS WPDPPGLVAA SNRSALARIA MVRAALPAGA DATA SEQUENCE ASLDAGDFAA MSAAAFDRNW VAGLV 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.286 176.300 -0.024 0.000 1.140 1 M CA 0.000 55.289 55.300 -0.018 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 2 T N 3.420 117.955 114.554 -0.032 0.000 3.254 2 T HA 0.675 5.026 4.350 0.001 0.000 0.385 2 T C -0.353 174.321 174.700 -0.043 0.000 1.528 2 T CA -0.214 61.859 62.100 -0.045 0.000 1.212 2 T CB -0.265 68.566 68.868 -0.062 0.000 1.145 2 T HN 0.414 nan 8.240 nan 0.000 0.631 3 I N 2.733 123.285 120.570 -0.030 0.000 2.466 3 I HA 0.467 4.637 4.170 0.001 0.000 0.289 3 I C -0.644 175.466 176.117 -0.011 0.000 1.026 3 I CA -0.941 60.347 61.300 -0.021 0.000 1.078 3 I CB 2.199 40.193 38.000 -0.010 0.000 1.249 3 I HN 0.258 nan 8.210 nan 0.000 0.429 4 L N 6.519 127.737 121.223 -0.007 0.000 2.322 4 L HA 0.563 4.904 4.340 0.001 0.000 0.281 4 L C -0.113 176.772 176.870 0.024 0.000 1.014 4 L CA -1.128 53.722 54.840 0.017 0.000 0.815 4 L CB 1.983 44.058 42.059 0.026 0.000 1.247 4 L HN 0.391 nan 8.230 nan 0.000 0.421 5 V N 1.884 121.818 119.914 0.033 0.000 2.649 5 V HA 0.503 4.623 4.120 0.001 0.000 0.292 5 V C -0.110 176.014 176.094 0.050 0.000 1.055 5 V CA -0.439 61.883 62.300 0.035 0.000 1.023 5 V CB 1.614 33.455 31.823 0.031 0.000 0.992 5 V HN 0.430 nan 8.190 nan 0.000 0.480 6 V N 4.250 124.194 119.914 0.050 0.000 2.409 6 V HA 0.646 4.767 4.120 0.001 0.000 0.291 6 V C 0.189 176.314 176.094 0.052 0.000 1.020 6 V CA 0.079 62.417 62.300 0.063 0.000 0.848 6 V CB 1.363 33.229 31.823 0.072 0.000 0.990 6 V HN 1.194 nan 8.190 nan 0.000 0.430 7 T N 3.318 117.903 114.554 0.052 0.000 2.909 7 T HA 0.774 5.125 4.350 0.001 0.000 0.299 7 T C -0.179 174.543 174.700 0.037 0.000 1.073 7 T CA -0.093 62.029 62.100 0.038 0.000 0.999 7 T CB 1.760 70.646 68.868 0.030 0.000 1.098 7 T HN 0.936 nan 8.240 nan 0.000 0.477 8 G N 0.859 109.673 108.800 0.024 0.000 2.452 8 G HA2 0.470 4.431 3.960 0.001 0.000 0.324 8 G HA3 0.470 4.431 3.960 0.001 0.000 0.324 8 G C 1.029 175.925 174.900 -0.007 0.000 1.214 8 G CA -0.153 44.959 45.100 0.020 0.000 0.947 8 G HN 0.863 nan 8.290 nan 0.000 0.478 9 T N -1.200 113.350 114.554 -0.006 0.000 3.072 9 T HA 0.368 4.719 4.350 0.001 0.000 0.266 9 T C 1.101 175.699 174.700 -0.169 0.000 1.127 9 T CA 0.829 62.897 62.100 -0.054 0.000 1.107 9 T CB 0.056 68.940 68.868 0.027 0.000 0.910 9 T HN 1.188 nan 8.240 nan 0.000 0.513 10 G N -0.294 108.449 108.800 -0.095 0.000 2.600 10 G HA2 0.495 4.456 3.960 0.001 0.000 0.293 10 G HA3 0.495 4.456 3.960 0.001 0.000 0.293 10 G C -1.133 173.744 174.900 -0.038 0.000 1.408 10 G CA -0.825 44.212 45.100 -0.106 0.000 0.782 10 G HN 0.092 nan 8.290 nan 0.000 0.482 11 T N 0.088 114.625 114.554 -0.029 0.000 2.918 11 T HA 0.437 4.787 4.350 0.001 0.000 0.302 11 T C 1.454 176.158 174.700 0.007 0.000 1.045 11 T CA 1.593 63.688 62.100 -0.008 0.000 1.114 11 T CB 0.913 69.776 68.868 -0.008 0.000 0.965 11 T HN 2.156 nan 8.240 nan 0.000 0.540 12 G N 1.015 109.824 108.800 0.015 0.000 2.283 12 G HA2 -0.263 3.698 3.960 0.001 0.000 0.280 12 G HA3 -0.263 3.698 3.960 0.001 0.000 0.280 12 G C 0.803 175.723 174.900 0.033 0.000 1.029 12 G CA 0.407 45.522 45.100 0.024 0.000 0.840 12 G HN 1.123 nan 8.290 nan 0.000 0.505 13 V N -3.191 116.745 119.914 0.037 0.000 3.541 13 V HA 0.555 4.676 4.120 0.001 0.000 0.267 13 V C 1.905 178.036 176.094 0.062 0.000 1.213 13 V CA 1.028 63.357 62.300 0.049 0.000 1.149 13 V CB -0.203 31.648 31.823 0.048 0.000 0.822 13 V HN 2.235 nan 8.190 nan 0.000 0.462 14 G N 0.656 109.493 108.800 0.061 0.000 2.164 14 G HA2 -0.255 3.706 3.960 0.001 0.000 0.212 14 G HA3 -0.255 3.706 3.960 0.001 0.000 0.212 14 G C 0.716 175.668 174.900 0.087 0.000 1.031 14 G CA 0.482 45.628 45.100 0.077 0.000 0.730 14 G HN 0.482 nan 8.290 nan 0.000 0.501 15 K N -0.442 120.000 120.400 0.071 0.000 2.009 15 K HA -0.135 4.186 4.320 0.001 0.000 0.210 15 K C 2.549 179.198 176.600 0.082 0.000 1.049 15 K CA 2.178 58.509 56.287 0.074 0.000 0.929 15 K CB -0.322 32.210 32.500 0.054 0.000 0.714 15 K HN 0.389 nan 8.250 nan 0.000 0.440 16 T N 0.860 115.453 114.554 0.065 0.000 2.746 16 T HA -0.111 4.240 4.350 0.001 0.000 0.267 16 T C 1.891 176.638 174.700 0.079 0.000 1.039 16 T CA 1.412 63.545 62.100 0.055 0.000 1.142 16 T CB -0.132 68.753 68.868 0.028 0.000 0.866 16 T HN 0.006 nan 8.240 nan 0.000 0.444 17 V N 1.177 121.155 119.914 0.108 0.000 2.515 17 V HA -0.116 4.005 4.120 0.001 0.000 0.250 17 V C 2.637 178.906 176.094 0.293 0.000 1.058 17 V CA 1.045 63.459 62.300 0.192 0.000 1.064 17 V CB -0.657 31.295 31.823 0.214 0.000 0.675 17 V HN 0.313 nan 8.190 nan 0.000 0.461 18 V N -0.995 119.054 119.914 0.225 0.000 2.343 18 V HA -0.301 3.820 4.120 0.001 0.000 0.247 18 V C 2.546 178.788 176.094 0.246 0.000 1.051 18 V CA 2.278 64.734 62.300 0.261 0.000 1.036 18 V CB -0.731 31.218 31.823 0.210 0.000 0.654 18 V HN 0.642 nan 8.190 nan 0.000 0.451 19 C N 0.126 119.525 119.300 0.165 0.000 2.413 19 C HA -0.132 4.328 4.460 0.001 0.000 0.276 19 C C 3.092 178.155 174.990 0.122 0.000 1.248 19 C CA 0.917 60.003 59.018 0.113 0.000 1.742 19 C CB -1.340 26.443 27.740 0.071 0.000 2.017 19 C HN 0.645 nan 8.230 nan 0.000 0.481 20 A N 0.376 123.288 122.820 0.154 0.000 1.877 20 A HA 0.070 4.391 4.320 0.001 0.000 0.216 20 A C 2.366 180.199 177.584 0.414 0.000 1.186 20 A CA 2.115 54.254 52.037 0.171 0.000 0.620 20 A CB -0.955 18.025 19.000 -0.033 0.000 0.822 20 A HN 0.574 nan 8.150 nan 0.000 0.443 21 A N -0.478 122.678 122.820 0.559 0.000 1.877 21 A HA -0.057 4.264 4.320 0.001 0.000 0.216 21 A C 2.144 179.867 177.584 0.232 0.000 1.186 21 A CA 1.824 54.134 52.037 0.455 0.000 0.620 21 A CB -0.701 18.555 19.000 0.426 0.000 0.822 21 A HN 0.677 nan 8.150 nan 0.000 0.443 22 L N -0.148 121.102 121.223 0.045 0.000 2.046 22 L HA -0.063 4.278 4.340 0.001 0.000 0.208 22 L C 2.699 179.451 176.870 -0.197 0.000 1.077 22 L CA 2.214 56.807 54.840 -0.412 0.000 0.747 22 L CB -1.050 40.811 42.059 -0.329 0.000 0.896 22 L HN 0.370 nan 8.230 nan 0.000 0.432 23 A N -1.532 121.263 122.820 -0.041 0.000 1.917 23 A HA -0.283 4.038 4.320 0.001 0.000 0.219 23 A C 2.555 180.144 177.584 0.008 0.000 1.182 23 A CA 2.260 54.287 52.037 -0.017 0.000 0.633 23 A CB -1.247 17.765 19.000 0.020 0.000 0.819 23 A HN 0.554 nan 8.150 nan 0.000 0.448 24 S N -0.663 115.088 115.700 0.085 0.000 2.355 24 S HA -0.017 4.454 4.470 0.001 0.000 0.222 24 S C 2.204 176.831 174.600 0.045 0.000 1.031 24 S CA 1.564 59.830 58.200 0.110 0.000 0.993 24 S CB -0.513 62.831 63.200 0.239 0.000 0.859 24 S HN 0.861 nan 8.310 nan 0.000 0.453 25 A N 1.167 123.994 122.820 0.011 0.000 1.933 25 A HA 0.182 4.503 4.320 0.001 0.000 0.218 25 A C 2.404 179.954 177.584 -0.056 0.000 1.175 25 A CA 1.873 53.904 52.037 -0.009 0.000 0.628 25 A CB -1.226 17.761 19.000 -0.021 0.000 0.814 25 A HN 0.733 nan 8.150 nan 0.000 0.444 26 A N -0.264 122.492 122.820 -0.107 0.000 1.897 26 A HA -0.104 4.217 4.320 0.001 0.000 0.215 26 A C 2.227 179.774 177.584 -0.062 0.000 1.181 26 A CA 1.286 53.257 52.037 -0.111 0.000 0.620 26 A CB -0.439 18.473 19.000 -0.146 0.000 0.821 26 A HN 0.526 nan 8.150 nan 0.000 0.443 27 R N -0.405 120.074 120.500 -0.036 0.000 2.105 27 R HA -0.162 4.178 4.340 0.001 0.000 0.239 27 R C 2.266 178.561 176.300 -0.008 0.000 1.135 27 R CA 1.719 57.809 56.100 -0.016 0.000 0.967 27 R CB -0.329 29.972 30.300 0.002 0.000 0.861 27 R HN 0.677 nan 8.270 nan 0.000 0.442 28 Q N -0.381 119.419 119.800 0.000 0.000 2.369 28 Q HA 0.017 4.358 4.340 0.001 0.000 0.206 28 Q C 1.438 177.438 176.000 -0.000 0.000 0.963 28 Q CA 0.968 56.776 55.803 0.008 0.000 0.894 28 Q CB 0.285 29.036 28.738 0.022 0.000 0.965 28 Q HN 0.296 nan 8.270 nan 0.000 0.475 29 A N 0.095 122.906 122.820 -0.014 0.000 2.337 29 A HA 0.369 4.690 