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 3f8l_1_C DATA FIRST_RESID 76 DATA SEQUENCE IRQPLGMGSY TEAAKAQGLS AGRILVAWSD LTADEVLAGV LGVDVGAPVL DATA SEQUENCE QLERVLTTDG VRVGLETTKL PAQRYPGLRE TFDHEASLYA EIRSRGIAFT DATA SEQUENCE RTVDTIDTAL PDAREAALLG ADARTPMFLL NRVSYDQDDV AIEQRRSLYR DATA SEQUENCE GDRMTFTAVM HA 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 76 I HA 0.000 nan 4.170 nan 0.000 0.288 76 I C 0.000 175.983 176.117 -0.223 0.000 1.063 76 I CA 0.000 61.212 61.300 -0.146 0.000 1.566 76 I CB 0.000 37.906 38.000 -0.158 0.000 1.214 77 R N 3.244 123.624 120.500 -0.200 0.000 2.265 77 R HA 0.834 5.174 4.340 0.000 0.000 0.328 77 R C -0.500 175.642 176.300 -0.263 0.000 0.969 77 R CA -0.434 55.529 56.100 -0.228 0.000 0.832 77 R CB 1.383 31.604 30.300 -0.132 0.000 1.139 77 R HN 1.399 nan 8.270 nan 0.000 0.457 78 Q N 5.032 124.583 119.800 -0.414 0.000 2.339 78 Q HA 0.469 4.809 4.340 0.000 0.000 0.268 78 Q C -2.652 173.248 176.000 -0.167 0.000 1.027 78 Q CA -2.387 53.190 55.803 -0.377 0.000 0.759 78 Q CB 2.056 30.347 28.738 -0.744 0.000 1.244 78 Q HN 0.372 nan 8.270 nan 0.000 0.464 79 P HA -0.033 nan 4.420 nan 0.000 0.264 79 P C -0.581 176.845 177.300 0.209 0.000 1.183 79 P CA 0.219 63.365 63.100 0.077 0.000 0.763 79 P CB 0.484 32.229 31.700 0.075 0.000 0.807 80 L N 2.600 123.944 121.223 0.202 0.000 2.499 80 L HA 0.416 4.756 4.340 0.000 0.000 0.273 80 L C 1.265 178.288 176.870 0.256 0.000 1.195 80 L CA 0.738 55.730 54.840 0.254 0.000 0.882 80 L CB -0.218 41.897 42.059 0.093 0.000 1.133 80 L HN 0.514 nan 8.230 nan 0.000 0.483 81 G N 2.432 111.421 108.800 0.315 0.000 2.692 81 G HA2 0.420 4.381 3.960 0.000 0.000 0.291 81 G HA3 0.420 4.381 3.960 0.000 0.000 0.291 81 G C 0.100 174.978 174.900 -0.038 0.000 1.423 81 G CA -0.657 44.506 45.100 0.106 0.000 0.843 81 G HN 0.499 nan 8.290 nan 0.000 0.486 82 M N 0.316 119.896 119.600 -0.033 0.000 2.200 82 M HA 0.103 4.583 4.480 0.000 0.000 0.265 82 M C 1.762 177.999 176.300 -0.105 0.000 1.066 82 M CA 1.141 56.412 55.300 -0.047 0.000 1.127 82 M CB -0.158 32.434 32.600 -0.012 0.000 1.379 82 M HN 0.556 nan 8.290 nan 0.000 0.420 83 G N 0.444 109.170 108.800 -0.124 0.000 2.636 83 G HA2 0.150 4.111 3.960 0.000 0.000 0.246 83 G HA3 0.150 4.111 3.960 0.000 0.000 0.246 83 G C -0.146 174.623 174.900 -0.219 0.000 1.216 83 G CA -0.489 44.543 45.100 -0.113 0.000 0.854 83 G HN 0.347 nan 8.290 nan 0.000 0.572 84 S N -0.154 115.453 115.700 -0.154 0.000 2.546 84 S HA 0.002 4.472 4.470 0.000 0.000 0.290 84 S C 0.928 175.384 174.600 -0.240 0.000 1.290 84 S CA -0.242 57.743 58.200 -0.358 0.000 1.069 84 S CB 0.124 63.106 63.200 -0.362 0.000 0.846 84 S HN 0.434 nan 8.310 nan 0.000 0.495 85 Y N 3.205 123.494 120.300 -0.019 0.000 2.439 85 Y HA 0.012 4.562 4.550 0.000 0.000 0.292 85 Y C 2.712 178.610 175.900 -0.003 0.000 1.130 85 Y CA 1.086 59.191 58.100 0.008 0.000 1.254 85 Y CB -1.154 37.330 38.460 0.041 0.000 1.000 85 Y HN 0.695 nan 8.280 nan 0.000 0.554 86 T N -0.443 114.177 114.554 0.110 0.000 2.701 86 T HA -0.144 4.207 4.350 0.000 0.000 0.263 86 T C 1.703 176.421 174.700 0.029 0.000 1.040 86 T CA 1.483 63.620 62.100 0.062 0.000 1.147 86 T CB -0.112 68.770 68.868 0.024 0.000 0.865 86 T HN 0.254 nan 8.240 nan 0.000 0.426 87 E N 1.516 121.716 120.200 -0.000 0.000 2.085 87 E HA -0.079 4.271 4.350 0.000 0.000 0.194 87 E C 2.605 179.213 176.600 0.014 0.000 0.994 87 E CA 1.233 57.633 56.400 -0.000 0.000 0.801 87 E CB -0.618 29.073 29.700 -0.016 0.000 0.743 87 E HN 0.517 nan 8.360 nan 0.000 0.453 88 A N 1.655 124.493 122.820 0.030 0.000 1.908 88 A HA -0.133 4.187 4.320 0.000 0.000 0.218 88 A C 2.461 180.067 177.584 0.037 0.000 1.181 88 A CA 2.300 54.367 52.037 0.050 0.000 0.627 88 A CB -0.667 18.402 19.000 0.115 0.000 0.818 88 A HN 0.281 nan 8.150 nan 0.000 0.445 89 A N -0.350 122.494 122.820 0.039 0.000 1.933 89 A HA -0.172 4.148 4.320 0.000 0.000 0.218 89 A C 2.112 179.700 177.584 0.007 0.000 1.175 89 A CA 1.831 53.875 52.037 0.012 0.000 0.628 89 A CB -0.422 18.585 19.000 0.012 0.000 0.814 89 A HN 0.566 nan 8.150 nan 0.000 0.444 90 K N -0.308 120.099 120.400 0.012 0.000 2.026 90 K HA -0.083 4.237 4.320 0.000 0.000 0.208 90 K C 2.402 179.005 176.600 0.006 0.000 1.048 90 K CA 1.103 57.394 56.287 0.007 0.000 0.929 90 K CB -0.399 32.106 32.500 0.008 0.000 0.713 90 K HN 0.438 nan 8.250 nan 0.000 0.439 91 A N 2.386 125.211 122.820 0.008 0.000 1.849 91 A HA -0.265 4.055 4.320 0.000 0.000 0.217 91 A C 1.939 179.526 177.584 0.004 0.000 1.202 91 A CA 1.977 54.018 52.037 0.007 0.000 0.629 91 A CB -0.968 18.039 19.000 0.011 0.000 0.834 91 A HN 0.561 nan 8.150 nan 0.000 0.447 92 Q N -0.201 119.600 119.800 0.002 0.000 2.486 92 Q HA 0.297 4.637 4.340 0.000 0.000 0.211 92 Q C 0.732 176.728 176.000 -0.007 0.000 0.949 92 Q CA 0.576 56.377 55.803 -0.004 0.000 0.998 92 Q CB -1.330 27.402 28.738 -0.011 0.000 1.004 92 Q HN 1.239 nan 8.270 nan 0.000 0.531 93 G N 0.696 109.494 108.800 -0.004 0.000 2.272 93 G HA2 -0.257 3.704 3.960 0.000 0.000 0.280 93 G HA3 -0.257 3.704 3.960 0.000 0.000 0.280 93 G C -0.408 174.489 174.900 -0.006 0.000 1.067 93 G CA 0.356 45.453 45.100 -0.004 0.000 0.902 93 G HN 0.418 nan 8.290 nan 0.000 0.500 94 L N 0.161 121.381 121.223 -0.006 0.000 2.323 94 L HA 0.691 5.031 4.340 0.000 0.000 0.265 94 L C 1.074 177.942 176.870 -0.003 0.000 1.012 94 L CA -0.738 54.097 54.840 -0.007 0.000 0.820 94 L CB 2.040 44.091 42.059 -0.012 0.000 1.334 94 L HN 0.370 nan 8.230 nan 0.000 0.427 95 S N 0.964 116.662 115.700 -0.003 0.000 2.580 95 S HA 0.790 5.260 4.470 0.000 0.000 0.274 95 S C -0.335 174.267 174.600 0.003 0.000 1.329 95 S CA -0.467 57.733 58.200 -0.000 0.000 1.036 95 S CB 1.596 64.795 