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 1swq_1_D DATA FIRST_RESID 16 DATA SEQUENCE GITGTWYNQL GSTFIVTAGA DGALTGTYES XXXXAESRYV LTGRYDSAPA DATA SEQUENCE TDGSGTALGW TVAWKNNYRN AHSATTWSGQ YVGGAEARIN TQWLLTSGTT DATA SEQUENCE EANAAKSTLV GHDTFTKV 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 16 G HA2 0.000 nan 3.960 nan 0.000 0.244 16 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 16 G C 0.000 174.754 174.900 -0.243 0.000 0.946 16 G CA 0.000 45.027 45.100 -0.121 0.000 0.502 17 I N 1.883 122.127 120.570 -0.543 0.000 2.286 17 I HA -0.026 4.145 4.170 0.001 0.000 0.248 17 I C 1.457 177.545 176.117 -0.048 0.000 1.115 17 I CA 1.017 62.109 61.300 -0.347 0.000 1.392 17 I CB -0.216 37.432 38.000 -0.585 0.000 1.065 17 I HN -0.003 nan 8.210 nan 0.000 0.418 18 T N 1.408 115.855 114.554 -0.178 0.000 2.928 18 T HA 0.427 4.778 4.350 0.001 0.000 0.305 18 T C 0.361 174.955 174.700 -0.177 0.000 1.035 18 T CA 0.738 62.737 62.100 -0.167 0.000 1.145 18 T CB 0.777 69.547 68.868 -0.164 0.000 0.963 18 T HN 0.677 nan 8.240 nan 0.000 0.545 19 G N 2.486 111.145 108.800 -0.234 0.000 2.278 19 G HA2 0.158 4.118 3.960 0.001 0.000 0.265 19 G HA3 0.158 4.118 3.960 0.001 0.000 0.265 19 G C -0.861 173.771 174.900 -0.446 0.000 1.329 19 G CA -0.833 44.066 45.100 -0.335 0.000 1.017 19 G HN 0.735 nan 8.290 nan 0.000 0.472 20 T N 0.621 114.838 114.554 -0.562 0.000 2.794 20 T HA 0.634 4.984 4.350 0.001 0.000 0.280 20 T C -1.088 173.102 174.700 -0.850 0.000 0.987 20 T CA 0.168 61.903 62.100 -0.609 0.000 0.993 20 T CB 1.116 69.711 68.868 -0.455 0.000 0.939 20 T HN 0.484 nan 8.240 nan 0.000 0.449 21 W N 1.563 122.405 121.300 -0.764 0.000 2.882 21 W HA 0.668 5.332 4.660 0.007 0.000 0.345 21 W C -1.254 174.928 176.519 -0.563 0.000 1.125 21 W CA -0.898 56.143 57.345 -0.508 0.000 1.167 21 W CB 1.422 30.623 29.460 -0.431 0.000 1.431 21 W HN 0.560 nan 8.180 nan 0.000 0.543 22 Y N 1.789 122.382 120.300 0.488 0.000 2.512 22 Y HA 0.307 4.858 4.550 0.002 0.000 0.348 22 Y C 0.389 176.492 175.900 0.339 0.000 0.990 22 Y CA -1.380 56.927 58.100 0.345 0.000 1.033 22 Y CB 1.382 39.940 38.460 0.163 0.000 1.259 22 Y HN 0.404 nan 8.280 nan 0.000 0.461 23 N N 1.100 119.976 118.700 0.294 0.000 2.491 23 N HA 0.073 4.813 4.740 0.001 0.000 0.279 23 N C 0.722 176.269 175.510 0.061 0.000 1.236 23 N CA -0.595 52.402 53.050 -0.090 0.000 0.982 23 N CB 0.684 38.964 38.487 -0.346 0.000 1.194 23 N HN 0.784 nan 8.380 nan 0.000 0.582 24 Q N -0.208 119.597 119.800 0.008 0.000 2.291 24 Q HA -0.040 4.301 4.340 0.001 0.000 0.205 24 Q C 1.173 177.207 