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 1o4a_1_A DATA FIRST_RESID 1 DATA SEQUENCE SIQAEEWYFG KITRRESERL LLNAENPRGT FLVRESETTK GAYCLSVSDF DATA SEQUENCE DNAKGLNVKH YKIRKLDSGG FYITSRTQFN SLQQLVAYYS KHADGLCHRL DATA SEQUENCE TTVCPT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.494 174.600 -0.176 0.000 1.055 1 S CA 0.000 58.146 58.200 -0.090 0.000 1.107 1 S CB 0.000 63.158 63.200 -0.069 0.000 0.593 2 I N 3.523 123.950 120.570 -0.237 0.000 2.226 2 I HA -0.148 4.029 4.170 0.012 0.000 0.245 2 I C 2.481 178.315 176.117 -0.472 0.000 1.100 2 I CA 1.133 62.167 61.300 -0.443 0.000 1.374 2 I CB -0.053 37.602 38.000 -0.575 0.000 1.057 2 I HN 0.682 nan 8.210 nan 0.000 0.413 3 Q N 0.230 119.858 119.800 -0.287 0.000 2.437 3 Q HA -0.078 4.270 4.340 0.012 0.000 0.210 3 Q C 2.158 178.124 176.000 -0.055 0.000 0.972 3 Q CA 1.288 57.068 55.803 -0.039 0.000 0.903 3 Q CB -0.034 28.720 28.738 0.025 0.000 0.967 3 Q HN 0.590 nan 8.270 nan 0.000 0.486 4 A N 0.561 123.295 122.820 -0.144 0.000 2.147 4 A HA -0.006 4.322 4.320 0.012 0.000 0.211 4 A C 0.625 178.070 177.584 -0.231 0.000 1.160 4 A CA 0.074 52.025 52.037 -0.143 0.000 0.781 4 A CB 0.276 19.206 19.000 -0.117 0.000 0.842 4 A HN 0.075 nan 8.150 nan 0.000 0.475 5 E N 1.506 121.465 120.200 -0.403 0.000 2.344 5 E HA 0.019 4.376 4.350 0.012 0.000 0.270 5 E C 0.765 177.014 176.600 -0.585 0.000 1.021 5 E CA 0.003 55.965 56.400 -0.730 0.000 0.887 5 E CB 0.548 29.301 29.700 -1.579 0.000 0.997 5 E HN 0.615 nan 8.360 nan 0.000 0.429 6 E N 4.520 124.450 120.200 -0.449 0.000 2.265 6 E HA -0.179 4.179 4.350 0.012 0.000 0.196 6 E C 1.075 177.667 176.600 -0.014 0.000 0.996 6 E CA 0.994 57.281 56.400 -0.188 0.000 0.832 6 E CB -0.208 29.455 29.700 -0.060 0.000 0.756 6 E HN 0.743 nan 8.360 nan 0.000 0.491 7 W N -0.205 121.190 121.300 0.159 0.000 3.256 7 W HA 0.223 4.888 4.660 0.008 0.000 0.269 7 W C -0.096 176.611 176.519 0.313 0.000 1.310 7 W CA -1.010 56.418 57.345 0.138 0.000 1.673 7 W CB -0.870 28.569 29.460 -0.036 0.000 1.115 7 W HN -0.176 nan 8.180 nan 0.000 0.686 8 Y N 1.801 122.196 120.300 0.157 0.000 2.425 8 Y HA 0.254 4.813 4.550 0.015 0.000 0.347 8 Y C 0.053 176.175 175.900 0.370 0.000 0.976 8 Y CA -1.584 56.659 58.100 0.239 0.000 1.190 8 Y CB 0.086 38.496 38.460 -0.084 0.000 1.136 8 Y HN -0.201 nan 8.280 nan 0.000 0.517 9 F N 3.797 123.498 119.950 -0.416 0.000 2.693 9 F HA 0.280 4.814 4.527 0.011 0.000 0.303 9 F C 1.619 177.136 175.800 -0.472 0.000 1.097 9 F CA -0.015 57.786 58.000 -0.330 0.000 1.330 9 F CB -0.425 38.483 39.000 -0.153 0.000 1.067 9 F HN 0.821 nan 8.300 nan 0.000 0.565 10 G N 0.793 109.043 108.800 -0.915 0.000 2.583 10 G HA2 -0.400 3.568 3.960 0.012 0.000 0.292 10 G HA3 -0.400 3.568 3.960 0.012 0.000 0.292 10 G C 0.551 175.373 174.900 -0.131 0.000 1.203 10 G CA 0.049 44.822 45.100 -0.545 0.000 0.987 10 G HN 0.274 nan 8.290 nan 0.000 0.554 11 K N 1.590 121.981 120.400 -0.016 0.000 2.307 11 K HA 0.464 4.791 4.320 0.012 0.000 0.240 11 K C 0.528 177.140 176.600 0.020 0.000 1.214 11 K CA -0.036 56.266 56.287 0.024 0.000 1.149 11 K CB -0.901 31.623 32.500 0.040 0.000 1.668 11 K HN 0.564 nan 8.250 nan 0.000 0.314 12 I N -1.094 119.494 120.570 0.029 0.000 2.693 12 I HA 0.460 4.638 4.170 0.012 0.000 0.303 12 I C 0.271 176.406 176.117 0.030 0.000 1.025 12 I CA -0.917 60.408 61.300 0.042 0.000 1.086 12 I CB 1.845 39.898 38.000 0.089 0.000 1.268 12 I HN 0.112 nan 8.210 nan 0.000 0.440 13 T N 0.832 115.398 114.554 0.020 0.000 2.816 13 T HA 0.278 4.635 4.350 0.012 0.000 0.282 13 T C 1.027 175.717 174.700 -0.017 0.000 0.993 13 T CA -0.273 61.825 62.100 -0.004 0.000 0.994 13 T CB 1.429 70.292 68.868 -0.008 0.000 1.025 