63.200 -0.001 0.000 0.919 95 S HN 0.803 nan 8.310 nan 0.000 0.515 96 A N 1.288 124.112 122.820 0.005 0.000 2.605 96 A HA 0.921 5.241 4.320 0.000 0.000 0.294 96 A C -0.146 177.443 177.584 0.009 0.000 1.062 96 A CA -0.325 51.719 52.037 0.012 0.000 0.682 96 A CB 1.193 20.204 19.000 0.018 0.000 1.278 96 A HN 1.768 nan 8.150 nan 0.000 0.410 97 G N -0.049 108.758 108.800 0.011 0.000 2.548 97 G HA2 0.677 4.637 3.960 0.000 0.000 0.301 97 G HA3 0.677 4.637 3.960 0.000 0.000 0.301 97 G C -1.752 173.151 174.900 0.005 0.000 1.349 97 G CA -0.810 44.293 45.100 0.005 0.000 0.792 97 G HN 0.815 nan 8.290 nan 0.000 0.481 98 R N -0.848 119.655 120.500 0.004 0.000 2.574 98 R HA 0.646 4.987 4.340 0.000 0.000 0.288 98 R C -1.039 175.274 176.300 0.021 0.000 1.004 98 R CA -0.541 55.561 56.100 0.003 0.000 0.895 98 R CB 2.529 32.832 30.300 0.005 0.000 1.191 98 R HN 0.399 nan 8.270 nan 0.000 0.444 99 I N 3.256 123.822 120.570 -0.007 0.000 2.406 99 I HA 0.244 4.414 4.170 0.000 0.000 0.290 99 I C -0.634 175.426 176.117 -0.095 0.000 0.999 99 I CA -1.233 60.057 61.300 -0.018 0.000 1.124 99 I CB 1.826 39.809 38.000 -0.028 0.000 1.289 99 I HN 0.364 nan 8.210 nan 0.000 0.441 100 L N 7.526 128.630 121.223 -0.197 0.000 2.453 100 L HA 0.159 4.499 4.340 0.000 0.000 0.272 100 L C 0.376 177.101 176.870 -0.240 0.000 1.182 100 L CA 0.722 55.339 54.840 -0.372 0.000 0.858 100 L CB 1.288 42.876 42.059 -0.784 0.000 1.120 100 L HN 0.508 nan 8.230 nan 0.000 0.474 101 V N 4.079 123.861 119.914 -0.221 0.000 2.490 101 V HA 0.578 4.698 4.120 0.000 0.000 0.238 101 V C 0.601 176.610 176.094 -0.141 0.000 1.056 101 V CA 0.771 62.980 62.300 -0.151 0.000 1.075 101 V CB -0.274 31.476 31.823 -0.122 0.000 0.746 101 V HN 0.971 nan 8.190 nan 0.000 0.479 102 A N -1.722 120.993 122.820 -0.175 0.000 2.594 102 A HA 0.586 4.906 4.320 0.000 0.000 0.296 102 A C -2.210 175.291 177.584 -0.138 0.000 1.056 102 A CA -0.622 51.357 52.037 -0.096 0.000 0.693 102 A CB 0.479 19.464 19.000 -0.024 0.000 1.278 102 A HN 0.215 nan 8.150 nan 0.000 0.408 103 W N 1.239 122.530 121.300 -0.015 0.000 2.376 103 W HA 0.638 5.298 4.660 0.000 0.000 0.322 103 W C 0.372 176.896 176.519 0.008 0.000 1.160 103 W CA 0.271 57.622 57.345 0.010 0.000 1.218 103 W CB 2.003 31.479 29.460 0.027 0.000 1.205 103 W HN 0.654 nan 8.180 nan 0.000 0.559 104 S N 1.584 117.443 115.700 0.264 0.000 2.549 104 S HA 0.287 4.758 4.470 0.000 0.000 0.280 104 S C -1.468 173.221 174.600 0.148 0.000 1.109 104 S CA -1.001 57.294 58.200 0.157 0.000 0.905 104 S CB 1.689 64.944 63.200 0.092 0.000 1.081 104 S HN 0.271 nan 8.310 nan 0.000 0.477 105 D N 2.377 122.838 120.400 0.102 0.000 2.274 105 D HA 0.526 5.166 4.640 0.000 0.000 0.239 105 D C -0.464 175.873 176.300 0.062 0.000 1.104 105 D CA -0.089 53.958 54.000 0.079 0.000 0.840 105 D CB 1.003 41.836 40.800 0.055 0.000 1.100 105 D HN 0.301 nan 8.370 nan 0.000 0.477 106 L N 0.828 122.088 121.223 0.061 0.000 2.279 106 L HA 0.572 4.912 4.340 0.000 0.000 0.262 106 L C 0.633 177.526 176.870 0.040 0.000 1.019 106 L CA -0.952 53.916 54.840 0.046 0.000 0.823 106 L CB 2.057 44.143 42.059 0.046 0.000 1.358 106 L HN 0.276 nan 8.230 nan 0.000 0.432 107 T N -1.647 112.926 114.554 0.031 0.000 2.856 107 T HA 0.729 5.079 4.350 0.000 0.000 0.283 107 T C -0.324 174.391 174.700 0.025 0.000 1.008 107 T CA -0.765 61.350 62.100 0.026 0.000 0.997 107 T CB 1.793 70.673 68.868 0.020 0.000 0.992 107 T HN 0.697 nan 8.240 nan 0.000 0.454 108 A N 3.456 126.290 122.820 0.024 0.000 2.404 108 A HA 0.493 4.814 4.320 0.000 0.000 0.273 108 A C 0.568 178.163 177.584 0.019 0.000 1.144 108 A CA -0.671 51.380 52.037 0.022 0.000 0.806 108 A CB -0.584 18.430 19.000 0.022 0.000 1.080 108 A HN 0.995 nan 8.150 nan 0.000 0.509 109 D N 2.656 123.067 120.400 0.018 0.000 2.384 109 D HA 0.359 4.999 4.640 0.000 0.000 0.244 109 D C 1.297 177.607 176.300 0.016 0.000 1.251 109 D CA 0.299 54.309 54.000 0.016 0.000 0.961 109 D CB 0.212 41.021 40.800 0.015 0.000 1.116 109 D HN 0.528 nan 8.370 nan 0.000 0.484 110 E N -0.263 119.945 120.200 0.014 0.000 2.097 110 E HA -0.161 4.189 4.350 0.000 0.000 0.196 110 E C 2.092 178.702 176.600 0.016 0.000 1.000 110 E CA 2.267 58.676 56.400 0.014 0.000 0.804 110 E CB -1.082 28.625 29.700 0.012 0.000 0.740 110 E HN 0.380 nan 8.360 nan 0.000 0.454 111 V N -0.004 119.920 119.914 0.017 0.000 2.270 111 V HA -0.162 3.958 4.120 0.000 0.000 0.245 111 V C 2.621 178.728 176.094 0.022 0.000 1.043 111 V CA 1.700 64.012 62.300 0.020 0.000 1.014 111 V CB -0.395 31.440 31.823 0.019 0.000 0.645 111 V HN 0.550 nan 8.190 nan 0.000 0.447 112 L N 0.770 122.006 121.223 0.021 0.000 2.083 112 L HA -0.050 4.290 4.340 0.000 0.000 0.209 112 L C 2.420 179.303 176.870 0.022 0.000 1.083 112 L CA 2.209 57.062 54.840 0.022 0.000 0.752 112 L CB -0.972 41.100 42.059 0.022 0.000 0.899 112 L HN 0.234 nan 8.230 nan 0.000 0.433 113 A N -0.544 122.288 122.820 0.020 0.000 1.883 113 A HA -0.106 4.214 4.320 0.000 0.000 0.217 113 A C 2.350 179.947 177.584 0.022 0.000 1.186 113 A CA 1.691 53.739 52.037 0.019 0.000 0.624 113 A CB -1.568 17.442 19.000 0.016 0.000 0.822 113 A HN 0.511 nan 8.150 nan 0.000 0.444 114 G N -0.563 108.251 108.800 0.025 0.000 2.433 114 G HA2 -0.113 3.847 3.960 0.000 0.000 0.216 114 G HA3 -0.113 3.847 3.960 0.000 0.000 0.216 114 G C 1.539 176.466 174.900 0.044 0.000 1.186 114 G CA 1.256 46.375 45.100 0.031 0.000 0.779 114 G HN 0.315 nan 8.290 nan 0.000 0.543 115 V N 1.000 120.939 119.914 0.042 0.000 2.252 115 V HA -0.185 3.935 4.120 0.000 0.000 0.249 115 V C 2.868 178.989 176.094 0.045 0.000 1.056 115 V CA 1.829 64.159 62.300 0.050 0.000 1.022 115 V CB -0.448 31.395 31.823 0.032 0.000 0.641 115 V HN 0.340 nan 8.190 nan 