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_Q DATA FIRST_RESID 3 DATA SEQUENCE LIVNVINGPN LGRLGRREXX XYGGTTHDEL 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 0.000 176.870 176.870 0.000 0.000 1.165 3 L CA 0.000 54.841 54.840 0.001 0.000 0.813 3 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 4 I N 0.856 121.426 120.570 0.001 0.000 2.312 4 I HA 0.631 4.801 4.170 0.000 0.000 0.290 4 I C -0.163 175.953 176.117 -0.002 0.000 1.008 4 I CA -1.223 60.074 61.300 -0.005 0.000 1.226 4 I CB 1.623 39.618 38.000 -0.007 0.000 1.371 4 I HN 0.105 nan 8.210 nan 0.000 0.468 5 V N 6.332 126.242 119.914 -0.006 0.000 2.417 5 V HA 0.322 4.442 4.120 0.000 0.000 0.291 5 V C -0.053 176.030 176.094 -0.018 0.000 1.024 5 V CA -0.825 61.475 62.300 -0.000 0.000 0.861 5 V CB 1.571 33.401 31.823 0.013 0.000 0.985 5 V HN 0.625 nan 8.190 nan 0.000 0.436 6 N N 3.509 122.198 118.700 -0.018 0.000 2.419 6 N HA 0.374 5.114 4.740 0.000 0.000 0.264 6 N C -0.695 174.798 175.510 -0.027 0.000 1.031 6 N CA -0.189 52.834 53.050 -0.046 0.000 0.951 6 N CB 2.136 40.595 38.487 -0.046 0.000 1.101 6 N HN 0.390 nan 8.380 nan 0.000 0.488 7 V N 4.374 124.260 119.914 -0.047 0.000 2.370 7 V HA 0.451 4.571 4.120 0.000 0.000 0.279 7 V C 0.365 176.441 176.094 -0.030 0.000 1.029 7 V CA -0.550 61.749 62.300 -0.002 0.000 0.870 7 V CB 0.794 32.617 31.823 -0.000 0.000 0.984 7 V HN 0.467 nan 8.190 nan 0.000 0.451 8 I N 5.222 125.814 120.570 0.037 0.000 2.418 8 I HA 0.470 4.640 4.170 0.000 0.000 0.287 8 I C -0.462 175.733 176.117 0.130 0.000 1.008 8 I CA -0.423 60.911 61.300 0.056 0.000 1.104 8 I CB 1.807 39.866 38.000 0.098 0.000 1.264 8 I HN 0.497 nan 8.210 nan 0.000 0.438 9 N N 4.293 123.084 118.700 0.152 0.000 2.372 9 N HA 0.467 5.207 4.740 0.000 0.000 0.291 9 N C 0.113 175.711 175.510 0.145 0.000 1.024 9 N CA -0.245 52.905 53.050 0.167 0.000 0.873 9 N CB 2.453 41.059 38.487 0.198 0.000 1.206 9 N HN 0.763 nan 8.380 nan 0.000 0.486 10 G N 1.532 110.399 108.800 0.112 0.000 2.504 10 G HA2 0.332 4.292 3.960 0.000 0.000 0.257 10 G HA3 0.332 4.292 3.960 0.000 0.000 0.257 10 G C -2.516 172.421 174.900 0.062 0.000 1.451 10 G CA -0.898 44.252 45.100 0.084 0.000 1.059 10 G HN 0.290 nan 8.290 nan 0.000 0.550 11 P HA 0.078 nan 4.420 nan 0.000 0.266 11 P C -0.020 177.305 177.300 0.043 0.000 1.195 11 P CA 0.244 63.366 63.100 0.036 0.000 0.768 11 P CB 0.396 32.118 31.700 0.036 0.000 0.838 12 N N 0.162 118.879 118.700 0.028 0.000 2.900 12 N HA -0.196 4.545 4.740 0.000 0.000 0.240 12 N C 0.599 176.130 175.510 0.035 0.000 0.953 12 N CA 0.901 53.970 53.050 0.032 0.000 0.950 12 N CB -1.668 36.848 38.487 0.049 0.000 1.102 12 N HN 0.365 nan 8.380 nan 0.000 0.593 13 L N 0.203 121.445 121.223 0.032 0.000 2.509 13 L HA 0.143 4.483 4.340 0.000 0.000 0.222 13 L C 2.213 179.076 176.870 -0.013 0.000 1.123 13 L CA 1.047 55.920 54.840 0.055 0.000 0.856 13 L CB 0.048 42.169 42.059 0.103 0.000 0.985 13 L HN 0.271 nan 8.230 nan 0.000 0.456 14 G N -0.858 107.866 108.800 -0.128 0.000 2.920 14 G HA2 -0.067 3.893 3.960 0.000 0.000 0.208 14 G HA3 -0.067 3.893 3.960 0.000 0.000 0.208 14 G C 1.299 176.166 174.900 -0.054 0.000 1.159 14 G CA -0.161 44.799 45.100 -0.233 0.000 0.784 14 G HN 0.111 nan 8.290 nan 0.000 0.535 15 R N 0.031 120.529 120.500 -0.003 0.000 2.586 15 R HA 0.292 4.632 4.340 0.000 0.000 0.336 15 R C 0.132 176.458 176.300 0.043 0.000 1.060 15 R CA -0.347 55.766 56.100 0.021 0.000 1.079 15 R CB 0.038 30.349 30.300 0.019 0.000 1.317 15 R HN 0.283 nan 8.270 nan 0.000 0.568 16 L N -0.279 120.982 121.223 0.065 0.000 2.461 16 L HA 0.135 4.475 4.340 0.000 0.000 0.272 16 L C 1.542 178.445 176.870 0.054 0.000 1.197 16 L CA 0.995 55.877 54.840 0.071 0.000 0.836 16 L CB 0.569 42.684 42.059 0.094 0.000 1.105 16 L HN 0.485 nan 8.230 nan 0.000 0.477 17 G N 0.963 109.789 108.800 0.045 0.000 2.358 17 G HA2 -0.342 3.618 3.960 0.000 0.000 0.224 17 G HA3 -0.342 3.618 3.960 0.000 0.000 0.224 17 G C 1.034 175.952 174.900 0.029 0.000 1.073 17 G CA 0.559 45.679 45.100 0.033 0.000 0.635 17 G HN 0.729 nan 8.290 nan 0.000 0.509 18 R N -0.148 120.370 120.500 0.030 0.000 2.365 18 R HA 0.749 5.089 4.340 0.000 0.000 0.223 18 R C 2.315 178.632 176.300 0.027 0.000 0.899 18 R CA 1.744 57.859 56.100 0.025 0.000 1.059 18 R CB -0.887 29.427 30.300 0.022 0.000 1.086 18 R HN 1.327 nan 8.270 nan 0.000 0.522 19 R N 0.197 120.717 120.500 0.033 0.000 2.062 19 R HA 0.399 4.739 4.340 0.000 0.000 0.229 19 R C 1.431 177.751 176.300 0.033 0.000 1.128 19 R CA 1.938 58.060 56.100 0.036 0.000 0.960 19 R CB -0.668 29.660 30.300 0.046 0.000 0.855 19 R HN 0.918 nan 8.270 nan 0.000 0.432 25 G N -0.336 108.488 108.800 0.039 0.000 3.119 25 G HA2 0.811 4.771 3.960 0.000 0.000 