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 3n59_1_F DATA FIRST_RESID 3 DATA SEQUENCE LIVNVINGPN LGRLGRXXXX XXGGTTHDEL VALIEREAAE LGLKAVVRQS DATA SEQUENCE DSEAQLLDWI HQAADAAEPV ILNAGGLTHT SVALRDACAE LSAPLIEVHI DATA SEQUENCE SNVHAREEFR RHSYLSPIAT GVIVGLGIQG YLLALRYLAE H 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.871 176.870 0.001 0.000 1.165 3 L CA 0.000 54.841 54.840 0.002 0.000 0.813 3 L CB 0.000 42.061 42.059 0.003 0.000 0.961 4 I N 5.220 125.791 120.570 0.001 0.000 2.354 4 I HA 0.563 4.734 4.170 0.000 0.000 0.292 4 I C -0.371 175.745 176.117 -0.002 0.000 0.989 4 I CA -1.024 60.273 61.300 -0.005 0.000 1.188 4 I CB 1.846 39.840 38.000 -0.010 0.000 1.342 4 I HN 0.246 nan 8.210 nan 0.000 0.457 5 V N 6.205 126.116 119.914 -0.004 0.000 2.435 5 V HA 0.303 4.423 4.120 0.000 0.000 0.290 5 V C 0.010 176.094 176.094 -0.017 0.000 1.030 5 V CA -0.794 61.507 62.300 0.002 0.000 0.881 5 V CB 1.530 33.362 31.823 0.015 0.000 0.983 5 V HN 0.633 nan 8.190 nan 0.000 0.445 6 N N 3.443 122.133 118.700 -0.017 0.000 2.419 6 N HA 0.354 5.094 4.740 0.000 0.000 0.264 6 N C -0.747 174.746 175.510 -0.027 0.000 1.031 6 N CA -0.204 52.819 53.050 -0.046 0.000 0.951 6 N CB 2.073 40.532 38.487 -0.046 0.000 1.101 6 N HN 0.390 nan 8.380 nan 0.000 0.488 7 V N 4.509 124.396 119.914 -0.045 0.000 2.311 7 V HA 0.415 4.535 4.120 0.000 0.000 0.275 7 V C 0.372 176.457 176.094 -0.014 0.000 1.022 7 V CA -0.552 61.751 62.300 0.006 0.000 0.830 7 V CB 0.463 32.294 31.823 0.014 0.000 1.012 7 V HN 0.470 nan 8.190 nan 0.000 0.452 8 I N 5.060 125.654 120.570 0.040 0.000 2.355 8 I HA 0.447 4.617 4.170 0.000 0.000 0.288 8 I C -0.295 175.902 176.117 0.133 0.000 0.999 8 I CA -0.341 60.998 61.300 0.064 0.000 1.163 8 I CB 1.465 39.525 38.000 0.101 0.000 1.316 8 I HN 0.481 nan 8.210 nan 0.000 0.454 9 N N 4.573 123.371 118.700 0.163 0.000 2.400 9 N HA 0.454 5.194 4.740 0.000 0.000 0.288 9 N C 0.129 175.735 175.510 0.159 0.000 1.024 9 N CA -0.175 52.985 53.050 0.184 0.000 0.894 9 N CB 2.355 40.987 38.487 0.242 0.000 1.173 9 N HN 0.746 nan 8.380 nan 0.000 0.487 10 G N 1.499 110.370 108.800 0.119 0.000 2.543 10 G HA2 0.368 4.328 3.960 0.000 0.000 0.267 10 G HA3 0.368 4.328 3.960 0.000 0.000 0.267 10 G C -2.552 172.391 174.900 0.071 0.000 1.406 10 G CA -1.149 44.005 45.100 0.089 0.000 1.048 10 G HN 0.285 nan 8.290 nan 0.000 0.548 11 P HA 0.009 nan 4.420 nan 0.000 0.263 11 P C 0.007 177.339 177.300 0.053 0.000 1.175 11 P CA 0.555 63.681 63.100 0.043 0.000 0.761 11 P CB 0.313 32.037 31.700 0.041 0.000 0.794 12 N N 0.352 119.076 118.700 0.039 0.000 2.955 12 N HA -0.194 4.546 4.740 0.000 0.000 0.230 12 N C 0.738 176.279 175.510 0.051 0.000 0.891 12 N CA 0.934 54.010 53.050 0.043 0.000 1.002 12 N CB -1.724 36.798 38.487 0.058 0.000 1.063 12 N HN 0.353 nan 8.380 nan 0.000 0.601 13 L N 0.446 121.704 121.223 0.058 0.000 2.395 13 L HA 0.080 4.421 4.340 0.000 0.000 0.218 13 L C 2.353 179.260 176.870 0.060 0.000 1.130 13 L CA 1.332 56.230 54.840 0.095 0.000 0.826 13 L CB -0.164 41.982 42.059 0.145 0.000 0.941 13 L HN 0.320 nan 8.230 nan 0.000 0.451 14 G N -0.697 108.059 108.800 -0.074 0.000 2.679 14 G HA2 -0.133 3.827 3.960 0.000 0.000 0.212 14 G HA3 -0.133 3.827 3.960 0.000 0.000 0.212 14 G C 1.445 176.323 174.900 -0.038 0.000 1.137 14 G CA -0.061 44.927 45.100 -0.187 0.000 0.787 14 G HN 0.155 nan 8.290 nan 0.000 0.534 15 R N -0.020 120.487 120.500 0.012 0.000 2.356 15 R HA 0.242 4.582 4.340 0.000 0.000 0.234 15 R C 0.405 176.734 176.300 0.049 0.000 0.929 15 R CA -0.372 55.745 56.100 0.028 0.000 1.084 15 R CB -0.307 30.010 30.300 0.028 0.000 1.105 15 R HN 0.313 nan 8.270 nan 0.000 0.515 16 L N 0.495 121.763 121.223 0.075 0.000 2.540 16 L HA -0.040 4.301 4.340 0.000 0.000 0.276 16 L C 1.584 178.488 176.870 0.055 0.000 1.212 16 L CA 1.042 55.928 54.840 0.076 0.000 0.893 16 L CB 0.280 42.397 42.059 0.097 0.000 1.138 16 L HN 0.474 nan 8.230 nan 0.000 0.491 17 G N 0.946 109.772 108.800 0.043 0.000 4.039 17 G HA2 -0.386 3.574 3.960 0.000 0.000 0.220 17 G HA3 -0.386 3.574 3.960 0.000 0.000 0.220 17 G C 0.752 175.669 174.900 0.028 0.000 1.391 17 G CA 0.427 45.546 45.100 0.032 0.000 0.920 17 G HN 0.892 nan 8.290 nan 0.000 0.599 26 G N -0.631 108.182 108.800 0.022 0.000 3.088 26 G HA2 0.378 4.338 3.960 0.000 0.000 0.217 26 G HA3 0.378 4.338 3.960 0.000 0.000 0.217 26 G C 0.469 175.378 174.900 0.015 0.000 1.159 26 G CA 0.792 45.903 45.100 0.018 0.000 0.760 26 G HN 0.698 nan 8.290 nan 0.000 0.550 27 T N 2.249 116.811 114.554 0.014 0.000 2.799 27 T HA 0.368 4.718 4.350 0.000 0.000 0.296 27 T C 0.950 175.652 174.700 0.003 0.000 0.947 