176.000 0.056 0.000 0.970 24 Q CA 1.322 57.154 55.803 0.047 0.000 0.876 24 Q CB -0.367 28.397 28.738 0.044 0.000 0.935 24 Q HN 0.702 nan 8.270 nan 0.000 0.455 25 L N -0.881 120.382 121.223 0.066 0.000 2.585 25 L HA 0.349 4.689 4.340 0.001 0.000 0.226 25 L C 1.291 178.209 176.870 0.080 0.000 1.113 25 L CA 0.499 55.380 54.840 0.069 0.000 0.876 25 L CB 0.256 42.359 42.059 0.074 0.000 1.072 25 L HN 0.476 nan 8.230 nan 0.000 0.468 26 G N -0.913 107.951 108.800 0.107 0.000 2.336 26 G HA2 -0.205 3.755 3.960 0.001 0.000 0.194 26 G HA3 -0.205 3.755 3.960 0.001 0.000 0.194 26 G C 0.289 175.285 174.900 0.159 0.000 0.999 26 G CA -0.141 45.025 45.100 0.111 0.000 0.669 26 G HN 0.207 nan 8.290 nan 0.000 0.482 27 S N 1.124 116.932 115.700 0.180 0.000 2.585 27 S HA 0.595 5.065 4.470 0.001 0.000 0.273 27 S C 0.230 174.901 174.600 0.118 0.000 1.339 27 S CA 0.634 58.925 58.200 0.152 0.000 1.028 27 S CB 1.383 64.733 63.200 0.251 0.000 0.906 27 S HN 0.471 nan 8.310 nan 0.000 0.528 28 T N 3.030 117.550 114.554 -0.056 0.000 2.841 28 T HA 0.545 4.896 4.350 0.001 0.000 0.283 28 T C -0.941 173.576 174.700 -0.304 0.000 1.000 28 T CA -0.458 61.580 62.100 -0.104 0.000 0.977 28 T CB 0.711 69.556 68.868 -0.038 0.000 0.979 28 T HN 0.476 nan 8.240 nan 0.000 0.446 29 F N 4.387 124.095 119.950 -0.403 0.000 2.499 29 F HA 0.642 5.170 4.527 0.002 0.000 0.333 29 F C -1.443 174.172 175.800 -0.309 0.000 1.138 29 F CA -1.716 56.018 58.000 -0.443 0.000 0.945 29 F CB 0.769 39.461 39.000 -0.514 0.000 1.181 29 F HN 0.296 nan 8.300 nan 0.000 0.435 30 I N 7.834 128.203 120.570 -0.336 0.000 2.306 30 I HA 0.389 4.560 4.170 0.001 0.000 0.288 30 I C -0.378 175.536 176.117 -0.338 0.000 1.036 30 I CA -0.769 60.317 61.300 -0.356 0.000 1.221 30 I CB 0.671 38.551 38.000 -0.200 0.000 1.385 30 I HN 0.473 nan 8.210 nan 0.000 0.472 31 V N 3.307 122.950 119.914 -0.452 0.000 2.815 31 V HA 0.687 4.808 4.120 0.001 0.000 0.314 31 V C 0.213 176.166 176.094 -0.235 0.000 1.064 31 V CA -0.561 61.538 62.300 -0.335 0.000 0.952 31 V CB 1.877 33.456 31.823 -0.406 0.000 1.020 31 V HN 0.696 nan 8.190 nan 0.000 0.439 32 T N 2.686 117.135 114.554 -0.174 0.000 2.815 32 T HA 0.683 5.034 4.350 0.001 0.000 0.289 32 T C 0.015 174.633 174.700 -0.136 0.000 1.000 32 T CA -0.109 61.908 62.100 -0.138 0.000 0.958 32 T CB 1.358 70.174 68.868 -0.087 0.000 0.944 32 T HN 1.166 nan 8.240 nan 0.000 0.442 33 A N 3.040 125.745 122.820 -0.190 0.000 2.302 33 A HA 0.703 5.024 4.320 0.001 0.000 0.295 33 A C 0.836 178.411 177.584 -0.015 0.000 1.235 33 A CA -0.568 51.322 52.037 -0.246 0.000 0.876 33 A