4.320 0.001 0.000 0.227 29 A C 1.284 178.853 177.584 -0.026 0.000 1.259 29 A CA 0.536 52.562 52.037 -0.020 0.000 0.870 29 A CB -0.244 18.735 19.000 -0.034 0.000 0.927 29 A HN 0.384 nan 8.150 nan 0.000 0.497 30 G N -0.616 108.170 108.800 -0.022 0.000 2.147 30 G HA2 -0.221 3.740 3.960 0.001 0.000 0.244 30 G HA3 -0.221 3.740 3.960 0.001 0.000 0.244 30 G C -0.038 174.843 174.900 -0.032 0.000 1.005 30 G CA 0.382 45.469 45.100 -0.022 0.000 0.713 30 G HN 0.493 nan 8.290 nan 0.000 0.515 31 I N 0.505 121.050 120.570 -0.042 0.000 2.377 31 I HA 0.327 4.498 4.170 0.001 0.000 0.293 31 I C 0.194 176.284 176.117 -0.046 0.000 0.987 31 I CA -0.902 60.367 61.300 -0.053 0.000 1.185 31 I CB 1.458 39.410 38.000 -0.079 0.000 1.341 31 I HN 0.065 nan 8.210 nan 0.000 0.455 32 D N 5.314 125.689 120.400 -0.042 0.000 2.390 32 D HA 0.303 4.943 4.640 0.001 0.000 0.249 32 D C -0.951 175.324 176.300 -0.042 0.000 1.144 32 D CA 0.294 54.273 54.000 -0.035 0.000 0.880 32 D CB 0.998 41.780 40.800 -0.030 0.000 1.182 32 D HN 0.100 nan 8.370 nan 0.000 0.451 33 V N 2.681 122.574 119.914 -0.035 0.000 2.588 33 V HA 0.746 4.867 4.120 0.001 0.000 0.304 33 V C -0.024 176.054 176.094 -0.028 0.000 1.042 33 V CA -0.910 61.367 62.300 -0.038 0.000 0.877 33 V CB 1.419 33.218 31.823 -0.039 0.000 0.996 33 V HN 0.751 nan 8.190 nan 0.000 0.425 34 A N 4.224 127.028 122.820 -0.028 0.000 2.355 34 A HA 0.945 5.266 4.320 0.001 0.000 0.324 34 A C -1.015 176.558 177.584 -0.017 0.000 1.117 34 A CA -0.617 51.408 52.037 -0.020 0.000 0.785 34 A CB 1.843 20.832 19.000 -0.018 0.000 1.254 34 A HN 0.713 nan 8.150 nan 0.000 0.453 35 V N 0.857 120.764 119.914 -0.011 0.000 2.531 35 V HA 0.454 4.575 4.120 0.001 0.000 0.301 35 V C -0.593 175.499 176.094 -0.003 0.000 1.034 35 V CA -0.634 61.663 62.300 -0.006 0.000 0.865 35 V CB 1.327 33.148 31.823 -0.003 0.000 0.995 35 V HN 1.052 nan 8.190 nan 0.000 0.424 36 C N 5.444 124.745 119.300 0.001 0.000 2.345 36 C HA 0.760 5.220 4.460 0.001 0.000 0.323 36 C C -0.040 174.956 174.990 0.009 0.000 1.276 36 C CA -0.736 58.284 59.018 0.003 0.000 1.543 36 C CB 0.641 28.383 27.740 0.003 0.000 2.211 36 C HN 0.962 nan 8.230 nan 0.000 0.493 37 K N 7.153 127.559 120.400 0.010 0.000 2.562 37 K HA 0.434 4.755 4.320 0.001 0.000 0.206 37 K C -1.918 174.694 176.600 0.020 0.000 1.033 37 K CA -1.383 54.914 56.287 0.016 0.000 1.029 37 K CB 0.920 33.429 32.500 0.015 0.000 1.393 37 K HN 0.396 nan 8.250 nan 0.000 0.539 38 P HA -0.196 nan 4.420 nan 0.000 0.216 38 P C -0.406 176.921 177.300 0.044 0.000 1.157 38 P CA 0.804 63.922 63.100 0.029 0.000 0.880 38 P CB 0.226 31.945 31.700 0.031 0.000 0.791 39 V N -0.470 119.481 119.914 0.062 0.000 2.531 39 V HA 0.382 4.503 4.120 0.001 0.000 0.301 39 V C -0.305 175.847 176.094 0.096 0.000 1.034 39 V CA -0.658 61.705 62.300 0.106 0.000 0.865 39 V CB 1.598 33.512 31.823 0.151 0.000 0.995 39 V HN -0.104 nan 8.190 nan 0.000 0.424 40 Q N 3.431 123.291 119.800 0.100 0.000 2.316 40 Q HA 0.702 5.043 4.340 0.001 0.000 0.264 40 Q C -0.209 175.874 176.000 0.139 0.000 0.987 40 Q CA -0.236 55.616 55.803 0.081 0.000 0.852 40 Q CB 1.950 30.708 28.738 0.034 0.000 1.287 40 Q HN 0.990 nan 8.270 nan 0.000 0.448 41 T N -0.134 114.487 114.554 0.113 0.000 2.927 41 T HA 0.733 5.084 4.350 0.001 0.000 0.286 41 T C 0.576 175.317 174.700 0.069 0.000 1.040 41 T CA -0.321 61.854 62.100 0.125 0.000 1.010 41 T CB 1.385 70.304 68.868 0.085 0.000 1.177 41 T HN 1.300 nan 8.240 nan 0.000 0.546 42 G N 0.595 109.431 108.800 0.060 0.000 2.221 42 G HA2 -0.299 3.662 3.960 0.001 0.000 0.265 42 G HA3 -0.299 3.662 3.960 0.001 0.000 0.265 42 G C 0.757 175.673 174.900 0.026 0.000 1.041 42 G CA 1.124 46.242 45.100 0.030 0.000 0.807 42 G HN 1.642 nan 8.290 nan 0.000 0.502 43 T N -3.485 111.089 114.554 0.035 0.000 2.951 43 T HA 0.342 4.692 4.350 0.001 0.000 0.268 43 T C 2.562 177.270 174.700 0.014 0.000 1.073 43 T CA 1.663 63.775 62.100 0.019 0.000 1.134 43 T CB -0.134 68.741 68.868 0.010 0.000 0.884 43 T HN 1.434 nan 8.240 nan 0.000 0.479 44 A N 3.397 126.228 122.820 0.018 0.000 1.873 44 A HA -0.168 4.153 4.320 0.001 0.000 0.218 44 A C 2.412 180.000 177.584 0.007 0.000 1.193 44 A CA 1.888 53.932 52.037 0.013 0.000 0.629 44 A CB -0.703 18.304 19.000 0.012 0.000 0.826 44 A HN 0.787 nan 8.150 nan 0.000 0.447 45 R N -1.165 119.338 120.500 0.005 0.000 2.319 45 R HA 0.373 4.713 4.340 0.001 0.000 0.204 45 R C 1.020 177.321 176.300 0.003 0.000 0.954 45 R CA 0.774 56.876 56.100 0.002 0.000 1.066 45 R CB -0.611 29.689 30.300 0.000 0.000 0.991 45 R HN 0.905 nan 8.270 nan 0.000 0.486 46 G N 0.245 109.047 108.800 0.003 0.000 2.148 46 G HA2 -0.201 3.760 3.960 0.001 0.000 0.203 46 G HA3 -0.201 3.760 3.960 0.001 0.000 0.203 46 G C -0.928 173.973 174.900 0.001 0.000 0.993 46 G CA -0.162 44.939 45.100 0.001 0.000 0.661 46 G HN 0.381 nan 8.290 nan 0.000 0.518 47 D N 0.976 121.379 120.400 0.004 0.000 2.390 47 D HA 0.497 5.138 4.640 0.001 0.000 0.249 47 D C -0.177 176.124 176.300 0.003 0.000 1.144 47 D CA 0.685 54.689 54.000 0.005 0.000 0.880 47 D CB 1.495 42.302 40.800 0.012 0.000 1.182 47 D HN 0.209 nan 8.370 nan 0.000 0.451 48 D N 1.490 121.889 120.400 -0.002 0.000 2.445 48 D HA 0.086 4.727 4.640 0.001 0.000 0.236 48 D C -0.147 176.148 176.300 -0.009 0.000 1.315 48 D CA -0.428 53.569 54.000 -0.005 0.000 0.924 48 D CB 0.609 41.402 40.800 -0.011 0.000 1.447 48 D HN -0.049 nan 8.370 nan 0.000 0.532 49 D N 2.097 122.496 120.400 -0.003 0.000 2.178 49 D HA -0.065 4.576 4.640 0.001 0.000 0.202 49 D C 2.144 178.436 176.300 -0.013 0.000 0.974 49 D CA 0.571 54.568 54.000 -0.005 0.000 0.841 49 D CB 0.385 41.189 40.800 0.007 0.000 0.953 49 D HN 0.461 nan 8.370 nan 0.000 0.478 50 L N 0.692 121.909 121.223 -0.011 0.000 2.083 50 L HA -0.149 4.191 4.340 0.001 0.000 0.209 50 L C 2.509 179.364 176.870 -0.024 0.000 1.083 50 L CA 1.121 55.952 54.840 -0.015 0.000 0.752 50 L CB -0.419 41.633 42.059 -0.011 0.000 0.899 50 L HN -0.006 nan 8.230 nan 0.000 0.433 51 A N -0.434 122.371 122.820 -0.025 0.000 1.898 51 A HA -0.240 4.081 4.320 0.001 0.000 0.216 51 A C 2.245 179.801 177.584 -0.047 0.000 1.181 51 A CA 1.654 53.672 52.037 -0.031 0.000 0.620 51 A CB -0.452 18.532 19.000 -0.026 0.000 0.819 51 A HN 0.435 nan 8.150 nan 0.000 0.442 52 E N -0.229 119.940 120.200 -0.051 0.000 2.058 52 E HA -0.156 4.195 4.350 0.001 0.000 0.194 52 E C 1.959 178.490 176.600 -0.115 0.000 0.997 52 E CA 1.584 57.935 56.400 -0.081 0.000 0.801 52 E CB -0.149 29.510 29.700 -0.067 0.000 0.746 52 E HN 0.348 nan 8.360 nan 0.000 0.450 53 V N 0.538 120.403 119.914 -0.082 0.000 2.287 53 V HA -0.249 3.872 4.120 0.001 0.000 0.248 53 V C 2.380 178.431 176.094 -0.072 0.000 1.053 53 V CA 1.978 64.231 62.300 -0.077 0.000 1.027 53 V CB -1.106 30.697 31.823 -0.032 0.000 0.646 53 V HN 0.490 nan 8.190 nan 0.000 0.447 54 G N -0.294 108.474 108.800 -0.053 0.000 2.446 54 G HA2 -0.337 3.624 3.960 0.001 0.000 0.217 54 G HA3 -0.337 3.624 3.960 0.001 0.000 0.217 54 G C 1.721 176.589 174.900 -0.053 0.000 1.168 54 G CA 1.149 46.224 45.100 -0.042 0.000 0.771 54 G HN 0.464 nan 8.290 nan 0.000 0.551 55 R N -0.112 120.346 120.500 -0.071 0.000 2.066 55 R HA 0.107 4.448 4.340 0.001 0.000 0.232 55 R C 2.567 178.801 176.300 -0.109 0.000 1.131 55 R CA 1.086 57.140 56.100 -0.076 0.000 0.955 55 R CB -0.349 29.904 30.300 -0.078 0.000 0.851 55 R HN 0.398 nan 8.270 nan 0.000 0.432 56 L N -0.449 120.650 121.223 -0.206 0.000 2.109 56 L HA 0.019 4.360 4.340 0.001 0.000 0.207 56 L C 2.116 178.880 176.870 -0.176 0.000 1.086 56 L CA 1.223 55.834 54.840 -0.382 0.000 0.760 56 L CB -0.067 41.459 42.059 -0.888 0.000 0.910 56 L HN 0.333 nan 8.230 nan 0.000 0.437 57 A N -1.634 121.138 122.820 -0.080 0.000 2.456 57 A HA 0.433 4.754 4.320 0.001 0.000 0.237 57 A C 1.537 179.139 177.584 0.031 