27 T CA 0.019 62.120 62.100 0.001 0.000 1.141 27 T CB 0.998 69.862 68.868 -0.008 0.000 0.891 27 T HN 0.324 nan 8.240 nan 0.000 0.533 28 T N 0.520 115.075 114.554 0.002 0.000 2.788 28 T HA 0.112 4.462 4.350 0.000 0.000 0.287 28 T C 1.300 176.007 174.700 0.012 0.000 1.007 28 T CA -0.627 61.486 62.100 0.023 0.000 1.005 28 T CB 0.704 69.588 68.868 0.026 0.000 1.012 28 T HN 0.667 nan 8.240 nan 0.000 0.530 29 H N 0.391 119.438 119.070 -0.038 0.000 2.389 29 H HA -0.086 4.470 4.556 0.000 0.000 0.299 29 H C 1.272 176.559 175.328 -0.068 0.000 1.081 29 H CA 2.049 58.060 56.048 -0.062 0.000 1.345 29 H CB -0.108 29.627 29.762 -0.044 0.000 1.393 29 H HN 0.684 nan 8.280 nan 0.000 0.520 30 D N 0.597 121.033 120.400 0.060 0.000 2.117 30 D HA -0.127 4.513 4.640 0.000 0.000 0.197 30 D C 2.139 178.404 176.300 -0.058 0.000 0.987 30 D CA 1.005 55.011 54.000 0.009 0.000 0.829 30 D CB -0.181 40.634 40.800 0.025 0.000 0.961 30 D HN 0.579 nan 8.370 nan 0.000 0.460 31 E N -0.186 119.979 120.200 -0.059 0.000 2.106 31 E HA -0.129 4.222 4.350 0.000 0.000 0.192 31 E C 2.014 178.542 176.600 -0.119 0.000 0.984 31 E CA 0.204 56.562 56.400 -0.070 0.000 0.806 31 E CB -0.028 29.645 29.700 -0.045 0.000 0.750 31 E HN 0.111 nan 8.360 nan 0.000 0.458 32 L N 0.611 121.718 121.223 -0.193 0.000 2.046 32 L HA -0.142 4.198 4.340 0.000 0.000 0.208 32 L C 2.134 178.821 176.870 -0.304 0.000 1.077 32 L CA 1.343 56.008 54.840 -0.292 0.000 0.747 32 L CB -0.302 41.480 42.059 -0.462 0.000 0.896 32 L HN -0.056 nan 8.230 nan 0.000 0.432 33 V N 0.181 119.910 119.914 -0.307 0.000 2.343 33 V HA -0.305 3.816 4.120 0.000 0.000 0.247 33 V C 2.812 178.825 176.094 -0.135 0.000 1.051 33 V CA 1.698 63.865 62.300 -0.221 0.000 1.036 33 V CB -1.292 30.438 31.823 -0.154 0.000 0.654 33 V HN 0.631 nan 8.190 nan 0.000 0.451 34 A N -0.456 122.300 122.820 -0.106 0.000 1.902 34 A HA -0.143 4.178 4.320 0.000 0.000 0.217 34 A C 2.202 179.745 177.584 -0.068 0.000 1.181 34 A CA 1.711 53.705 52.037 -0.071 0.000 0.623 34 A CB -0.521 18.447 19.000 -0.053 0.000 0.818 34 A HN 0.495 nan 8.150 nan 0.000 0.443 35 L N -0.629 120.545 121.223 -0.082 0.000 2.046 35 L HA -0.173 4.167 4.340 0.000 0.000 0.208 35 L C 2.449 179.284 176.870 -0.060 0.000 1.077 35 L CA 1.227 56.029 54.840 -0.064 0.000 0.747 35 L CB -0.434 41.584 42.059 -0.067 0.000 0.896 35 L HN 0.378 nan 8.230 nan 0.000 0.432 36 I N -0.563 119.953 120.570 -0.089 0.000 2.315 36 I HA -0.272 3.899 4.170 0.000 0.000 0.248 36 I C 2.631 178.718 176.117 -0.050 0.000 1.117 36 I CA 1.128 62.385 61.300 -0.070 0.000 1.404 36 I CB -0.257 37.678 38.000 -0.109 0.000 1.071 36 I HN 0.343 nan 8.210 nan 0.000 0.419 37 E N 1.418 121.584 120.200 -0.057 0.000 2.058 37 E HA -0.260 4.091 4.350 0.000 0.000 0.194 37 E C 2.364 178.946 176.600 -0.029 0.000 0.997 37 E CA 1.399 57.774 56.400 -0.042 0.000 0.801 37 E CB 0.071 29.745 29.700 -0.043 0.000 0.746 37 E HN 0.431 nan 8.360 nan 0.000 0.450 38 R N 0.061 120.545 120.500 -0.028 0.000 2.075 38 R HA -0.127 4.214 4.340 0.000 0.000 0.232 38 R C 2.395 178.688 176.300 -0.013 0.000 1.126 38 R CA 1.378 57.467 56.100 -0.019 0.000 0.963 38 R CB -0.235 30.055 30.300 -0.018 0.000 0.858 38 R HN 0.115 nan 8.270 nan 0.000 0.435 39 E N 1.101 121.294 120.200 -0.011 0.000 2.106 39 E HA -0.114 4.236 4.350 0.000 0.000 0.192 39 E C 1.845 178.445 176.600 -0.000 0.000 0.984 39 E CA 1.405 57.804 56.400 -0.002 0.000 0.806 39 E CB -0.101 29.602 29.700 0.005 0.000 0.750 39 E HN 0.324 nan 8.360 nan 0.000 0.458 40 A N 0.637 123.453 122.820 -0.006 0.000 1.933 40 A HA -0.091 4.229 4.320 0.000 0.000 0.218 40 A C 2.395 179.976 177.584 -0.006 0.000 1.175 40 A CA 1.968 54.002 52.037 -0.005 0.000 0.628 40 A CB -0.911 18.081 19.000 -0.013 0.000 0.814 40 A HN 0.373 nan 8.150 nan 0.000 0.444 41 A N -0.378 122.437 122.820 -0.009 0.000 1.898 41 A HA -0.142 4.178 4.320 0.000 0.000 0.216 41 A C 1.942 179.523 177.584 -0.006 0.000 1.181 41 A CA 1.561 53.593 52.037 -0.008 0.000 0.620 41 A CB -0.462 18.532 19.000 -0.010 0.000 0.819 41 A HN 0.625 nan 8.150 nan 0.000 0.442 42 E N -0.299 119.899 120.200 -0.004 0.000 2.072 42 E HA -0.115 4.235 4.350 0.000 0.000 0.191 42 E C 1.767 178.367 176.600 -0.001 0.000 0.985 42 E CA 1.136 57.535 56.400 -0.002 0.000 0.801 42 E CB -0.225 29.475 29.700 0.001 0.000 0.750 42 E HN 0.618 nan 8.360 nan 0.000 0.452 43 L N -0.552 120.672 121.223 0.001 0.000 2.395 43 L HA 0.078 4.418 4.340 0.000 0.000 0.218 43 L C 1.275 178.144 176.870 -0.001 0.000 1.130 43 L CA 0.436 55.278 54.840 0.003 0.000 0.826 43 L CB -0.050 42.015 42.059 0.009 0.000 0.941 43 L HN 0.277 nan 8.230 nan 0.000 0.451 44 G N 1.069 