13 T HN 0.922 nan 8.240 nan 0.000 0.529 14 R N 0.293 120.750 120.500 -0.072 0.000 2.073 14 R HA -0.107 4.240 4.340 0.012 0.000 0.234 14 R C 2.631 178.903 176.300 -0.047 0.000 1.134 14 R CA 1.472 57.480 56.100 -0.153 0.000 0.952 14 R CB -0.312 29.831 30.300 -0.262 0.000 0.850 14 R HN 0.795 nan 8.270 nan 0.000 0.433 15 R N 0.162 120.646 120.500 -0.026 0.000 2.081 15 R HA -0.197 4.151 4.340 0.012 0.000 0.235 15 R C 2.131 178.449 176.300 0.030 0.000 1.131 15 R CA 2.006 58.110 56.100 0.008 0.000 0.960 15 R CB -0.212 30.088 30.300 0.001 0.000 0.856 15 R HN 0.229 nan 8.270 nan 0.000 0.436 16 E N 0.558 120.775 120.200 0.029 0.000 2.051 16 E HA -0.171 4.186 4.350 0.012 0.000 0.192 16 E C 1.856 178.493 176.600 0.063 0.000 0.991 16 E CA 2.139 58.566 56.400 0.046 0.000 0.799 16 E CB -0.237 29.491 29.700 0.048 0.000 0.748 16 E HN 0.400 nan 8.360 nan 0.000 0.449 17 S N 0.032 115.772 115.700 0.067 0.000 2.370 17 S HA -0.233 4.244 4.470 0.012 0.000 0.226 17 S C 1.926 176.573 174.600 0.080 0.000 1.033 17 S CA 1.454 59.697 58.200 0.072 0.000 1.011 17 S CB -0.521 62.737 63.200 0.096 0.000 0.852 17 S HN 0.409 nan 8.310 nan 0.000 0.457 18 E N 0.956 121.221 120.200 0.109 0.000 2.106 18 E HA -0.097 4.261 4.350 0.012 0.000 0.192 18 E C 2.404 179.035 176.600 0.052 0.000 0.984 18 E CA 0.848 57.300 56.400 0.087 0.000 0.806 18 E CB -0.206 29.556 29.700 0.103 0.000 0.750 18 E HN 0.555 nan 8.360 nan 0.000 0.458 19 R N 0.920 121.449 120.500 0.049 0.000 2.081 19 R HA -0.141 4.206 4.340 0.012 0.000 0.235 19 R C 2.290 178.615 176.300 0.041 0.000 1.131 19 R CA 1.090 57.214 56.100 0.040 0.000 0.960 19 R CB -0.149 30.174 30.300 0.039 0.000 0.856 19 R HN 0.168 nan 8.270 nan 0.000 0.436 20 L N 0.363 121.616 121.223 0.050 0.000 2.093 20 L HA -0.148 4.199 4.340 0.012 0.000 0.208 20 L C 2.314 179.202 176.870 0.030 0.000 1.085 20 L CA 0.974 55.847 54.840 0.055 0.000 0.755 20 L CB -0.248 41.865 42.059 0.090 0.000 0.904 20 L HN 0.246 nan 8.230 nan 0.000 0.435 21 L N -0.589 120.642 121.223 0.014 0.000 2.240 21 L HA -0.067 4.280 4.340 0.012 0.000 0.211 21 L C 1.195 178.073 176.870 0.014 0.000 1.106 21 L CA 0.357 55.197 54.840 0.000 0.000 0.793 21 L CB -0.032 42.015 42.059 -0.019 0.000 0.927 21 L HN 0.212 nan 8.230 nan 0.000 0.446 22 L N 1.405 122.642 121.223 0.023 0.000 2.727 22 L HA 0.115 4.462 4.340 0.012 0.000 0.237 22 L C 0.100 176.989 176.870 0.032 0.000 1.370 22 L CA -0.148 54.711 54.840 0.031 0.000 1.248 22 L CB -0.757 41.321 42.059 0.031 0.000 1.556 22 L HN 0.180 nan 8.230 nan 0.000 0.420 23 N N 0.683 119.399 118.700 0.027 0.000 2.417 23 N HA 0.269 5.017 4.740 0.012 0.000 0.274 23 N C 0.801 176.322 175.510 0.018 0.000 0.987 23 N CA -0.053 53.010 53.050 0.022 0.000 0.912 23 N CB 2.137 40.635 38.487 0.018 0.000 1.177 23 N HN 0.239 nan 8.380 nan 0.000 0.490 24 A N 3.546 126.377 122.820 0.018 0.000 2.139 24 A HA -0.152 4.175 4.320 0.012 0.000 0.221 24 A C 1.492 179.060 177.584 -0.026 0.000 1.159 24 A CA 1.424 53.465 52.037 0.005 0.000 0.662 24 A CB -0.259 18.745 19.000 0.006 0.000 0.796 24 A HN 0.860 nan 8.150 nan 0.000 0.463 25 E N -0.007 120.182 120.200 -0.019 0.000 2.435 25 E HA -0.020 4.338 4.350 0.012 0.000 0.195 25 E C -0.374 176.206 176.600 -0.034 0.000 1.029 25 E CA -0.299 56.083 56.400 -0.030 0.000 0.865 25 E CB -0.011 29.679 29.700 -0.016 0.000 0.833 25 E HN 0.474 nan 8.360 nan 0.000 0.510 26 N N 2.929 121.615 118.700 -0.024 0.000 2.411 26 N HA 0.099 4.846 4.740 0.012 0.000 0.259 26 N C -2.246 173.235 175.510 -0.048 0.000 1.103 26 N CA -1.042 51.995 53.050 -0.023 0.000 0.954 26 N CB 0.658 39.142 38.487 -0.005 0.000 1.085 26 N HN 0.049 nan 8.380 nan 0.000 0.485 27 P HA 0.184 nan 4.420 