CB 0.047 18.695 19.000 -0.587 0.000 1.133 33 A HN 0.913 nan 8.150 nan 0.000 0.533 34 G N 0.503 109.393 108.800 0.148 0.000 2.476 34 G HA2 0.486 4.446 3.960 0.001 0.000 0.286 34 G HA3 0.486 4.446 3.960 0.001 0.000 0.286 34 G C 1.032 176.045 174.900 0.188 0.000 1.177 34 G CA 0.084 45.265 45.100 0.136 0.000 0.870 34 G HN 1.212 nan 8.290 nan 0.000 0.528 35 A N 0.376 123.254 122.820 0.097 0.000 1.978 35 A HA -0.023 4.298 4.320 0.001 0.000 0.220 35 A C 1.484 179.087 177.584 0.031 0.000 1.170 35 A CA 1.784 53.865 52.037 0.073 0.000 0.636 35 A CB -0.047 18.976 19.000 0.037 0.000 0.810 35 A HN 0.475 nan 8.150 nan 0.000 0.448 36 D N -1.819 118.589 120.400 0.013 0.000 3.035 36 D HA 0.409 5.049 4.640 0.001 0.000 0.290 36 D C 0.919 177.163 176.300 -0.094 0.000 1.360 36 D CA 0.691 54.664 54.000 -0.044 0.000 0.862 36 D CB -0.332 40.451 40.800 -0.028 0.000 1.078 36 D HN 0.468 nan 8.370 nan 0.000 0.487 37 G N 0.059 108.750 108.800 -0.180 0.000 2.176 37 G HA2 -0.182 3.779 3.960 0.001 0.000 0.253 37 G HA3 -0.182 3.779 3.960 0.001 0.000 0.253 37 G C 0.576 175.482 174.900 0.010 0.000 0.979 37 G CA 0.028 44.885 45.100 -0.404 0.000 0.641 37 G HN 0.670 nan 8.290 nan 0.000 0.530 38 A N 0.102 123.011 122.820 0.147 0.000 2.354 38 A HA 0.741 5.061 4.320 0.001 0.000 0.269 38 A C -0.120 177.602 177.584 0.231 0.000 1.109 38 A CA -0.069 52.067 52.037 0.165 0.000 0.800 38 A CB 0.728 19.782 19.000 0.090 0.000 1.045 38 A HN 0.777 nan 8.150 nan 0.000 0.489 39 L N 2.716 124.039 121.223 0.167 0.000 2.287 39 L HA 0.603 4.944 4.340 0.001 0.000 0.287 39 L C 0.609 177.497 176.870 0.030 0.000 1.022 39 L CA 0.365 55.249 54.840 0.072 0.000 0.814 39 L CB 1.225 43.341 42.059 0.095 0.000 1.217 39 L HN 0.910 nan 8.230 nan 0.000 0.420 40 T N 0.058 114.602 114.554 -0.017 0.000 2.906 40 T HA 1.003 5.353 4.350 0.001 0.000 0.295 40 T C -0.139 174.527 174.700 -0.057 0.000 1.061 40 T CA -0.305 61.782 62.100 -0.021 0.000 1.000 40 T CB 2.443 71.305 68.868 -0.010 0.000 1.103 40 T HN 0.908 nan 8.240 nan 0.000 0.486 41 G N 0.541 109.316 108.800 -0.041 0.000 2.344 41 G HA2 0.520 4.480 3.960 0.001 0.000 0.282 41 G HA3 0.520 4.480 3.960 0.001 0.000 0.282 41 G C -0.866 174.029 174.900 -0.008 0.000 1.281 41 G CA -0.118 44.950 45.100 -0.053 0.000 0.877 41 G HN 1.594 nan 8.290 nan 0.000 0.494 42 T N -2.524 112.033 114.554 0.005 0.000 2.893 42 T HA 0.670 5.020 4.350 0.001 0.000 0.293 42 T C -1.612 173.165 174.700 0.128 0.000 1.027 42 T CA -0.569 61.573 62.100 0.070 0.000 0.988 42 T CB 2.147 71.041 68.868 0.044 0.000 1.043 42 T HN 0.963 nan 8.240 nan 0.000 0.461 43 