109.867 108.800 -0.003 0.000 2.212 44 G HA2 -0.225 3.735 3.960 0.000 0.000 0.255 44 G HA3 -0.225 3.735 3.960 0.000 0.000 0.255 44 G C -0.271 174.626 174.900 -0.004 0.000 1.062 44 G CA 0.402 45.499 45.100 -0.005 0.000 0.815 44 G HN 0.270 nan 8.290 nan 0.000 0.497 45 L N -4.721 116.500 121.223 -0.003 0.000 2.327 45 L HA 1.102 5.442 4.340 0.000 0.000 0.258 45 L C 0.017 176.883 176.870 -0.006 0.000 1.024 45 L CA -1.200 53.638 54.840 -0.003 0.000 0.825 45 L CB 0.711 42.772 42.059 0.002 0.000 1.386 45 L HN 0.520 nan 8.230 nan 0.000 0.417 46 K N 0.177 120.572 120.400 -0.008 0.000 2.156 46 K HA 0.956 5.277 4.320 0.000 0.000 0.271 46 K C -0.434 176.155 176.600 -0.018 0.000 0.995 46 K CA -0.122 56.157 56.287 -0.015 0.000 0.890 46 K CB 1.257 33.748 32.500 -0.016 0.000 1.073 46 K HN 1.335 nan 8.250 nan 0.000 0.454 47 A N 1.223 124.027 122.820 -0.027 0.000 2.343 47 A HA 0.657 4.977 4.320 0.000 0.000 0.308 47 A C -0.992 176.559 177.584 -0.055 0.000 1.092 47 A CA -0.556 51.461 52.037 -0.034 0.000 0.751 47 A CB 1.291 20.274 19.000 -0.028 0.000 1.203 47 A HN 0.739 nan 8.150 nan 0.000 0.452 48 V N 3.296 123.167 119.914 -0.072 0.000 2.357 48 V HA 0.382 4.502 4.120 0.000 0.000 0.284 48 V C -0.184 175.828 176.094 -0.137 0.000 1.018 48 V CA -0.553 61.681 62.300 -0.109 0.000 0.841 48 V CB 1.253 32.998 31.823 -0.131 0.000 0.991 48 V HN 0.618 nan 8.190 nan 0.000 0.437 49 V N 6.421 126.255 119.914 -0.134 0.000 2.370 49 V HA 0.558 4.678 4.120 0.000 0.000 0.279 49 V C 0.201 176.199 176.094 -0.160 0.000 1.029 49 V CA -0.573 61.649 62.300 -0.130 0.000 0.870 49 V CB 1.077 32.825 31.823 -0.126 0.000 0.984 49 V HN 0.843 nan 8.190 nan 0.000 0.451 50 R N 3.491 123.859 120.500 -0.221 0.000 2.750 50 R HA 0.661 5.001 4.340 0.000 0.000 0.281 50 R C -1.114 175.135 176.300 -0.085 0.000 0.972 50 R CA -0.805 55.072 56.100 -0.372 0.000 0.912 50 R CB 2.451 32.056 30.300 -1.158 0.000 1.187 50 R HN 0.596 nan 8.270 nan 0.000 0.464 51 Q N 1.583 121.410 119.800 0.046 0.000 2.305 51 Q HA 0.446 4.786 4.340 0.000 0.000 0.271 51 Q C -1.745 174.407 176.000 0.252 0.000 1.046 51 Q CA -0.240 55.638 55.803 0.126 0.000 0.798 51 Q CB 2.613 31.250 28.738 -0.167 0.000 1.286 51 Q HN 0.629 nan 8.270 nan 0.000 0.435 52 S N 2.387 118.234 115.700 0.246 0.000 2.533 52 S HA 0.364 4.834 4.470 0.000 0.000 0.271 52 S C -0.718 173.909 174.600 0.045 0.000 1.143 52 S CA -0.466 57.809 58.200 0.125 0.000 0.891 52 S CB 1.012 64.230 63.200 0.029 0.000 1.105 52 S HN 0.571 nan 8.310 nan 0.000 0.468 53 D N 1.719 122.122 120.400 0.005 0.000 2.340 53 D HA 0.116 4.756 4.640 0.000 0.000 0.220 53 D C 0.358 176.642 176.300 -0.027 0.000 1.039 53 D CA 0.485 54.482 54.000 -0.004 0.000 0.866 53 D CB 0.402 41.199 40.800 -0.005 0.000 0.913 53 D HN 0.316 nan 8.370 nan 0.000 0.523 54 S N 0.594 116.257 115.700 -0.062 0.000 2.422 54 S HA 0.066 4.536 4.470 0.000 0.000 0.298 54 S C 1.134 175.664 174.600 -0.117 0.000 1.118 54 S CA -0.603 57.540 58.200 -0.095 0.000 1.083 54 S CB 1.569 64.690 63.200 -0.132 0.000 0.971 54 S HN 0.048 nan 8.310 nan 0.000 0.478 55 E N 4.528 124.677 120.200 -0.086 0.000 2.058 55 E HA -0.171 4.179 4.350 0.000 0.000 0.194 55 E C 2.002 178.526 176.600 -0.127 0.000 0.997 55 E CA 1.396 57.745 56.400 -0.085 0.000 0.801 55 E CB -0.258 29.408 29.700 -0.058 0.000 0.746 55 E HN 0.878 nan 8.360 nan 0.000 0.450 56 A N 0.744 123.486 122.820 -0.130 0.000 1.940 56 A HA -0.276 4.044 4.320 0.000 0.000 0.219 56 A C 2.110 179.546 177.584 -0.246 0.000 1.176 56 A CA 1.923 53.872 52.037 -0.147 0.000 0.631 56 A CB -0.645 18.287 19.000 -0.114 0.000 0.814 56 A HN 0.313 nan 8.150 nan 0.000 0.446 57 Q N -0.009 119.589 119.800 -0.338 0.000 2.119 57 Q HA -0.026 4.315 4.340 0.000 0.000 0.201 57 Q C 1.816 177.346 176.000 -0.784 0.000 0.972 57 Q CA 1.572 56.995 55.803 -0.634 0.000 0.847 57 Q CB -0.495 27.822 28.738 -0.701 0.000 0.903 57 Q HN 0.670 nan 8.270 nan 0.000 0.433 58 L N -0.406 120.569 121.223 -0.414 0.000 2.093 58 L HA -0.147 4.193 4.340 0.000 0.000 0.208 58 L C 2.305 179.078 176.870 -0.161 0.000 1.085 58 L CA 0.857 55.607 54.840 -0.150 0.000 0.755 58 L CB -0.558 41.483 42.059 -0.029 0.000 0.904 58 L HN 0.259 nan 8.230 nan 0.000 0.435 59 L N -0.182 120.890 121.223 -0.252 0.000 2.046 59 L HA -0.250 4.091 4.340 0.000 0.000 0.208 59 L C 2.310 178.772 176.870 -0.680 0.000 1.077 59 L CA 1.478 56.074 54.840 -0.407 0.000 0.747 59 L CB -0.612 41.276 42.059 -0.284 0.000 0.896 59 L HN 0.301 nan 8.230 nan 0.000 0.432 60 D N -0.587 119.580 120.400 -0.388 0.000 2.117 60 D HA -0.222 4.419 4.640 0.000 0.000 0.197 60 D C 2.010 178.294 176.300 -0.026 0.000 0.987 60 D CA 1.222 55.112 