0.000 1.217 57 A CA 0.552 52.617 52.037 0.047 0.000 0.962 57 A CB 0.424 19.469 19.000 0.075 0.000 1.079 57 A HN 0.388 nan 8.150 nan 0.000 0.536 58 G N -0.456 108.344 108.800 0.001 0.000 2.155 58 G HA2 -0.209 3.751 3.960 0.001 0.000 0.257 58 G HA3 -0.209 3.751 3.960 0.001 0.000 0.257 58 G C 0.281 175.180 174.900 -0.001 0.000 0.983 58 G CA 0.242 45.343 45.100 0.003 0.000 0.676 58 G HN 0.877 nan 8.290 nan 0.000 0.528 59 V N 0.215 120.126 119.914 -0.005 0.000 2.655 59 V HA 0.426 4.547 4.120 0.001 0.000 0.300 59 V C 1.475 177.562 176.094 -0.011 0.000 1.044 59 V CA 1.409 63.705 62.300 -0.008 0.000 1.095 59 V CB 1.410 33.227 31.823 -0.009 0.000 0.952 59 V HN 0.371 nan 8.190 nan 0.000 0.485 60 T N 1.613 116.160 114.554 -0.011 0.000 2.964 60 T HA 0.068 4.418 4.350 0.001 0.000 0.249 60 T C 0.720 175.413 174.700 -0.011 0.000 1.000 60 T CA 0.031 62.124 62.100 -0.011 0.000 0.992 60 T CB 0.160 69.022 68.868 -0.009 0.000 1.087 60 T HN 0.628 nan 8.240 nan 0.000 0.489 61 Q N 2.313 122.105 119.800 -0.012 0.000 2.472 61 Q HA 0.384 4.724 4.340 0.001 0.000 0.227 61 Q C -1.033 174.960 176.000 -0.012 0.000 1.156 61 Q CA 0.235 56.030 55.803 -0.012 0.000 0.924 61 Q CB 0.151 28.881 28.738 -0.013 0.000 1.354 61 Q HN 0.489 nan 8.270 nan 0.000 0.525 62 L N 1.526 122.743 121.223 -0.011 0.000 2.377 62 L HA 0.679 5.019 4.340 0.001 0.000 0.270 62 L C -0.461 176.403 176.870 -0.010 0.000 0.991 62 L CA -0.778 54.055 54.840 -0.011 0.000 0.851 62 L CB 1.689 43.740 42.059 -0.013 0.000 1.218 62 L HN 0.375 nan 8.230 nan 0.000 0.420 63 A N 2.351 125.167 122.820 -0.007 0.000 2.342 63 A HA 0.975 5.296 4.320 0.001 0.000 0.323 63 A C -0.098 177.484 177.584 -0.004 0.000 1.125 63 A CA -0.306 51.727 52.037 -0.006 0.000 0.785 63 A CB 1.658 20.655 19.000 -0.005 0.000 1.221 63 A HN 0.698 nan 8.150 nan 0.000 0.463 64 G N -0.350 108.446 108.800 -0.006 0.000 2.684 64 G HA2 0.532 4.493 3.960 0.001 0.000 0.290 64 G HA3 0.532 4.493 3.960 0.001 0.000 0.290 64 G C -0.361 174.534 174.900 -0.008 0.000 1.425 64 G CA -0.516 44.581 45.100 -0.004 0.000 0.822 64 G HN 0.625 nan 8.290 nan 0.000 0.482 65 L N -0.338 120.881 121.223 -0.006 0.000 2.803 65 L HA 0.598 4.939 4.340 0.001 0.000 0.246 65 L C 0.879 177.729 176.870 -0.033 0.000 1.100 65 L CA 0.536 55.370 54.840 -0.010 0.000 0.919 65 L CB 0.770 42.834 42.059 0.007 0.000 1.285 65 L HN 0.722 nan 8.230 nan 0.000 0.522 66 A N 0.561 123.354 122.820 -0.044 0.000 2.589 66 A HA 0.806 5.127 4.320 0.001 0.000 0.296 66 A C -1.246 176.237 177.584 -0.168 0.000 1.062 66 A CA -0.509 51.443 52.037 -0.142 0.000 0.686 66 A CB 1.470 20.413 19.000 -0.096 0.000 1.282 66 A HN 0.095 nan 8.150 nan 0.000 0.404 67 R N 0.631 120.918 120.500 -0.355 0.000 2.533 67 R HA 0.544 4.884 4.340 0.001 0.000 0.288 67 R C -2.056 173.998 176.300 -0.410 0.000 1.039 67 R CA -0.416 55.546 56.100 -0.229 0.000 0.909 67 R CB 1.887 32.111 30.300 -0.127 0.000 1.195 67 R HN 0.674 nan 8.270 nan 0.000 0.438 68 Y N 1.881 122.187 120.300 0.009 0.000 2.393 68 Y HA 0.315 4.866 4.550 0.002 0.000 0.341 68 Y C -1.649 174.257 175.900 0.010 0.000 0.988 68 Y CA -2.451 55.658 58.100 0.016 0.000 1.078 68 Y CB 1.656 40.127 38.460 0.020 0.000 1.203 68 Y HN 0.399 nan 8.280 nan 0.000 0.453 69 P HA -0.137 nan 4.420 nan 0.000 0.216 69 P C -0.124 177.211 177.300 0.059 0.000 1.153 69 P CA 1.289 64.439 63.100 0.083 0.000 0.848 69 P CB 0.312 32.060 31.700 0.080 0.000 0.787 70 Q N 0.650 120.482 119.800 0.053 0.000 2.311 70 Q HA 0.062 4.403 4.340 0.001 0.000 0.272 70 Q C -1.874 174.118 176.000 -0.014 0.000 1.012 70 Q CA -1.347 54.436 55.803 -0.033 0.000 0.891 70 Q CB -0.376 28.286 28.738 -0.126 0.000 1.201 70 Q HN 0.260 nan 8.270 nan 0.000 0.391 71 P HA 0.111 nan 4.420 nan 0.000 0.226 71 P C -0.667 176.612 177.300 -0.034 0.000 1.783 71 P CA 0.354 63.442 63.100 -0.020 0.000 0.980 71 P CB -0.013 31.674 31.700 -0.021 0.000 1.967 72 M N 0.357 119.934 119.600 -0.038 0.000 2.727 72 M HA 0.634 5.115 4.480 0.001 0.000 0.300 72 M C 0.334 176.606 176.300 -0.045 0.000 1.246 72 M CA -1.253 54.018 55.300 -0.048 0.000 0.835 72 M CB 1.947 34.507 32.600 -0.067 0.000 1.755 72 M HN -0.090 nan 8.290 nan 0.000 0.473 73 A N 0.959 123.750 122.820 -0.048 0.000 2.507 73 A HA 0.263 4.583 4.320 0.001 0.000 0.235 73 A C -1.966 175.566 177.584 -0.088 0.000 1.070 73 A CA -0.878 51.128 52.037 -0.050 0.000 0.768 73 A CB -0.749 18.225 19.000 -0.044 0.000 1.011 73 A HN 0.621 nan 8.150 nan 0.000 0.502 74 P HA -0.295 nan 4.420 nan 0.000 0.217 74 P C 1.736 178.886 177.300 -0.250 0.000 1.162 74 P CA 2.889 65.889 63.100 -0.167 0.000 0.901 74 P CB 0.033 31.686 31.700 -0.078 0.000 0.793 75 A N -0.375 122.356 122.820 -0.147 0.000 1.883 75 A HA -0.184 4.137 4.320 0.001 0.000 0.217 75 A C 2.369 179.876 177.584 -0.128 0.000 1.186 75 A CA 2.571 54.531 52.037 -0.127 0.000 0.624 75 A CB -1.691 17.267 19.000 -0.070 0.000 0.822 75 A HN 0.216 nan 8.150 nan 0.000 0.444 76 A N -0.213 122.546 122.820 -0.101 0.000 1.883 76 A HA 0.107 4.428 4.320 0.001 0.000 0.217 76 A C 2.545 180.078 177.584 -0.085 0.000 1.186 76 A CA 2.414 54.409 52.037 -0.070 0.000 0.624 76 A CB -1.144 17.824 19.000 -0.054 0.000 0.822 76 A HN 1.142 nan 8.150 nan 0.000 0.444 77 A N -0.159 122.562 122.820 -0.165 0.000 1.883 77 A HA 0.112 4.432 4.320 0.001 0.000 0.217 77 A C 2.546 179.972 177.584 -0.263 0.000 1.186 77 A CA 2.391 54.312 52.037 -0.193 0.000 0.624 77 A CB -1.148 17.706 19.000 -0.244 0.000 0.822 77 A HN 1.145 nan 8.150 nan 0.000 0.444 78 A N -0.566 121.912 122.820 -0.569 0.000 1.902 78 A HA -0.195 4.125 4.320 0.001 0.000 0.217 78 A C 2.053 179.590 177.584 -0.079 0.000 1.181 78 A CA 1.861 53.656 52.037 -0.404 0.000 0.623 78 A CB -0.561 18.196 19.000 -0.405 0.000 0.818 78 A HN 0.695 nan 8.150 nan 0.000 0.443 79 E N -1.124 119.034 120.200 -0.070 0.000 2.051 79 E HA -0.273 4.078 4.350 0.001 0.000 0.192 79 E C 2.026 178.642 176.600 0.028 0.000 0.991 79 E CA 1.171 57.564 56.400 -0.012 0.000 0.799 79 E CB -0.352 29.341 29.700 -0.011 0.000 0.748 79 E HN 0.799 nan 8.360 nan 0.000 0.449 80 H N -0.195 118.856 119.070 -0.032 0.000 2.387 80 H HA -0.051 4.506 4.556 0.001 0.000 0.299 80 H C 1.751 177.092 175.328 0.022 0.000 1.090 80 H CA 1.559 57.604 56.048 -0.005 0.000 1.332 80 H CB 0.095 29.854 29.762 -0.005 0.000 1.386 80 H HN 0.277 nan 8.280 nan 0.000 0.516 81 A N 0.083 122.983 122.820 0.133 0.000 2.015 81 A HA 0.071 4.391 4.320 0.001 0.000 0.219 81 A C 2.029 179.645 177.584 0.053 0.000 1.163 81 A CA 1.365 53.484 52.037 0.137 0.000 0.646 81 A CB -0.725 18.448 19.000 0.288 0.000 0.806 81 A HN 0.671 nan 8.150 nan 0.000 0.448 82 G N -2.142 106.673 108.800 0.026 0.000 2.160 82 G HA2 -0.245 3.715 3.960 0.001 0.000 0.251 82 G HA3 -0.245 3.715 3.960 0.001 0.000 0.251 82 G C 0.007 174.935 174.900 0.046 0.000 1.008 82 G CA 0.605 45.713 45.100 0.014 0.000 0.724 82 G HN 0.469 nan 8.290 nan 0.000 0.514 83 M N 0.320 119.976 119.600 0.093 0.000 2.165 83 M HA 0.616 5.097 4.480 0.001 0.000 0.283 83 M C 0.452 176.845 176.300 0.155 0.000 0.978 83 M CA -0.282 55.093 55.300 0.125 0.000 0.948 83 M CB 2.114 34.809 32.600 0.158 0.000 1.599 83 M HN 0.551 nan 8.290 nan 0.000 0.450 84 A N 3.745 126.624 122.820 0.099 0.000 2.536 84 A HA 0.362 4.682 4.320 0.001 0.000 0.234 84 A C 0.000 177.669 177.584 0.141 0.000 1.076 84 A CA -0.021 52.065 52.037 0.082 0.000 0.769 84 A CB 0.207 19.238 19.000 0.052 0.000 1.020 84 A HN 0.887 nan 8.150 nan 0.000 0.508 85 L N 1.451 122.732 121.223 0.096 0.000 2.474 85 L HA 0.210 4.551 4.340 0.001 0.000 0.259 85 L C -1.725 175.208 176.870 0.106 0.000 1.232 85 L CA -1.534 53.384 54.840 0.131 0.000 0.821 85 L CB -0.050 42.038 42.059 0.049 0.000 1.108 85 L HN 0.480 nan 8.230 nan 0.000 0.495 86 P HA 0.037 nan 4.420 nan 0.000 0.269 86 P C -0.941 176.385 177.300 0.043 0.000 1.217 