0.000 0.445 116 L N -0.189 121.048 121.223 0.024 0.000 2.418 116 L HA 0.244 4.584 4.340 0.000 0.000 0.218 116 L C 1.623 178.508 176.870 0.025 0.000 1.125 116 L CA 0.867 55.713 54.840 0.009 0.000 0.835 116 L CB -0.483 41.580 42.059 0.007 0.000 0.953 116 L HN 0.605 nan 8.230 nan 0.000 0.454 117 G N 1.008 109.829 108.800 0.035 0.000 2.212 117 G HA2 -0.203 3.757 3.960 0.000 0.000 0.255 117 G HA3 -0.203 3.757 3.960 0.000 0.000 0.255 117 G C 0.029 174.938 174.900 0.014 0.000 1.062 117 G CA 0.235 45.354 45.100 0.032 0.000 0.815 117 G HN 0.269 nan 8.290 nan 0.000 0.497 118 V N -4.087 115.834 119.914 0.011 0.000 3.181 118 V HA 0.872 4.992 4.120 0.000 0.000 0.314 118 V C 0.127 176.224 176.094 0.006 0.000 1.173 118 V CA -1.439 60.863 62.300 0.003 0.000 1.052 118 V CB 1.753 33.577 31.823 0.001 0.000 1.123 118 V HN 0.038 nan 8.190 nan 0.000 0.454 119 D N 1.070 121.471 120.400 0.003 0.000 2.382 119 D HA 0.291 4.931 4.640 0.000 0.000 0.245 119 D C 0.054 176.358 176.300 0.007 0.000 1.120 119 D CA 0.084 54.087 54.000 0.004 0.000 0.890 119 D CB 1.617 42.417 40.800 0.001 0.000 1.201 119 D HN 0.513 nan 8.370 nan 0.000 0.433 120 V N 2.153 122.072 119.914 0.008 0.000 2.475 120 V HA 0.295 4.415 4.120 0.000 0.000 0.292 120 V C 1.583 177.682 176.094 0.009 0.000 1.003 120 V CA 1.354 63.659 62.300 0.010 0.000 1.120 120 V CB 0.262 32.090 31.823 0.009 0.000 0.937 120 V HN 0.955 nan 8.190 nan 0.000 0.476 121 G N 3.695 112.501 108.800 0.011 0.000 2.179 121 G HA2 -0.077 3.883 3.960 0.000 0.000 0.220 121 G HA3 -0.077 3.883 3.960 0.000 0.000 0.220 121 G C 0.431 175.338 174.900 0.012 0.000 0.990 121 G CA 0.082 45.189 45.100 0.011 0.000 0.646 121 G HN 1.479 nan 8.290 nan 0.000 0.517 122 A N 0.994 123.821 122.820 0.011 0.000 2.483 122 A HA 0.605 4.925 4.320 0.000 0.000 0.238 122 A C -1.547 176.048 177.584 0.018 0.000 1.070 122 A CA -0.249 51.794 52.037 0.011 0.000 0.770 122 A CB 0.017 19.021 19.000 0.008 0.000 1.008 122 A HN 0.202 nan 8.150 nan 0.000 0.497 123 P HA 0.304 nan 4.420 nan 0.000 0.271 123 P C -0.887 176.439 177.300 0.042 0.000 1.216 123 P CA 0.035 63.153 63.100 0.029 0.000 0.771 123 P CB 0.768 32.483 31.700 0.025 0.000 0.864 124 V N 4.670 124.616 119.914 0.054 0.000 2.588 124 V HA 0.308 4.428 4.120 0.000 0.000 0.304 124 V C -0.292 175.858 176.094 0.094 0.000 1.042 124 V CA -0.743 61.600 62.300 0.072 0.000 0.877 124 V CB 1.932 33.791 31.823 0.059 0.000 0.996 124 V HN 0.343 nan 8.190 nan 0.000 0.425 125 L N 4.867 126.167 121.223 0.128 0.000 2.272 125 L HA 0.544 4.884 4.340 0.000 0.000 0.289 125 L C -0.184 176.797 176.870 0.185 0.000 1.032 125 L CA 0.356 55.301 54.840 0.175 0.000 0.810 125 L CB 1.368 43.552 42.059 0.208 0.000 1.205 125 L HN 0.806 nan 8.230 nan 0.000 0.422 126 Q N 4.213 124.125 119.800 0.187 0.000 2.307 126 Q HA 0.511 4.851 4.340 0.000 0.000 0.262 126 Q C -1.684 174.373 176.000 0.095 0.000 0.961 126 Q CA -0.840 55.030 55.803 0.111 0.000 0.882 126 Q CB 1.724 30.502 28.738 0.067 0.000 1.264 126 Q HN 0.684 nan 8.270 nan 0.000 0.446 127 L N 3.721 124.911 121.223 -0.055 0.000 2.298 127 L HA 0.482 4.822 4.340 0.000 0.000 0.284 127 L C -1.223 175.484 176.870 -0.273 0.000 1.013 127 L CA 0.004 54.631 54.840 -0.355 0.000 0.824 127 L CB 1.700 43.453 42.059 -0.510 0.000 1.221 127 L HN 0.742 nan 8.230 nan 0.000 0.418 128 E N 5.264 125.290 120.200 -0.291 0.000 2.158 128 E HA 0.598 4.949 4.350 0.000 0.000 0.271 128 E C -1.142 175.324 176.600 -0.224 0.000 0.911 128 E CA -0.658 55.623 56.400 -0.200 0.000 0.767 128 E CB 0.991 30.611 29.700 -0.133 0.000 1.120 128 E HN 0.660 nan 8.360 nan 0.000 0.405 129 R N 2.218 122.613 120.500 -0.176 0.000 2.795 129 R HA 0.462 4.802 4.340 0.000 0.000 0.275 129 R C -1.157 175.072 176.300 -0.118 0.000 0.981 129 R CA -0.998 55.010 56.100 -0.154 0.000 0.917 129 R CB 2.195 32.414 30.300 -0.135 0.000 1.202 129 R HN 0.262 nan 8.270 nan 0.000 0.469 130 V N 3.772 123.628 119.914 -0.096 0.000 2.509 130 V HA 0.316 4.436 4.120 0.000 0.000 0.284 130 V C -0.065 175.995 176.094 -0.057 0.000 1.047 130 V CA -0.447 61.807 62.300 -0.076 0.000 0.952 130 V CB 1.231 33.020 31.823 -0.057 0.000 0.988 130 V HN 0.452 nan 8.190 nan 0.000 0.469 131 L N 5.271 126.462 121.223 -0.054 0.000 2.307 131 L HA 0.631 4.971 4.340 0.000 0.000 0.284 131 L C 0.350 177.231 176.870 0.018 0.000 1.023 131 L CA -0.308 54.525 54.840 -0.013 0.000 0.810 131 L CB 1.812 43.872 42.059 0.001 0.000 1.231 131 L HN 0.769 nan 8.230 nan 0.000 0.423 132 T N -0.953 113.615 114.554 0.024 0.000 2.912 132 T HA 0.727 5.077 4.350 0.000 0.000 0.288 132 T C -0.255 174.466 174.700 0.034 0.000 1.030 132 T CA -0.603 61.513 62.100 0.027 0.000 1.020 132 T CB 2.102 70.977 68.868 0.012 0.000 1.056 132 T HN 0.480 nan 8.240 nan 0.000 0.480 133 T N 2.197 116.768 114.554 0.029 0.000 3.032 133 T HA 0.442 4.792 4.350 0.000 0.000 0.312 133 T C -0.552 174.151 174.700 0.006 0.000 1.078 133 T CA -0.359 61.752 62.100 0.018 0.000 1.028 133 T CB 1.210 70.087 68.868 0.016 0.000 1.091 133 T HN 1.003 nan 8.240 nan 0.000 0.457 134 D N 1.987 122.387 120.400 0.001 0.000 2.907 134 D HA -0.188 4.452 4.640 0.000 0.000 0.226 134 D C 1.093 177.392 176.300 -0.001 0.000 1.141 134 D CA 1.571 55.568 54.000 -0.004 0.000 0.779 134 D CB -1.067 39.727 40.800 -0.010 0.000 1.095 134 D HN 1.369 nan 8.370 nan 0.000 0.430 135 G N -0.960 107.841 108.800 0.001 0.000 2.212 135 G HA2 -0.260 3.700 3.960 0.000 0.000 0.267 135 G HA3 -0.260 3.700 3.960 0.000 0.000 0.267 135 G C 0.487 175.388 174.900 0.003 0.000 1.002 135 G CA 1.521 46.622 45.100 0.002 0.000 0.729 135 G HN 1.374 nan 8.290 nan 0.000 0.517 136 V N -4.077 115.840 119.914 0.006 0.000 2.960 136 V HA 0.848 4.968 4.120 0.000 0.000 0.315 136 V C 0.419 