54.000 -0.184 0.000 0.829 60 D CB -0.019 40.663 40.800 -0.197 0.000 0.961 60 D HN 0.202 nan 8.370 nan 0.000 0.460 61 W N 0.589 121.832 121.300 -0.095 0.000 2.388 61 W HA -0.013 4.647 4.660 0.000 0.000 0.294 61 W C 2.109 178.595 176.519 -0.055 0.000 1.212 61 W CA 0.080 57.395 57.345 -0.051 0.000 1.271 61 W CB -0.703 28.734 29.460 -0.038 0.000 1.126 61 W HN 0.103 nan 8.180 nan 0.000 0.535 62 I N -0.541 120.085 120.570 0.092 0.000 2.202 62 I HA -0.262 3.908 4.170 0.000 0.000 0.242 62 I C 2.053 178.218 176.117 0.079 0.000 1.091 62 I CA 1.537 62.856 61.300 0.032 0.000 1.368 62 I CB -1.676 36.295 38.000 -0.049 0.000 1.058 62 I HN 0.141 nan 8.210 nan 0.000 0.410 63 H N 0.561 119.677 119.070 0.077 0.000 2.319 63 H HA -0.206 4.350 4.556 0.000 0.000 0.297 63 H C 2.347 177.713 175.328 0.064 0.000 1.097 63 H CA 1.398 57.478 56.048 0.054 0.000 1.285 63 H CB -0.022 29.761 29.762 0.035 0.000 1.368 63 H HN 0.430 nan 8.280 nan 0.000 0.495 64 Q N 0.240 120.166 119.800 0.210 0.000 2.084 64 Q HA -0.126 4.214 4.340 0.000 0.000 0.202 64 Q C 2.668 178.733 176.000 0.109 0.000 0.978 64 Q CA 1.051 56.944 55.803 0.151 0.000 0.844 64 Q CB -0.068 28.772 28.738 0.169 0.000 0.898 64 Q HN 0.501 nan 8.270 nan 0.000 0.426 65 A N 0.799 123.682 122.820 0.105 0.000 2.015 65 A HA -0.050 4.271 4.320 0.000 0.000 0.219 65 A C 2.206 179.831 177.584 0.068 0.000 1.163 65 A CA 1.374 53.454 52.037 0.072 0.000 0.646 65 A CB -0.519 18.518 19.000 0.062 0.000 0.806 65 A HN 0.391 nan 8.150 nan 0.000 0.448 66 A N 0.278 123.151 122.820 0.088 0.000 1.872 66 A HA -0.129 4.192 4.320 0.000 0.000 0.214 66 A C 1.748 179.369 177.584 0.061 0.000 1.187 66 A CA 1.692 53.775 52.037 0.077 0.000 0.614 66 A CB -0.472 18.588 19.000 0.100 0.000 0.826 66 A HN 0.433 nan 8.150 nan 0.000 0.442 67 D N 0.233 120.673 120.400 0.065 0.000 2.144 67 D HA -0.009 4.632 4.640 0.000 0.000 0.200 67 D C 1.907 178.231 176.300 0.040 0.000 0.978 67 D CA 1.479 55.508 54.000 0.048 0.000 0.833 67 D CB -0.344 40.485 40.800 0.049 0.000 0.961 67 D HN 0.429 nan 8.370 nan 0.000 0.470 68 A N 0.293 123.140 122.820 0.045 0.000 2.238 68 A HA 0.427 4.748 4.320 0.000 0.000 0.208 68 A C 1.298 178.900 177.584 0.030 0.000 1.177 68 A CA 0.888 52.946 52.037 0.035 0.000 0.804 68 A CB -0.244 18.776 19.000 0.034 0.000 0.823 68 A HN 0.205 nan 8.150 nan 0.000 0.482 69 A N -0.180 122.660 122.820 0.034 0.000 2.687 69 A HA -0.195 4.125 4.320 0.000 0.000 0.299 69 A C -0.026 177.576 177.584 0.030 0.000 1.497 69 A CA 1.339 53.395 52.037 0.032 0.000 0.751 69 A CB -2.177 16.839 19.000 0.027 0.000 1.048 69 A HN 0.680 nan 8.150 nan 0.000 0.464 70 E N -0.151 120.068 120.200 0.031 0.000 2.191 70 E HA 0.499 4.849 4.350 0.000 0.000 0.274 70 E C -2.552 174.066 176.600 0.029 0.000 0.948 70 E CA -2.369 54.047 56.400 0.026 0.000 0.802 70 E CB 1.023 30.735 29.700 0.019 0.000 1.137 70 E HN 0.319 nan 8.360 nan 0.000 0.397 71 P HA 0.004 nan 4.420 nan 0.000 0.269 71 P C -1.022 176.294 177.300 0.027 0.000 1.209 71 P CA -0.078 63.044 63.100 0.036 0.000 0.776 71 P CB 0.574 32.301 31.700 0.045 0.000 0.876 72 V N 4.232 124.161 119.914 0.025 0.000 2.588 72 V HA 0.390 4.510 4.120 0.000 0.000 0.304 72 V C 0.129 176.227 176.094 0.007 0.000 1.042 72 V CA -0.492 61.818 62.300 0.017 0.000 0.877 72 V CB 1.740 33.575 31.823 0.019 0.000 0.996 72 V HN 0.366 nan 8.190 nan 0.000 0.425 73 I N 5.604 126.181 120.570 0.011 0.000 2.330 73 I HA 0.438 4.608 4.170 0.000 0.000 0.289 73 I C -0.837 175.280 176.117 0.001 0.000 1.001 73 I CA -0.489 60.808 61.300 -0.005 0.000 1.193 73 I CB 1.521 39.539 38.000 0.030 0.000 1.345 73 I HN 0.379 nan 8.210 nan 0.000 0.461 74 L N 7.781 128.974 121.223 -0.050 0.000 2.349 74 L HA 0.515 4.856 4.340 0.000 0.000 0.278 74 L C -0.731 176.067 176.870 -0.120 0.000 0.996 74 L CA -0.131 54.684 54.840 -0.042 0.000 0.825 74 L CB 1.362 43.400 42.059 -0.035 0.000 1.243 74 L HN 0.444 nan 8.230 nan 0.000 0.412 75 N N 3.785 122.451 118.700 -0.056 0.000 2.558 75 N HA 0.435 5.176 4.740 0.000 0.000 0.242 75 N C 0.213 175.703 175.510 -0.032 0.000 0.979 75 N CA 0.204 53.188 53.050 -0.111 0.000 0.931 75 N CB 1.842 40.331 38.487 0.003 0.000 1.122 75 N HN 0.756 nan 8.380 nan 0.000 0.508 76 A N 2.295 125.066 122.820 -0.081 0.000 2.251 76 A HA 0.398 4.718 4.320 0.000 0.000 0.209 76 A C 1.376 178.966 177.584 0.010 0.000 1.187 76 A CA 0.681 52.704 52.037 -0.023 0.000 0.823 76 A CB -0.754 18.220 19.000 -0.043 0.000 0.846 76 A HN 0.891 nan 8.150 nan 0.000 0.486 77 G N -0.535 108.283 108.800 0.030 0.000 2.611 77 G HA2 -0.219 3.742 3.960 0.000 0.000 0.301 77 G HA3 -0.219 3.742 3.960 0.000 0.000 0.301 77 G C 1.334 176.286 