0.206 25 G HA3 0.811 4.771 3.960 0.000 0.000 0.206 25 G C 1.202 176.122 174.900 0.032 0.000 1.313 25 G CA 0.304 45.428 45.100 0.039 0.000 1.010 25 G HN 2.591 nan 8.290 nan 0.000 0.578 26 G N -1.469 107.347 108.800 0.028 0.000 3.079 26 G HA2 -0.234 3.726 3.960 0.000 0.000 0.214 26 G HA3 -0.234 3.726 3.960 0.000 0.000 0.214 26 G C 0.656 175.568 174.900 0.020 0.000 1.335 26 G CA 0.740 45.852 45.100 0.021 0.000 0.822 26 G HN 1.406 nan 8.290 nan 0.000 0.545 27 T N 3.516 118.083 114.554 0.021 0.000 2.779 27 T HA 0.505 4.855 4.350 0.000 0.000 0.296 27 T C 0.920 175.630 174.700 0.017 0.000 0.938 27 T CA 0.685 62.792 62.100 0.011 0.000 1.119 27 T CB 1.172 70.043 68.868 0.005 0.000 0.891 27 T HN 1.080 nan 8.240 nan 0.000 0.526 28 T N 0.169 114.730 114.554 0.012 0.000 2.788 28 T HA 0.132 4.482 4.350 0.000 0.000 0.287 28 T C 1.256 175.972 174.700 0.027 0.000 1.007 28 T CA -0.675 61.444 62.100 0.032 0.000 1.005 28 T CB 0.711 69.596 68.868 0.029 0.000 1.012 28 T HN 0.689 nan 8.240 nan 0.000 0.530 29 H N 0.271 119.322 119.070 -0.032 0.000 2.389 29 H HA -0.085 4.471 4.556 0.000 0.000 0.299 29 H C 1.255 176.543 175.328 -0.065 0.000 1.081 29 H CA 1.837 57.851 56.048 -0.056 0.000 1.345 29 H CB -0.025 29.713 29.762 -0.040 0.000 1.393 29 H HN 0.667 nan 8.280 nan 0.000 0.520 30 D N 0.723 121.132 120.400 0.014 0.000 2.117 30 D HA -0.137 4.503 4.640 0.000 0.000 0.197 30 D C 1.999 178.245 176.300 -0.090 0.000 0.987 30 D CA 1.007 54.988 54.000 -0.032 0.000 0.829 30 D CB -0.125 40.681 40.800 0.009 0.000 0.961 30 D HN 0.592 nan 8.370 nan 0.000 0.460 31 E N 0.078 120.231 120.200 -0.078 0.000 2.106 31 E HA -0.119 4.231 4.350 0.000 0.000 0.192 31 E C 2.069 178.591 176.600 -0.131 0.000 0.984 31 E CA 0.112 56.464 56.400 -0.081 0.000 0.806 31 E CB -0.004 29.667 29.700 -0.049 0.000 0.750 31 E HN 0.077 nan 8.360 nan 0.000 0.458 32 L N 0.551 121.653 121.223 -0.202 0.000 2.046 32 L HA -0.161 4.179 4.340 0.000 0.000 0.208 32 L C 2.135 178.807 176.870 -0.330 0.000 1.077 32 L CA 1.310 55.974 54.840 -0.294 0.000 0.747 32 L CB -0.196 41.609 42.059 -0.424 0.000 0.896 32 L HN -0.038 nan 8.230 nan 0.000 0.432 33 V N -0.086 119.612 119.914 -0.360 0.000 2.343 33 V HA -0.286 3.834 4.120 0.000 0.000 0.247 33 V C 2.756 178.750 176.094 -0.166 0.000 1.051 33 V CA 1.635 63.770 62.300 -0.275 0.000 1.036 33 V CB -1.362 30.321 31.823 -0.233 0.000 0.654 33 V HN 0.597 nan 8.190 nan 0.000 0.451 34 A N -0.446 122.295 122.820 -0.132 0.000 1.930 34 A HA -0.105 4.215 4.320 0.000 0.000 0.217 34 A C 2.206 179.743 177.584 -0.078 0.000 1.175 34 A CA 1.576 53.561 52.037 -0.087 0.000 0.627 34 A CB -0.470 18.491 19.000 -0.066 0.000 0.815 34 A HN 0.495 nan 8.150 nan 0.000 0.443 35 L N -0.717 120.453 121.223 -0.090 0.000 2.093 35 L HA -0.107 4.233 4.340 0.000 0.000 0.208 35 L C 2.384 179.216 176.870 -0.063 0.000 1.085 35 L CA 0.935 55.735 54.840 -0.067 0.000 0.755 35 L CB -0.336 41.684 42.059 -0.065 0.000 0.904 35 L HN 0.370 nan 8.230 nan 0.000 0.435 36 I N -0.511 120.001 120.570 -0.096 0.000 2.286 36 I HA -0.243 3.927 4.170 0.000 0.000 0.245 36 I C 2.309 178.392 176.117 -0.057 0.000 1.104 36 I CA 1.233 62.486 61.300 -0.078 0.000 1.397 36 I CB -0.163 37.761 38.000 -0.126 0.000 1.072 36 I HN 0.230 nan 8.210 nan 0.000 0.417 37 E N 0.277 120.435 120.200 -0.069 0.000 2.204 37 E HA -0.215 4.135 4.350 0.000 0.000 0.194 37 E C 2.244 178.822 176.600 -0.037 0.000 0.989 37 E CA 0.612 56.980 56.400 -0.052 0.000 0.824 37 E CB -0.031 29.634 29.700 -0.058 0.000 0.756 37 E HN 0.312 nan 8.360 nan 0.000 0.477 38 R N 0.801 121.279 120.500 -0.036 0.000 2.073 38 R HA -0.156 4.184 4.340 0.000 0.000 0.229 38 R C 2.069 178.359 176.300 -0.017 0.000 1.120 38 R CA 1.343 57.428 56.100 -0.025 0.000 0.967 38 R CB 0.109 30.394 30.300 -0.025 0.000 0.862 38 R HN -0.015 nan 8.270 nan 0.000 0.436 39 E N 0.228 120.419 120.200 -0.015 0.000 2.072 39 E HA -0.043 4.307 4.350 0.000 0.000 0.190 39 E C 1.628 178.227 176.600 -0.001 0.000 0.982 39 E CA 1.399 57.797 56.400 -0.003 0.000 0.803 39 E CB -0.085 29.618 29.700 0.005 0.000 0.755 39 E HN 0.383 nan 8.360 nan 0.000 0.453 40 A N 0.857 123.673 122.820 -0.006 0.000 1.902 40 A HA -0.077 4.243 4.320 0.000 0.000 0.217 40 A C 2.434 180.014 177.584 -0.007 0.000 1.181 40 A CA 2.073 54.107 52.037 -0.005 0.000 0.623 40 A CB -1.042 17.950 19.000 -0.012 0.000 0.818 40 A HN 0.369 nan 8.150 nan 0.000 0.443 41 A N -0.416 122.397 122.820 -0.011 0.000 1.933 41 A HA -0.159 4.161 4.320 0.000 0.000 0.218 41 A C 1.870 179.450 177.584 -0.007 0.000 1.175 41 A CA 1.551 53.581 52.037 -0.011 0.000 0.628 41 A CB -0.501 18.491 19.000 -0.014 0.000 0.814 41 A HN 0.627 nan 8.150 nan 0.000 0.444 42 E N -0.833 119.364 120.200 -0.006 0.000 2.409 