86 P CA -0.239 62.899 63.100 0.063 0.000 0.783 86 P CB 0.447 32.182 31.700 0.058 0.000 0.898 87 A N 1.958 124.797 122.820 0.031 0.000 2.351 87 A HA 0.158 4.479 4.320 0.001 0.000 0.257 87 A C 1.758 179.353 177.584 0.020 0.000 1.087 87 A CA -0.254 51.797 52.037 0.022 0.000 0.798 87 A CB -0.125 18.886 19.000 0.017 0.000 1.033 87 A HN 0.650 nan 8.150 nan 0.000 0.488 88 R N 0.003 120.513 120.500 0.016 0.000 2.096 88 R HA -0.191 4.150 4.340 0.001 0.000 0.240 88 R C 0.797 177.105 176.300 0.012 0.000 1.139 88 R CA 2.381 58.489 56.100 0.014 0.000 0.952 88 R CB -0.258 30.049 30.300 0.011 0.000 0.854 88 R HN 0.838 nan 8.270 nan 0.000 0.436 89 D N 0.263 120.669 120.400 0.010 0.000 2.144 89 D HA -0.161 4.480 4.640 0.001 0.000 0.199 89 D C 2.034 178.339 176.300 0.008 0.000 0.984 89 D CA 1.128 55.133 54.000 0.008 0.000 0.834 89 D CB -0.261 40.543 40.800 0.007 0.000 0.955 89 D HN 0.447 nan 8.370 nan 0.000 0.465 90 Q N 0.174 119.980 119.800 0.011 0.000 2.045 90 Q HA -0.147 4.194 4.340 0.001 0.000 0.206 90 Q C 2.484 178.490 176.000 0.011 0.000 0.991 90 Q CA 0.993 56.802 55.803 0.010 0.000 0.851 90 Q CB -0.091 28.655 28.738 0.014 0.000 0.911 90 Q HN 0.378 nan 8.270 nan 0.000 0.418 91 I N 0.032 120.610 120.570 0.014 0.000 2.163 91 I HA -0.234 3.937 4.170 0.001 0.000 0.240 91 I C 2.327 178.450 176.117 0.010 0.000 1.081 91 I CA 0.947 62.256 61.300 0.014 0.000 1.353 91 I CB -0.440 37.571 38.000 0.018 0.000 1.054 91 I HN 0.058 nan 8.210 nan 0.000 0.407 92 V N 0.973 120.893 119.914 0.009 0.000 2.343 92 V HA -0.250 3.871 4.120 0.001 0.000 0.247 92 V C 2.566 178.663 176.094 0.004 0.000 1.051 92 V CA 1.829 64.132 62.300 0.007 0.000 1.036 92 V CB -0.752 31.074 31.823 0.007 0.000 0.654 92 V HN 0.367 nan 8.190 nan 0.000 0.451 93 R N -0.643 119.860 120.500 0.004 0.000 2.090 93 R HA -0.001 4.340 4.340 0.001 0.000 0.228 93 R C 2.326 178.627 176.300 0.001 0.000 1.110 93 R CA 0.991 57.092 56.100 0.002 0.000 0.973 93 R CB -0.383 29.918 30.300 0.002 0.000 0.869 93 R HN 0.390 nan 8.270 nan 0.000 0.440 94 L N 0.881 122.106 121.223 0.002 0.000 1.990 94 L HA -0.255 4.086 4.340 0.001 0.000 0.213 94 L C 2.118 178.988 176.870 -0.001 0.000 1.072 94 L CA 1.822 56.663 54.840 0.001 0.000 0.755 94 L CB -0.248 41.812 42.059 0.003 0.000 0.889 94 L HN 0.239 nan 8.230 nan 0.000 0.432 95 I N -0.231 120.340 120.570 0.001 0.000 2.179 95 I HA -0.280 3.890 4.170 0.001 0.000 0.242 95 I C 2.785 178.899 176.117 -0.003 0.000 1.088 95 I CA 1.208 62.507 61.300 -0.001 0.000 1.357 95 I CB -0.560 37.441 38.000 0.002 0.000 1.051 95 I HN 0.291 nan 8.210 nan 0.000 0.409 96 A N 0.389 123.208 122.820 -0.002 0.000 1.940 96 A HA -0.239 4.082 4.320 0.001 0.000 0.219 96 A C 1.926 179.506 177.584 -0.006 0.000 1.176 96 A CA 2.075 54.110 52.037 -0.004 0.000 0.631 96 A CB -0.553 18.445 19.000 -0.002 0.000 0.814 96 A HN 0.365 nan 8.150 nan 0.000 0.446 97 D N -0.257 120.140 120.400 -0.005 0.000 2.224 97 D HA -0.030 4.610 4.640 0.001 0.000 0.205 97 D C 1.852 178.147 176.300 -0.008 0.000 0.965 97 D CA 0.646 54.642 54.000 -0.006 0.000 0.852 97 D CB -0.172 40.625 40.800 -0.005 0.000 0.947 97 D HN 0.460 nan 8.370 nan 0.000 0.494 98 L N 0.336 121.554 121.223 -0.009 0.000 2.156 98 L HA -0.069 4.272 4.340 0.001 0.000 0.208 98 L C 0.655 177.516 176.870 -0.014 0.000 1.095 98 L CA 0.234 55.067 54.840 -0.011 0.000 0.770 98 L CB -0.180 41.872 42.059 -0.011 0.000 0.914 98 L HN -0.129 nan 8.230 nan 0.000 0.439 99 D N 0.983 121.375 120.400 -0.014 0.000 2.472 99 D HA 0.067 4.707 4.640 0.001 0.000 0.248 99 D C -0.019 176.270 176.300 -0.018 0.000 1.174 99 D CA 0.644 54.634 54.000 -0.017 0.000 0.883 99 D CB 0.498 41.289 40.800 -0.015 0.000 1.149 99 D HN 0.010 nan 8.370 nan 0.000 0.488 100 R N 3.276 123.764 120.500 -0.021 0.000 2.836 100 R HA 0.456 4.797 4.340 0.001 0.000 0.269 100 R C -2.509 173.776 176.300 -0.025 0.000 1.010 100 R CA -1.936 54.152 56.100 -0.021 0.000 0.930 100 R CB 1.462 31.749 30.300 -0.020 0.000 1.218 100 R HN 0.312 nan 8.270 nan 0.000 0.473 101 P HA 0.078 nan 4.420 nan 0.000 0.271 101 P C 0.404 177.685 177.300 -0.030 0.000 1.216 101 P CA 0.510 63.595 63.100 -0.026 0.000 0.776 101 P CB 0.574 32.262 31.700 -0.021 0.000 0.881 102 G N 1.487 110.265 108.800 -0.037 0.000 2.155 102 G HA2 -0.287 3.674 3.960 0.001 0.000 0.257 102 G HA3 -0.287 3.674 3.960 0.001 0.000 0.257 102 G C 0.206 175.077 174.900 -0.048 0.000 0.983 102 G CA 0.361 45.435 45.100 -0.042 0.000 0.676 102 G HN 0.780 nan 8.290 nan 0.000 0.528 103 R N -0.160 120.312 120.500 -0.048 0.000 2.445 103 R HA 0.721 5.061 4.340 0.001 0.000 0.308 103 R C -0.370 175.894 176.300 -0.061 0.000 0.961 103 R CA -1.057 55.014 56.100 -0.049 0.000 0.862 103 R CB 0.881 31.158 30.300 -0.037 0.000 1.144 103 R HN 0.162 nan 8.270 nan 0.000 0.447 104 L N 4.633 125.814 121.223 -0.071 0.000 2.265 104 L HA 0.434 4.774 4.340 0.001 0.000 0.289 104 L C -0.991 175.842 176.870 -0.062 0.000 1.033 104 L CA -0.270 54.519 54.840 -0.085 0.000 0.814 104 L CB 1.708 43.695 42.059 -0.119 0.000 1.203 104 L HN 0.834 nan 8.230 nan 0.000 0.423 105 T N 6.301 120.825 114.554 -0.051 0.000 2.749 105 T HA 0.453 4.804 4.350 0.001 0.000 0.287 105 T C 0.019 174.702 174.700 -0.028 0.000 0.970 105 T CA -0.317 61.763 62.100 -0.034 0.000 0.980 105 T CB 0.875 69.728 68.868 -0.025 0.000 0.924 105 T HN 0.394 nan 8.240 nan 0.000 0.456 106 L N 3.670 124.881 121.223 -0.021 0.000 2.295 106 L HA 0.596 4.936 4.340 0.001 0.000 0.285 106 L C -0.377 176.495 176.870 0.004 0.000 1.035 106 L CA -1.073 53.763 54.840 -0.007 0.000 0.806 106 L CB 1.421 43.478 42.059 -0.004 0.000 1.214 106 L HN 0.312 nan 8.230 nan 0.000 0.426 107 V N 2.579 122.500 119.914 0.012 0.000 2.334 107 V HA 0.216 4.336 4.120 0.001 0.000 0.281 107 V C 0.074 176.182 176.094 0.024 0.000 1.016 107 V CA -0.635 61.674 62.300 0.015 0.000 0.832 107 V CB 1.384 33.215 31.823 0.014 0.000 0.999 107 V HN 0.744 nan 8.190 nan 0.000 0.439 108 E N 3.750 123.964 120.200 0.024 0.000 2.229 108 E HA 0.539 4.890 4.350 0.001 0.000 0.283 108 E C 0.628 177.245 176.600 0.028 0.000 1.030 108 E CA -0.234 56.184 56.400 0.030 0.000 0.836 108 E CB 1.260 30.977 29.700 0.029 0.000 1.068 108 E HN 0.793 nan 8.360 nan 0.000 0.401 109 G N 2.574 111.391 108.800 0.029 0.000 2.563 109 G HA2 0.542 4.503 3.960 0.001 0.000 0.283 109 G HA3 0.542 4.503 3.960 0.001 0.000 0.283 109 G C -0.933 173.982 174.900 0.025 0.000 1.309 109 G CA -0.124 44.991 45.100 0.025 0.000 1.022 109 G HN 0.638 nan 8.290 nan 0.000 0.501 110 A N -1.722 121.110 122.820 0.021 0.000 2.530 110 A HA 0.666 4.987 4.320 0.001 0.000 0.279 110 A C 0.556 178.144 177.584 0.007 0.000 1.109 110 A CA 0.507 52.555 52.037 0.019 0.000 0.763 110 A CB 0.627 19.646 19.000 0.032 0.000 1.257 110 A HN 2.482 nan 8.150 nan 0.000 0.424 111 G N 0.956 109.756 108.800 0.000 0.000 2.176 111 G HA2 0.455 4.416 3.960 0.001 0.000 0.232 111 G HA3 0.455 4.416 3.960 0.001 0.000 0.232 111 G C 1.479 176.369 174.900 -0.018 0.000 0.986 111 G CA 0.716 45.809 45.100 -0.012 0.000 0.643 111 G HN 3.117 nan 8.290 nan 0.000 0.522 112 G N -1.870 106.923 108.800 -0.012 0.000 2.515 112 G HA2 0.256 4.217 3.960 0.001 0.000 0.686 112 G HA3 0.256 4.217 3.960 0.001 0.000 0.686 112 G C 0.375 175.270 174.900 -0.008 0.000 1.274 112 G CA 0.042 45.132 45.100 -0.017 0.000 0.874 112 G HN 1.526 nan 8.290 nan 0.000 0.631 113 L N -0.246 120.973 121.223 -0.006 0.000 2.079 113 L HA 0.126 4.467 4.340 0.001 0.000 0.210 113 L C 2.238 179.109 176.870 0.001 0.000 1.081 113 L CA 2.420 57.262 54.840 0.003 0.000 0.752 113 L CB -0.306 41.757 42.059 0.006 0.000 0.896 113 L HN 0.578 nan 8.230 nan 0.000 0.433 114 L N -1.430 119.791 121.223 -0.004 0.000 2.664 114 L HA 0.254 4.595 4.340 0.001 0.000 0.233 114 L C 0.545 177.412 176.870 -0.006 0.000 1.113 114 L CA 0.229 55.067 54.840 -0.003 0.000 0.896 114 L CB -0.202 41.856 42.059 -0.003 0.000 1.163 114 L HN 0.126 nan 8.230 nan 0.000 0.497 115 V N -2.148 117.760 119.914 -0.009 0.000 2.834 115 V HA 0.275 4.396 4.120 0.001 0.000 0.301 115 V C 0.584 176.672 176.094 -0.010 0.000 1.066 115 V CA -1.059 61.233 62.300 -0.013 0.000 1.052 115 V CB 0.835 32.647 31.823 -0.019 0.000 1.021 115 V HN 0.285 nan 8.190 nan 0.000 0.480 116 E N 1.837 122.029 120.200 -0.014 0.000 2.480 116 E HA 0.071 4.422 4.350 0.001 0.000 0.258 116 E C 0.114 176.706 176.600 -0.013 0.000 0.984 116 E CA 0.081 56.473 56.400 -0.013 0.000 0.930 116 E CB 0.741 30.430 29.700 -0.019 0.000 0.936 116 E HN 0.859 nan 8.360 nan 0.000 0.466 117 L N 3.083 124.306 121.223 -0.001 0.000 2.577 117 L HA 0.380 4.720 4.340 0.001 0.000 0.225 117 L C 0.175 177.057 176.870 0.020 0.000 1.053 117 L CA 0.395 55.241 54.840 0.010 0.000 0.866 117 L CB 0.534 42.603 42.059 0.016 0.000 1.132 117 L HN 0.569 nan 8.230 nan 0.000 0.486 118 A N -0.272 122.558 122.820 0.016 0.000 2.515 118 A HA 0.547 4.868 4.320 0.001 0.000 0.296 118 A C -1.013 176.579 177.584 0.014 0.000 1.094 118 A CA -0.634 51.416 52.037 0.022 0.000 0.718 118 A CB 1.247 20.261 19.000 0.023 0.000 1.307 118 A HN 0.013 nan 8.150 nan 0.000 0.408 119 E N 1.630 121.840 120.200 0.018 0.000 2.360 119 E HA 0.367 4.717 4.350 0.001 0.000 0.269 119 E C -2.429 174.178 176.600 0.011 0.000 1.022 119 E CA -1.363 55.045 56.400 0.013 0.000 0.887 119 E CB 0.450 30.160 29.700 0.017 0.000 0.990 119 E HN 0.341 nan 8.360 nan 0.000 0.426 120 P HA 0.279 nan 4.420 nan 0.000 0.301 120 P C 0.325 177.626 177.300 0.002 0.000 1.385 120 P CA -0.474 62.628 63.100 0.004 0.000 0.902 120 P CB 1.271 32.974 31.700 0.004 0.000 0.965 121 G N 2.252 111.052 108.800 -0.000 0.000 2.148 121 G HA2 -0.202 3.759 3.960 0.001 0.000 0.254 121 G HA3 -0.202 3.759 3.960 0.001 0.000 0.254 121 G C -0.050 174.850 174.900 0.001 0.000 0.981 121 G CA -0.071 45.028 45.100 -0.001 0.000 0.670 121 G HN 0.494 nan 8.290 nan 0.000 0.528 122 V N 1.968 121.884 119.914 0.003 0.000 2.488 122 V HA 0.598 4.719 4.120 0.001 0.000 0.277 122 V C 1.133 177.230 176.094 0.005 0.000 1.046 122 V CA 0.379 62.682 62.300 0.005 0.000 0.986 122 V CB 0.982 32.810 31.823 0.008 0.000 0.989 122 V HN 0.745 nan 8.190 nan 0.000 0.475 123 T N 2.206 116.763 114.554 0.006 0.000 2.937 123 T HA 0.443 4.794 4.350 0.001 0.000 0.283 123 T C 1.078 175.783 174.700 0.009 0.000 1.012 123 T CA -0.688 61.416 62.100 0.006 0.000 0.997 123 T CB 1.337 70.207 68.868 0.004 0.000 1.136 123 T HN 0.343 nan 8.240 nan 0.000 0.551 124 L N 0.086 121.315 121.223 0.010 0.000 2.083 124 L HA -0.036 4.304 4.340 0.001 0.000 0.209 124 L C 3.050 179.928 176.870 0.014 0.000 1.083 124 L CA 1.332 56.180 54.840 0.013 0.000 0.752 124 L CB -0.427 41.641 42.059 0.014 0.000 0.899 124 L HN 0.796 nan 8.230 nan 0.000 0.433 125 R N -0.062 120.445 120.500 0.012 0.000 2.091 125 R HA -0.195 4.145 4.340 0.001 0.000 0.238 125 R C 1.758 178.065 176.300 0.012 0.000 1.136 125 R CA 1.909 58.017 56.100 0.013 0.000 0.959 125 R CB -0.123 30.184 30.300 0.012 0.000 0.856 125 R HN 0.445 nan 8.270 nan 0.000 0.437 126 D N -0.268 120.138 120.400 0.011 0.000 2.117 126 D HA -0.116 4.524 4.640 0.001 0.000 0.198 126 D C 1.962 178.268 176.300 0.010 0.000 0.982 126 D CA 0.964 54.970 54.000 0.010 0.000 0.828 126 D CB -0.177 40.628 40.800 0.008 0.000 0.967 126 D HN 0.050 nan 8.370 nan 0.000 0.464 127 V N 1.661 121.582 119.914 0.011 0.000 2.332 127 V HA -0.261 3.860 4.120 0.001 0.000 0.248 127 V C 2.581 178.682 176.094 0.012 0.000 1.055 127 V CA 1.822 64.129 62.300 0.011 0.000 1.038 127 V CB -0.849 30.982 31.823 0.013 0.000 0.651 127 V HN 0.175 nan 8.190 nan 0.000 0.450 128 A N -0.116 122.712 122.820 0.014 0.000 1.892 128 A HA -0.201 4.119 4.320 0.001 0.000 0.218 128 A C 2.410 180.002 177.584 0.013 0.000 1.188 128 A CA 2.370 54.416 52.037 0.015 0.000 0.631 128 A CB -0.819 18.193 19.000 0.019 0.000 0.822 128 A HN 0.341 nan 8.150 nan 0.000 0.447 129 V N 0.646 120.567 119.914 0.012 0.000 2.255 129 V HA -0.290 3.831 4.120 0.001 0.000 0.247 129 V C 2.247 178.347 176.094 0.009 0.000 1.051 129 V CA 2.440 64.746 62.300 0.011 0.000 1.018 129 V CB -0.965 30.864 31.823 0.010 0.000 0.641 129 V HN 0.511 nan 8.190 nan 0.000 0.445 130 D N 0.271 120.676 120.400 0.008 0.000 2.149 130 D HA -0.128 4.513 4.640 0.001 0.000 0.198 130 D C 1.756 178.060 176.300 0.006 0.000 0.990 130 D CA 1.858 55.862 54.000 0.007 0.000 0.839 130 D CB -0.223 40.581 40.800 0.007 0.000 0.948 130 D HN 0.560 nan 8.370 nan 0.000 0.460 131 V N -3.525 116.393 119.914 0.006 0.000 3.444 131 V HA 0.633 4.754 4.120 0.001 0.000 0.308 131 V C 0.902 176.998 176.094 0.004 0.000 1.371 131 V CA 0.280 62.582 62.300 0.004 0.000 1.141 131 V CB -0.303 31.522 31.823 0.003 0.000 1.037 131 V HN 0.141 nan 8.190 nan 0.000 0.433 132 A N -0.233 122.590 122.820 0.006 0.000 2.822 132 A HA -0.026 4.295 4.320 0.001 0.000 0.287 132 A C 0.799 178.387 177.584 0.008 0.000 1.479 132 A CA 0.802 52.843 52.037 0.007 0.000 0.779 132 A CB -1.973 17.029 19.000 0.004 0.000 1.022 132 A HN 2.275 nan 8.150 nan 0.000 0.532 133 A N -0.522 122.305 122.820 0.011 0.000 2.354 133 A HA 0.802 5.123 4.320 0.001 0.000 0.269 133 A C 0.831 178.429 177.584 0.023 0.000 1.109 133 A CA 0.514 52.559 52.037 0.013 0.000 0.800 133 A CB 0.395 19.404 19.000 0.014 0.000 1.045 133 A HN 2.260 nan 8.150 nan 0.000 0.489 134 A N 0.953 123.791 122.820 0.030 0.000 2.272 134 A HA 0.694 5.014 4.320 0.001 0.000 0.275 134 A C 0.455 178.072 177.584 0.054 0.000 1.096 134 A CA 0.149 52.214 52.037 0.046 0.000 0.822 134 A CB 0.354 19.392 19.000 0.063 0.000 1.088 134 A HN 2.166 nan 8.150 nan 0.000 0.495 135 A N 0.281 123.139 122.820 0.063 0.000 2.318 135 A HA 0.597 4.918 4.320 0.001 0.000 0.317 135 A C -0.836 176.802 177.584 0.089 0.000 1.159 135 A CA -0.419 51.658 52.037 0.066 0.000 0.799 135 A CB 0.613 19.643 19.000 0.050 0.000 1.194 135 A HN 1.157 nan 8.150 nan 0.000 0.479 136 L N 3.759 125.044 121.223 0.104 0.000 2.275 136 L HA 0.601 4.941 4.340 0.001 0.000 0.288 136 L C -0.740 176.187 176.870 0.095 0.000 1.046 136 L CA -0.066 54.851 54.840 0.129 0.000 0.805 136 L CB 1.531 43.702 42.059 0.187 0.000 1.193 136 L HN 0.414 nan 8.230 nan 0.000 0.426 137 V N 6.083 126.043 119.914 0.076 0.000 2.370 137 V HA 0.395 4.516 4.120 0.001 0.000 0.283 137 V C -0.183 175.946 176.094 0.058 0.000 1.023 137 V CA -0.756 61.579 62.300 0.058 0.000 0.857 137 V CB 1.586 33.436 31.823 0.044 0.000 0.985 137 V HN 0.496 nan 8.190 nan 0.000 0.443 138 V N 6.437 126.389 119.914 0.062 0.000 2.432 138 V HA 0.573 4.694 4.120 0.001 0.000 0.275 138 V C 0.124 176.252 176.094 0.056 0.000 1.043 138 V CA -0.266 62.073 62.300 0.064 0.000 0.925 138 V CB 1.437 33.304 31.823 0.075 0.000 0.985 138 V HN 0.767 nan 8.190 nan 0.000 0.466 139 V N 1.708 121.656 119.914 0.057 0.000 3.102 139 V HA 0.891 5.012 4.120 0.001 0.000 0.312 139 V C 0.029 176.170 176.094 0.077 0.000 1.135 139 V CA -0.407 61.933 62.300 0.066 0.000 1.022 139 V CB 2.033 33.891 31.823 0.058 0.000 1.056 139 V HN 0.866 nan 8.190 nan 0.000 0.436 140 T N -0.583 114.024 114.554 0.089 0.000 2.862 140 T HA 0.731 5.081 4.350 0.001 0.000 0.276 140 T C 0.785 175.550 174.700 0.108 0.000 0.974 140 T CA -0.055 62.102 62.100 0.094 0.000 0.966 140 T CB 1.590 70.508 68.868 0.083 0.000 1.072 140 T HN 1.762 nan 8.240 nan 0.000 0.538 141 A N 0.281 123.178 122.820 0.128 0.000 2.387 141 A HA 0.310 4.631 4.320 0.001 0.000 0.234 141 A C 0.319 177.948 177.584 0.076 0.000 1.253 141 A CA -0.400 51.729 52.037 0.154 0.000 0.894 141 A CB -0.395 18.780 19.000 0.291 0.000 0.963 141 A HN 0.815 nan 8.150 nan 0.000 0.508 142 D N -0.443 119.987 120.400 0.050 0.000 2.354 142 D HA 0.300 4.941 4.640 0.001 0.000 0.247 142 D C 0.066 176.374 176.300 