Y N 1.756 122.119 120.300 0.104 0.000 2.331 43 Y HA 0.457 5.008 4.550 0.002 0.000 0.338 43 Y C -0.092 175.991 175.900 0.306 0.000 0.976 43 Y CA -0.647 57.563 58.100 0.184 0.000 1.137 43 Y CB 1.251 39.803 38.460 0.153 0.000 1.172 43 Y HN 0.716 nan 8.280 nan 0.000 0.478 44 E N 4.151 124.394 120.200 0.072 0.000 2.145 44 E HA 0.333 4.683 4.350 0.001 0.000 0.262 44 E C -0.552 176.175 176.600 0.211 0.000 0.883 44 E CA -0.638 55.883 56.400 0.203 0.000 0.748 44 E CB 1.417 31.169 29.700 0.088 0.000 1.140 44 E HN 0.524 nan 8.360 nan 0.000 0.417 51 E N 1.794 121.675 120.200 -0.531 0.000 2.333 51 E HA -0.112 4.239 4.350 0.001 0.000 0.198 51 E C 1.388 177.872 176.600 -0.194 0.000 1.007 51 E CA 1.705 57.756 56.400 -0.581 0.000 0.845 51 E CB -0.461 28.889 29.700 -0.585 0.000 0.766 51 E HN 0.807 nan 8.360 nan 0.000 0.507 52 S N -0.113 115.523 115.700 -0.107 0.000 2.572 52 S HA 0.200 4.671 4.470 0.001 0.000 0.228 52 S C 0.627 175.296 174.600 0.115 0.000 0.963 52 S CA -0.672 57.584 58.200 0.094 0.000 0.939 52 S CB 0.052 63.340 63.200 0.146 0.000 0.804 52 S HN 0.016 nan 8.310 nan 0.000 0.480 53 R N 0.529 120.946 120.500 -0.138 0.000 2.368 53 R HA 0.609 4.950 4.340 0.001 0.000 0.302 53 R C -1.722 174.423 176.300 -0.258 0.000 1.002 53 R CA -0.414 55.665 56.100 -0.035 0.000 0.929 53 R CB 0.631 30.930 30.300 -0.002 0.000 1.073 53 R HN 0.380 nan 8.270 nan 0.000 0.464 54 Y N 1.352 121.771 120.300 0.198 0.000 2.534 54 Y HA 0.304 4.855 4.550 0.002 0.000 0.345 54 Y C -0.399 175.539 175.900 0.062 0.000 1.031 54 Y CA -1.014 57.160 58.100 0.123 0.000 1.022 54 Y CB 1.767 40.276 38.460 0.082 0.000 1.292 54 Y HN 0.160 nan 8.280 nan 0.000 0.459 55 V N 4.226 124.238 119.914 0.163 0.000 2.614 55 V HA 0.277 4.398 4.120 0.001 0.000 0.291 55 V C -0.199 175.928 176.094 0.055 0.000 1.049 55 V CA -0.350 62.001 62.300 0.085 0.000 1.038 55 V CB 0.556 32.410 31.823 0.051 0.000 0.980 55 V HN 0.572 nan 8.190 nan 0.000 0.481 56 L N 2.967 124.218 121.223 0.046 0.000 2.333 56 L HA 1.011 5.352 4.340 0.001 0.000 0.269 56 L C -0.338 176.556 176.870 0.040 0.000 1.010 56 L CA -0.085 54.778 54.840 0.039 0.000 0.818 56 L CB 2.277 44.328 42.059 -0.013 0.000 1.306 56 L HN 0.533 nan 8.230 nan 0.000 0.430 57 T N 0.580 115.187 114.554 0.088 0.000 2.923 57 T HA 0.881 5.232 4.350 0.001 0.000 0.311 57 T C -0.489 174.303 174.700 0.154 0.000 1.183 57 T CA 0.125 62.278 62.100 0.088 0.000 1.020 57 T CB 1.495 70.398 68.868 0.059 0.000 1.165 57 T HN 1.334 nan 8.240 nan 0.000 0.482 58 G N 2.599 111.487 108.800 0.147 0.000 2.494 58 G HA2 0.657 4.617 3.960 0.001 0.000 