174.900 0.087 0.000 1.233 77 G CA 0.370 45.521 45.100 0.085 0.000 0.993 77 G HN 1.276 nan 8.290 nan 0.000 0.553 78 G N -0.266 108.607 108.800 0.122 0.000 2.471 78 G HA2 0.194 4.154 3.960 0.000 0.000 0.219 78 G HA3 0.194 4.154 3.960 0.000 0.000 0.219 78 G C 1.852 176.826 174.900 0.124 0.000 1.125 78 G CA 1.196 46.410 45.100 0.190 0.000 0.775 78 G HN 0.711 nan 8.290 nan 0.000 0.548 79 L N 0.673 121.927 121.223 0.051 0.000 2.275 79 L HA -0.059 4.282 4.340 0.000 0.000 0.215 79 L C 2.997 179.870 176.870 0.006 0.000 1.119 79 L CA 0.978 55.839 54.840 0.035 0.000 0.790 79 L CB -0.733 41.336 42.059 0.016 0.000 0.919 79 L HN 0.137 nan 8.230 nan 0.000 0.443 80 T N -1.334 113.151 114.554 -0.115 0.000 2.653 80 T HA -0.221 4.130 4.350 0.000 0.000 0.268 80 T C 1.556 176.168 174.700 -0.148 0.000 1.035 80 T CA 1.514 63.483 62.100 -0.218 0.000 1.154 80 T CB -0.317 68.300 68.868 -0.419 0.000 0.862 80 T HN 0.456 nan 8.240 nan 0.000 0.441 81 H N 0.129 119.322 119.070 0.204 0.000 2.553 81 H HA 0.228 4.784 4.556 0.000 0.000 0.265 81 H C 2.175 177.744 175.328 0.402 0.000 0.964 81 H CA 1.411 57.601 56.048 0.236 0.000 1.156 81 H CB 0.065 29.971 29.762 0.240 0.000 1.411 81 H HN 0.577 nan 8.280 nan 0.000 0.558 82 T N -3.579 111.232 114.554 0.429 0.000 2.992 82 T HA 0.094 4.445 4.350 0.000 0.000 0.255 82 T C 0.905 175.655 174.700 0.083 0.000 0.938 82 T CA -0.217 62.075 62.100 0.319 0.000 0.895 82 T CB 0.141 69.117 68.868 0.180 0.000 1.221 82 T HN 0.042 nan 8.240 nan 0.000 0.512 83 S N 1.338 117.052 115.700 0.023 0.000 2.420 83 S HA 0.492 4.962 4.470 0.000 0.000 0.313 83 S C 1.109 175.539 174.600 -0.283 0.000 1.079 83 S CA -0.628 57.500 58.200 -0.119 0.000 1.104 83 S CB 0.790 63.964 63.200 -0.044 0.000 0.969 83 S HN 0.220 nan 8.310 nan 0.000 0.471 84 V N 5.749 125.413 119.914 -0.416 0.000 2.453 84 V HA -0.064 4.057 4.120 0.000 0.000 0.247 84 V C 2.709 178.711 176.094 -0.153 0.000 1.048 84 V CA 1.950 64.030 62.300 -0.366 0.000 1.049 84 V CB -1.199 30.421 31.823 -0.338 0.000 0.672 84 V HN 0.921 nan 8.190 nan 0.000 0.457 85 A N 0.121 122.872 122.820 -0.115 0.000 1.908 85 A HA -0.237 4.083 4.320 0.000 0.000 0.218 85 A C 2.176 179.736 177.584 -0.039 0.000 1.181 85 A CA 2.251 54.254 52.037 -0.057 0.000 0.627 85 A CB -0.580 18.390 19.000 -0.049 0.000 0.818 85 A HN 0.442 nan 8.150 nan 0.000 0.445 86 L N -0.241 120.952 121.223 -0.050 0.000 2.056 86 L HA -0.073 4.268 4.340 0.000 0.000 0.207 86 L C 2.479 179.340 176.870 -0.014 0.000 1.078 86 L CA 2.210 57.029 54.840 -0.035 0.000 0.749 86 L CB -0.630 41.411 42.059 -0.029 0.000 0.901 86 L HN 0.498 nan 8.230 nan 0.000 0.433 87 R N -0.517 119.975 120.500 -0.012 0.000 2.083 87 R HA -0.191 4.149 4.340 0.000 0.000 0.237 87 R C 1.793 178.105 176.300 0.020 0.000 1.137 87 R CA 2.035 58.145 56.100 0.017 0.000 0.951 87 R CB -0.417 29.906 30.300 0.038 0.000 0.851 87 R HN 0.396 nan 8.270 nan 0.000 0.434 88 D N 0.217 120.623 120.400 0.009 0.000 2.144 88 D HA -0.101 4.540 4.640 0.000 0.000 0.200 88 D C 1.731 178.064 176.300 0.055 0.000 0.978 88 D CA 1.381 55.397 54.000 0.027 0.000 0.833 88 D CB -0.187 40.623 40.800 0.016 0.000 0.961 88 D HN 0.409 nan 8.370 nan 0.000 0.470 89 A N 0.340 123.197 122.820 0.061 0.000 1.902 89 A HA -0.177 4.144 4.320 0.000 0.000 0.217 89 A C 2.478 180.107 177.584 0.076 0.000 1.181 89 A CA 1.182 53.279 52.037 0.101 0.000 0.623 89 A CB -0.880 18.114 19.000 -0.009 0.000 0.818 89 A HN 0.345 nan 8.150 nan 0.000 0.443 90 C N -0.838 118.485 119.300 0.038 0.000 2.432 90 C HA 0.152 4.612 4.460 0.000 0.000 0.282 90 C C 3.136 178.150 174.990 0.040 0.000 1.388 90 C CA 0.435 59.474 59.018 0.034 0.000 1.777 90 C CB -1.360 26.391 27.740 0.019 0.000 1.882 90 C HN 0.686 nan 8.230 nan 0.000 0.520 91 A N 0.400 123.246 122.820 0.043 0.000 2.121 91 A HA -0.145 4.175 4.320 0.000 0.000 0.218 91 A C 2.019 179.628 177.584 0.042 0.000 1.154 91 A CA 1.168 53.229 52.037 0.040 0.000 0.679 91 A CB -0.432 18.591 19.000 0.038 0.000 0.795 91 A HN 0.712 nan 8.150 nan 0.000 0.458 92 E N -0.358 119.875 120.200 0.056 0.000 2.285 92 E HA 0.027 4.378 4.350 0.000 0.000 0.194 92 E C -0.260 176.371 176.600 0.052 0.000 0.997 92 E CA -0.150 56.284 56.400 0.056 0.000 0.845 92 E CB -0.158 29.589 29.700 0.078 0.000 0.782 92 E HN 0.584 nan 8.360 nan 0.000 0.491 93 L N 1.918 123.172 121.223 0.052 0.000 2.534 93 L HA -0.032 4.308 4.340 0.000 0.000 0.271 93 L C 1.547 178.439 176.870 0.038 0.000 1.178 93 L CA -0.226 54.641 54.840 0.046 0.000 0.907 93 L CB 0.707 42.790 42.059 0.041 0.000 1.164 93 L HN 0.079 nan 8.230 nan 0.000 0.482 94 S N 1.526 117.248 115.700 0.037 0.000 2.456 94 S HA 0.177 4.648 4.470 