nan 0.000 0.274 27 P C -0.106 177.123 177.300 -0.118 0.000 1.256 27 P CA -0.415 62.624 63.100 -0.102 0.000 0.795 27 P CB 1.151 32.800 31.700 -0.086 0.000 1.038 28 R N -0.347 120.026 120.500 -0.211 0.000 2.698 28 R HA 0.306 4.653 4.340 0.012 0.000 0.266 28 R C 1.319 177.368 176.300 -0.418 0.000 1.026 28 R CA 1.042 56.933 56.100 -0.349 0.000 1.102 28 R CB -0.748 29.168 30.300 -0.640 0.000 0.978 28 R HN 0.897 nan 8.270 nan 0.000 0.436 29 G N 1.394 110.084 108.800 -0.183 0.000 2.175 29 G HA2 -0.278 3.689 3.960 0.012 0.000 0.244 29 G HA3 -0.278 3.689 3.960 0.012 0.000 0.244 29 G C 0.224 175.221 174.900 0.162 0.000 0.982 29 G CA 0.184 45.312 45.100 0.046 0.000 0.641 29 G HN 0.600 nan 8.290 nan 0.000 0.527 30 T N 1.322 115.936 114.554 0.100 0.000 2.916 30 T HA 0.521 4.878 4.350 0.012 0.000 0.303 30 T C -0.013 174.795 174.700 0.179 0.000 1.025 30 T CA 1.103 63.276 62.100 0.122 0.000 1.142 30 T CB 0.490 69.373 68.868 0.025 0.000 0.947 30 T HN 1.171 nan 8.240 nan 0.000 0.544 31 F N 1.638 121.557 119.950 -0.051 0.000 2.745 31 F HA 0.802 5.335 4.527 0.011 0.000 0.316 31 F C -1.999 173.715 175.800 -0.143 0.000 1.155 31 F CA -1.745 56.203 58.000 -0.088 0.000 0.937 31 F CB 1.125 40.078 39.000 -0.079 0.000 1.361 31 F HN 0.515 nan 8.300 nan 0.000 0.472 32 L N -0.266 120.837 121.223 -0.201 0.000 2.671 32 L HA 0.912 5.260 4.340 0.012 0.000 0.259 32 L C -1.978 174.912 176.870 0.034 0.000 1.021 32 L CA -1.118 53.481 54.840 -0.402 0.000 0.871 32 L CB 1.690 43.095 42.059 -1.091 0.000 1.472 32 L HN 0.623 nan 8.230 nan 0.000 0.410 33 V N 1.011 121.035 119.914 0.183 0.000 2.604 33 V HA 0.868 4.995 4.120 0.012 0.000 0.305 33 V C -0.261 175.970 176.094 0.228 0.000 1.043 33 V CA -0.396 62.101 62.300 0.329 0.000 0.888 33 V CB 1.695 33.859 31.823 0.568 0.000 0.995 33 V HN 1.017 nan 8.190 nan 0.000 0.429 34 R N 2.167 122.811 120.500 0.240 0.000 2.869 34 R HA 0.703 5.050 4.340 0.012 0.000 0.263 34 R C -0.884 175.637 176.300 0.368 0.000 1.066 34 R CA -1.029 55.159 56.100 0.147 0.000 0.960 34 R CB 1.901 32.248 30.300 0.078 0.000 1.221 34 R HN 0.534 nan 8.270 nan 0.000 0.474 35 E N 0.968 121.338 120.200 0.282 0.000 2.383 35 E HA 0.041 4.398 4.350 0.012 0.000 0.264 35 E C -0.423 176.248 176.600 0.118 0.000 1.050 35 E CA -0.155 56.392 56.400 0.245 0.000 0.896 35 E CB 1.123 30.902 29.700 0.132 0.000 0.982 35 E HN 0.468 nan 8.360 nan 0.000 0.424 36 S N 1.772 117.495 115.700 0.039 0.000 2.549 36 S HA -0.041 4.436 4.470 0.012 0.000 0.283 36 S C 0.821 175.418 174.600 -0.005 0.000 1.320 36 S CA -0.127 58.082 58.200 0.016 0.000 1.058 36 S CB 0.593 63.777 63.200 -0.027 0.000 0.882 36 S HN 0.491 nan 8.310 nan 0.000 0.498 37 E N 2.239 122.432 120.200 -0.012 0.000 2.208 37 E HA -0.066 4.291 4.350 0.012 0.000 0.193 37 E C 1.342 177.929 176.600 -0.022 0.000 0.988 37 E CA 1.492 57.880 56.400 -0.019 0.000 0.828 37 E CB 0.030 29.710 29.700 -0.034 0.000 0.763 37 E HN 0.919 nan 8.360 nan 0.000 0.478 38 T N -1.828 112.711 114.554 -0.025 0.000 2.971 38 T HA 0.085 4.442 4.350 0.012 0.000 0.252 38 T C 0.745 175.429 174.700 -0.027 0.000 1.022 38 T CA -0.120 61.965 62.100 -0.024 0.000 0.980 38 T CB 0.637 69.492 68.868 -0.021 0.000 1.044 38 T HN -0.160 nan 8.240 nan 0.000 0.501 39 T N 4.328 118.860 114.554 -0.037 0.000 2.772 39 T HA 0.403 4.760 4.350 0.012 0.000 0.288 39 T C -0.217 174.441 174.700 -0.069 0.000 0.994 39 T CA -1.071 61.001 62.100 -0.047 0.000 0.951 39 T CB 1.363 70.202 68.868 -0.048 0.000 0.933 39 T HN 0.239 nan 8.240 nan 0.000 0.447 40 K N 1.913 122.277 120.400 -0.060 0.000 2.448 40 K HA 0.341 4.668 4.320 0.012 0.000 0.278 40 K C 1.206 177.745 176.600 -0.102 0.000 1.009 40 K CA 0.368 56.613 56.287 -0.070 