176.523 176.094 0.015 0.000 1.087 136 V CA -1.954 60.350 62.300 0.008 0.000 0.982 136 V CB 1.560 33.387 31.823 0.007 0.000 1.039 136 V HN 0.295 nan 8.190 nan 0.000 0.437 137 R N 1.387 121.896 120.500 0.014 0.000 2.389 137 R HA 0.485 4.825 4.340 0.000 0.000 0.295 137 R C 0.632 176.956 176.300 0.039 0.000 1.075 137 R CA 0.352 56.463 56.100 0.017 0.000 1.005 137 R CB 1.424 31.726 30.300 0.004 0.000 0.987 137 R HN 0.936 nan 8.270 nan 0.000 0.452 138 V N -0.948 119.004 119.914 0.063 0.000 3.480 138 V HA 0.452 4.572 4.120 0.000 0.000 0.263 138 V C 0.538 176.732 176.094 0.166 0.000 1.442 138 V CA 0.443 62.826 62.300 0.138 0.000 1.053 138 V CB 0.941 32.875 31.823 0.185 0.000 0.846 138 V HN 0.760 nan 8.190 nan 0.000 0.440 139 G N 0.320 109.118 108.800 -0.003 0.000 2.677 139 G HA2 0.619 4.579 3.960 0.000 0.000 0.291 139 G HA3 0.619 4.579 3.960 0.000 0.000 0.291 139 G C -2.435 172.328 174.900 -0.228 0.000 1.435 139 G CA -0.615 44.321 45.100 -0.273 0.000 0.826 139 G HN 0.372 nan 8.290 nan 0.000 0.491 140 L N 0.351 121.417 121.223 -0.261 0.000 2.372 140 L HA 0.719 5.059 4.340 0.000 0.000 0.274 140 L C -0.385 176.368 176.870 -0.194 0.000 0.988 140 L CA -0.663 54.073 54.840 -0.173 0.000 0.833 140 L CB 1.754 43.746 42.059 -0.110 0.000 1.236 140 L HN 0.623 nan 8.230 nan 0.000 0.410 141 E N 2.980 123.080 120.200 -0.167 0.000 2.145 141 E HA 0.521 4.871 4.350 0.000 0.000 0.270 141 E C -1.296 175.237 176.600 -0.111 0.000 0.906 141 E CA -0.462 55.852 56.400 -0.142 0.000 0.761 141 E CB 1.221 30.837 29.700 -0.139 0.000 1.116 141 E HN 0.663 nan 8.360 nan 0.000 0.408 142 T N 3.578 118.083 114.554 -0.082 0.000 2.842 142 T HA 0.293 4.643 4.350 0.000 0.000 0.308 142 T C -0.679 173.996 174.700 -0.042 0.000 1.041 142 T CA -0.566 61.494 62.100 -0.066 0.000 0.964 142 T CB 1.352 70.192 68.868 -0.047 0.000 0.972 142 T HN 0.280 nan 8.240 nan 0.000 0.460 143 T N 4.415 118.941 114.554 -0.048 0.000 2.771 143 T HA 0.408 4.759 4.350 0.000 0.000 0.281 143 T C -0.058 174.644 174.700 0.003 0.000 0.982 143 T CA -0.829 61.259 62.100 -0.019 0.000 0.978 143 T CB 0.989 69.838 68.868 -0.032 0.000 0.930 143 T HN 0.338 nan 8.240 nan 0.000 0.447 144 K N 3.392 123.806 120.400 0.023 0.000 2.265 144 K HA 0.585 4.905 4.320 0.000 0.000 0.267 144 K C -0.865 175.770 176.600 0.060 0.000 0.994 144 K CA -0.554 55.758 56.287 0.042 0.000 0.860 144 K CB 1.349 33.870 32.500 0.035 0.000 1.099 144 K HN 0.426 nan 8.250 nan 0.000 0.448 145 L N 4.452 125.731 121.223 0.093 0.000 2.346 145 L HA 0.467 4.807 4.340 0.000 0.000 0.274 145 L C -2.268 174.713 176.870 0.185 0.000 1.007 145 L CA -2.583 52.352 54.840 0.159 0.000 0.818 145 L CB 1.802 43.949 42.059 0.146 0.000 1.284 145 L HN 0.412 nan 8.230 nan 0.000 0.424 146 P HA 0.050 nan 4.420 nan 0.000 0.269 146 P C 0.356 177.729 177.300 0.121 0.000 1.252 146 P CA -0.103 63.055 63.100 0.097 0.000 0.780 146 P CB 1.288 32.999 31.700 0.019 0.000 0.829 147 A N 4.397 127.283 122.820 0.109 0.000 1.917 147 A HA -0.269 4.051 4.320 0.000 0.000 0.219 147 A C 2.164 179.776 177.584 0.048 0.000 1.182 147 A CA 1.711 53.818 52.037 0.117 0.000 0.633 147 A CB -1.152 17.893 19.000 0.075 0.000 0.819 147 A HN 0.512 nan 8.150 nan 0.000 0.448 148 Q N -0.929 118.861 119.800 -0.016 0.000 2.226 148 Q HA -0.116 4.225 4.340 0.000 0.000 0.204 148 Q C 2.156 178.062 176.000 -0.158 0.000 0.975 148 Q CA 1.237 57.002 55.803 -0.064 0.000 0.866 148 Q CB -0.124 28.579 28.738 -0.057 0.000 0.915 148 Q HN 0.608 nan 8.270 nan 0.000 0.440 149 R N -0.593 119.720 120.500 -0.311 0.000 2.235 149 R HA -0.069 4.271 4.340 0.000 0.000 0.213 149 R C -0.012 175.823 176.300 -0.776 0.000 1.059 149 R CA 0.718 56.434 56.100 -0.640 0.000 0.997 149 R CB 0.349 30.045 30.300 -1.008 0.000 0.884 149 R HN 0.262 nan 8.270 nan 0.000 0.462 150 Y N 0.034 120.323 120.300 -0.017 0.000 2.495 150 Y HA 0.320 4.870 4.550 0.000 0.000 0.362 150 Y C -2.336 173.554 175.900 -0.016 0.000 0.956 150 Y CA -3.523 54.567 58.100 -0.016 0.000 1.127 150 Y CB 0.289 38.743 38.460 -0.010 0.000 1.173 150 Y HN -0.137 nan 8.280 nan 0.000 0.639 151 P HA 0.055 nan 4.420 nan 0.000 0.260 151 P C 1.095 178.422 177.300 0.045 0.000 1.172 151 P CA 1.712 64.833 63.100 0.036 0.000 0.760 151 P CB 0.591 32.298 31.700 0.011 0.000 0.773 152 G N 2.314 111.124 108.800 0.017 0.000 2.189 152 G HA2 -0.344 3.616 3.960 0.000 0.000 0.267 152 G HA3 -0.344 3.616 3.960 0.000 0.000 0.267 152 G C 0.713 175.612 174.900 -0.003 0.000 0.975 152 G CA 0.335 45.435 45.100 -0.001 0.000 0.644 152 G HN 0.553 nan 8.290 nan 0.000 0.537 153 L N 0.605 121.836 121.223 0.014 0.000 1.994 153 L HA 0.132 4.472 4.340 0.000 0.000 0.208 153 L C 2.723 179.518 176.870 -0.125 0.000 1.071 153 L CA 2.869 57.723 54.840 0.024 0.000 0.745 153 L CB -0.416 41.671 42.059 0.047 0.000 0.892 153 L HN 0.292 nan 8.230 nan 0.000 0.431 154 R N -0.410 119.855 120.500 -0.391 0.000 2.127 154 R HA -0.177 4.163 4.340 0.000 0.000 0.238 154 R C 1.987 177.931 176.300 -0.594 0.000 1.134 154 R CA 1.592 57.123 56.100 -0.948 0.000 0.975 154 R CB -0.081 29.785 30.300 -0.724 0.000 0.865 154 R HN 0.470 nan 8.270 nan 0.000 0.447 155 E N -1.565 118.474 120.200 -0.269 0.000 2.170 155 E HA -0.056 4.294 4.350 0.000 0.000 0.191 155 E C 1.688 178.249 176.600 -0.065 0.000 0.981 155 E CA 1.665 57.975 56.400 -0.148 0.000 0.830 155 E CB 0.198 29.846 29.700 -0.087 0.000 0.775 155 E HN 0.494 nan 8.360 nan 0.000 0.470 156 T N -2.933 111.617 114.554 -0.007 0.000 2.964 156 T HA 0.162 4.512 4.350 0.000 0.000 0.250 156 T C 0.503 175.286 174.700 0.139 0.000 0.982 156 T CA -0.549 61.585 62.100 0.055 0.000 0.959 156 T CB -0.495 68.410 68.868 0.061 0.000 1.141 156 T HN 0.070 nan 8.240 nan 0.000 0.494 157 F N 3.928 123.909 