0.000 0.000 0.224 94 S C 0.895 175.517 174.600 0.036 0.000 1.035 94 S CA 0.078 58.298 58.200 0.034 0.000 0.940 94 S CB 0.231 63.450 63.200 0.031 0.000 0.799 94 S HN 0.632 nan 8.310 nan 0.000 0.508 95 A N 2.935 125.778 122.820 0.037 0.000 2.332 95 A HA 0.648 4.969 4.320 0.000 0.000 0.258 95 A C -2.569 175.041 177.584 0.044 0.000 1.087 95 A CA -1.591 50.471 52.037 0.041 0.000 0.802 95 A CB -0.581 18.442 19.000 0.039 0.000 1.042 95 A HN 0.280 nan 8.150 nan 0.000 0.489 96 P HA 0.278 nan 4.420 nan 0.000 0.267 96 P C -0.914 176.406 177.300 0.034 0.000 1.200 96 P CA 0.027 63.162 63.100 0.058 0.000 0.772 96 P CB 0.363 32.133 31.700 0.117 0.000 0.855 97 L N 4.288 125.514 121.223 0.006 0.000 2.325 97 L HA 0.471 4.811 4.340 0.000 0.000 0.281 97 L C -1.203 175.630 176.870 -0.060 0.000 1.004 97 L CA -0.304 54.526 54.840 -0.016 0.000 0.823 97 L CB 0.744 42.796 42.059 -0.012 0.000 1.236 97 L HN 0.140 nan 8.230 nan 0.000 0.415 98 I N 4.100 124.625 120.570 -0.076 0.000 2.355 98 I HA 0.380 4.551 4.170 0.000 0.000 0.288 98 I C 0.177 176.210 176.117 -0.140 0.000 0.999 98 I CA -0.388 60.833 61.300 -0.132 0.000 1.163 98 I CB 1.206 39.116 38.000 -0.151 0.000 1.316 98 I HN 0.725 nan 8.210 nan 0.000 0.454 99 E N 5.200 125.310 120.200 -0.151 0.000 2.313 99 E HA 0.461 4.811 4.350 0.000 0.000 0.276 99 E C -1.354 175.087 176.600 -0.266 0.000 1.031 99 E CA -0.312 55.972 56.400 -0.193 0.000 0.857 99 E CB 1.435 31.052 29.700 -0.140 0.000 1.040 99 E HN 0.407 nan 8.360 nan 0.000 0.408 100 V N 5.421 125.090 119.914 -0.408 0.000 2.638 100 V HA 0.301 4.421 4.120 0.000 0.000 0.306 100 V C -0.819 174.906 176.094 -0.616 0.000 1.052 100 V CA -0.776 61.243 62.300 -0.468 0.000 0.885 100 V CB 1.886 33.326 31.823 -0.638 0.000 0.999 100 V HN 0.695 nan 8.190 nan 0.000 0.424 101 H N 4.590 123.558 119.070 -0.170 0.000 2.589 101 H HA 0.491 5.047 4.556 0.000 0.000 0.351 101 H C 0.630 175.910 175.328 -0.081 0.000 1.074 101 H CA -0.487 55.502 56.048 -0.099 0.000 1.203 101 H CB 2.641 32.362 29.762 -0.068 0.000 1.558 101 H HN 0.487 nan 8.280 nan 0.000 0.522 102 I N 1.219 121.839 120.570 0.084 0.000 2.202 102 I HA -0.179 3.991 4.170 0.000 0.000 0.242 102 I C 1.326 177.484 176.117 0.069 0.000 1.091 102 I CA 0.958 62.308 61.300 0.083 0.000 1.368 102 I CB 0.088 38.168 38.000 0.133 0.000 1.058 102 I HN 0.417 nan 8.210 nan 0.000 0.410 103 S N 0.799 116.541 115.700 0.070 0.000 2.652 103 S HA 0.170 4.640 4.470 0.000 0.000 0.270 103 S C 0.123 174.728 174.600 0.008 0.000 1.243 103 S CA -0.764 57.456 58.200 0.033 0.000 0.999 103 S CB 1.096 64.308 63.200 0.019 0.000 0.973 103 S HN 0.193 nan 8.310 nan 0.000 0.544 104 N N 1.393 120.088 118.700 -0.008 0.000 2.402 104 N HA 0.056 4.796 4.740 0.000 0.000 0.259 104 N C 0.638 176.094 175.510 -0.090 0.000 1.167 104 N CA -0.102 52.936 53.050 -0.020 0.000 0.949 104 N CB 0.590 39.082 38.487 0.008 0.000 1.212 104 N HN 0.540 nan 8.380 nan 0.000 0.493 105 V N 4.497 124.289 119.914 -0.203 0.000 3.141 105 V HA -0.107 4.013 4.120 0.000 0.000 0.265 105 V C 1.334 177.173 176.094 -0.424 0.000 1.126 105 V CA 1.328 63.409 62.300 -0.366 0.000 1.141 105 V CB -0.700 30.782 31.823 -0.570 0.000 0.743 105 V HN 0.699 nan 8.190 nan 0.000 0.492 106 H N -0.889 118.106 119.070 -0.126 0.000 2.539 106 H HA 0.312 4.868 4.556 0.000 0.000 0.269 106 H C 1.871 177.141 175.328 -0.097 0.000 0.980 106 H CA 0.848 56.831 56.048 -0.109 0.000 1.152 106 H CB 0.321 30.035 29.762 -0.080 0.000 1.407 106 H HN 0.508 nan 8.280 nan 0.000 0.564 107 A N 0.793 123.604 122.820 -0.016 0.000 2.308 107 A HA 0.158 4.478 4.320 0.000 0.000 0.217 107 A C 1.351 178.893 177.584 -0.071 0.000 1.216 107 A CA -0.192 51.827 52.037 -0.029 0.000 0.864 107 A CB 0.273 19.262 19.000 -0.018 0.000 0.902 107 A HN 0.150 nan 8.150 nan 0.000 0.499 108 R N -0.186 120.237 120.500 -0.128 0.000 3.107 108 R HA 0.468 4.808 4.340 0.000 0.000 0.220 108 R C -0.684 175.478 176.300 -0.231 0.000 1.602 108 R CA -0.959 55.038 56.100 -0.173 0.000 1.005 108 R CB 0.004 30.177 30.300 -0.211 0.000 2.057 108 R HN 0.190 nan 8.270 nan 0.000 0.531 109 E N 1.704 121.697 120.200 -0.346 0.000 2.437 109 E HA -0.081 4.270 4.350 0.000 0.000 0.263 109 E C 0.689 177.006 176.600 -0.472 0.000 1.030 109 E CA 0.149 56.300 56.400 -0.415 0.000 0.934 109 E CB 0.386 29.713 29.700 -0.622 0.000 0.943 109 E HN 0.351 nan 8.360 nan 0.000 0.444 110 E N 1.549 121.598 120.200 -0.251 0.000 2.118 110 E HA -0.185 4.166 4.350 0.000 0.000 0.195 110 E C 1.720 178.225 176.600 -0.159 0.000 0.992 110 E CA 1.033 57.344 56.400 -0.148 0.000 0.804 110 E CB -0.205 29.476 29.700 -0.033 0.000 0.741 110 E HN 0.668 nan 8.360 nan 