42 E HA -0.036 4.314 4.350 0.000 0.000 0.198 42 E C 1.053 177.652 176.600 -0.001 0.000 1.024 42 E CA 0.616 57.014 56.400 -0.003 0.000 0.861 42 E CB -0.078 29.621 29.700 -0.002 0.000 0.788 42 E HN 0.640 nan 8.360 nan 0.000 0.521 43 L N -1.537 119.686 121.223 -0.000 0.000 2.731 43 L HA 0.269 4.609 4.340 0.000 0.000 0.240 43 L C 1.217 178.085 176.870 -0.002 0.000 1.120 43 L CA 0.223 55.064 54.840 0.001 0.000 0.913 43 L CB 0.918 42.982 42.059 0.008 0.000 1.213 43 L HN 0.160 nan 8.230 nan 0.000 0.515 44 G N 0.773 109.570 108.800 -0.004 0.000 2.141 44 G HA2 -0.236 3.724 3.960 0.000 0.000 0.242 44 G HA3 -0.236 3.724 3.960 0.000 0.000 0.242 44 G C 0.008 174.905 174.900 -0.005 0.000 0.982 44 G CA -0.121 44.976 45.100 -0.006 0.000 0.662 44 G HN 0.171 nan 8.290 nan 0.000 0.527 45 L N -0.287 120.934 121.223 -0.003 0.000 2.352 45 L HA 0.689 5.029 4.340 0.000 0.000 0.269 45 L C 0.383 177.248 176.870 -0.008 0.000 1.034 45 L CA -1.083 53.756 54.840 -0.003 0.000 0.806 45 L CB 1.447 43.508 42.059 0.004 0.000 1.244 45 L HN -0.147 nan 8.230 nan 0.000 0.447 46 K N 1.980 122.373 120.400 -0.010 0.000 2.449 46 K HA 0.567 4.887 4.320 0.000 0.000 0.257 46 K C -1.123 175.463 176.600 -0.024 0.000 0.989 46 K CA -0.345 55.931 56.287 -0.018 0.000 0.916 46 K CB 1.657 34.148 32.500 -0.016 0.000 1.136 46 K HN 0.662 nan 8.250 nan 0.000 0.439 47 A N 3.485 126.286 122.820 -0.032 0.000 2.290 47 A HA 0.505 4.825 4.320 0.000 0.000 0.310 47 A C -0.480 177.064 177.584 -0.066 0.000 1.202 47 A CA -0.608 51.403 52.037 -0.044 0.000 0.837 47 A CB 0.810 19.784 19.000 -0.043 0.000 1.139 47 A HN 0.353 nan 8.150 nan 0.000 0.509 48 V N 4.202 124.066 119.914 -0.083 0.000 2.313 48 V HA 0.308 4.428 4.120 0.000 0.000 0.278 48 V C -0.292 175.705 176.094 -0.162 0.000 1.017 48 V CA -0.429 61.798 62.300 -0.122 0.000 0.823 48 V CB 1.110 32.853 31.823 -0.133 0.000 1.010 48 V HN 0.614 nan 8.190 nan 0.000 0.443 49 V N 6.249 126.064 119.914 -0.165 0.000 2.370 49 V HA 0.605 4.725 4.120 0.000 0.000 0.279 49 V C 0.122 176.098 176.094 -0.198 0.000 1.029 49 V CA -0.610 61.585 62.300 -0.174 0.000 0.870 49 V CB 1.294 33.008 31.823 -0.183 0.000 0.984 49 V HN 0.835 nan 8.190 nan 0.000 0.451 50 R N 2.988 123.330 120.500 -0.265 0.000 2.673 50 R HA 0.576 4.916 4.340 0.000 0.000 0.281 50 R C -1.181 175.036 176.300 -0.138 0.000 0.991 50 R CA -0.725 55.144 56.100 -0.385 0.000 0.896 50 R CB 2.494 32.077 30.300 -1.195 0.000 1.201 50 R HN 0.652 nan 8.270 nan 0.000 0.457 51 Q N 1.446 121.260 119.800 0.024 0.000 2.375 51 Q HA 0.540 4.880 4.340 0.000 0.000 0.271 51 Q C -1.593 174.574 176.000 0.278 0.000 1.074 51 Q CA -0.292 55.565 55.803 0.090 0.000 0.808 51 Q CB 2.548 31.099 28.738 -0.312 0.000 1.327 51 Q HN 0.581 nan 8.270 nan 0.000 0.441 52 S N 2.126 117.980 115.700 0.256 0.000 2.543 52 S HA 0.299 4.769 4.470 0.000 0.000 0.271 52 S C -0.767 173.857 174.600 0.040 0.000 1.148 52 S CA -0.476 57.804 58.200 0.133 0.000 0.914 52 S CB 1.035 64.243 63.200 0.013 0.000 1.096 52 S HN 0.596 nan 8.310 nan 0.000 0.471 53 D N 1.727 122.128 120.400 0.002 0.000 2.355 53 D HA 0.118 4.758 4.640 0.000 0.000 0.218 53 D C 0.385 176.668 176.300 -0.028 0.000 1.004 53 D CA 0.578 54.574 54.000 -0.007 0.000 0.880 53 D CB 0.416 41.211 40.800 -0.008 0.000 0.911 53 D HN 0.324 nan 8.370 nan 0.000 0.528 54 S N 0.407 116.070 115.700 -0.061 0.000 2.438 54 S HA 0.075 4.545 4.470 0.000 0.000 0.293 54 S C 1.118 175.650 174.600 -0.114 0.000 1.141 54 S CA -0.607 57.539 58.200 -0.091 0.000 1.080 54 S CB 1.573 64.699 63.200 -0.123 0.000 0.978 54 S HN 0.055 nan 8.310 nan 0.000 0.479 55 E N 4.477 124.627 120.200 -0.083 0.000 2.085 55 E HA -0.167 4.183 4.350 0.000 0.000 0.194 55 E C 1.944 178.470 176.600 -0.122 0.000 0.994 55 E CA 1.401 57.752 56.400 -0.082 0.000 0.801 55 E CB -0.241 29.426 29.700 -0.054 0.000 0.743 55 E HN 0.859 nan 8.360 nan 0.000 0.453 56 A N 0.624 123.369 122.820 -0.124 0.000 1.933 56 A HA -0.246 4.074 4.320 0.000 0.000 0.218 56 A C 2.090 179.536 177.584 -0.229 0.000 1.175 56 A CA 1.772 53.728 52.037 -0.135 0.000 0.628 56 A CB -0.539 18.401 19.000 -0.101 0.000 0.814 56 A HN 0.308 nan 8.150 nan 0.000 0.444 57 Q N -0.033 119.569 119.800 -0.330 0.000 2.123 57 Q HA 0.008 4.348 4.340 0.000 0.000 0.199 57 Q C 1.800 177.314 176.000 -0.810 0.000 0.966 57 Q CA 1.419 56.844 55.803 -0.629 0.000 0.845 57 Q CB -0.485 27.833 28.738 -0.700 0.000 0.907 57 Q HN 0.654 nan 8.270 nan 0.000 0.439 58 L N -0.348 120.611 121.223 -0.440 0.000 2.046 58 L HA -0.171 4.169 4.340 0.000 0.000 0.208 58 L C 2.309 179.083 176.870 -0.159 0.000 1.077 58 L CA 0.979 55.723 54.840 -0.161 0.000 0.747 58 L CB -0.553 41.484 42.059 -0.036 0.000 0.896 58 L HN 0.263 nan 8.230 nan 0.000 0.432 59 L N -0.215 120.864 121.223 -0.241 0.000 2.042 59 L HA -0.258 4.082 4.340 0.000 0.000 0.210 59 L C 2.301 178.821 176.870 -0.583 0.000 1.076 59 L CA 1.490 56.096 54.840 -0.390 0.000 0.749 59 L CB -0.574 41.332 42.059 -0.254 0.000 0.893 59 L HN 0.309 nan 8.230 nan 0.000 0.432 60 D N -0.719 119.510 120.400 -0.285 0.000 2.117 60 D HA -0.226 4.414 4.640 0.000 0.000 0.197 60 D C 2.002 178.314 176.300 0.019 0.000 0.987 60 D CA 1.229 55.178 54.000 -0.085 0.000 0.829 60 D CB -0.019 40.682 40.800 -0.166 0.000 0.961 60 D HN 0.201 nan 8.370 nan 0.000 0.460 61 W N 1.319 122.585 121.300 -0.057 0.000 2.388 61 W HA 0.005 4.665 4.660 0.000 0.000 0.294 61 W C 2.314 178.809 176.519 -0.039 0.000 1.212 61 W CA 0.681 58.007 57.345 -0.031 0.000 1.271 61 W CB -0.947 28.498 29.460 -0.026 0.000 1.126 61 W HN 0.197 nan 8.180 nan 0.000 0.535 62 I N -3.280 117.358 120.570 0.113 0.000 2.617 62 I HA -0.114 4.056 4.170 0.000 0.000 0.256 62 I C 1.974 178.124 176.117 0.056 0.000 1.167 62 I CA 1.335 62.659 61.300 0.040 0.000 1.469 62 I CB -1.120 36.866 38.000 -0.022 0.000 1.098 62 I HN -0.054 nan 8.210 nan 0.000 0.436 63 H N 1.300 120.416 119.070 0.076 0.000 2.353 63 H HA -0.113 4.443 4.556 0.000 0.000 0.300 63 H C 2.275 177.640 175.328 0.062 0.000 1.090 63 H CA 1.646 57.725 56.048 0.052 0.000 1.327 63 H CB -0.018 29.763 29.762 0.032 0.000 1.383 63 H HN 0.453 nan 8.280 nan 0.000 0.508 64 Q N 0.202 120.129 119.800 0.212 0.000 2.124 64 Q HA -0.098 4.242 4.340 0.000 0.000 0.202 64 Q C 2.561 178.628 176.000 0.112 0.000 0.977 64 Q CA 1.006 56.901 55.803 0.153 0.000 0.850 64 Q CB 0.010 28.853 28.738 0.175 0.000 0.901 64 Q HN 0.481 nan 8.270 nan 0.000 0.429 65 A N 0.683 123.568 122.820 0.109 0.000 2.014 65 A HA 0.011 4.331 4.320 0.000 0.000 0.218 65 A C 2.173 179.798 177.584 0.069 0.000 1.163 65 A CA 1.260 53.341 52.037 0.074 0.000 0.652 65 A CB -0.419 18.620 19.000 0.064 0.000 0.808 65 A HN 0.374 nan 8.150 nan 0.000 0.449 66 A N 0.096 122.969 122.820 0.087 0.000 1.897 66 A HA -0.098 4.222 4.320 0.000 0.000 0.215 66 A C 1.758 179.380 177.584 0.063 0.000 1.181 66 A CA 1.607 53.691 52.037 0.078 0.000 0.620 66 A CB -0.398 18.663 19.000 0.103 0.000 0.821 66 A HN 0.411 nan 8.150 nan 0.000 0.443 67 D N 0.205 120.646 120.400 0.068 0.000 2.117 67 D HA -0.014 4.626 4.640 0.000 0.000 0.198 67 D C 1.971 178.295 176.300 0.041 0.000 0.982 67 D CA 1.529 55.559 54.000 0.050 0.000 0.828 67 D CB -0.285 40.545 40.800 0.051 0.000 0.967 67 D HN 0.417 nan 8.370 nan 0.000 0.464 68 A N 0.219 123.066 122.820 0.045 0.000 2.208 68 A HA 0.429 4.749 4.320 0.000 0.000 0.209 68 A C 1.283 178.886 177.584 0.031 0.000 1.161 68 A CA 0.969 53.027 52.037 0.035 0.000 0.782 68 A CB -0.151 18.870 19.000 0.036 0.000 0.816 68 A HN 0.215 nan 8.150 nan 0.000 0.477 69 A N -0.182 122.659 122.820 0.035 0.000 2.687 69 A HA -0.188 4.132 4.320 0.000 0.000 0.299 69 A C -0.048 177.554 177.584 0.030 0.000 1.497 69 A CA 1.265 53.321 52.037 0.032 0.000 0.751 69 A CB -2.262 16.754 19.000 0.027 0.000 1.048 69 A HN 0.676 nan 8.150 nan 0.000 0.464 70 E N 0.704 120.923 120.200 0.031 0.000 2.204 70 E HA 0.507 4.857 4.350 0.000 0.000 0.276 70 E C -2.235 174.383 176.600 0.029 0.000 0.974 70 E CA -2.201 54.215 56.400 0.026 0.000 0.815 70 E CB 1.171 30.883 29.700 0.020 0.000 1.119 70 E HN 0.433 nan 8.360 nan 0.000 0.393 71 P HA 0.006 nan 4.420 nan 0.000 0.269 71 P C -0.736 176.580 177.300 0.027 0.000 1.209 71 P CA -0.062 63.058 63.100 0.034 0.000 0.776 71 P CB 0.708 32.433 31.700 0.042 0.000 0.876 72 V N 4.054 123.984 119.914 0.026 0.000 2.531 72 V HA 0.367 4.487 4.120 0.000 0.000 0.301 72 V C 0.336 176.439 176.094 0.014 0.000 1.034 72 V CA -0.560 61.753 62.300 0.020 0.000 0.865 72 V CB 1.704 33.541 31.823 0.022 0.000 0.995 72 V HN 0.359 nan 8.190 nan 0.000 0.424 73 I N 5.851 126.433 120.570 0.021 0.000 2.328 73 I HA 0.439 4.609 4.170 0.000 0.000 0.287 73 I C -0.791 175.342 176.117 0.028 0.000 1.012 73 I CA -0.481 60.828 61.300 0.016 0.000 1.195 73 I CB 1.470 39.504 38.000 0.057 0.000 1.350 73 I HN 0.384 nan 8.210 nan 0.000 0.464 74 L N 7.633 128.843 121.223 -0.023 0.000 2.325 74 L HA 0.522 4.862 4.340 0.000 0.000 0.281 74 L C -0.665 176.153 176.870 -0.086 0.000 1.004 74 L CA -0.093 54.737 54.840 -0.016 0.000 0.823 74 L CB 1.376 43.424 42.059 -0.019 0.000 1.236 74 L HN 0.450 nan 8.230 nan 0.000 0.415 75 N N 3.846 122.537 118.700 -0.016 0.000 2.558 75 N HA 0.410 5.150 4.740 0.000 0.000 0.242 75 N C 0.190 175.701 175.510 0.001 0.000 0.979 75 N CA 0.193 53.201 53.050 -0.071 0.000 0.931 75 N CB 1.879 40.390 38.487 0.041 0.000 1.122 75 N HN 0.780 nan 8.380 nan 0.000 0.508 76 A N 2.373 125.168 122.820 -0.041 0.000 2.238 76 A HA 0.385 4.705 4.320 0.000 0.000 0.208 76 A C 