0.013 0.000 1.138 142 D CA -0.397 53.615 54.000 0.020 0.000 0.958 142 D CB 0.638 41.450 40.800 0.020 0.000 1.144 142 D HN 0.090 nan 8.370 nan 0.000 0.458 143 L N 0.862 122.083 121.223 -0.003 0.000 2.640 143 L HA 0.177 4.518 4.340 0.001 0.000 0.280 143 L C 1.499 178.347 176.870 -0.037 0.000 1.229 143 L CA 1.618 56.447 54.840 -0.018 0.000 0.919 143 L CB -0.303 41.744 42.059 -0.021 0.000 1.168 143 L HN 0.757 nan 8.230 nan 0.000 0.496 144 G N 1.815 110.570 108.800 -0.074 0.000 2.218 144 G HA2 -0.319 3.641 3.960 0.001 0.000 0.216 144 G HA3 -0.319 3.641 3.960 0.001 0.000 0.216 144 G C 0.908 175.681 174.900 -0.211 0.000 0.994 144 G CA 0.510 45.503 45.100 -0.179 0.000 0.637 144 G HN 0.754 nan 8.290 nan 0.000 0.505 145 T N 0.515 115.035 114.554 -0.056 0.000 2.857 145 T HA 0.161 4.512 4.350 0.001 0.000 0.266 145 T C 2.571 177.276 174.700 0.008 0.000 1.048 145 T CA 1.689 63.800 62.100 0.019 0.000 1.139 145 T CB -0.217 68.685 68.868 0.056 0.000 0.874 145 T HN 0.381 nan 8.240 nan 0.000 0.455 146 L N 1.178 122.390 121.223 -0.018 0.000 2.017 146 L HA -0.062 4.279 4.340 0.001 0.000 0.208 146 L C 2.697 179.556 176.870 -0.019 0.000 1.073 146 L CA 1.718 56.552 54.840 -0.011 0.000 0.745 146 L CB -0.749 41.301 42.059 -0.014 0.000 0.894 146 L HN 0.330 nan 8.230 nan 0.000 0.432 147 N N -0.063 118.596 118.700 -0.069 0.000 2.043 147 N HA -0.230 4.511 4.740 0.001 0.000 0.193 147 N C 1.860 177.371 175.510 0.001 0.000 1.037 147 N CA 1.827 54.834 53.050 -0.072 0.000 0.851 147 N CB -0.191 38.205 38.487 -0.152 0.000 1.027 147 N HN 0.372 nan 8.380 nan 0.000 0.422 148 H N -1.542 117.534 119.070 0.010 0.000 2.353 148 H HA -0.059 4.498 4.556 0.001 0.000 0.300 148 H C 1.682 177.017 175.328 0.012 0.000 1.090 148 H CA 1.627 57.682 56.048 0.012 0.000 1.327 148 H CB -0.108 29.662 29.762 0.014 0.000 1.383 148 H HN 0.254 nan 8.280 nan 0.000 0.508 149 T N 0.779 115.413 114.554 0.135 0.000 2.708 149 T HA -0.136 4.215 4.350 0.001 0.000 0.266 149 T C 1.813 176.546 174.700 0.054 0.000 1.037 149 T CA 1.258 63.404 62.100 0.076 0.000 1.146 149 T CB -0.083 68.814 68.868 0.050 0.000 0.865 149 T HN 0.332 nan 8.240 nan 0.000 0.435 150 K N 0.298 120.724 120.400 0.043 0.000 2.097 150 K HA -0.006 4.315 4.320 0.001 0.000 0.206 150 K C 2.156 178.778 176.600 0.037 0.000 1.049 150 K CA 0.740 57.045 56.287 0.030 0.000 0.933 150 K CB -0.271 32.240 32.500 0.018 0.000 0.717 150 K HN 0.114 nan 8.250 nan 0.000 0.442 151 L N 1.106 122.361 121.223 0.053 0.000 2.046 151 L HA -0.162 4.178 4.340 0.001 0.000 0.208 151 L C 2.208 179.105 176.870 0.045 0.000 1.077 151 L CA 1.884 56.757 54.840 0.055 0.000 0.747 151 L CB -1.112 41.000 42.059 0.088 0.000 0.896 151 L HN 0.176 nan 8.230 nan 0.000 0.432 152 T N -0.480 114.103 114.554 0.050 0.000 2.777 152 T HA -0.125 4.226 4.350 0.001 0.000 0.266 152 T C 2.059 176.777 174.700 0.030 0.000 1.040 152 T CA 0.971 63.092 62.100 0.036 0.000 1.141 152 T CB -0.185 68.705 68.868 0.037 0.000 0.868 152 T HN 0.194 nan 8.240 nan 0.000 0.444 153 L N 0.756 121.997 121.223 0.031 0.000 2.083 153 L HA -0.105 4.236 4.340 0.001 0.000 0.209 153 L C 2.777 179.660 176.870 0.022 0.000 1.083 153 L CA 1.425 56.280 54.840 0.025 0.000 0.752 153 L CB -0.578 41.494 42.059 0.021 0.000 0.899 153 L HN 0.357 nan 8.230 nan 0.000 0.433 154 E N 0.120 120.333 120.200 0.022 0.000 2.072 154 E HA -0.203 4.147 4.350 0.001 0.000 0.191 154 E C 2.299 178.909 176.600 0.018 0.000 0.985 154 E CA 1.174 57.585 56.400 0.019 0.000 0.801 154 E CB -0.074 29.637 29.700 0.019 0.000 0.750 154 E HN 0.490 nan 8.360 nan 0.000 0.452 155 A N 1.218 124.050 122.820 0.020 0.000 1.933 155 A HA -0.148 4.173 4.320 0.001 0.000 0.218 155 A C 2.200 179.794 177.584 0.017 0.000 1.175 155 A CA 0.957 53.004 52.037 0.017 0.000 0.628 155 A CB -0.574 18.436 19.000 0.017 0.000 0.814 155 A HN 0.113 nan 8.150 nan 0.000 0.444 156 L N -0.802 120.432 121.223 0.020 0.000 1.994 156 L HA -0.195 4.145 4.340 0.001 0.000 0.208 156 L C 3.117 179.998 176.870 0.019 0.000 1.071 156 L CA 1.184 56.037 54.840 0.021 0.000 0.745 156 L CB -0.632 41.442 42.059 0.025 0.000 0.892 156 L HN 0.422 nan 8.230 nan 0.000 0.431 157 A N 0.047 122.878 122.820 0.018 0.000 1.978 157 A HA -0.190 4.131 4.320 0.001 0.000 0.220 157 A C 2.521 180.114 177.584 0.014 0.000 1.170 157 A CA 1.663 53.709 52.037 0.016 0.000 0.636 157 A CB -0.704 18.305 19.000 0.015 0.000 0.810 157 A HN 0.429 nan 8.150 nan 0.000 0.448 158 A N -1.415 121.413 122.820 0.014 0.000 1.986 158 A HA -0.161 4.160 4.320 0.001 0.000 0.220 158 A C 1.776 179.366 177.584 0.011 0.000 1.171 158 A CA 1.667 53.711 52.037 0.012 0.000 0.640 158 A CB -0.207 18.800 19.000 0.012 0.000 0.811 158 A HN 0.477 nan 8.150 nan 0.000 0.451 159 Q N -1.448 118.360 119.800 0.012 0.000 2.157 159 Q HA 0.214 4.555 4.340 0.001 0.000 0.229 159 Q C -0.592 175.415 176.000 0.013 0.000 0.827 159 Q CA -0.009 55.801 55.803 0.012 0.000 1.055 159 Q CB 0.734 29.479 28.738 0.011 0.000 1.157 159 Q HN 0.695 nan 8.270 nan 0.000 0.482 160 Q N -0.863 118.946 119.800 0.014 0.000 2.457 160 Q HA -0.159 4.182 4.340 0.001 0.000 0.283 160 Q C -0.087 175.923 176.000 0.017 0.000 1.234 160 Q CA 0.691 56.502 55.803 0.015 0.000 0.877 160 Q CB -2.289 26.456 28.738 0.013 0.000 1.250 160 Q HN 0.305 nan 8.270 nan 0.000 0.481 161 V N -0.587 119.338 119.914 0.019 0.000 2.461 161 V HA 0.503 4.624 4.120 0.001 0.000 0.275 161 V C 0.359 176.470 176.094 0.028 0.000 1.047 161 V CA -0.161 62.153 62.300 0.023 0.000 0.955 161 V CB 1.493 33.330 31.823 0.022 0.000 0.988 161 V HN 0.365 nan 8.190 nan 0.000 0.471 162 S N 5.618 121.337 115.700 0.031 0.000 2.560 162 S HA 0.110 4.581 4.470 0.001 0.000 0.284 162 S C 0.031 174.660 174.600 0.048 0.000 1.327 162 S CA -0.082 58.142 58.200 0.039 0.000 1.055 162 S CB 0.628 63.855 63.200 0.044 0.000 0.868 162 S HN 1.084 nan 8.310 nan 0.000 0.506 163 C N 3.420 122.750 119.300 0.049 0.000 2.265 163 C HA 0.625 5.086 4.460 0.001 0.000 0.332 163 C C 1.333 176.371 174.990 0.079 0.000 1.248 163 C CA -0.621 58.431 59.018 0.056 0.000 1.727 163 C CB -1.023 26.740 27.740 0.038 0.000 2.348 163 C HN 0.976 nan 8.230 nan 0.000 0.519 164 A N 4.399 127.289 122.820 0.117 0.000 2.238 164 A HA 0.556 4.876 4.320 0.001 0.000 0.208 164 A C 1.175 178.855 177.584 0.159 0.000 1.177 164 A CA 0.950 53.109 52.037 0.205 0.000 0.804 164 A CB -0.746 18.426 19.000 0.287 0.000 0.823 164 A HN 2.154 nan 8.150 nan 0.000 0.482 165 G N -1.845 106.988 108.800 0.054 0.000 2.371 165 G HA2 0.172 4.132 3.960 0.001 0.000 0.663 165 G HA3 0.172 4.132 3.960 0.001 0.000 0.663 165 G C -0.911 173.974 174.900 -0.025 0.000 1.311 165 G CA -0.614 44.457 45.100 -0.048 0.000 0.985 165 G HN 0.590 nan 8.290 nan 0.000 0.566 166 L N -0.879 120.302 121.223 -0.069 0.000 2.334 166 L HA 0.852 5.193 4.340 0.001 0.000 0.272 166 L C 0.014 176.849 176.870 -0.058 0.000 1.020 166 L CA -1.343 53.474 54.840 -0.038 0.000 0.812 166 L CB 1.978 44.012 42.059 -0.041 0.000 1.264 166 L HN 0.456 nan 8.230 nan 0.000 0.439 167 V N 2.654 122.563 119.914 -0.008 0.000 2.577 167 V HA 0.373 4.493 4.120 0.001 0.000 0.303 167 V C 0.004 176.092 176.094 -0.011 0.000 1.042 167 V CA -0.400 61.883 62.300 -0.029 0.000 0.872 167 V CB 2.151 34.013 31.823 0.065 0.000 0.998 167 V HN 0.515 nan 8.190 nan 0.000 0.423 168 I N 4.133 124.675 120.570 -0.046 0.000 2.421 168 I HA 0.168 4.339 4.170 0.001 0.000 0.291 168 I C 1.710 177.858 176.117 0.052 0.000 1.089 168 I CA 0.447 61.761 61.300 0.024 0.000 1.354 168 I CB 1.018 39.046 38.000 0.046 0.000 1.413 168 I HN 0.812 nan 8.210 nan 0.000 0.513 169 G N 4.012 112.858 108.800 0.078 0.000 2.471 169 G HA2 -0.132 3.829 3.960 0.001 0.000 0.219 169 G HA3 -0.132 3.829 3.960 0.001 0.000 0.219 169 G C 0.676 175.638 174.900 0.102 0.000 1.125 169 G CA 0.395 45.548 45.100 0.089 0.000 0.775 169 G