0.000 0.995 40 K CB -0.055 32.418 32.500 -0.045 0.000 0.917 40 K HN 0.853 nan 8.250 nan 0.000 0.481 41 G N 0.847 109.560 108.800 -0.145 0.000 2.284 41 G HA2 -0.315 3.652 3.960 0.012 0.000 0.247 41 G HA3 -0.315 3.652 3.960 0.012 0.000 0.247 41 G C 0.327 175.043 174.900 -0.307 0.000 1.012 41 G CA 0.334 45.324 45.100 -0.183 0.000 0.618 41 G HN 1.090 nan 8.290 nan 0.000 0.521 42 A N -0.764 121.885 122.820 -0.284 0.000 2.256 42 A HA 0.911 5.238 4.320 0.012 0.000 0.318 42 A C -0.348 176.986 177.584 -0.417 0.000 1.103 42 A CA -0.282 51.601 52.037 -0.257 0.000 0.860 42 A CB 0.848 19.788 19.000 -0.100 0.000 1.182 42 A HN 0.814 nan 8.150 nan 0.000 0.501 43 Y N -2.293 118.082 120.300 0.127 0.000 2.698 43 Y HA 0.598 5.156 4.550 0.013 0.000 0.332 43 Y C -0.058 175.932 175.900 0.150 0.000 1.119 43 Y CA -0.722 57.487 58.100 0.182 0.000 1.109 43 Y CB 1.917 40.540 38.460 0.271 0.000 1.308 43 Y HN 0.706 nan 8.280 nan 0.000 0.499 44 C N 1.561 121.083 119.300 0.370 0.000 2.698 44 C HA 0.596 5.063 4.460 0.012 0.000 0.309 44 C C -1.218 173.928 174.990 0.260 0.000 1.186 44 C CA -0.814 58.357 59.018 0.256 0.000 1.474 44 C CB 1.349 29.195 27.740 0.177 0.000 2.020 44 C HN 0.610 nan 8.230 nan 0.000 0.474 45 L N 3.237 124.605 121.223 0.241 0.000 2.280 45 L HA 0.610 4.957 4.340 0.012 0.000 0.287 45 L C -0.156 176.857 176.870 0.237 0.000 1.023 45 L CA 0.657 55.628 54.840 0.218 0.000 0.819 45 L CB 1.105 43.249 42.059 0.142 0.000 1.212 45 L HN 0.705 nan 8.230 nan 0.000 0.420 46 S N 4.160 119.967 115.700 0.178 0.000 2.442 46 S HA 0.798 5.276 4.470 0.012 0.000 0.297 46 S C -0.683 173.957 174.600 0.066 0.000 1.131 46 S CA -0.590 57.656 58.200 0.077 0.000 1.092 46 S CB 1.515 64.791 63.200 0.127 0.000 0.998 46 S HN 0.444 nan 8.310 nan 0.000 0.478 47 V N 2.606 122.535 119.914 0.026 0.000 2.709 47 V HA 0.561 4.688 4.120 0.012 0.000 0.308 47 V C 0.144 176.250 176.094 0.020 0.000 1.062 47 V CA -1.039 61.316 62.300 0.092 0.000 0.901 47 V CB 2.025 33.953 31.823 0.176 0.000 1.003 47 V HN 0.932 nan 8.190 nan 0.000 0.425 48 S N 2.080 117.799 115.700 0.031 0.000 2.584 48 S HA 0.644 5.122 4.470 0.012 0.000 0.273 48 S C -0.719 173.895 174.600 0.025 0.000 1.311 48 S CA -0.310 57.897 58.200 0.012 0.000 1.034 48 S CB 1.672 64.880 63.200 0.014 0.000 0.939 48 S HN 0.824 nan 8.310 nan 0.000 0.513 49 D N -0.034 120.388 120.400 0.036 0.000 2.559 49 D HA 0.690 5.337 4.640 0.012 0.000 0.250 49 D C -1.818 174.552 176.300 0.116 0.000 1.135 49 D CA -0.679 53.356 54.000 0.059 0.000 0.955 49 D CB 1.719 42.550 40.800 0.052 0.000 1.442 49 D HN 0.517 nan 8.370 nan 0.000 0.471 50 F N 1.583 121.517 119.950 -0.027 0.000 2.623 50 F HA 0.393 4.927 4.527 0.012 0.000 0.323 50 F C -1.894 173.904 175.800 -0.003 0.000 1.158 50 F CA -0.532 57.456 58.000 -0.021 0.000 1.030 50 F CB 1.302 40.281 39.000 -0.034 0.000 1.280 50 F HN 0.328 nan 8.300 nan 0.000 0.474 51 D N 2.990 123.015 120.400 -0.625 0.000 2.596 51 D HA 0.304 4.951 4.640 0.012 0.000 0.262 51 D C -0.423 175.569 176.300 -0.514 0.000 1.210 51 D CA -0.666 53.128 54.000 -0.344 0.000 0.873 51 D CB 0.777 41.511 40.800 -0.109 0.000 1.408 51 D HN 0.251 nan 8.370 nan 0.000 0.441 52 N N -0.009 118.566 118.700 -0.207 0.000 2.142 52 N HA -0.043 4.704 4.740 0.012 0.000 0.186 52 N C 1.691 177.110 175.510 -0.152 0.000 1.023 52 N CA 1.876 54.840 53.050 -0.144 0.000 0.852 52 N CB -0.669 37.805 38.487 -0.022 0.000 0.998 52 N HN 0.599 nan 8.380 nan 0.000 0.424 53 A N 1.545 124.292 122.820 -0.123 0.000 1.834 53 A HA -0.146 4.181 4.320 0.012 0.000 0.216 53 A C 1.977 179.484 177.584 -0.128 0.000 1.203 53 A CA 1.714 53.694 52.037 -0.096 0.000 0.621 53 A CB -0.440 18.519 19.000 -0.069 0.000 0.841 