0.000 0.458 111 F N 0.134 120.017 119.950 -0.111 0.000 2.451 111 F HA 0.007 4.534 4.527 0.000 0.000 0.299 111 F C 1.891 177.517 175.800 -0.289 0.000 1.101 111 F CA 0.643 58.562 58.000 -0.135 0.000 1.436 111 F CB -0.483 38.454 39.000 -0.105 0.000 1.074 111 F HN -0.175 nan 8.300 nan 0.000 0.553 112 R N 0.558 120.564 120.500 -0.824 0.000 2.275 112 R HA 0.133 4.474 4.340 0.000 0.000 0.199 112 R C 1.610 177.631 176.300 -0.464 0.000 0.989 112 R CA 0.338 55.876 56.100 -0.937 0.000 1.016 112 R CB -0.218 29.562 30.300 -0.866 0.000 0.918 112 R HN 0.345 nan 8.270 nan 0.000 0.473 113 R N -0.190 120.140 120.500 -0.282 0.000 2.310 113 R HA 0.023 4.363 4.340 0.000 0.000 0.202 113 R C -0.039 176.285 176.300 0.041 0.000 0.933 113 R CA 0.185 56.200 56.100 -0.142 0.000 1.054 113 R CB -0.050 30.263 30.300 0.021 0.000 0.985 113 R HN 0.160 nan 8.270 nan 0.000 0.489 114 H N -0.398 118.651 119.070 -0.035 0.000 2.524 114 H HA 0.386 4.942 4.556 0.000 0.000 0.353 114 H C -1.259 174.109 175.328 0.066 0.000 1.136 114 H CA -0.629 55.413 56.048 -0.010 0.000 1.193 114 H CB 1.787 31.511 29.762 -0.063 0.000 1.558 114 H HN -0.138 nan 8.280 nan 0.000 0.515 115 S N 3.985 119.243 115.700 -0.737 0.000 2.571 115 S HA 0.193 4.664 4.470 0.000 0.000 0.284 115 S C -0.332 173.899 174.600 -0.615 0.000 1.128 115 S CA -0.610 57.313 58.200 -0.461 0.000 0.970 115 S CB 0.442 63.550 63.200 -0.153 0.000 1.039 115 S HN 0.662 nan 8.310 nan 0.000 0.485 116 Y N 3.508 123.659 120.300 -0.249 0.000 2.457 116 Y HA 0.179 4.729 4.550 0.000 0.000 0.292 116 Y C 1.757 177.615 175.900 -0.070 0.000 1.125 116 Y CA 0.901 58.939 58.100 -0.103 0.000 1.254 116 Y CB -0.025 38.435 38.460 0.000 0.000 1.012 116 Y HN 0.595 nan 8.280 nan 0.000 0.555 117 L N -1.842 119.414 121.223 0.055 0.000 2.162 117 L HA -0.128 4.213 4.340 0.000 0.000 0.205 117 L C 2.358 179.226 176.870 -0.004 0.000 1.086 117 L CA 0.699 55.554 54.840 0.024 0.000 0.778 117 L CB -0.518 41.539 42.059 -0.003 0.000 0.928 117 L HN 0.020 nan 8.230 nan 0.000 0.446 118 S N 0.460 116.143 115.700 -0.027 0.000 2.365 118 S HA -0.136 4.335 4.470 0.000 0.000 0.225 118 S C -0.384 174.206 174.600 -0.017 0.000 1.039 118 S CA 1.744 59.929 58.200 -0.025 0.000 1.033 118 S CB -1.190 61.993 63.200 -0.029 0.000 0.887 118 S HN 0.310 nan 8.310 nan 0.000 0.447 119 P HA -0.023 nan 4.420 nan 0.000 0.220 119 P C 1.212 178.520 177.300 0.013 0.000 1.148 119 P CA 0.823 63.928 63.100 0.008 0.000 0.803 119 P CB -0.194 31.522 31.700 0.027 0.000 0.782 120 I N -5.439 115.141 120.570 0.016 0.000 3.968 120 I HA 0.369 4.539 4.170 0.000 0.000 0.328 120 I C 0.858 176.977 176.117 0.004 0.000 1.290 120 I CA -0.678 60.633 61.300 0.017 0.000 1.163 120 I CB -0.791 37.227 38.000 0.030 0.000 1.024 120 I HN -0.267 nan 8.210 nan 0.000 0.413 121 A N 0.823 123.637 122.820 -0.011 0.000 2.304 121 A HA 0.524 4.844 4.320 0.000 0.000 0.271 121 A C 1.359 178.919 177.584 -0.041 0.000 1.091 121 A CA 0.214 52.233 52.037 -0.030 0.000 0.812 121 A CB 0.103 19.075 19.000 -0.048 0.000 1.056 121 A HN 0.320 nan 8.150 nan 0.000 0.489 122 T N 0.584 115.103 114.554 -0.058 0.000 2.737 122 T HA 0.264 4.614 4.350 0.000 0.000 0.265 122 T C 0.977 175.598 174.700 -0.132 0.000 1.038 122 T CA 1.557 63.611 62.100 -0.078 0.000 1.144 122 T CB -0.230 68.590 68.868 -0.081 0.000 0.866 122 T HN 1.239 nan 8.240 nan 0.000 0.434 123 G N -0.379 108.314 108.800 -0.179 0.000 2.660 123 G HA2 0.550 4.510 3.960 0.000 0.000 0.290 123 G HA3 0.550 4.510 3.960 0.000 0.000 0.290 123 G C -2.032 172.772 174.900 -0.160 0.000 1.432 123 G CA -0.637 44.346 45.100 -0.196 0.000 0.807 123 G HN 0.152 nan 8.290 nan 0.000 0.485 124 V N 0.617 120.459 119.914 -0.120 0.000 2.588 124 V HA 0.564 4.684 4.120 0.000 0.000 0.304 124 V C -0.429 175.623 176.094 -0.071 0.000 1.042 124 V CA -0.589 61.664 62.300 -0.078 0.000 0.877 124 V CB 1.584 33.403 31.823 -0.006 0.000 0.996 124 V HN 0.648 nan 8.190 nan 0.000 0.425 125 I N 4.371 124.891 120.570 -0.083 0.000 2.406 125 I HA 0.641 4.812 4.170 0.000 0.000 0.290 125 I C -0.786 175.321 176.117 -0.016 0.000 0.999 125 I CA -0.810 60.452 61.300 -0.064 0.000 1.124 125 I CB 1.999 39.937 38.000 -0.104 0.000 1.289 125 I HN 0.278 nan 8.210 nan 0.000 0.441 126 V N 4.521 124.451 119.914 0.026 0.000 2.709 126 V HA 0.601 4.721 4.120 0.000 0.000 0.308 126 V C 0.749 176.866 176.094 0.039 0.000 1.062 126 V CA -0.065 62.274 62.300 0.066 0.000 0.901 126 V CB 1.655 33.532 31.823 0.089 0.000 1.003 126 V HN 1.030 nan 8.190 nan 0.000 0.425 127 G N 3.950 112.773 108.800 0.037 0.000 2.155 127 G HA2 -0.226 3.734 3.960 0.000 0.000 0.257 127 G HA3 -0.226 3.734 3.960 0.000 0.000 0.257 