HN 0.533 nan 8.290 nan 0.000 0.548 170 S N -0.849 114.924 115.700 0.122 0.000 2.706 170 S HA 0.369 4.840 4.470 0.001 0.000 0.270 170 S C -1.671 173.045 174.600 0.193 0.000 1.163 170 S CA -0.838 57.439 58.200 0.129 0.000 1.042 170 S CB 0.307 63.556 63.200 0.083 0.000 1.079 170 S HN 0.293 nan 8.310 nan 0.000 0.474 171 W N 8.481 129.769 121.300 -0.020 0.000 2.314 171 W HA 0.426 5.087 4.660 0.001 0.000 0.310 171 W C -2.777 173.730 176.519 -0.019 0.000 1.075 171 W CA -2.378 54.950 57.345 -0.027 0.000 1.253 171 W CB 1.450 30.883 29.460 -0.045 0.000 1.238 171 W HN 0.464 nan 8.180 nan 0.000 0.440 172 P HA 0.071 nan 4.420 nan 0.000 0.274 172 P C -1.305 175.713 177.300 -0.470 0.000 1.237 172 P CA 0.225 63.064 63.100 -0.435 0.000 0.793 172 P CB 1.515 32.965 31.700 -0.418 0.000 0.977 173 D N 0.953 121.207 120.400 -0.244 0.000 2.620 173 D HA 0.375 5.015 4.640 0.001 0.000 0.252 173 D C -1.996 174.230 176.300 -0.124 0.000 1.207 173 D CA -1.566 52.332 54.000 -0.170 0.000 0.884 173 D CB 0.516 41.266 40.800 -0.082 0.000 1.262 173 D HN 0.231 nan 8.370 nan 0.000 0.552 174 P HA 0.315 nan 4.420 nan 0.000 0.276 174 P C -2.065 175.089 177.300 -0.242 0.000 1.244 174 P CA -1.096 61.919 63.100 -0.143 0.000 0.801 174 P CB 0.526 32.174 31.700 -0.086 0.000 1.006 175 P HA -0.079 nan 4.420 nan 0.000 0.210 175 P C 0.760 177.869 177.300 -0.317 0.000 1.185 175 P CA 1.642 64.423 63.100 -0.531 0.000 0.924 175 P CB -0.583 30.833 31.700 -0.474 0.000 0.786 176 G N -1.845 106.849 108.800 -0.176 0.000 2.555 176 G HA2 -0.154 3.807 3.960 0.001 0.000 0.686 176 G HA3 -0.154 3.807 3.960 0.001 0.000 0.686 176 G C 0.282 175.140 174.900 -0.069 0.000 1.275 176 G CA -0.355 44.679 45.100 -0.111 0.000 0.871 176 G HN 0.235 nan 8.290 nan 0.000 0.603 177 L N 0.171 121.369 121.223 -0.042 0.000 2.056 177 L HA -0.088 4.253 4.340 0.001 0.000 0.207 177 L C 3.131 179.996 176.870 -0.008 0.000 1.078 177 L CA 1.869 56.699 54.840 -0.017 0.000 0.749 177 L CB -0.681 41.369 42.059 -0.014 0.000 0.901 177 L HN 0.516 nan 8.230 nan 0.000 0.433 178 V N -0.051 119.850 119.914 -0.021 0.000 2.270 178 V HA -0.263 3.858 4.120 0.001 0.000 0.245 178 V C 2.728 178.827 176.094 0.009 0.000 1.043 178 V CA 1.781 64.076 62.300 -0.009 0.000 1.014 178 V CB -0.809 31.002 31.823 -0.020 0.000 0.645 178 V HN 0.477 nan 8.190 nan 0.000 0.447 179 A N -0.045 122.758 122.820 -0.028 0.000 1.908 179 A HA -0.152 4.169 4.320 0.001 0.000 0.218 179 A C 2.402 180.099 177.584 0.188 0.000 1.181 179 A CA 2.243 54.280 52.037 -0.000 0.000 0.627 179 A CB -0.794 18.028 19.000 -0.298 0.000 0.818 179 A HN 0.581 nan 8.150 nan 0.000 0.445 180 A N -0.915 121.987 122.820 0.136 0.000 1.898 180 A HA -0.089 4.231 4.320 0.001 0.000 0.216 180 A C 2.501 180.176 177.584 0.152 0.000 1.181 180 A CA 2.162 54.338 52.037 0.231 0.000 0.620 180 A CB -0.966 18.111 19.000 0.129 0.000 0.819 180 A HN 0.592 nan 8.150 nan 0.000 0.442 181 S N -0.049 115.703 115.700 0.087 0.000 2.368 181 S HA -0.175 4.296 4.470 0.001 0.000 0.224 181 S C 1.956 176.590 174.600 0.056 0.000 1.029 181 S CA 1.566 59.799 58.200 0.054 0.000 0.988 181 S CB -0.560 62.658 63.200 0.031 0.000 0.838 181 S HN 0.615 nan 8.310 nan 0.000 0.462 182 N N 1.355 120.101 118.700 0.076 0.000 2.120 182 N HA -0.034 4.707 4.740 0.001 0.000 0.188 182 N C 1.887 177.438 175.510 0.069 0.000 1.024 182 N CA 0.816 53.907 53.050 0.069 0.000 0.852 182 N CB -0.517 38.018 38.487 0.081 0.000 1.003 182 N HN 0.432 nan 8.380 nan 0.000 0.424 183 R N 0.745 121.312 120.500 0.113 0.000 2.081 183 R HA -0.028 4.313 4.340 0.001 0.000 0.235 183 R C 1.926 178.209 176.300 -0.030 0.000 1.131 183 R CA 1.436 57.549 56.100 0.022 0.000 0.960 183 R CB -0.006 30.275 30.300 -0.032 0.000 0.856 183 R HN 0.207 nan 8.270 nan 0.000 0.436 184 S N 0.507 116.207 115.700 -0.001 0.000 2.368 184 S HA -0.113 4.358 4.470 0.001 0.000 0.225 184 S C 2.054 176.644 174.600 -0.017 0.000 1.030 184 S CA 1.130 59.320 58.200 -0.017 0.000 0.999 184 S CB -0.189 63.009 63.200 -0.002 0.000 0.844 184 S HN 0.497 nan 8.310 nan 0.000 0.459 185 A N 1.568 124.386 122.820 -0.002 0.000 1.930 185 A HA 0.068 4.389 4.320 0.001 0.000 0.217 185 A C 2.054 179.631 177.584 -0.011 0.000 1.175 185 A CA 0.926 52.960 52.037 -0.005 0.000 0.627 185 A CB -0.620 18.382 19.000 0.003 0.000 0.815 185 A HN 0.349 nan 8.150 nan 0.000 0.443 186 L N -0.255 120.961 121.223 -0.011 0.000 2.046 186 L HA -0.116 4.225 4.340 0.001 0.000 0.208 186 L C 2.874 179.719 176.870 -0.040 0.000 1.077 186 L CA 1.890 56.718 54.840 -0.020 0.000 0.747 186 L CB -1.250 40.797 42.059 -0.020 0.000 0.896 186 L HN 0.416 nan 8.230 nan 0.000 0.432 187 A N -1.165 121.622 122.820 -0.054 0.000 2.067 187 A HA -0.173 4.148 4.320 0.001 0.000 0.219 187 A C 2.391 179.945 177.584 -0.050 0.000 1.158 187 A CA 1.087 53.083 52.037 -0.068 0.000 0.661 187 A CB -0.415 18.535 19.000 -0.084 0.000 0.801 187 A HN 0.388 nan 8.150 nan 0.000 0.452 188 R N -0.243 120.236 120.500 -0.035 0.000 2.153 188 R HA 0.049 4.390 4.340 0.001 0.000 0.218 188 R C 1.919 178.206 176.300 -0.022 0.000 1.072 188 R CA 1.374 57.459 56.100 -0.026 0.000 0.990 188 R CB -0.291 29.998 30.300 -0.019 0.000 0.889 188 R HN 0.820 nan 8.270 nan 0.000 0.452 189 I N -3.586 116.971 120.570 -0.021 0.000 3.462 189 I HA 0.333 4.504 4.170 0.001 0.000 0.290 189 I C 0.561 176.667 176.117 -0.018 0.000 1.236 189 I CA 0.094 61.385 61.300 -0.015 0.000 1.418 189 I CB 0.341 38.337 38.000 -0.007 0.000 1.102 189 I HN -0.104 nan 8.210 nan 0.000 0.441 190 A N 0.892 123.694 122.820 -0.031 0.000 2.599 190 A HA 0.645 4.966 4.320 0.001 0.000 0.290 190 A C -1.056 176.486 177.584 -0.069 0.000 1.101 190 A CA -0.643 51.371 52.037 -0.039 0.000 0.674 190 A CB 1.017 19.999 19.000 -0.029 0.000 1.277 190 A HN 0.161 nan 8.150 nan 0.000 0.419 191 M N 1.267 120.813 119.600 -0.089 0.000 2.227 191 M HA 0.334 4.815 4.480 0.001 0.000 0.349 191 M C -0.559 175.630 176.300 -0.183 0.000 1.443 191 M CA 0.062 55.275 55.300 -0.144 0.000 1.110 191 M CB 0.466 32.959 32.600 -0.179 0.000 1.773 191 M HN 0.361 nan 8.290 nan 0.000 0.463 192 V N 7.603 127.401 119.914 -0.194 0.000 2.356 192 V HA 0.184 4.305 4.120 0.001 0.000 0.258 192 V C 1.337 177.249 176.094 -0.304 0.000 1.065 192 V CA -0.475 61.693 62.300 -0.222 0.000 0.935 192 V CB 0.108 31.806 31.823 -0.208 0.000 1.061 192 V HN 0.764 nan 8.190 nan 0.000 0.484 193 R N 3.145 123.428 120.500 -0.363 0.000 2.115 193 R HA 0.228 4.569 4.340 0.001 0.000 0.230 193 R C 0.647 176.684 176.300 -0.438 0.000 1.111 193 R CA 1.099 56.910 56.100 -0.480 0.000 0.976 193 R CB -0.172 29.757 30.300 -0.618 0.000 0.870 193 R HN 0.759 nan 8.270 nan 0.000 0.445 194 A N -0.923 121.622 122.820 -0.459 0.000 2.597 194 A HA 0.706 5.027 4.320 0.001 0.000 0.292 194 A C -1.735 175.601 177.584 -0.414 0.000 1.057 194 A CA -0.173 51.507 52.037 -0.595 0.000 0.674 194 A CB 1.310 19.581 19.000 -1.215 0.000 1.278 194 A HN 0.110 nan 8.150 nan 0.000 0.416 195 A N 1.039 123.620 122.820 -0.397 0.000 2.410 195 A HA 0.631 4.952 4.320 0.001 0.000 0.289 195 A C -1.199 176.280 177.584 -0.175 0.000 1.200 195 A CA -0.378 51.484 52.037 -0.291 0.000 0.751 195 A CB 0.243 18.919 19.000 -0.540 0.000 1.161 195 A HN 0.931 nan 8.150 nan 0.000 0.459 196 L N 3.864 125.044 121.223 -0.071 0.000 2.360 196 L HA 0.362 4.703 4.340 0.001 0.000 0.276 196 L C -2.119 174.803 176.870 0.085 0.000 1.121 196 L CA -1.582 53.245 54.840 -0.023 0.000 0.845 196 L CB 0.296 42.362 42.059 0.013 0.000 1.143 196 L HN 0.391 nan 8.230 nan 0.000 0.452 197 P HA 0.052 nan 4.420 nan 0.000 0.265 197 P C -0.669 176.689 177.300 0.097 0.000 1.193 197 P CA -0.240 62.932 63.100 0.121 0.000 0.765 197 P CB 0.466 32.207 31.700 0.068 0.000 0.823 198 A N 3.425 126.295 122.820 0.083 0.000 2.565 198 A HA 0.382 4.703 4.320 0.001 0.000 0.237 198 A C 1.592 179.206 