0.308 58 G HA3 0.657 4.617 3.960 0.001 0.000 0.308 58 G C -2.044 172.959 174.900 0.172 0.000 1.263 58 G CA -0.704 44.510 45.100 0.189 0.000 0.840 58 G HN 0.700 nan 8.290 nan 0.000 0.479 59 R N -1.277 119.343 120.500 0.200 0.000 2.799 59 R HA 0.675 5.016 4.340 0.001 0.000 0.270 59 R C -1.576 174.895 176.300 0.285 0.000 1.010 59 R CA -0.661 55.554 56.100 0.192 0.000 0.916 59 R CB 1.574 31.930 30.300 0.094 0.000 1.228 59 R HN 0.970 nan 8.270 nan 0.000 0.469 60 Y N -2.340 117.994 120.300 0.056 0.000 2.625 60 Y HA 0.433 4.985 4.550 0.004 0.000 0.338 60 Y C -1.005 174.920 175.900 0.043 0.000 1.123 60 Y CA -1.519 56.615 58.100 0.057 0.000 1.046 60 Y CB 1.003 39.490 38.460 0.045 0.000 1.299 60 Y HN 0.423 nan 8.280 nan 0.000 0.464 61 D N 1.304 121.705 120.400 0.002 0.000 2.344 61 D HA 0.164 4.804 4.640 0.001 0.000 0.253 61 D C 0.629 176.828 176.300 -0.170 0.000 1.255 61 D CA 0.503 54.451 54.000 -0.087 0.000 0.894 61 D CB 0.971 41.796 40.800 0.041 0.000 1.067 61 D HN 0.682 nan 8.370 nan 0.000 0.492 62 S N 2.297 117.759 115.700 -0.397 0.000 2.558 62 S HA 0.218 4.689 4.470 0.001 0.000 0.217 62 S C 0.868 175.438 174.600 -0.050 0.000 0.975 62 S CA -0.126 57.884 58.200 -0.317 0.000 0.912 62 S CB 0.404 63.366 63.200 -0.397 0.000 0.776 62 S HN 0.459 nan 8.310 nan 0.000 0.526 63 A N 2.625 125.424 122.820 -0.035 0.000 3.216 63 A HA 0.615 4.936 4.320 0.001 0.000 0.321 63 A C -2.587 175.016 177.584 0.031 0.000 1.042 63 A CA -1.286 50.757 52.037 0.011 0.000 0.838 63 A CB 0.446 19.443 19.000 -0.004 0.000 1.136 63 A HN 0.333 nan 8.150 nan 0.000 0.483 64 P HA 0.463 nan 4.420 nan 0.000 0.277 64 P C 0.362 177.698 177.300 0.060 0.000 1.276 64 P CA -0.191 62.953 63.100 0.073 0.000 0.788 64 P CB 0.669 32.439 31.700 0.116 0.000 1.114 65 A N 0.332 123.187 122.820 0.058 0.000 2.498 65 A HA 0.286 4.606 4.320 0.001 0.000 0.239 65 A C 1.124 178.740 177.584 0.053 0.000 1.068 65 A CA 0.528 52.593 52.037 0.048 0.000 0.766 65 A CB -0.764 18.263 19.000 0.045 0.000 1.003 65 A HN 0.647 nan 8.150 nan 0.000 0.497 66 T N -1.525 113.054 114.554 0.043 0.000 3.214 66 T HA 0.188 4.539 4.350 0.001 0.000 0.264 66 T C 0.152 174.874 174.700 0.036 0.000 1.012 66 T CA 0.428 62.554 62.100 0.043 0.000 0.901 66 T CB -0.223 68.667 68.868 0.037 0.000 1.070 66 T HN 0.679 nan 8.240 nan 0.000 0.561 67 D N 0.213 120.634 120.400 0.035 0.000 2.349 67 D HA 0.278 4.919 4.640 0.001 0.000 0.214 67 D C 1.637 177.955 176.300 0.029 0.000 1.063 67 D CA 0.360 54.377 54.000 0.029 0.000 0.847 67 D CB -0.374 40.442 40.800 0.025 0.000 0.933 67 D HN 0.534 nan 8.370 nan 0.000 