127 G C 0.399 175.312 174.900 0.022 0.000 0.983 127 G CA 0.538 45.654 45.100 0.027 0.000 0.676 127 G HN 0.667 nan 8.290 nan 0.000 0.528 128 L N 0.472 121.705 121.223 0.015 0.000 2.685 128 L HA 0.426 4.767 4.340 0.000 0.000 0.233 128 L C 1.879 178.765 176.870 0.028 0.000 1.173 128 L CA 0.251 55.100 54.840 0.015 0.000 0.961 128 L CB -0.596 41.466 42.059 0.005 0.000 1.217 128 L HN 0.860 nan 8.230 nan 0.000 0.478 129 G N 0.859 109.682 108.800 0.038 0.000 2.575 129 G HA2 -0.366 3.595 3.960 0.000 0.000 0.267 129 G HA3 -0.366 3.595 3.960 0.000 0.000 0.267 129 G C 0.535 175.498 174.900 0.105 0.000 1.264 129 G CA 0.159 45.297 45.100 0.063 0.000 0.935 129 G HN 0.079 nan 8.290 nan 0.000 0.568 130 I N 1.435 122.084 120.570 0.131 0.000 2.335 130 I HA -0.149 4.022 4.170 0.000 0.000 0.251 130 I C 2.950 179.194 176.117 0.211 0.000 1.129 130 I CA 2.285 63.711 61.300 0.210 0.000 1.402 130 I CB -0.229 37.824 38.000 0.088 0.000 1.069 130 I HN 0.501 nan 8.210 nan 0.000 0.424 131 Q N -0.046 119.819 119.800 0.109 0.000 2.234 131 Q HA -0.145 4.196 4.340 0.000 0.000 0.206 131 Q C 2.396 178.437 176.000 0.068 0.000 0.980 131 Q CA 1.464 57.314 55.803 0.078 0.000 0.869 131 Q CB -0.999 27.767 28.738 0.046 0.000 0.912 131 Q HN 0.617 nan 8.270 nan 0.000 0.436 132 G N 0.072 108.892 108.800 0.035 0.000 2.469 132 G HA2 -0.286 3.674 3.960 0.000 0.000 0.220 132 G HA3 -0.286 3.674 3.960 0.000 0.000 0.220 132 G C 1.100 175.940 174.900 -0.100 0.000 1.136 132 G CA 0.877 45.939 45.100 -0.064 0.000 0.759 132 G HN 0.347 nan 8.290 nan 0.000 0.562 133 Y N 0.481 120.768 120.300 -0.022 0.000 2.163 133 Y HA 0.014 4.564 4.550 0.001 0.000 0.288 133 Y C 2.851 178.741 175.900 -0.017 0.000 1.136 133 Y CA 1.027 59.110 58.100 -0.029 0.000 1.147 133 Y CB -0.311 38.124 38.460 -0.041 0.000 0.987 133 Y HN 0.070 nan 8.280 nan 0.000 0.509 134 L N -0.716 120.601 121.223 0.157 0.000 2.093 134 L HA -0.201 4.139 4.340 0.000 0.000 0.208 134 L C 2.118 179.028 176.870 0.067 0.000 1.085 134 L CA 1.040 55.933 54.840 0.088 0.000 0.755 134 L CB -0.707 41.390 42.059 0.063 0.000 0.904 134 L HN 0.280 nan 8.230 nan 0.000 0.435 135 L N -0.147 121.109 121.223 0.055 0.000 2.109 135 L HA -0.117 4.223 4.340 0.000 0.000 0.207 135 L C 2.909 179.818 176.870 0.063 0.000 1.086 135 L CA 0.948 55.818 54.840 0.050 0.000 0.760 135 L CB -0.692 41.383 42.059 0.028 0.000 0.910 135 L HN 0.217 nan 8.230 nan 0.000 0.437 136 A N 0.118 122.957 122.820 0.032 0.000 1.930 136 A HA -0.145 4.175 4.320 0.000 0.000 0.217 136 A C 2.277 179.922 177.584 0.102 0.000 1.175 136 A CA 1.230 53.287 52.037 0.033 0.000 0.627 136 A CB -0.613 18.362 19.000 -0.041 0.000 0.815 136 A HN 0.332 nan 8.150 nan 0.000 0.443 137 L N -1.192 120.083 121.223 0.086 0.000 2.046 137 L HA -0.195 4.145 4.340 0.000 0.000 0.208 137 L C 2.832 179.754 176.870 0.087 0.000 1.077 137 L CA 1.812 56.701 54.840 0.081 0.000 0.747 137 L CB -0.362 41.734 42.059 0.062 0.000 0.896 137 L HN 0.462 nan 8.230 nan 0.000 0.432 138 R N -1.010 119.546 120.500 0.093 0.000 2.092 138 R HA -0.236 4.105 4.340 0.000 0.000 0.231 138 R C 2.425 178.796 176.300 0.118 0.000 1.119 138 R CA 1.474 57.625 56.100 0.086 0.000 0.970 138 R CB -0.402 29.943 30.300 0.076 0.000 0.864 138 R HN 0.279 nan 8.270 nan 0.000 0.440 139 Y N 1.024 121.348 120.300 0.041 0.000 2.128 139 Y HA -0.227 4.323 4.550 0.000 0.000 0.284 139 Y C 1.691 177.649 175.900 0.096 0.000 1.154 139 Y CA 1.885 60.020 58.100 0.059 0.000 1.149 139 Y CB -0.161 38.284 38.460 -0.025 0.000 0.976 139 Y HN 0.044 nan 8.280 nan 0.000 0.505 140 L N -0.427 120.879 121.223 0.137 0.000 2.217 140 L HA -0.102 4.238 4.340 0.000 0.000 0.211 140 L C 2.738 179.618 176.870 0.017 0.000 1.107 140 L CA 0.823 55.701 54.840 0.064 0.000 0.783 140 L CB -0.834 41.294 42.059 0.114 0.000 0.919 140 L HN 0.317 nan 8.230 nan 0.000 0.442 141 A N 0.023 122.856 122.820 0.021 0.000 1.969 141 A HA -0.167 4.153 4.320 0.000 0.000 0.218 141 A C 1.949 179.517 177.584 -0.027 0.000 1.169 141 A CA 1.399 53.438 52.037 0.003 0.000 0.635 141 A CB -0.241 18.766 19.000 0.012 0.000 0.810 141 A HN 0.434 nan 8.150 nan 0.000 0.445 142 E N -1.533 118.640 120.200 -0.044 0.000 2.465 142 E HA 0.179 4.529 4.350 0.000 0.000 0.195 142 E C -0.400 176.053 176.600 -0.245 0.000 1.028 142 E CA -0.159 56.175 56.400 -0.109 0.000 0.899 142 E CB 0.204 29.850 29.700 -0.089 0.000 1.032 142 E HN 0.753 nan 8.360 nan 0.000 0.468 143 H N 0.000 118.928 119.070 -0.237 0.000 2.539 143 H HA 0.000 4.556 4.556 0.000 0.000 0.296 143 H CA 0.000 55.901 56.048 -0.246 0.000 1.023 143 H CB 0.000 29.488 29.762 -0.457 0.000 1.292 143 H HN 0.000 nan 8.280 nan 0.000 0.496