177.584 0.050 0.000 1.053 198 A CA 0.875 52.942 52.037 0.050 0.000 0.755 198 A CB -1.351 17.649 19.000 0.000 0.000 0.980 198 A HN 0.893 nan 8.150 nan 0.000 0.506 199 G N 0.679 109.515 108.800 0.059 0.000 2.176 199 G HA2 -0.009 3.951 3.960 0.001 0.000 0.253 199 G HA3 -0.009 3.951 3.960 0.001 0.000 0.253 199 G C 1.203 176.160 174.900 0.095 0.000 0.979 199 G CA 1.085 46.223 45.100 0.063 0.000 0.641 199 G HN 2.032 nan 8.290 nan 0.000 0.530 200 A N 0.487 123.378 122.820 0.118 0.000 1.986 200 A HA 0.287 4.607 4.320 0.001 0.000 0.220 200 A C 2.819 180.583 177.584 0.300 0.000 1.171 200 A CA 2.675 54.822 52.037 0.184 0.000 0.640 200 A CB -0.814 18.273 19.000 0.145 0.000 0.811 200 A HN 1.905 nan 8.150 nan 0.000 0.451 201 A N -0.814 122.134 122.820 0.213 0.000 2.024 201 A HA -0.060 4.261 4.320 0.001 0.000 0.220 201 A C 2.218 179.855 177.584 0.088 0.000 1.164 201 A CA 1.927 54.051 52.037 0.146 0.000 0.643 201 A CB -0.554 18.499 19.000 0.089 0.000 0.806 201 A HN 0.438 nan 8.150 nan 0.000 0.451 202 S N -0.704 115.056 115.700 0.099 0.000 2.593 202 S HA 0.275 4.745 4.470 0.001 0.000 0.217 202 S C 0.534 175.184 174.600 0.083 0.000 0.966 202 S CA -0.324 57.916 58.200 0.068 0.000 0.914 202 S CB -0.311 62.922 63.200 0.054 0.000 0.776 202 S HN 0.466 nan 8.310 nan 0.000 0.523 203 L N 2.836 124.148 121.223 0.148 0.000 2.467 203 L HA 0.150 4.491 4.340 0.001 0.000 0.270 203 L C 0.575 177.519 176.870 0.123 0.000 1.205 203 L CA -0.670 54.267 54.840 0.163 0.000 0.828 203 L CB 0.136 42.354 42.059 0.266 0.000 1.101 203 L HN 0.230 nan 8.230 nan 0.000 0.479 204 D N 1.312 121.771 120.400 0.099 0.000 2.360 204 D HA 0.140 4.781 4.640 0.001 0.000 0.242 204 D C 0.913 177.281 176.300 0.113 0.000 1.184 204 D CA 0.069 54.113 54.000 0.074 0.000 0.930 204 D CB 0.957 41.789 40.800 0.053 0.000 1.161 204 D HN 0.551 nan 8.370 nan 0.000 0.447 205 A N 1.499 124.364 122.820 0.076 0.000 1.903 205 A HA -0.095 4.226 4.320 0.001 0.000 0.219 205 A C 2.127 179.799 177.584 0.145 0.000 1.191 205 A CA 2.426 54.522 52.037 0.099 0.000 0.638 205 A CB -1.617 17.412 19.000 0.048 0.000 0.823 205 A HN 0.729 nan 8.150 nan 0.000 0.451 206 G N -0.662 108.199 108.800 0.100 0.000 2.404 206 G HA2 -0.207 3.754 3.960 0.001 0.000 0.215 206 G HA3 -0.207 3.754 3.960 0.001 0.000 0.215 206 G C 1.174 176.130 174.900 0.094 0.000 1.174 206 G CA 1.161 46.312 45.100 0.086 0.000 0.780 206 G HN 0.462 nan 8.290 nan 0.000 0.537 207 D N -0.071 120.389 120.400 0.100 0.000 2.144 207 D HA -0.085 4.556 4.640 0.001 0.000 0.199 207 D C 1.954 178.315 176.300 0.101 0.000 0.984 207 D CA 0.404 54.456 54.000 0.086 0.000 0.834 207 D CB -0.313 40.537 40.800 0.085 0.000 0.955 207 D HN 0.283 nan 8.370 nan 0.000 0.465 208 F N 1.641 121.612 119.950 0.036 0.000 2.134 208 F HA -0.156 4.372 4.527 0.001 0.000 0.299 208 F C 2.262 178.094 175.800 0.054 0.000 1.097 208 F CA 1.481 59.508 58.000 0.046 0.000 1.264 208 F CB -0.157 38.869 39.000 0.043 0.000 1.001 208 F HN -0.067 nan 8.300 nan 0.000 0.479 209 A N -0.018 122.911 122.820 0.181 0.000 1.933 209 A HA -0.040 4.280 4.320 0.001 0.000 0.218 209 A C 2.347 179.941 177.584 0.018 0.000 1.175 209 A CA 1.600 53.700 52.037 0.106 0.000 0.628 209 A CB -1.429 17.641 19.000 0.117 0.000 0.814 209 A HN 0.457 nan 8.150 nan 0.000 0.444 210 A N -0.838 121.987 122.820 0.010 0.000 1.898 210 A HA -0.076 4.245 4.320 0.001 0.000 0.216 210 A C 2.198 179.755 177.584 -0.045 0.000 1.181 210 A CA 1.829 53.863 52.037 -0.005 0.000 0.620 210 A CB -0.494 18.510 19.000 0.007 0.000 0.819 210 A HN 0.505 nan 8.150 nan 0.000 0.442 211 M N 0.363 119.900 119.600 -0.105 0.000 2.086 211 M HA -0.108 4.373 4.480 0.001 0.000 0.261 211 M C 2.022 178.224 176.300 -0.164 0.000 1.067 211 M CA 2.343 57.549 55.300 -0.157 0.000 1.116 211 M CB -0.965 31.488 32.600 -0.245 0.000 1.348 211 M HN 0.367 nan 8.290 nan 0.000 0.407 212 S N 1.113 116.683 115.700 -0.216 0.000 2.368 212 S HA -0.040 4.431 4.470 0.001 0.000 0.225 212 S C 2.083 176.751 174.600 0.113 0.000 1.030 212 S CA 1.313 59.479 58.200 -0.056 0.000 0.999 212 S CB -0.580 62.586 63.200 -0.056 0.000 0.844 212 S HN 0.678 nan 8.310 nan 0.000 0.459 213 A N 1.460 124.313 122.820 0.055 0.000 1.933 213 A HA 0.107 4.428 4.320 0.001 0.000 0.218 213 A C 2.294 179.921 177.584 0.071 0.000 1.175 213 A CA 1.684 53.766 52.037 0.075 0.000 0.628 213 A CB -0.909 18.116 19.000 0.042 0.000 0.814 213 A HN 0.522 nan 8.150 nan 0.000 0.444 214 A N -0.634 122.200 122.820 0.023 0.000 2.016 214 A HA 0.350 4.670 4.320 0.001 0.000 0.217 214 A C 2.342 179.908 177.584 -0.030 0.000 1.162 214 A CA 1.521 53.557 52.037 -0.002 0.000 0.662 214 A CB -0.631 18.353 19.000 -0.026 0.000 0.812 214 A HN 0.924 nan 8.150 nan 0.000 0.450 215 A N -1.170 121.620 122.820 -0.050 0.000 1.970 215 A HA 0.379 4.699 4.320 0.001 0.000 0.216 215 A C 0.556 177.938 177.584 -0.338 0.000 1.170 215 A CA 0.358 52.258 52.037 -0.228 0.000 0.645 215 A CB -0.242 18.559 19.000 -0.331 0.000 0.816 215 A HN 0.355 nan 8.150 nan 0.000 0.447 216 F N -0.136 119.819 119.950 0.007 0.000 2.470 216 F HA 0.326 4.854 4.527 0.001 0.000 0.329 216 F C 0.336 176.182 175.800 0.078 0.000 1.072 216 F CA -1.179 56.862 58.000 0.068 0.000 0.989 216 F CB 0.902 40.007 39.000 0.174 0.000 1.193 216 F HN 0.019 nan 8.300 nan 0.000 0.481 217 D N 2.351 122.932 120.400 0.302 0.000 2.339 217 D HA 0.043 4.684 4.640 0.001 0.000 0.256 217 D C 1.187 177.652 176.300 0.275 0.000 1.214 217 D CA 0.079 54.212 54.000 0.222 0.000 0.877 217 D CB 0.775 41.678 40.800 0.172 0.000 1.111 217 D HN 0.600 nan 8.370 nan 0.000 0.478 218 R N 3.551 124.153 120.500 0.170 0.000 2.120 218 R HA -0.163 4.178 4.340 0.001 0.000 0.234 218 R C 1.223 177.581 176.300 0.097 0.000 1.123 218 R CA 1.100 57.272 56.100 0.120 0.000 0.975 218 R CB 0.156 30.500 30.300 0.073 0.000 0.866 218 R HN 0.434 nan 8.270 nan 0.000 0.446 219 N N -0.222 118.545 118.700 0.112 0.000 2.166 219 N HA -0.197 4.544 4.740 0.001 0.000 0.186 219 N C 1.011 176.597 175.510 0.127 0.000 1.019 219 N CA 1.268 54.375 53.050 0.094 0.000 0.856 219 N CB -0.422 38.119 38.487 0.090 0.000 0.993 219 N HN 0.330 nan 8.380 nan 0.000 0.426 220 W N 1.431 122.746 121.300 0.024 0.000 2.354 220 W HA -0.128 4.533 4.660 0.001 0.000 0.315 220 W C 1.896 178.420 176.519 0.008 0.000 1.206 220 W CA 1.161 58.522 57.345 0.025 0.000 1.290 220 W CB -0.678 28.813 29.460 0.052 0.000 1.152 220 W HN -0.189 nan 8.180 nan 0.000 0.489 221 V N 1.803 121.645 119.914 -0.120 0.000 2.252 221 V HA -0.354 3.767 4.120 0.001 0.000 0.249 221 V C 2.548 178.442 176.094 -0.333 0.000 1.056 221 V CA 2.674 64.738 62.300 -0.393 0.000 1.022 221 V CB -2.037 29.691 31.823 -0.158 0.000 0.641 221 V HN 0.363 nan 8.190 nan 0.000 0.445 222 A N 0.634 123.354 122.820 -0.167 0.000 1.940 222 A HA -0.110 4.211 4.320 0.001 0.000 0.219 222 A C 2.405 179.899 177.584 -0.150 0.000 1.176 222 A CA 1.944 53.904 52.037 -0.128 0.000 0.631 222 A CB -1.284 17.680 19.000 -0.061 0.000 0.814 222 A HN 0.580 nan 8.150 nan 0.000 0.446 223 G N -0.351 108.353 108.800 -0.160 0.000 2.470 223 G HA2 -0.126 3.834 3.960 0.001 0.000 0.220 223 G HA3 -0.126 3.834 3.960 0.001 0.000 0.220 223 G C 1.417 176.193 174.900 -0.208 0.000 1.121 223 G CA 0.904 45.917 45.100 -0.145 0.000 0.766 223 G HN 0.466 nan 8.290 nan 0.000 0.553 224 L N -0.464 120.551 121.223 -0.347 0.000 2.265 224 L HA 0.065 4.406 4.340 0.001 0.000 0.215 224 L C 1.128 177.878 176.870 -0.200 0.000 1.117 224 L CA 0.172 54.808 54.840 -0.341 0.000 0.782 224 L CB -0.221 41.538 42.059 -0.499 0.000 0.914 224 L HN 0.066 nan 8.230 nan 0.000 0.441 225 V N 0.000 119.815 119.914 -0.166 0.000 2.409 225 V HA 0.000 4.121 4.120 0.001 0.000 0.244 225 V CA 0.000 62.231 62.300 -0.115 0.000 1.235 225 V CB 0.000 31.754 31.823 -0.114 0.000 1.184 225 V HN 0.000 nan 8.190 nan 0.000 0.556