0.513 68 G N -0.371 108.450 108.800 0.034 0.000 2.201 68 G HA2 -0.236 3.724 3.960 0.001 0.000 0.212 68 G HA3 -0.236 3.724 3.960 0.001 0.000 0.212 68 G C 0.339 175.258 174.900 0.032 0.000 0.994 68 G CA 0.063 45.182 45.100 0.030 0.000 0.644 68 G HN 0.381 nan 8.290 nan 0.000 0.508 69 S N 0.660 116.383 115.700 0.038 0.000 2.579 69 S HA 0.555 5.026 4.470 0.001 0.000 0.275 69 S C 1.153 175.786 174.600 0.055 0.000 1.345 69 S CA 0.154 58.380 58.200 0.042 0.000 1.031 69 S CB 1.361 64.588 63.200 0.045 0.000 0.892 69 S HN 1.242 nan 8.310 nan 0.000 0.529 70 G N 0.696 109.529 108.800 0.055 0.000 2.621 70 G HA2 0.427 4.387 3.960 0.001 0.000 0.271 70 G HA3 0.427 4.387 3.960 0.001 0.000 0.271 70 G C -0.643 174.336 174.900 0.132 0.000 1.236 70 G CA -0.555 44.591 45.100 0.077 0.000 0.958 70 G HN 0.590 nan 8.290 nan 0.000 0.512 71 T N 0.746 115.427 114.554 0.210 0.000 2.743 71 T HA 0.546 4.897 4.350 0.001 0.000 0.292 71 T C 0.549 175.381 174.700 0.220 0.000 0.972 71 T CA -0.040 62.206 62.100 0.243 0.000 0.967 71 T CB 1.191 70.268 68.868 0.348 0.000 0.926 71 T HN 0.801 nan 8.240 nan 0.000 0.459 72 A N 4.096 127.017 122.820 0.168 0.000 2.477 72 A HA 0.631 4.952 4.320 0.001 0.000 0.246 72 A C -0.206 177.487 177.584 0.182 0.000 1.078 72 A CA -0.278 51.846 52.037 0.144 0.000 0.770 72 A CB -0.415 18.643 19.000 0.097 0.000 1.011 72 A HN 0.789 nan 8.150 nan 0.000 0.494 73 L N -0.308 121.020 121.223 0.175 0.000 2.600 73 L HA 1.023 5.364 4.340 0.001 0.000 0.257 73 L C -0.088 176.886 176.870 0.172 0.000 1.048 73 L CA -0.181 54.791 54.840 0.220 0.000 0.869 73 L CB 1.226 43.449 42.059 0.273 0.000 1.482 73 L HN 1.051 nan 8.230 nan 0.000 0.408 74 G N -1.170 107.755 108.800 0.208 0.000 2.698 74 G HA2 0.702 4.663 3.960 0.001 0.000 0.293 74 G HA3 0.702 4.663 3.960 0.001 0.000 0.293 74 G C -2.486 172.579 174.900 0.276 0.000 1.437 74 G CA -0.241 44.933 45.100 0.124 0.000 0.852 74 G HN 1.366 nan 8.290 nan 0.000 0.499 75 W N -0.438 120.892 121.300 0.050 0.000 3.146 75 W HA 0.779 5.440 4.660 0.002 0.000 0.319 75 W C -1.132 175.451 176.519 0.106 0.000 1.258 75 W CA -1.248 56.108 57.345 0.017 0.000 1.189 75 W CB 0.970 30.364 29.460 -0.110 0.000 1.412 75 W HN 0.601 nan 8.180 nan 0.000 0.567 76 T N 1.883 116.610 114.554 0.289 0.000 2.876 76 T HA 0.635 4.985 4.350 0.001 0.000 0.289 76 T C -1.396 173.387 174.700 0.138 0.000 1.014 76 T CA -0.677 61.510 62.100 0.145 0.000 0.986 76 T CB 1.872 70.762 68.868 0.037 0.000 1.021 76 T HN 0.445 nan 8.240 nan 0.000 0.458 77 V N 2.155 122.056 119.914 -0.020 0.000 2.444 77 V HA 0.734 4.854 4.120 0.001 0.000 