1.356 178.957 177.584 0.028 0.000 1.177 76 A CA 0.685 52.723 52.037 0.002 0.000 0.804 76 A CB -0.763 18.224 19.000 -0.022 0.000 0.823 76 A HN 0.907 nan 8.150 nan 0.000 0.482 77 G N -0.598 108.235 108.800 0.056 0.000 2.583 77 G HA2 -0.202 3.758 3.960 0.000 0.000 0.292 77 G HA3 -0.202 3.758 3.960 0.000 0.000 0.292 77 G C 1.331 176.281 174.900 0.083 0.000 1.203 77 G CA 0.333 45.489 45.100 0.094 0.000 0.987 77 G HN 1.273 nan 8.290 nan 0.000 0.554 78 G N -0.313 108.555 108.800 0.114 0.000 2.471 78 G HA2 0.148 4.108 3.960 0.000 0.000 0.219 78 G HA3 0.148 4.108 3.960 0.000 0.000 0.219 78 G C 1.863 176.829 174.900 0.110 0.000 1.125 78 G CA 1.266 46.471 45.100 0.175 0.000 0.775 78 G HN 0.736 nan 8.290 nan 0.000 0.548 79 L N 0.759 122.010 121.223 0.046 0.000 2.362 79 L HA -0.052 4.289 4.340 0.000 0.000 0.219 79 L C 2.979 179.851 176.870 0.004 0.000 1.134 79 L CA 0.967 55.829 54.840 0.036 0.000 0.807 79 L CB -0.648 41.424 42.059 0.021 0.000 0.927 79 L HN 0.139 nan 8.230 nan 0.000 0.447 80 T N -1.443 113.033 114.554 -0.129 0.000 2.699 80 T HA -0.213 4.137 4.350 0.000 0.000 0.268 80 T C 1.511 176.088 174.700 -0.205 0.000 1.036 80 T CA 1.469 63.423 62.100 -0.243 0.000 1.147 80 T CB -0.304 68.301 68.868 -0.438 0.000 0.862 80 T HN 0.466 nan 8.240 nan 0.000 0.446 81 H N -0.049 119.123 119.070 0.170 0.000 2.575 81 H HA 0.251 4.807 4.556 0.000 0.000 0.267 81 H C 2.286 177.815 175.328 0.336 0.000 0.966 81 H CA 1.363 57.518 56.048 0.178 0.000 1.165 81 H CB 0.099 29.979 29.762 0.195 0.000 1.433 81 H HN 0.570 nan 8.280 nan 0.000 0.544 82 T N -3.152 111.645 114.554 0.406 0.000 2.989 82 T HA 0.091 4.441 4.350 0.000 0.000 0.250 82 T C 1.038 175.842 174.700 0.172 0.000 0.981 82 T CA -0.151 62.152 62.100 0.338 0.000 0.980 82 T CB 0.018 68.994 68.868 0.180 0.000 1.133 82 T HN 0.040 nan 8.240 nan 0.000 0.489 83 S N 1.106 116.862 115.700 0.095 0.000 2.430 83 S HA 0.475 4.945 4.470 0.000 0.000 0.289 83 S C 1.025 175.475 174.600 -0.250 0.000 1.143 83 S CA -0.633 57.526 58.200 -0.068 0.000 1.067 83 S CB 0.860 64.045 63.200 -0.025 0.000 0.964 83 S HN 0.242 nan 8.310 nan 0.000 0.485 84 V N 5.824 125.515 119.914 -0.372 0.000 2.535 84 V HA -0.004 4.116 4.120 0.000 0.000 0.246 84 V C 2.587 178.579 176.094 -0.171 0.000 1.045 84 V CA 1.770 63.835 62.300 -0.391 0.000 1.058 84 V CB -1.013 30.581 31.823 -0.382 0.000 0.689 84 V HN 0.934 nan 8.190 nan 0.000 0.461 85 A N 0.009 122.758 122.820 -0.118 0.000 1.908 85 A HA -0.230 4.090 4.320 0.000 0.000 0.218 85 A C 2.159 179.715 177.584 -0.047 0.000 1.181 85 A CA 2.163 54.164 52.037 -0.061 0.000 0.627 85 A CB -0.557 18.415 19.000 -0.047 0.000 0.818 85 A HN 0.441 nan 8.150 nan 0.000 0.445 86 L N -0.299 120.890 121.223 -0.056 0.000 2.056 86 L HA -0.104 4.236 4.340 0.000 0.000 0.207 86 L C 2.545 179.399 176.870 -0.027 0.000 1.078 86 L CA 2.187 57.001 54.840 -0.045 0.000 0.749 86 L CB -0.492 41.548 42.059 -0.033 0.000 0.901 86 L HN 0.495 nan 8.230 nan 0.000 0.433 87 R N -0.494 119.991 120.500 -0.025 0.000 2.083 87 R HA -0.193 4.147 4.340 0.000 0.000 0.237 87 R C 1.803 178.107 176.300 0.005 0.000 1.137 87 R CA 2.066 58.167 56.100 0.002 0.000 0.951 87 R CB -0.456 29.851 30.300 0.012 0.000 0.851 87 R HN 0.385 nan 8.270 nan 0.000 0.434 88 D N 0.236 120.632 120.400 -0.006 0.000 2.144 88 D HA -0.122 4.518 4.640 0.000 0.000 0.199 88 D C 1.684 178.008 176.300 0.040 0.000 0.984 88 D CA 1.497 55.505 54.000 0.014 0.000 0.834 88 D CB -0.179 40.624 40.800 0.005 0.000 0.955 88 D HN 0.428 nan 8.370 nan 0.000 0.465 89 A N 0.076 122.921 122.820 0.041 0.000 1.929 89 A HA -0.121 4.199 4.320 0.000 0.000 0.216 89 A C 2.409 180.020 177.584 0.045 0.000 1.176 89 A CA 0.837 52.916 52.037 0.070 0.000 0.628 89 A CB -0.734 18.247 19.000 -0.032 0.000 0.816 89 A HN 0.329 nan 8.150 nan 0.000 0.444 90 C N -0.702 118.608 119.300 0.016 0.000 2.432 90 C HA 0.147 4.607 4.460 0.000 0.000 0.282 90 C C 3.067 178.074 174.990 0.029 0.000 1.388 90 C CA 0.510 59.539 59.018 0.018 0.000 1.777 90 C CB -1.294 26.451 27.740 0.008 0.000 1.882 90 C HN 0.678 nan 8.230 nan 0.000 0.520 91 A N 0.260 123.100 122.820 0.033 0.000 2.168 91 A HA -0.115 4.205 4.320 0.000 0.000 0.215 91 A C 1.966 179.574 177.584 0.039 0.000 1.152 91 A CA 1.057 53.115 52.037 0.034 0.000 0.716 91 A CB -0.403 18.616 19.000 0.033 0.000 0.794 91 A HN 0.715 nan 8.150 nan 0.000 0.465 92 E N -0.437 119.793 120.200 0.051 0.000 2.371 92 E HA 0.083 4.433 4.350 0.000 0.000 0.194 92 E C -0.340 176.291 176.600 0.051 0.000 1.012 92 E CA -0.234 56.199 56.400 0.056 0.000 0.860 92 E CB -0.076 29.673 29.700 0.082 0.000 0.811 92 E HN 0.575 nan 8.360 nan 0.000 0.502 93 L N 1.848 123.100 121.223 0.048 0.000 2.477 93 L HA -0.005 4.335 4.340 0.000 0.000 0.272 