119.950 0.051 0.000 2.578 157 F HA 0.288 4.815 4.527 0.000 0.000 0.381 157 F C 0.281 176.182 175.800 0.170 0.000 1.069 157 F CA -0.748 57.337 58.000 0.141 0.000 1.231 157 F CB 0.432 39.587 39.000 0.258 0.000 1.086 157 F HN 0.028 nan 8.300 nan 0.000 0.564 158 D N 6.606 126.652 120.400 -0.590 0.000 2.383 158 D HA -0.062 4.578 4.640 0.000 0.000 0.245 158 D C 1.489 177.046 176.300 -1.238 0.000 1.263 158 D CA -0.002 53.568 54.000 -0.716 0.000 0.936 158 D CB 0.078 40.602 40.800 -0.459 0.000 1.053 158 D HN 0.652 nan 8.370 nan 0.000 0.507 159 H N 2.210 120.916 119.070 -0.607 0.000 2.541 159 H HA -0.073 4.483 4.556 0.000 0.000 0.289 159 H C 0.342 175.484 175.328 -0.311 0.000 1.054 159 H CA 0.707 56.492 56.048 -0.438 0.000 1.250 159 H CB 0.157 29.831 29.762 -0.145 0.000 1.369 159 H HN 0.526 nan 8.280 nan 0.000 0.578 160 E N 0.842 120.735 120.200 -0.511 0.000 2.478 160 E HA 0.248 4.598 4.350 0.000 0.000 0.194 160 E C 0.976 177.471 176.600 -0.175 0.000 1.045 160 E CA 0.091 56.361 56.400 -0.217 0.000 0.868 160 E CB 0.460 30.032 29.700 -0.214 0.000 0.885 160 E HN 0.514 nan 8.360 nan 0.000 0.505 161 A N 1.181 123.837 122.820 -0.273 0.000 2.274 161 A HA 0.329 4.650 4.320 0.000 0.000 0.297 161 A C 0.170 177.844 177.584 0.150 0.000 1.191 161 A CA -0.464 51.531 52.037 -0.071 0.000 0.889 161 A CB 0.912 19.878 19.000 -0.057 0.000 1.294 161 A HN 0.059 nan 8.150 nan 0.000 0.506 162 S N -0.630 115.189 115.700 0.198 0.000 2.448 162 S HA 0.206 4.676 4.470 0.000 0.000 0.279 162 S C 0.962 175.746 174.600 0.306 0.000 1.195 162 S CA -0.536 57.776 58.200 0.186 0.000 1.051 162 S CB -0.094 63.166 63.200 0.101 0.000 0.948 162 S HN 0.840 nan 8.310 nan 0.000 0.493 163 L N 7.605 128.969 121.223 0.236 0.000 2.046 163 L HA 0.024 4.364 4.340 0.000 0.000 0.208 163 L C 1.554 178.475 176.870 0.085 0.000 1.077 163 L CA 1.987 56.811 54.840 -0.028 0.000 0.747 163 L CB -1.068 40.945 42.059 -0.077 0.000 0.896 163 L HN 0.805 nan 8.230 nan 0.000 0.432 164 Y N 0.298 120.557 120.300 -0.068 0.000 2.097 164 Y HA -0.228 4.322 4.550 0.000 0.000 0.282 164 Y C 2.694 178.588 175.900 -0.010 0.000 1.152 164 Y CA 1.033 59.053 58.100 -0.134 0.000 1.136 164 Y CB -1.480 36.729 38.460 -0.418 0.000 0.975 164 Y HN 0.325 nan 8.280 nan 0.000 0.498 165 A N -0.071 122.840 122.820 0.152 0.000 1.908 165 A HA -0.284 4.036 4.320 0.000 0.000 0.218 165 A C 2.223 179.882 177.584 0.125 0.000 1.181 165 A CA 2.107 54.217 52.037 0.122 0.000 0.627 165 A CB -0.780 18.284 19.000 0.106 0.000 0.818 165 A HN 0.437 nan 8.150 nan 0.000 0.445 166 E N 0.247 120.514 120.200 0.112 0.000 2.085 166 E HA -0.167 4.183 4.350 0.000 0.000 0.194 166 E C 1.683 178.313 176.600 0.050 0.000 0.994 166 E CA 1.660 58.098 56.400 0.064 0.000 0.801 166 E CB -0.413 29.233 29.700 -0.089 0.000 0.743 166 E HN 0.650 nan 8.360 nan 0.000 0.453 167 I N 0.134 120.739 120.570 0.059 0.000 2.179 167 I HA -0.266 3.904 4.170 0.000 0.000 0.242 167 I C 2.635 178.840 176.117 0.148 0.000 1.088 167 I CA 1.281 62.649 61.300 0.112 0.000 1.357 167 I CB -0.297 37.790 38.000 0.146 0.000 1.051 167 I HN 0.086 nan 8.210 nan 0.000 0.409 168 R N 0.646 121.265 120.500 0.200 0.000 2.091 168 R HA -0.187 4.154 4.340 0.000 0.000 0.238 168 R C 2.539 178.898 176.300 0.097 0.000 1.136 168 R CA 1.911 58.103 56.100 0.153 0.000 0.959 168 R CB -0.641 29.754 30.300 0.159 0.000 0.856 168 R HN 0.477 nan 8.270 nan 0.000 0.437 169 S N 0.811 116.567 115.700 0.094 0.000 2.420 169 S HA -0.173 4.297 4.470 0.000 0.000 0.237 169 S C 1.715 176.357 174.600 0.069 0.000 1.023 169 S CA 1.124 59.370 58.200 0.076 0.000 0.991 169 S CB -0.172 63.078 63.200 0.082 0.000 0.792 169 S HN 0.288 nan 8.310 nan 0.000 0.488 170 R N 0.667 121.214 120.500 0.079 0.000 2.335 170 R HA 0.287 4.627 4.340 0.000 0.000 0.223 170 R C 1.293 177.619 176.300 0.043 0.000 0.940 170 R CA 0.427 56.570 56.100 0.072 0.000 1.086 170 R CB -0.252 30.118 30.300 0.117 0.000 1.073 170 R HN 0.612 nan 8.270 nan 0.000 0.504 171 G N 1.131 109.954 108.800 0.038 0.000 2.149 171 G HA2 -0.259 3.701 3.960 0.000 0.000 0.235 171 G HA3 -0.259 3.701 3.960 0.000 0.000 0.235 171 G C -0.061 174.840 174.900 0.001 0.000 1.018 171 G CA -0.351 44.760 45.100 0.017 0.000 0.728 171 G HN 0.245 nan 8.290 nan 0.000 0.508 172 I N 0.994 121.568 120.570 0.005 0.000 2.406 172 I HA 0.655 4.826 4.170 0.000 0.000 0.290 172 I C 0.478 176.567 176.117 -0.047 0.000 0.999 172 I CA -0.573 60.697 61.300 -0.050 0.000 1.124 172 I CB 1.942 39.893 38.000 -0.081 0.000 1.289 172 I HN 0.304 nan 8.210 nan 0.000 0.441 173 A N 6.558 129.337 122.820 -0.068 0.000 2.288 173 A HA 0.610 4.930 4.320 0.000 0.000 0.320 173 A C -0.745 176.791 177.584 -0.081 0.000 1.217 173 A CA -0.379 51.654 52.037 -0.007 0.000 0.840 173 A CB 0.136 19.145 19.000 0.014 0.000 1.179 173 A HN 0.568 nan 8.150 nan 0.000 0.504 174 F N 2.788 122.679 119.950 -0.099 0.000 2.512 174 F HA 0.149 4.676 4.527 0.000 0.000 0.350 174 F C 1.475 177.237 175.800 -0.064 0.000 1.212 174 F CA 0.582 58.504 58.000 -0.131 0.000 1.099 174 F CB 0.654 39.501 39.000 -0.254 0.000 1.238 174 F HN 0.684 nan 8.300 nan 0.000 0.600 175 T N 1.634 116.224 114.554 0.060 0.000 3.021 175 T HA 0.081 4.431 4.350 0.000 0.000 0.245 175 T C 0.653 175.401 174.700 0.080 0.000 1.028 175 T CA 0.205 62.341 62.100 0.059 0.000 1.139 175 T CB 0.186 69.071 68.868 0.029 0.000 0.884 175 T HN 0.377 nan 8.240 nan 0.000 0.457 176 R N 1.736 122.308 120.500 0.121 0.000 2.651 176 R HA 0.487 4.828 4.340 0.000 0.000 0.278 176 R C -1.691 174.741 176.300 0.220 0.000 1.010 176 R CA -0.476 55.712 56.100 0.148 0.000 0.896 176 R CB 1.742 32.111 30.300 0.114 0.000 1.211 176 R HN 0.245 nan 8.270 nan 0.000 0.456 177 T N -0.110 114.549 114.554 0.175 0.000 