53 A HN 0.275 nan 8.150 nan 0.000 0.446 54 K N -1.107 119.194 120.400 -0.166 0.000 2.400 54 K HA 0.306 4.633 4.320 0.012 0.000 0.194 54 K C 1.120 177.570 176.600 -0.249 0.000 1.033 54 K CA 0.392 56.578 56.287 -0.168 0.000 1.021 54 K CB -0.097 32.322 32.500 -0.135 0.000 0.808 54 K HN 0.752 nan 8.250 nan 0.000 0.505 55 G N 1.925 110.443 108.800 -0.469 0.000 2.598 55 G HA2 -0.296 3.671 3.960 0.012 0.000 0.244 55 G HA3 -0.296 3.671 3.960 0.012 0.000 0.244 55 G C -0.740 173.847 174.900 -0.522 0.000 1.302 55 G CA -0.424 44.292 45.100 -0.640 0.000 0.903 55 G HN 0.176 nan 8.290 nan 0.000 0.575 56 L N 2.124 123.295 121.223 -0.087 0.000 2.410 56 L HA 0.586 4.933 4.340 0.012 0.000 0.273 56 L C 0.585 177.464 176.870 0.013 0.000 1.144 56 L CA 0.583 55.501 54.840 0.129 0.000 0.863 56 L CB -0.172 42.016 42.059 0.214 0.000 1.140 56 L HN 1.194 nan 8.230 nan 0.000 0.463 57 N N 2.711 121.413 118.700 0.003 0.000 2.934 57 N HA 0.757 5.504 4.740 0.012 0.000 0.253 57 N C -1.880 173.610 175.510 -0.034 0.000 1.466 57 N CA -1.056 51.980 53.050 -0.024 0.000 0.858 57 N CB 1.644 40.101 38.487 -0.050 0.000 1.459 57 N HN 0.204 nan 8.380 nan 0.000 0.532 58 V N -0.260 119.611 119.914 -0.073 0.000 2.823 58 V HA 0.607 4.735 4.120 0.012 0.000 0.312 58 V C -0.740 175.185 176.094 -0.282 0.000 1.072 58 V CA -0.737 61.462 62.300 -0.167 0.000 0.937 58 V CB 1.800 33.502 31.823 -0.202 0.000 1.013 58 V HN 0.627 nan 8.190 nan 0.000 0.430 59 K N 2.295 122.473 120.400 -0.369 0.000 2.318 59 K HA 0.613 4.941 4.320 0.012 0.000 0.249 59 K C -1.182 174.982 176.600 -0.726 0.000 0.942 59 K CA -0.675 55.332 56.287 -0.466 0.000 0.808 59 K CB 1.989 34.310 32.500 -0.298 0.000 1.189 59 K HN 0.752 nan 8.250 nan 0.000 0.428 60 H N 1.928 120.728 119.070 -0.450 0.000 2.547 60 H HA 0.332 4.895 4.556 0.012 0.000 0.342 60 H C -0.861 174.168 175.328 -0.498 0.000 1.048 60 H CA -0.467 55.389 56.048 -0.321 0.000 1.204 60 H CB 1.143 30.818 29.762 -0.147 0.000 1.493 60 H HN 0.432 nan 8.280 nan 0.000 0.511 61 Y N 0.964 121.319 120.300 0.092 0.000 2.364 61 Y HA 0.201 4.759 4.550 0.013 0.000 0.340 61 Y C 0.630 176.569 175.900 0.064 0.000 0.975 61 Y CA -0.836 57.289 58.100 0.042 0.000 1.089 61 Y CB 1.874 40.310 38.460 -0.039 0.000 1.192 61 Y HN 0.402 nan 8.280 nan 0.000 0.454 62 K N 4.149 124.654 120.400 0.175 0.000 2.297 62 K HA 0.453 4.780 4.320 0.012 0.000 0.286 62 K C -1.100 175.579 176.600 0.133 0.000 1.053 62 K CA -0.127 56.239 56.287 0.133 0.000 0.940 62 K CB 0.383 32.932 32.500 0.081 0.000 1.019 62 K HN 0.729 nan 8.250 nan 0.000 0.475 63 I N 5.903 126.565 120.570 0.153 0.000 2.330 63 I HA 0.274 4.451 4.170 0.012 0.000 0.289 63 I C 0.214 176.370 176.117 0.064 0.000 1.001 63 I CA -0.914 60.474 61.300 0.146 0.000 1.193 63 I CB 1.218 39.382 38.000 0.274 0.000 1.345 63 I HN 0.477 nan 8.210 nan 0.000 0.461 64 R N 4.452 124.824 120.500 -0.213 0.000 2.457 64 R HA 0.490 4.837 4.340 0.012 0.000 0.284 64 R C -0.439 175.624 176.300 -0.394 0.000 1.024 64 R CA -0.950 54.914 56.100 -0.393 0.000 1.025 64 R CB 1.334 31.145 30.300 -0.815 0.000 1.063 64 R HN 0.327 nan 8.270 nan 0.000 0.493 65 K N 2.521 122.737 120.400 -0.307 0.000 2.463 65 K HA 0.353 4.680 4.320 0.012 0.000 0.255 65 K C -1.106 175.317 176.600 -0.294 0.000 0.942 65 K CA -0.353 55.670 56.287 -0.439 0.000 0.814 65 K CB 0.840 33.078 32.500 -0.435 0.000 1.122 65 K HN 0.479 nan 8.250 nan 0.000 0.425 66 L N 3.790 124.873 121.223 -0.234 0.000 2.357 66 L HA 0.355 4.702 4.340 0.012 0.000 0.273 66 L C 0.435 177.243 176.870 -0.103 0.000 1.080 66 L CA -0.526 54.262 54.840 -0.086 0.000 0.803 66 L CB 1.250 43.319 42.059 0.017 0.000 1.174 66 L HN 0.748 nan 8.230 nan 0.000 0.443 67 D N -0.868 119.499 120.400 -0.055 0.000 2.224 67 D HA -0.133 4.515 4.640 0.012 0.000 0.205 67 D C 1.723 178.008 176.300 -0.025 0.000 0.965 67 D CA 0.934 54.909 54.000 -0.040 0.000 0.852 67 D CB 0.072 40.859 40.800 -0.022 0.000 0.947 67 D HN 0.508 nan 8.370 nan 0.000 0.494 68 S N -0.503 115.188 115.700 -0.015 0.000 2.474 68 S HA 0.120 4.598 4.470 0.012 0.000 0.235 68 S C 1.988 176.588 174.600 -0.000 0.000 0.997 68 S CA 0.719 58.917 58.200 -0.002 0.000 0.949 68 S CB 0.011 63.215 63.200 0.006 0.000 0.766 68 S HN 0.549 nan 8.310 nan 0.000 0.517 69 G N 0.673 109.459 108.800 -0.025 0.000 2.278 69 G HA2 -0.086 3.881 3.960 0.012 0.000 0.210 69 G HA3 -0.086 3.881 3.960 0.012 0.000 0.210 69 G C 0.272 175.161 174.900 -0.019 0.000 1.000 69 G CA -0.413 44.675 45.100 -0.020 0.000 0.635 69 G HN 0.866 nan 8.290 nan 0.000 0.495 70 G N 0.142 108.956 108.800 0.023 0.000 2.432 70 G HA2 0.539 4.507 3.960 0.012 0.000 0.257 70 G HA3 0.539 4.507 3.960 0.012 0.000 0.257 70 G C -0.625 174.323 174.900 0.080 0.000 1.238 70 G CA -0.335 44.844 45.100 0.132 0.000 0.838 70 G HN 0.252 nan 8.290 nan 0.000 0.547 71 F N 1.364 121.452 119.950 0.230 0.000 2.458 71 F HA 0.610 5.143 4.527 0.011 0.000 0.336 71 F C -0.080 175.921 175.800 0.335 0.000 1.114 71 F CA -0.375 57.739 58.000 0.191 0.000 0.987 71 F CB 1.932 41.057 39.000 0.209 0.000 1.130 71 F HN 0.626 nan 8.300 nan 0.000 0.458 72 Y N 0.659 121.181 120.300 0.371 0.000 2.641 72 Y HA 0.558 5.114 4.550 0.011 0.000 0.333 72 Y C -0.738 175.310 175.900 0.246 0.000 1.174 72 Y CA -1.415 56.877 58.100 0.319 0.000 1.057 72 Y CB 0.523 39.085 38.460 0.169 0.000 1.322 72 Y HN 0.422 nan 8.280 nan 0.000 0.457 73 I N 0.565 121.397 120.570 0.437 0.000 2.556 73 I HA 0.025 4.202 4.170 0.012 0.000 0.251 73 I C 0.804 177.160 176.117 0.399 0.000 1.105 73 I CA 1.071 62.531 61.300 0.267 0.000 1.436 73 I CB 0.482 38.525 38.000 0.070 0.000 1.139 73 I HN 0.764 nan 8.210 nan 0.000 0.438 74 T N -0.527 114.262 114.554 0.391 0.000 2.823 74 T HA 0.176 4.534 4.350 0.012 0.000 0.279 74 T C 1.154 175.874 174.700 0.032 0.000 0.998 74 T CA -0.260 61.984 62.100 0.241 0.000 0.994 74 T CB 1.386 70.332 68.868 0.130 0.000 0.960 74 T HN 0.266 nan 8.240 nan 0.000 0.448 75 S N 4.845 120.344 115.700 -0.334 0.000 2.440 75 S HA -0.102 4.376 4.470 0.012 0.000 0.238 75 S C 1.753 176.055 174.600 -0.497 0.000 1.010 75 S CA 0.356 57.973 58.200 -0.971 0.000 0.972 75 S CB -0.252 62.526 63.200 -0.702 0.000 0.774 75 S HN 0.725 nan 8.310 nan 0.000 0.501 76 R N 1.297 121.646 120.500 -0.251 0.000 2.235 76 R HA 0.108 4.456 4.340 0.012 0.000 0.213 76 R C 0.072 176.249 176.300 -0.205 0.000 1.059 76 R CA 0.670 56.660 56.100 -0.183 0.000 0.997 76 R CB -0.818 29.422 30.300 -0.101 0.000 0.884 76 R HN 0.431 nan 8.270 nan 0.000 0.462 77 T N 1.867 116.298 114.554 -0.206 0.000 3.077 77 T HA 0.298 4.655 4.350 0.012 0.000 0.359 77 T C -0.298 174.163 174.700 -0.397 0.000 1.108 77 T CA -0.467 61.441 62.100 -0.320 0.000 1.170 77 T CB 1.650 70.403 68.868 -0.193 0.000 1.045 77 T HN 0.007 nan 8.240 nan 0.000 0.505 78 Q N 1.733 121.198 119.800 -0.558 0.000 2.248 78 Q HA 0.763 5.110 4.340 0.012 0.000 0.263 78 Q C -1.100 174.356 176.000 -0.907 0.000 1.007 78 Q CA -0.845 54.705 55.803 -0.421 0.000 0.877 78 Q CB 1.844 30.488 28.738 -0.156 0.000 1.315 78 Q HN 0.496 nan 8.270 nan 0.000 0.454 79 F N -0.115 119.908 119.950 0.122 0.000 2.588 79 F HA 0.337 4.869 4.527 0.009 0.000 0.314 79 F C 0.924 176.849 175.800 0.208 0.000 1.069 79 F CA -0.956 57.099 58.000 0.092 0.000 0.931 79 F CB 1.264 40.287 39.000 0.039 0.000 1.260 79 F HN 0.423 nan 8.300 nan 0.000 0.465 80 N N 0.225 119.102 118.700 0.295 0.000 2.494 80 N HA -0.014 4.733 4.740 