93 L C 1.570 178.461 176.870 0.036 0.000 1.157 93 L CA -0.248 54.618 54.840 0.043 0.000 0.889 93 L CB 0.844 42.925 42.059 0.038 0.000 1.158 93 L HN 0.072 nan 8.230 nan 0.000 0.473 94 S N 1.693 117.415 115.700 0.036 0.000 2.456 94 S HA 0.154 4.624 4.470 0.000 0.000 0.224 94 S C 0.918 175.538 174.600 0.034 0.000 1.035 94 S CA 0.097 58.316 58.200 0.033 0.000 0.940 94 S CB 0.197 63.416 63.200 0.030 0.000 0.799 94 S HN 0.641 nan 8.310 nan 0.000 0.508 95 A N 2.854 125.695 122.820 0.035 0.000 2.332 95 A HA 0.655 4.975 4.320 0.000 0.000 0.258 95 A C -2.538 175.070 177.584 0.040 0.000 1.087 95 A CA -1.632 50.428 52.037 0.038 0.000 0.802 95 A CB -0.568 18.454 19.000 0.037 0.000 1.042 95 A HN 0.305 nan 8.150 nan 0.000 0.489 96 P HA 0.283 nan 4.420 nan 0.000 0.267 96 P C -0.937 176.383 177.300 0.033 0.000 1.200 96 P CA 0.064 63.195 63.100 0.051 0.000 0.772 96 P CB 0.351 32.110 31.700 0.097 0.000 0.855 97 L N 4.139 125.366 121.223 0.008 0.000 2.349 97 L HA 0.530 4.870 4.340 0.000 0.000 0.278 97 L C -1.245 175.594 176.870 -0.051 0.000 0.996 97 L CA -0.242 54.591 54.840 -0.012 0.000 0.825 97 L CB 0.802 42.856 42.059 -0.008 0.000 1.243 97 L HN 0.213 nan 8.230 nan 0.000 0.412 98 I N 4.245 124.777 120.570 -0.065 0.000 2.362 98 I HA 0.392 4.562 4.170 0.000 0.000 0.289 98 I C -0.119 175.919 176.117 -0.132 0.000 0.994 98 I CA -0.521 60.708 61.300 -0.119 0.000 1.158 98 I CB 1.765 39.684 38.000 -0.135 0.000 1.315 98 I HN 0.634 nan 8.210 nan 0.000 0.451 99 E N 5.814 125.920 120.200 -0.156 0.000 2.259 99 E HA 0.468 4.818 4.350 0.000 0.000 0.281 99 E C -1.446 174.973 176.600 -0.302 0.000 1.027 99 E CA -0.468 55.802 56.400 -0.216 0.000 0.838 99 E CB 1.518 31.113 29.700 -0.174 0.000 1.066 99 E HN 0.345 nan 8.360 nan 0.000 0.401 100 V N 5.515 125.168 119.914 -0.434 0.000 2.540 100 V HA 0.288 4.408 4.120 0.000 0.000 0.302 100 V C -0.787 174.941 176.094 -0.611 0.000 1.035 100 V CA -0.764 61.243 62.300 -0.488 0.000 0.873 100 V CB 1.783 33.215 31.823 -0.651 0.000 0.992 100 V HN 0.693 nan 8.190 nan 0.000 0.428 101 H N 4.929 123.894 119.070 -0.175 0.000 2.609 101 H HA 0.482 5.038 4.556 0.000 0.000 0.344 101 H C 0.697 175.968 175.328 -0.094 0.000 1.040 101 H CA -0.470 55.513 56.048 -0.108 0.000 1.216 101 H CB 2.382 32.098 29.762 -0.076 0.000 1.529 101 H HN 0.498 nan 8.280 nan 0.000 0.519 102 I N 1.319 121.928 120.570 0.066 0.000 2.163 102 I HA -0.191 3.979 4.170 0.000 0.000 0.240 102 I C 1.345 177.495 176.117 0.056 0.000 1.081 102 I CA 0.999 62.335 61.300 0.061 0.000 1.353 102 I CB 0.048 38.117 38.000 0.116 0.000 1.054 102 I HN 0.415 nan 8.210 nan 0.000 0.407 103 S N 0.916 116.650 115.700 0.057 0.000 2.652 103 S HA 0.145 4.615 4.470 0.000 0.000 0.270 103 S C 0.155 174.756 174.600 0.001 0.000 1.243 103 S CA -0.758 57.457 58.200 0.024 0.000 0.999 103 S CB 1.005 64.211 63.200 0.010 0.000 0.973 103 S HN 0.208 nan 8.310 nan 0.000 0.544 104 N N 1.269 119.961 118.700 -0.013 0.000 2.400 104 N HA 0.038 4.778 4.740 0.000 0.000 0.267 104 N C 0.684 176.137 175.510 -0.095 0.000 1.208 104 N CA -0.026 53.010 53.050 -0.024 0.000 0.951 104 N CB 0.707 39.196 38.487 0.002 0.000 1.227 104 N HN 0.550 nan 8.380 nan 0.000 0.488 105 V N 4.710 124.502 119.914 -0.202 0.000 2.970 105 V HA -0.102 4.018 4.120 0.000 0.000 0.260 105 V C 1.354 177.184 176.094 -0.440 0.000 1.100 105 V CA 1.370 63.441 62.300 -0.381 0.000 1.122 105 V CB -0.633 30.830 31.823 -0.599 0.000 0.721 105 V HN 0.698 nan 8.190 nan 0.000 0.483 106 H N -0.918 118.076 119.070 -0.126 0.000 2.553 106 H HA 0.323 4.879 4.556 0.000 0.000 0.265 106 H C 1.952 177.220 175.328 -0.100 0.000 0.964 106 H CA 0.852 56.833 56.048 -0.111 0.000 1.156 106 H CB 0.319 30.034 29.762 -0.078 0.000 1.411 106 H HN 0.511 nan 8.280 nan 0.000 0.558 107 A N 0.856 123.667 122.820 -0.014 0.000 2.275 107 A HA 0.115 4.435 4.320 0.000 0.000 0.212 107 A C 1.535 179.076 177.584 -0.072 0.000 1.201 107 A CA -0.077 51.942 52.037 -0.030 0.000 0.843 107 A CB 0.207 19.195 19.000 -0.020 0.000 0.873 107 A HN 0.168 nan 8.150 nan 0.000 0.492 108 R N -0.168 120.255 120.500 -0.128 0.000 2.942 108 R HA 0.456 4.796 4.340 0.000 0.000 0.212 108 R C -0.592 175.571 176.300 -0.229 0.000 1.562 108 R CA -0.869 55.128 56.100 -0.172 0.000 0.941 108 R CB -0.092 30.082 30.300 -0.209 0.000 2.365 108 R HN 0.201 nan 8.270 nan 0.000 0.524 109 E N 1.577 121.565 120.200 -0.354 0.000 2.418 109 E HA -0.054 4.296 4.350 0.000 0.000 0.261 109 E C 0.709 177.013 176.600 -0.493 0.000 1.070 109 E CA 0.053 56.192 56.400 -0.436 0.000 0.931 109 E CB 0.446 29.741 29.700 -0.675 0.000 0.954 109 E HN 0.332 nan 8.360 nan 0.000 0.439 110 E N 1.293 121.322 120.200 -0.284 0.000 2.110 110 E HA -0.167 4.183 4.350 0.000 0.000 0.193 110 E