2.848 177 T HA 0.528 4.878 4.350 0.000 0.000 0.285 177 T C -0.805 173.988 174.700 0.156 0.000 0.995 177 T CA -0.716 61.484 62.100 0.166 0.000 0.970 177 T CB 1.765 70.707 68.868 0.125 0.000 0.976 177 T HN 0.185 nan 8.240 nan 0.000 0.441 178 V N 3.060 123.077 119.914 0.172 0.000 2.409 178 V HA 0.486 4.607 4.120 0.000 0.000 0.291 178 V C -0.837 175.314 176.094 0.096 0.000 1.020 178 V CA -0.675 61.707 62.300 0.137 0.000 0.848 178 V CB 1.499 33.430 31.823 0.179 0.000 0.990 178 V HN 0.935 nan 8.190 nan 0.000 0.430 179 D N 2.628 123.070 120.400 0.070 0.000 2.375 179 D HA 0.519 5.159 4.640 0.000 0.000 0.247 179 D C 0.055 176.376 176.300 0.035 0.000 1.061 179 D CA -0.082 53.948 54.000 0.050 0.000 0.834 179 D CB 2.334 43.155 40.800 0.035 0.000 1.247 179 D HN 0.671 nan 8.370 nan 0.000 0.489 180 T N -0.591 113.983 114.554 0.033 0.000 2.824 180 T HA 0.717 5.067 4.350 0.000 0.000 0.280 180 T C 0.147 174.858 174.700 0.017 0.000 0.995 180 T CA -0.750 61.366 62.100 0.027 0.000 1.009 180 T CB 0.730 69.618 68.868 0.034 0.000 0.955 180 T HN 0.199 nan 8.240 nan 0.000 0.452 181 I N 3.169 123.747 120.570 0.012 0.000 2.355 181 I HA 0.416 4.586 4.170 0.000 0.000 0.288 181 I C -0.190 175.960 176.117 0.055 0.000 0.999 181 I CA -0.608 60.703 61.300 0.018 0.000 1.163 181 I CB 1.229 39.217 38.000 -0.020 0.000 1.316 181 I HN 0.655 nan 8.210 nan 0.000 0.454 182 D N 3.236 123.683 120.400 0.078 0.000 2.467 182 D HA 0.422 5.062 4.640 0.000 0.000 0.245 182 D C -0.605 175.751 176.300 0.092 0.000 1.038 182 D CA -0.358 53.685 54.000 0.071 0.000 1.038 182 D CB 2.630 43.461 40.800 0.051 0.000 1.278 182 D HN 0.280 nan 8.370 nan 0.000 0.564 183 T N -0.617 113.962 114.554 0.042 0.000 2.848 183 T HA 0.687 5.037 4.350 0.000 0.000 0.285 183 T C -1.436 173.258 174.700 -0.009 0.000 0.995 183 T CA -0.306 61.791 62.100 -0.005 0.000 0.970 183 T CB 1.027 69.859 68.868 -0.059 0.000 0.976 183 T HN 0.481 nan 8.240 nan 0.000 0.441 184 A N 4.076 126.886 122.820 -0.016 0.000 2.609 184 A HA 0.763 5.083 4.320 0.000 0.000 0.291 184 A C -1.520 176.053 177.584 -0.018 0.000 1.096 184 A CA -0.798 51.233 52.037 -0.010 0.000 0.684 184 A CB 1.076 20.081 19.000 0.007 0.000 1.282 184 A HN 0.815 nan 8.150 nan 0.000 0.412 185 L N 2.161 123.376 121.223 -0.015 0.000 2.350 185 L HA 0.431 4.771 4.340 0.000 0.000 0.275 185 L C -1.759 175.107 176.870 -0.008 0.000 1.099 185 L CA -1.685 53.146 54.840 -0.015 0.000 0.808 185 L CB 0.990 43.041 42.059 -0.014 0.000 1.149 185 L HN 0.567 nan 8.230 nan 0.000 0.442 186 P HA 0.091 nan 4.420 nan 0.000 0.274 186 P C -1.252 176.044 177.300 -0.006 0.000 1.231 186 P CA -0.518 62.579 63.100 -0.005 0.000 0.790 186 P CB 0.715 32.412 31.700 -0.005 0.000 0.951 187 D N 0.312 120.708 120.400 -0.006 0.000 2.411 187 D HA 0.187 4.827 4.640 0.000 0.000 0.251 187 D C 1.264 177.559 176.300 -0.008 0.000 1.201 187 D CA -0.549 53.447 54.000 -0.007 0.000 0.996 187 D CB -0.047 40.749 40.800 -0.006 0.000 1.101 187 D HN 0.301 nan 8.370 nan 0.000 0.504 188 A N 0.015 122.831 122.820 -0.007 0.000 1.933 188 A HA -0.198 4.122 4.320 0.000 0.000 0.218 188 A C 2.209 179.787 177.584 -0.010 0.000 1.175 188 A CA 1.797 53.829 52.037 -0.008 0.000 0.628 188 A CB -0.722 18.274 19.000 -0.007 0.000 0.814 188 A HN 0.645 nan 8.150 nan 0.000 0.444 189 R N -0.093 120.401 120.500 -0.011 0.000 2.073 189 R HA -0.171 4.170 4.340 0.000 0.000 0.234 189 R C 2.023 178.313 176.300 -0.018 0.000 1.134 189 R CA 1.863 57.954 56.100 -0.014 0.000 0.952 189 R CB -0.312 29.980 30.300 -0.014 0.000 0.850 189 R HN 0.674 nan 8.270 nan 0.000 0.433 190 E N 0.031 120.221 120.200 -0.018 0.000 2.058 190 E HA -0.199 4.151 4.350 0.000 0.000 0.194 190 E C 1.974 178.563 176.600 -0.018 0.000 0.997 190 E CA 1.433 57.820 56.400 -0.022 0.000 0.801 190 E CB -0.177 29.512 29.700 -0.019 0.000 0.746 190 E HN 0.475 nan 8.360 nan 0.000 0.450 191 A N 1.376 124.188 122.820 -0.013 0.000 1.902 191 A HA -0.132 4.188 4.320 0.000 0.000 0.217 191 A C 2.393 179.971 177.584 -0.011 0.000 1.181 191 A CA 1.726 53.757 52.037 -0.010 0.000 0.623 191 A CB -0.715 18.280 19.000 -0.008 0.000 0.818 191 A HN 0.301 nan 8.150 nan 0.000 0.443 192 A N -0.383 122.430 122.820 -0.012 0.000 1.933 192 A HA -0.031 4.289 4.320 0.000 0.000 0.218 192 A C 2.146 179.721 177.584 -0.016 0.000 1.175 192 A CA 1.480 53.510 52.037 -0.012 0.000 0.628 192 A CB -0.562 18.431 19.000 -0.012 0.000 0.814 192 A HN 0.473 nan 8.150 nan 0.000 0.444 193 L N -0.926 120.285 121.223 -0.020 0.000 2.141 193 L HA -0.071 4.269 4.340 0.000 0.000 0.209 193 L C 2.055 178.911 176.870 -0.024 0.000 1.094 193 L CA 0.794 55.618 54.840 -0.026 0.000 0.763 193 L CB -0.236 41.801 42.059 -0.036 0.000 0.908 193 L HN 0.352 nan 8.230 nan 0.000 0.437 194 L N -0.885 120.327 121.223 -0.019 0.000 2.567 194 L HA 0.205 4.545 4.340 0.000 0.000 0.225 194 L C 1.291 178.159 176.870 -0.004 0.000 1.119 194 L CA 0.384 55.217 54.840 -0.011 0.000 0.871 194 L CB -0.215 41.840 42.059 -0.007 0.000 1.036 194 L HN 0.425 nan 8.230 nan 0.000 0.459 195 G N 1.055 109.851 108.800 -0.006 0.000 2.221 195 G HA2 -0.232 3.728 3.960 0.000 0.000 0.265 195 G HA3 -0.232 3.728 3.960 0.000 0.000 0.265 195 G C 0.167 175.067 174.900 -0.001 0.000 1.041 195 G CA 0.280 45.378 45.100 -0.004 0.000 0.807 195 G HN 0.497 nan 8.290 nan 0.000 0.502 196 A N -0.496 122.323 122.820 -0.002 0.000 2.340 196 A HA 0.670 4.990 4.320 0.000 0.000 0.331 196 A C 0.116 177.698 177.584 -0.004 0.000 1.140 196 A CA -0.241 51.795 52.037 -0.001 0.000 0.801 196 A CB 1.027 20.029 19.000 0.002 0.000 1.234 196 A HN 0.313 nan 8.150 nan 0.000 0.469 197 D N 1.944 122.341 120.400 -0.005 0.000 2.417 197 D HA 0.259 4.899 4.640 0.000 0.000 0.250 197 D C 1.274 177.568 176.300 -0.009 0.000 1.166 197 D CA 0.700 54.695 54.000 -0.008 0.000 0.881 197 D CB 1.382 42.176 40.800 -0.009 0.000 1.164 197 D HN 0.518 nan 8.370 nan 0.000 0.467 198 A N 5.010 127.825 122.820 -0.009 0.000 2.172 198 A HA -0.137 4.183 4.320 0.000 0.000 0.216 198 A C 1.994 179.570 177.584 -0.012 0.000 1.154 198 A CA 0.823 52.854 52.037 -0.010 0.000 0.701 198 A CB -0.070 18.925 19.000 -0.009 0.000 0.789 198 A HN 0.641 nan 8.150 nan 0.000 0.465 199 R N -0.567 119.925 120.500 -0.013 0.000 2.276 199 R HA 0.014 4.354 4.340 0.000 0.000 0.203 199 R C -0.098 176.189 176.300 -0.022 0.000 1.017 199 R CA 0.645 56.735 56.100 -0.016 0.000 1.010 199 R CB -0.149 30.143 30.300 -0.014 0.000 0.900 199 R HN 0.310 nan 8.270 nan 0.000 0.469 200 T N 2.938 117.478 114.554 -0.022 0.000 2.817 200 T HA 0.225 4.575 4.350 0.000 0.000 0.293 200 T C -2.399 172.275 174.700 -0.044 0.000 0.964 200 T CA -1.459 60.622 62.100 -0.031 0.000 1.085 200 T CB 1.615 70.468 68.868 -0.025 0.000 0.921 200 T HN -0.091 nan 8.240 nan 0.000 0.502 201 P HA 0.316 nan 4.420 nan 0.000 0.275 201 P C -0.530 176.695 177.300 -0.124 0.000 1.228 201 P CA -0.268 62.776 63.100 -0.093 0.000 0.786 201 P CB 0.557 32.184 31.700 -0.121 0.000 0.927 202 M N 1.553 121.092 119.600 -0.102 0.000 2.602 202 M HA 0.429 4.909 4.480 0.000 0.000 0.312 202 M C -0.469 175.785 176.300 -0.077 0.000 1.181 202 M CA -0.763 54.501 55.300 -0.060 0.000 0.910 202 M CB 1.386 34.006 32.600 0.034 0.000 1.723 202 M HN 0.148 nan 8.290 nan 0.000 0.459 203 F N 2.155 122.191 119.950 0.143 0.000 2.456 203 F HA 0.314 4.841 4.527 0.000 0.000 0.358 203 F C -0.059 175.819 175.800 0.130 0.000 1.095 203 F CA -0.478 57.611 58.000 0.149 0.000 1.216 203 F CB 0.384 39.532 39.000 0.246 0.000 1.125 203 F HN 0.277 nan 8.300 nan 0.000 0.549 204 L N 5.581 126.956 121.223 0.252 0.000 2.318 204 L HA 0.546 4.886 4.340 0.000 0.000 0.277 204 L C -1.541 175.407 176.870 0.131 0.000 1.008 204 L CA -0.578 54.357 54.840 0.158 0.000 0.846 204 L CB 0.484 42.596 42.059 0.088 0.000 1.220 204 L HN 0.341 nan 8.230 nan 0.000 0.423 205 L N 5.100 126.400 121.223 0.128 0.000 2.309 205 L HA 0.569 4.909 4.340 0.000 0.000 0.282 205 L C -0.146 176.766 176.870 0.069 0.000 1.036 205 L CA -0.194 54.693 54.840 0.078 0.000 0.806 205 L CB 1.370 43.485 42.059 0.093 0.000 1.220 205 L HN 0.596 nan 8.230 nan 0.000 0.429 206 N N 2.830 121.563 118.700 0.054 0.000 2.346 206 N HA 0.455 5.196 4.740 0.000 0.000 0.289 206 N C -1.017 174.525 175.510 0.054 0.000 1.027 206 N CA -0.562 52.518 53.050 0.050 0.000 0.864 206 N CB 2.824 41.335 38.487 0.041 0.000 1.370 206 N HN 0.485 nan 8.380 nan 0.000 0.481 207 R N 1.673 122.208 120.500 0.058 0.000 2.599 207 R HA 0.593 4.933 4.340 0.000 0.000 0.295 207 R C -1.492 174.827 176.300 0.032 0.000 0.963 207 R CA -0.577 55.561 56.100 0.064 0.000 0.883 207 R CB 1.269 31.627 30.300 0.098 0.000 1.171 207 R HN 0.197 nan 8.270 nan 0.000 0.450 208 V N 2.860 122.777 119.914 0.006 0.000 2.448 208 V HA 0.427 4.547 4.120 0.000 0.000 0.295 208 V C -0.457 175.502 176.094 -0.225 0.000 1.025 208 V CA -0.692 61.527 62.300 -0.135 0.000 0.859 208 V CB 1.777 33.502 31.823 -0.163 0.000 0.988 208 V HN 0.818 nan 8.190 nan 0.000 0.431 209 S N 3.462 118.976 115.700 -0.310 0.000 2.549 209 S HA 0.823 5.293 4.470 0.000 0.000 0.297 209 S C -1.251 173.017 174.600 -0.553 0.000 1.115 209 S CA -0.482 57.571 58.200 -0.246 0.000 1.059 209 S CB 1.262 64.441 63.200 -0.035 0.000 1.046 209 S HN 0.561 nan 8.310 nan 0.000 0.506 210 Y N 0.955 121.204 120.300 -0.086 0.000 2.462 210 Y HA 0.383 4.934 4.550 0.000 0.000 0.346 210 Y C 0.326 176.130 175.900 -0.160 0.000 0.976 210 Y CA -1.249 56.787 58.100 -0.107 0.000 1.044 210 Y CB 1.175 39.602 38.460 -0.056 0.000 1.230 210 Y HN 0.682 nan 8.280 nan 0.000 0.455 211 D N -0.052 120.333 120.400 -0.025 0.000 2.478 211 D HA 0.005 4.645 4.640 0.000 0.000 0.274 211 D C 1.046 177.331 176.300 -0.025 0.000 1.234 211 D CA -0.451 53.492 54.000 -0.094 0.000 1.069 211 D CB 0.395 41.114 40.800 -0.136 0.000 1.113 211 D HN 0.531 nan 8.370 nan 0.000 0.571 212 Q N -0.483 119.295 119.800 -0.037 0.000 2.364 212 Q HA -0.120 4.220 4.340 0.000 0.000 0.207 212 Q C -0.162 175.829 176.000 -0.015 0.000 0.970 212 Q CA 1.271 57.063 55.803 -0.017 0.000 0.888 212 Q CB -0.387 28.341 28.738 -0.016 0.000 0.951 212 Q HN 0.536 nan 8.270 nan 0.000 0.469 213 D N 0.853 121.242 120.400 -0.018 0.000 2.368 213 D HA 0.060 4.700 4.640 0.000 0.000 0.218 213 D C -0.305 175.991 176.300 -0.007 0.000 1.112 213 D CA 0.204 54.195 54.000 -0.016 0.000 0.834 213 D CB 0.106 40.894 40.800 -0.021 0.000 0.953 213 D HN 0.145 nan 8.370 nan 0.000 0.505 214 D N 0.137 120.544 120.400 0.012 0.000 2.981 214 D HA -0.166 4.474 4.640 0.000 0.000 0.223 214 D C -0.738 175.631 176.300 0.114 0.000 1.151 214 D CA 0.267 54.285 54.000 0.031 0.000 0.827 214 D CB -1.172 39.593 40.800 -0.057 0.000 1.101 214 D HN 0.024 nan 8.370 nan 0.000 0.426 215 V N 0.258 120.227 119.914 0.092 0.000 2.465 215 V HA 0.698 4.818 4.120 0.000 0.000 0.279 215 V C 1.229 177.375 176.094 0.087 0.000 1.045 215 V CA -0.456 61.893 62.300 0.081 0.000 0.938 215 V CB 1.420 33.239 31.823 -0.006 0.000 0.986 215 V HN 0.398 nan 8.190 nan 0.000 0.467 216 A N 4.818 127.679 122.820 0.068 0.000 2.520 216 A HA 0.395 4.715 4.320 0.000 0.000 0.245 216 A C 0.966 178.456 177.584 -0.157 0.000 1.072 216 A CA 0.003 51.928 52.037 -0.187 0.000 0.761 216 A CB -0.080 18.794 19.000 -0.210 0.000 1.004 216 A HN 0.846 nan 8.150 nan 0.000 0.499 217 I N 0.515 120.947 120.570 -0.230 0.000 2.494 217 I HA 0.061 4.231 4.170 0.000 0.000 0.250 217 I C 0.935 177.052 176.117 -0.000 0.000 1.112 217 I CA 1.193 62.410 61.300 -0.139 0.000 1.438 217 I CB -0.014 37.756 