0.012 0.000 0.182 80 N C -0.112 175.594 175.510 0.326 0.000 1.076 80 N CA 0.545 53.758 53.050 0.272 0.000 0.908 80 N CB 0.242 38.823 38.487 0.157 0.000 0.967 80 N HN 0.591 nan 8.380 nan 0.000 0.449 81 S N -1.198 114.616 115.700 0.190 0.000 2.596 81 S HA 0.303 4.780 4.470 0.012 0.000 0.270 81 S C 0.415 174.671 174.600 -0.574 0.000 1.155 81 S CA -0.786 57.295 58.200 -0.199 0.000 0.827 81 S CB 1.322 64.480 63.200 -0.070 0.000 1.130 81 S HN -0.115 nan 8.310 nan 0.000 0.467 82 L N 1.284 121.871 121.223 -1.060 0.000 2.141 82 L HA 0.061 4.409 4.340 0.012 0.000 0.209 82 L C 2.462 179.166 176.870 -0.277 0.000 1.094 82 L CA 2.039 56.442 54.840 -0.727 0.000 0.763 82 L CB -1.210 40.464 42.059 -0.642 0.000 0.908 82 L HN 0.874 nan 8.230 nan 0.000 0.437 83 Q N -0.932 118.816 119.800 -0.086 0.000 2.084 83 Q HA -0.206 4.141 4.340 0.012 0.000 0.202 83 Q C 2.259 178.210 176.000 -0.081 0.000 0.978 83 Q CA 1.814 57.661 55.803 0.075 0.000 0.844 83 Q CB -0.263 28.567 28.738 0.153 0.000 0.898 83 Q HN 0.574 nan 8.270 nan 0.000 0.426 84 Q N -0.086 119.652 119.800 -0.103 0.000 2.119 84 Q HA -0.095 4.253 4.340 0.012 0.000 0.201 84 Q C 2.092 177.822 176.000 -0.450 0.000 0.972 84 Q CA 0.979 56.717 55.803 -0.108 0.000 0.847 84 Q CB -0.153 28.640 28.738 0.092 0.000 0.903 84 Q HN 0.393 nan 8.270 nan 0.000 0.433 85 L N 0.098 120.935 121.223 -0.642 0.000 2.017 85 L HA -0.181 4.166 4.340 0.012 0.000 0.208 85 L C 2.138 178.654 176.870 -0.590 0.000 1.073 85 L CA 0.947 55.126 54.840 -1.102 0.000 0.745 85 L CB -0.160 41.608 42.059 -0.484 0.000 0.894 85 L HN 0.039 nan 8.230 nan 0.000 0.432 86 V N 0.385 120.012 119.914 -0.479 0.000 2.287 86 V HA -0.320 3.808 4.120 0.012 0.000 0.248 86 V C 2.852 178.710 176.094 -0.392 0.000 1.053 86 V CA 1.752 63.731 62.300 -0.535 0.000 1.027 86 V CB -1.134 30.173 31.823 -0.860 0.000 0.646 86 V HN 0.627 nan 8.190 nan 0.000 0.447 87 A N -0.882 121.767 122.820 -0.285 0.000 1.883 87 A HA -0.304 4.024 4.320 0.012 0.000 0.217 87 A C 2.176 179.663 177.584 -0.161 0.000 1.186 87 A CA 2.309 54.245 52.037 -0.168 0.000 0.624 87 A CB -0.851 18.102 19.000 -0.078 0.000 0.822 87 A HN 0.676 nan 8.150 nan 0.000 0.444 88 Y N -1.102 118.971 120.300 -0.378 0.000 2.145 88 Y HA -0.255 4.301 4.550 0.011 0.000 0.286 88 Y C 2.071 177.776 175.900 -0.324 0.000 1.145 88 Y CA 2.042 59.927 58.100 -0.358 0.000 1.148 88 Y CB -0.382 37.728 38.460 -0.582 0.000 0.981 88 Y HN 0.384 nan 8.280 nan 0.000 0.507 89 Y N -0.594 119.620 120.300 -0.143 0.000 2.571 89 Y HA -0.113 4.445 4.550 0.013 0.000 0.294 89 Y C 2.350 178.075 175.900 -0.290 0.000 1.141 89 Y CA 0.877 58.851 58.100 -0.210 0.000 1.308 89 Y CB -0.053 38.266 38.460 -0.235 0.000 1.002 89 Y HN 0.079 nan 8.280 nan 0.000 0.551 90 S N -0.678 114.899 115.700 -0.205 0.000 2.527 90 S HA -0.028 4.449 4.470 0.012 0.000 0.222 90 S C 1.675 176.162 174.600 -0.189 0.000 0.985 90 S CA 0.581 58.658 58.200 -0.205 0.000 0.921 90 S CB 0.071 63.156 63.200 -0.192 0.000 0.772 90 S HN 0.325 nan 8.310 nan 0.000 0.529 91 K N 0.443 120.693 120.400 -0.249 0.000 2.399 91 K HA 0.223 4.550 4.320 0.012 0.000 0.196 91 K C -0.015 176.237 176.600 -0.581 0.000 1.117 91 K CA 0.472 56.531 56.287 -0.380 0.000 0.965 91 K CB 0.350 32.592 32.500 -0.430 0.000 0.983 91 K HN 0.433 nan 8.250 nan 0.000 0.531 92 H N -0.761 118.051 119.070 -0.430 0.000 2.609 92 H HA 0.369 4.931 4.556 0.011 0.000 0.344 92 H C 0.343 175.573 175.328 -0.163 0.000 1.040 92 H CA -0.251 55.587 56.048 -0.350 0.000 1.216 92 H CB 2.325 31.754 29.762 -0.554 0.000 1.529 92 H HN -0.037 nan 8.280 nan 0.000 0.519 93 A N 2.905 125.709 122.820 -0.027 0.000 1.897 93 A HA -0.113 4.215 4.320 0.012 0.000 0.215 93 A C 0.779 