C 1.772 178.268 176.600 -0.174 0.000 0.988 110 E CA 0.997 57.298 56.400 -0.164 0.000 0.804 110 E CB -0.221 29.455 29.700 -0.040 0.000 0.745 110 E HN 0.653 nan 8.360 nan 0.000 0.458 111 F N 0.214 120.093 119.950 -0.119 0.000 2.365 111 F HA 0.027 4.554 4.527 0.000 0.000 0.300 111 F C 1.915 177.528 175.800 -0.312 0.000 1.090 111 F CA 0.602 58.514 58.000 -0.146 0.000 1.408 111 F CB -0.531 38.402 39.000 -0.113 0.000 1.060 111 F HN -0.186 nan 8.300 nan 0.000 0.534 112 R N 0.649 120.636 120.500 -0.855 0.000 2.307 112 R HA 0.096 4.436 4.340 0.000 0.000 0.199 112 R C 1.607 177.597 176.300 -0.517 0.000 1.000 112 R CA 0.419 55.929 56.100 -0.983 0.000 1.023 112 R CB -0.258 29.523 30.300 -0.864 0.000 0.908 112 R HN 0.382 nan 8.270 nan 0.000 0.473 113 R N -0.304 120.019 120.500 -0.294 0.000 2.310 113 R HA 0.051 4.392 4.340 0.000 0.000 0.202 113 R C 0.447 176.782 176.300 0.058 0.000 0.933 113 R CA 0.195 56.222 56.100 -0.121 0.000 1.054 113 R CB 0.122 30.444 30.300 0.037 0.000 0.985 113 R HN 0.210 nan 8.270 nan 0.000 0.489 114 H N 0.103 119.153 119.070 -0.034 0.000 2.469 114 H HA 0.320 4.876 4.556 0.000 0.000 0.342 114 H C -1.352 174.014 175.328 0.063 0.000 1.115 114 H CA -0.224 55.818 56.048 -0.010 0.000 1.204 114 H CB 2.014 31.731 29.762 -0.075 0.000 1.492 114 H HN -0.110 nan 8.280 nan 0.000 0.499 115 S N 4.173 119.468 115.700 -0.674 0.000 2.557 115 S HA 0.210 4.680 4.470 0.000 0.000 0.291 115 S C -0.208 174.009 174.600 -0.638 0.000 1.116 115 S CA -0.611 57.310 58.200 -0.466 0.000 0.992 115 S CB 0.655 63.772 63.200 -0.139 0.000 1.028 115 S HN 0.588 nan 8.310 nan 0.000 0.484 116 Y N 3.688 123.807 120.300 -0.302 0.000 2.439 116 Y HA 0.159 4.709 4.550 0.000 0.000 0.292 116 Y C 1.691 177.544 175.900 -0.079 0.000 1.130 116 Y CA 0.858 58.882 58.100 -0.126 0.000 1.254 116 Y CB -0.093 38.360 38.460 -0.012 0.000 1.000 116 Y HN 0.596 nan 8.280 nan 0.000 0.554 117 L N -2.040 119.212 121.223 0.047 0.000 2.162 117 L HA -0.108 4.232 4.340 0.000 0.000 0.205 117 L C 2.366 179.234 176.870 -0.002 0.000 1.086 117 L CA 0.705 55.557 54.840 0.021 0.000 0.778 117 L CB -0.631 41.423 42.059 -0.007 0.000 0.928 117 L HN -0.025 nan 8.230 nan 0.000 0.446 118 S N 0.518 116.205 115.700 -0.021 0.000 2.372 118 S HA -0.136 4.334 4.470 0.000 0.000 0.227 118 S C -0.351 174.245 174.600 -0.007 0.000 1.044 118 S CA 1.840 60.031 58.200 -0.016 0.000 1.050 118 S CB -1.197 61.995 63.200 -0.013 0.000 0.901 118 S HN 0.309 nan 8.310 nan 0.000 0.447 119 P HA -0.019 nan 4.420 nan 0.000 0.218 119 P C 1.250 178.562 177.300 0.019 0.000 1.149 119 P CA 0.828 63.940 63.100 0.019 0.000 0.817 119 P CB -0.207 31.517 31.700 0.041 0.000 0.785 120 I N -5.053 115.530 120.570 0.021 0.000 3.860 120 I HA 0.343 4.513 4.170 0.000 0.000 0.319 120 I C 0.872 176.993 176.117 0.006 0.000 1.279 120 I CA -0.653 60.659 61.300 0.020 0.000 1.220 120 I CB -0.914 37.105 38.000 0.030 0.000 1.027 120 I HN -0.258 nan 8.210 nan 0.000 0.428 121 A N 0.687 123.503 122.820 -0.007 0.000 2.286 121 A HA 0.536 4.856 4.320 0.000 0.000 0.286 121 A C 1.342 178.904 177.584 -0.036 0.000 1.097 121 A CA 0.068 52.090 52.037 -0.026 0.000 0.821 121 A CB 0.178 19.152 19.000 -0.044 0.000 1.076 121 A HN 0.286 nan 8.150 nan 0.000 0.490 122 T N 0.703 115.228 114.554 -0.049 0.000 2.737 122 T HA 0.232 4.582 4.350 0.000 0.000 0.265 122 T C 0.972 175.599 174.700 -0.121 0.000 1.038 122 T CA 1.696 63.757 62.100 -0.065 0.000 1.144 122 T CB -0.195 68.641 68.868 -0.054 0.000 0.866 122 T HN 1.209 nan 8.240 nan 0.000 0.434 123 G N -0.498 108.203 108.800 -0.166 0.000 2.677 123 G HA2 0.548 4.508 3.960 0.000 0.000 0.291 123 G HA3 0.548 4.508 3.960 0.000 0.000 0.291 123 G C -2.059 172.746 174.900 -0.158 0.000 1.435 123 G CA -0.588 44.396 45.100 -0.194 0.000 0.826 123 G HN 0.126 nan 8.290 nan 0.000 0.491 124 V N 0.812 120.652 119.914 -0.124 0.000 2.577 124 V HA 0.515 4.635 4.120 0.000 0.000 0.303 124 V C -0.442 175.604 176.094 -0.080 0.000 1.042 124 V CA -0.538 61.709 62.300 -0.087 0.000 0.872 124 V CB 1.550 33.365 31.823 -0.013 0.000 0.998 124 V HN 0.644 nan 8.190 nan 0.000 0.423 125 I N 4.731 125.240 120.570 -0.102 0.000 2.378 125 I HA 0.616 4.786 4.170 0.000 0.000 0.291 125 I C -0.704 175.391 176.117 -0.036 0.000 0.992 125 I CA -0.749 60.502 61.300 -0.081 0.000 1.154 125 I CB 1.942 39.869 38.000 -0.122 0.000 1.315 125 I HN 0.283 nan 8.210 nan 0.000 0.448 126 V N 4.585 124.511 119.914 0.019 0.000 2.656 126 V HA 0.601 4.721 4.120 0.000 0.000 0.307 126 V C 0.735 176.853 176.094 0.039 0.000 1.051 126 V CA -0.120 62.222 62.300 0.070 0.000 0.893 126 V CB 1.645 33.536 31.823 0.114 0.000 0.999 126 V HN 1.018 nan 8.190 nan 0.000 0.426 127 G N 3.894 112.716 108.800 0.036 0.000 2.155 127 G HA2 -0.221 3.739 3.960 0.000 0.000 0.257 127 G HA3 -0.221 3.739 3.960 0.000 0.000 0.257 127 G C 0.305 175.215 174.900 0.016 0.000 0.983 127 G CA 0.513 45.627 45.100 0.023 0.000 0.676 127 G HN 0.676 nan 8.290 nan 0.000 0.528 128 L N 0.386 121.613 121.223 0.007 0.000 2.791 128 L HA 0.459 4.799 4.340 0.000 0.000 0.239 128 L C 1.811 178.691 176.870 0.016 0.000 1.203 128 L CA 0.126 54.970 54.840 0.006 0.000 1.002 128 L CB -0.477 41.580 42.059 -0.004 0.000 1.295 128 L HN 0.851 nan 8.230 nan 0.000 0.504 129 G N 0.713 109.529 108.800 0.027 0.000 2.575 129 G HA2 -0.426 3.534 3.960 0.000 0.000 0.267 129 G HA3 -0.426 3.534 3.960 0.000 0.000 0.267 129 G C 0.908 175.859 174.900 0.086 0.000 1.264 129 G CA 0.485 45.616 45.100 0.052 0.000 0.935 129 G HN 0.094 nan 8.290 nan 0.000 0.568 130 I N -0.572 120.071 120.570 0.122 0.000 2.614 130 I HA 0.134 4.304 4.170 0.000 0.000 0.258 130 I C 2.444 178.692 176.117 0.217 0.000 1.189 130 I CA 2.958 64.387 61.300 0.214 0.000 1.462 130 I CB -1.115 36.957 38.000 0.120 0.000 1.092 130 I HN 0.775 nan 8.210 nan 0.000 0.442 131 Q N 0.633 120.498 119.800 0.109 0.000 2.364 131 Q HA -0.097 4.243 4.340 0.000 0.000 0.207 131 Q C 2.391 178.427 176.000 0.060 0.000 0.970 131 Q CA 1.097 56.947 55.803 0.079 0.000 0.888 131 Q CB -0.362 28.404 28.738 0.045 0.000 0.951 131 Q HN 0.768 nan 8.270 nan 0.000 0.469 132 G N -0.266 108.542 108.800 0.013 0.000 2.442 132 G HA2 -0.277 3.683 3.960 0.000 0.000 0.219 132 G HA3 -0.277 3.683 3.960 0.000 0.000 0.219 132 G C 0.833 175.662 174.900 -0.118 0.000 1.141 132 G CA 0.795 45.840 45.100 -0.092 0.000 0.763 132 G HN 0.404 nan 8.290 nan 0.000 0.554 133 Y N 0.543 120.831 120.300 -0.019 0.000 2.181 133 Y HA -0.006 4.544 4.550 0.000 0.000 0.288 133 Y C 2.787 178.679 175.900 -0.014 0.000 1.146 133 Y CA 0.995 59.080 58.100 -0.024 0.000 1.164 133 Y CB -0.213 38.227 38.460 -0.033 0.000 0.982 133 Y HN 0.090 nan 8.280 nan 0.000 0.515 134 L N -0.905 120.410 121.223 0.153 0.000 2.109 134 L HA -0.157 4.183 4.340 0.000 0.000 0.207 134 L C 2.101 179.012 176.870 0.068 0.000 1.086 134 L CA 0.867 55.760 54.840 0.089 0.000 0.760 134 L CB -0.706 41.392 42.059 0.066 0.000 0.910 134 L HN 0.240 nan 8.230 nan 0.000 0.437 135 L N 0.160 121.415 121.223 0.053 0.000 2.131 135 L HA -0.153 4.187 4.340 0.000 0.000 0.210 135 L C 2.913 179.820 176.870 0.062 0.000 1.092 135 L CA 1.017 55.885 54.840 0.047 0.000 0.759 135 L CB -0.713 41.358 42.059 0.021 0.000 0.903 135 L HN 0.244 nan 8.230 nan 0.000 0.435 136 A N 0.113 122.953 122.820 0.034 0.000 1.898 136 A HA -0.131 4.189 4.320 0.000 0.000 0.216 136 A C 2.260 179.910 177.584 0.110 0.000 1.181 136 A CA 1.225 53.284 52.037 0.037 0.000 0.620 136 A CB -0.583 18.402 19.000 -0.025 0.000 0.819 136 A HN 0.326 nan 8.150 nan 0.000 0.442 137 L N -1.149 120.129 121.223 0.093 0.000 2.046 137 L HA -0.168 4.172 4.340 0.000 0.000 0.208 137 L C 2.791 179.717 176.870 0.094 0.000 1.077 137 L CA 1.758 56.650 54.840 0.086 0.000 0.747 137 L CB -0.369 41.728 42.059 0.063 0.000 0.896 137 L HN 0.415 nan 8.230 nan 0.000 0.432 138 R N -1.098 119.460 120.500 0.096 0.000 2.120 138 R HA -0.232 4.108 4.340 0.000 0.000 0.234 138 R C 2.387 178.763 176.300 0.128 0.000 1.123 138 R CA 1.415 57.568 56.100 0.090 0.000 0.975 138 R CB -0.297 30.049 30.300 0.077 0.000 0.866 138 R HN 0.320 nan 8.270 nan 0.000 0.446 139 Y N 0.754 121.083 120.300 0.049 0.000 2.163 139 Y HA -0.157 4.393 4.550 0.000 0.000 0.288 139 Y C 1.707 177.685 175.900 0.130 0.000 1.136 139 Y CA 1.631 59.775 58.100 0.074 0.000 1.147 139 Y CB -0.142 38.309 38.460 -0.016 0.000 0.987 139 Y HN 0.011 nan 8.280 nan 0.000 0.509 140 L N -0.221 121.089 121.223 0.144 0.000 2.201 140 L HA -0.135 4.205 4.340 0.000 0.000 0.212 140 L C 2.695 179.583 176.870 0.029 0.000 1.105 140 L CA 0.841 55.721 54.840 0.068 0.000 0.775 140 L CB -0.799 41.325 42.059 0.109 0.000 0.913 140 L HN 0.351 nan 8.230 nan 0.000 0.440 141 A N -0.093 122.745 122.820 0.030 0.000 2.019 141 A HA -0.158 4.162 4.320 0.000 0.000 0.219 141 A C 1.717 179.285 177.584 -0.028 0.000 1.164 141 A CA 1.278 53.319 52.037 0.006 0.000 0.644 141 A CB -0.231 18.776 19.000 0.012 0.000 0.805 141 A HN 0.478 nan 8.150 nan 0.000 0.449 142 E N -1.078 119.093 120.200 -0.049 0.000 2.496 142 E HA 0.250 4.600 4.350 0.000 0.000 0.202 142 E C -0.787 175.585 176.600 -0.381 0.000 1.021 142 E CA -0.158 56.144 56.400 -0.163 0.000 1.015 142 E CB 0.187 29.787 29.700 -0.166 0.000 1.102 142 E HN 0.749 nan 8.360 nan 0.000 0.452 143 H N 0.000 118.947 119.070 -0.205 0.000 2.539 143 H HA 0.000 4.556 4.556 0.000 0.000 0.296 143 H CA 0.000 55.931 56.048 -0.195 0.000 1.023 143 H CB 0.000 29.564 29.762 -0.330 0.000 1.292 143 H HN 0.000 nan 8.280 nan 0.000 0.496