38.000 -0.383 0.000 1.111 217 I HN 0.924 nan 8.210 nan 0.000 0.431 218 E N -0.087 120.072 120.200 -0.068 0.000 2.392 218 E HA 0.243 4.593 4.350 0.000 0.000 0.281 218 E C -1.150 175.429 176.600 -0.035 0.000 1.088 218 E CA -0.871 55.530 56.400 0.003 0.000 0.850 218 E CB 1.195 30.935 29.700 0.067 0.000 1.267 218 E HN -0.186 nan 8.360 nan 0.000 0.438 219 Q N 2.055 121.855 119.800 0.000 0.000 2.325 219 Q HA 0.392 4.732 4.340 0.000 0.000 0.270 219 Q C -1.503 174.513 176.000 0.026 0.000 1.020 219 Q CA -0.589 55.214 55.803 0.001 0.000 0.785 219 Q CB 1.894 30.633 28.738 0.001 0.000 1.259 219 Q HN 0.661 nan 8.270 nan 0.000 0.452 220 R N 3.464 123.989 120.500 0.041 0.000 2.480 220 R HA 0.461 4.801 4.340 0.000 0.000 0.306 220 R C -0.998 175.323 176.300 0.034 0.000 0.958 220 R CA -0.512 55.613 56.100 0.041 0.000 0.861 220 R CB 1.344 31.688 30.300 0.074 0.000 1.171 220 R HN 0.574 nan 8.270 nan 0.000 0.445 221 R N 2.600 123.107 120.500 0.013 0.000 2.338 221 R HA 0.345 4.685 4.340 0.000 0.000 0.317 221 R C -1.344 174.948 176.300 -0.014 0.000 0.968 221 R CA -0.315 55.791 56.100 0.010 0.000 0.849 221 R CB 1.464 31.765 30.300 0.001 0.000 1.128 221 R HN 0.579 nan 8.270 nan 0.000 0.448 222 S N 5.012 120.716 115.700 0.006 0.000 2.552 222 S HA 0.326 4.796 4.470 0.000 0.000 0.314 222 S C -1.244 173.319 174.600 -0.062 0.000 1.099 222 S CA -0.705 57.449 58.200 -0.078 0.000 1.070 222 S CB 1.482 64.700 63.200 0.030 0.000 0.998 222 S HN 0.529 nan 8.310 nan 0.000 0.474 223 L N 4.487 125.611 121.223 -0.164 0.000 2.276 223 L HA 0.573 4.913 4.340 0.000 0.000 0.286 223 L C -1.733 175.068 176.870 -0.115 0.000 1.024 223 L CA -0.269 54.543 54.840 -0.046 0.000 0.826 223 L CB 0.130 42.166 42.059 -0.037 0.000 1.211 223 L HN 0.637 nan 8.230 nan 0.000 0.422 224 Y N 3.750 124.170 120.300 0.200 0.000 2.429 224 Y HA 0.524 5.074 4.550 0.000 0.000 0.342 224 Y C 0.325 176.365 175.900 0.233 0.000 1.004 224 Y CA -0.829 57.410 58.100 0.233 0.000 1.075 224 Y CB 1.617 40.283 38.460 0.344 0.000 1.214 224 Y HN 0.410 nan 8.280 nan 0.000 0.455 225 R N 1.378 122.071 120.500 0.323 0.000 2.421 225 R HA 0.028 4.368 4.340 0.000 0.000 0.305 225 R C 1.220 177.632 176.300 0.188 0.000 1.039 225 R CA 0.491 56.699 56.100 0.180 0.000 1.003 225 R CB 0.449 30.817 30.300 0.113 0.000 0.959 225 R HN 1.088 nan 8.270 nan 0.000 0.427 226 G N 2.774 111.597 108.800 0.038 0.000 2.450 226 G HA2 -0.307 3.653 3.960 0.000 0.000 0.220 226 G HA3 -0.307 3.653 3.960 0.000 0.000 0.220 226 G C 0.837 175.738 174.900 0.001 0.000 1.130 226 G CA 0.973 46.010 45.100 -0.105 0.000 0.760 226 G HN 0.740 nan 8.290 nan 0.000 0.557 227 D N -0.391 120.018 120.400 0.015 0.000 2.355 227 D HA 0.013 4.653 4.640 0.000 0.000 0.218 227 D C 1.992 178.307 176.300 0.025 0.000 1.004 227 D CA 0.177 54.184 54.000 0.012 0.000 0.880 227 D CB -0.192 40.608 40.800 0.000 0.000 0.911 227 D HN 0.371 nan 8.370 nan 0.000 0.528 228 R N -1.128 119.402 120.500 0.051 0.000 2.476 228 R HA 0.316 4.656 4.340 0.000 0.000 0.276 228 R C 0.128 176.419 176.300 -0.015 0.000 0.941 228 R CA -0.293 55.822 56.100 0.025 0.000 1.088 228 R CB 0.787 31.110 30.300 0.040 0.000 1.216 228 R HN 0.094 nan 8.270 nan 0.000 0.533 229 M N 0.697 120.310 119.600 0.022 0.000 2.326 229 M HA 0.329 4.809 4.480 0.000 0.000 0.292 229 M C -1.146 175.114 176.300 -0.066 0.000 1.081 229 M CA -0.175 55.028 55.300 -0.161 0.000 0.919 229 M CB 2.535 35.018 32.600 -0.195 0.000 1.634 229 M HN -0.196 nan 8.290 nan 0.000 0.451 230 T N 3.522 117.865 114.554 -0.352 0.000 2.879 230 T HA 0.647 4.998 4.350 0.000 0.000 0.290 230 T C -0.816 173.541 174.700 -0.571 0.000 0.993 230 T CA -0.271 61.696 62.100 -0.222 0.000 0.975 230 T CB 0.856 69.667 68.868 -0.094 0.000 0.981 230 T HN 0.278 nan 8.240 nan 0.000 0.439 231 F N 2.309 122.056 119.950 -0.339 0.000 2.377 231 F HA 0.651 5.179 4.527 0.000 0.000 0.328 231 F C 1.291 176.986 175.800 -0.175 0.000 1.094 231 F CA -0.480 57.306 58.000 -0.357 0.000 1.093 231 F CB 1.578 40.281 39.000 -0.494 0.000 1.214 231 F HN 0.517 nan 8.300 nan 0.000 0.518 232 T N -0.430 114.149 114.554 0.042 0.000 2.896 232 T HA 0.895 5.245 4.350 0.000 0.000 0.297 232 T C -1.218 173.502 174.700 0.035 0.000 1.108 232 T CA -0.957 61.155 62.100 0.020 0.000 1.004 232 T CB 1.822 70.681 68.868 -0.015 0.000 1.159 232 T HN 0.941 nan 8.240 nan 0.000 0.499 233 A N 1.465 124.295 122.820 0.017 0.000 2.437 233 A HA 0.701 5.021 4.320 0.000 0.000 0.293 233 A C -1.065 176.507 177.584 -0.020 0.000 1.038 233 A CA -0.745 51.298 52.037 0.010 0.000 0.708 233 A CB 1.695 20.702 19.000 0.011 0.000 1.251 233 A HN 0.940 nan 8.150 nan 0.000 0.409 234 V N 3.589 123.484 119.914 -0.032 0.000 2.435 234 V HA 0.617 4.738 4.120 0.000 0.000 0.290 234 V C 0.018 176.010 176.094 -0.170 0.000 1.030 234 V CA -0.077 62.158 62.300 -0.108 0.000 0.881 234 V CB 1.329 33.101 31.823 -0.085 0.000 0.983 234 V HN 0.940 nan 8.190 nan 0.000 0.445 235 M N 4.624 124.063 119.600 -0.268 0.000 2.530 235 M HA 0.615 5.096 4.480 0.000 0.000 0.307 235 M C -1.218 174.845 176.300 -0.395 0.000 1.161 235 M CA -0.593 54.571 55.300 -0.225 0.000 0.903 235 M CB 2.427 34.975 32.600 -0.086 0.000 1.711 235 M HN 0.614 nan 8.290 nan 0.000 0.451 236 H N 0.332 119.409 119.070 0.012 0.000 2.600 236 H HA 0.623 5.179 4.556 0.000 0.000 0.357 236 H C -0.568 174.766 175.328 0.009 0.000 1.106 236 H CA -0.657 55.397 56.048 0.010 0.000 1.193 236 H CB 1.793 31.560 29.762 0.009 0.000 1.594 236 H HN 0.876 nan 8.280 nan 0.000 0.526 237 A N 0.000 122.888 122.820 0.114 0.000 2.254 237 A HA 0.000 4.320 4.320 0.000 0.000 0.244 237 A CA 0.000 52.077 52.037 0.067 0.000 0.836 237 A CB 0.000 19.027 19.000 0.045 0.000 0.831 237 A HN 0.000 nan 8.150 nan 0.000 0.486