178.414 177.584 0.085 0.000 1.181 93 A CA 1.272 53.295 52.037 -0.022 0.000 0.620 93 A CB -0.096 18.841 19.000 -0.106 0.000 0.821 93 A HN 0.911 nan 8.150 nan 0.000 0.443 94 D N -2.021 118.450 120.400 0.118 0.000 3.899 94 D HA -0.229 4.418 4.640 0.012 0.000 0.146 94 D C 1.248 177.602 176.300 0.091 0.000 0.820 94 D CA 2.303 56.397 54.000 0.157 0.000 1.056 94 D CB -1.480 39.510 40.800 0.316 0.000 0.474 94 D HN 0.518 nan 8.370 nan 0.000 0.457 95 G N 0.052 108.901 108.800 0.081 0.000 3.042 95 G HA2 0.357 4.324 3.960 0.012 0.000 0.212 95 G HA3 0.357 4.324 3.960 0.012 0.000 0.212 95 G C 0.713 175.597 174.900 -0.027 0.000 1.166 95 G CA -0.090 45.033 45.100 0.037 0.000 0.767 95 G HN 0.299 nan 8.290 nan 0.000 0.546 96 L N 0.693 121.823 121.223 -0.155 0.000 2.464 96 L HA 0.083 4.430 4.340 0.012 0.000 0.264 96 L C 2.329 179.188 176.870 -0.018 0.000 1.199 96 L CA -0.837 53.824 54.840 -0.298 0.000 0.818 96 L CB 1.032 42.825 42.059 -0.444 0.000 1.102 96 L HN 0.295 nan 8.230 nan 0.000 0.473 97 C N -0.879 118.494 119.300 0.121 0.000 2.419 97 C HA -0.000 4.467 4.460 0.012 0.000 0.283 97 C C 0.860 175.954 174.990 0.173 0.000 1.373 97 C CA 0.124 59.236 59.018 0.158 0.000 1.781 97 C CB -1.273 26.580 27.740 0.189 0.000 1.886 97 C HN 0.846 nan 8.230 nan 0.000 0.520 98 H N 0.367 119.437 119.070 -0.000 0.000 3.043 98 H HA 0.302 4.865 4.556 0.012 0.000 0.317 98 H C -0.797 174.500 175.328 -0.052 0.000 1.321 98 H CA -0.447 55.595 56.048 -0.010 0.000 1.243 98 H CB 1.266 31.038 29.762 0.017 0.000 1.924 98 H HN 0.477 nan 8.280 nan 0.000 0.527 99 R N 3.059 123.400 120.500 -0.265 0.000 2.694 99 R HA 0.283 4.631 4.340 0.012 0.000 0.268 99 R C -0.378 175.947 176.300 0.042 0.000 1.061 99 R CA -0.480 55.548 56.100 -0.121 0.000 1.133 99 R CB 0.517 30.695 30.300 -0.202 0.000 1.020 99 R HN 0.274 nan 8.270 nan 0.000 0.475 100 L N 2.925 124.067 121.223 -0.136 0.000 2.410 100 L HA 0.076 4.423 4.340 0.012 0.000 0.273 100 L C 1.321 178.150 176.870 -0.067 0.000 1.152 100 L CA -0.063 54.613 54.840 -0.274 0.000 0.855 100 L CB 1.057 42.586 42.059 -0.883 0.000 1.129 100 L HN 1.040 nan 8.230 nan 0.000 0.463 101 T N -1.473 113.163 114.554 0.137 0.000 3.587 101 T HA 0.089 4.446 4.350 0.012 0.000 0.221 101 T C 0.663 175.527 174.700 0.273 0.000 0.921 101 T CA 0.148 62.348 62.100 0.167 0.000 1.426 101 T CB 0.527 69.474 68.868 0.131 0.000 1.340 101 T HN 0.489 nan 8.240 nan 0.000 0.423 102 T N 1.249 115.965 114.554 0.270 0.000 2.932 102 T HA 0.605 4.963 4.350 0.012 0.000 0.289 102 T C -0.688 174.028 174.700 0.027 0.000 1.039 102 T CA -0.711 61.508 62.100 0.198 0.000 1.024 102 T CB 1.492 70.415 68.868 0.092 0.000 1.090 102 T HN 0.317 nan 8.240 nan 0.000 0.496 103 V N 2.902 122.744 119.914 -0.119 0.000 2.655 103 V HA 0.151 4.279 4.120 0.012 0.000 0.300 103 V C 1.309 177.309 176.094 -0.157 0.000 1.044 103 V CA -0.688 61.398 62.300 -0.357 0.000 1.095 103 V CB 0.449 32.224 31.823 -0.081 0.000 0.952 103 V HN 1.088 nan 8.190 nan 0.000 0.485 104 C N 7.982 127.152 119.300 -0.218 0.000 2.642 104 C HA 0.254 4.721 4.460 0.012 0.000 0.420 104 C C -1.704 173.362 174.990 0.127 0.000 1.349 104 C CA -0.932 58.047 59.018 -0.066 0.000 1.821 104 C CB -0.129 27.507 27.740 -0.173 0.000 2.637 104 C HN 0.777 nan 8.230 nan 0.000 0.605 105 P HA 0.236 nan 4.420 nan 0.000 0.274 105 P C -0.042 177.345 177.300 0.145 0.000 1.231 105 P CA 0.087 63.243 63.100 0.094 0.000 0.790 105 P CB 0.540 32.270 31.700 0.049 0.000 0.951 106 T N 0.000 114.605 114.554 0.084 0.000 3.816 106 T HA 0.000 4.357 4.350 0.012 0.000 0.228 106 T CA 0.000 62.126 62.100 0.043 0.000 1.349 106 T CB 0.000 68.811 68.868 -0.095 0.000 0.612 106 T HN 0.000 nan 8.240 nan 0.000 0.658