0.294 77 V C -0.024 175.697 176.094 -0.622 0.000 1.022 77 V CA -0.944 61.135 62.300 -0.369 0.000 0.850 77 V CB 1.499 32.908 31.823 -0.690 0.000 0.992 77 V HN 1.118 nan 8.190 nan 0.000 0.426 78 A N 3.967 126.517 122.820 -0.449 0.000 2.290 78 A HA 0.585 4.905 4.320 0.001 0.000 0.310 78 A C -0.530 176.791 177.584 -0.438 0.000 1.202 78 A CA -0.445 51.368 52.037 -0.373 0.000 0.837 78 A CB 0.301 19.228 19.000 -0.122 0.000 1.139 78 A HN 0.949 nan 8.150 nan 0.000 0.509 79 W N 2.505 123.739 121.300 -0.109 0.000 2.136 79 W HA 0.300 4.961 4.660 0.002 0.000 0.436 79 W C 0.764 177.313 176.519 0.049 0.000 0.624 79 W CA -0.012 57.187 57.345 -0.242 0.000 2.276 79 W CB 0.214 29.479 29.460 -0.324 0.000 1.277 79 W HN 0.527 nan 8.180 nan 0.000 0.595 80 K N 2.581 123.166 120.400 0.309 0.000 2.376 80 K HA 0.207 4.528 4.320 0.001 0.000 0.257 80 K C -0.396 176.401 176.600 0.328 0.000 0.939 80 K CA -0.429 56.030 56.287 0.287 0.000 0.809 80 K CB 0.930 33.505 32.500 0.124 0.000 1.121 80 K HN 0.168 nan 8.250 nan 0.000 0.425 81 N N 1.623 120.464 118.700 0.235 0.000 3.283 81 N HA 0.218 4.959 4.740 0.001 0.000 0.338 81 N C 0.089 175.578 175.510 -0.035 0.000 1.517 81 N CA -0.621 52.456 53.050 0.045 0.000 0.733 81 N CB 0.030 38.431 38.487 -0.143 0.000 1.797 81 N HN 0.316 nan 8.380 nan 0.000 0.637 82 N N -1.208 117.367 118.700 -0.208 0.000 2.459 82 N HA -0.009 4.732 4.740 0.001 0.000 0.181 82 N C 0.323 175.554 175.510 -0.463 0.000 1.046 82 N CA 1.025 53.831 53.050 -0.408 0.000 0.904 82 N CB -0.216 37.897 38.487 -0.623 0.000 0.964 82 N HN 0.535 nan 8.380 nan 0.000 0.444 83 Y N -0.134 120.156 120.300 -0.016 0.000 2.535 83 Y HA 0.333 4.883 4.550 0.000 0.000 0.266 83 Y C 0.490 176.404 175.900 0.023 0.000 1.088 83 Y CA -0.256 57.843 58.100 -0.001 0.000 1.285 83 Y CB 0.509 38.961 38.460 -0.014 0.000 1.166 83 Y HN -0.187 nan 8.280 nan 0.000 0.525 84 R N 0.142 120.768 120.500 0.210 0.000 2.771 84 R HA 0.475 4.815 4.340 0.001 0.000 0.274 84 R C -1.585 174.809 176.300 0.156 0.000 0.987 84 R CA -0.941 55.265 56.100 0.177 0.000 0.908 84 R CB 1.306 31.743 30.300 0.229 0.000 1.213 84 R HN -0.194 nan 8.270 nan 0.000 0.468 85 N N 0.310 119.039 118.700 0.049 0.000 2.558 85 N HA 0.286 5.026 4.740 0.001 0.000 0.285 85 N C -0.686 174.693 175.510 -0.219 0.000 1.112 85 N CA -0.335 52.663 53.050 -0.087 0.000 0.857 85 N CB 2.060 40.399 38.487 -0.247 0.000 1.376 85 N HN 0.770 nan 8.380 nan 0.000 0.526 86 A N 2.056 124.840 122.820 -0.060 0.000 2.208 86 A HA 0.070 4.391 4.320 0.001 0.000 0.209 86 A C 0.124 177.716 177.584 0.013 0.000 1.161 86 A CA 0.369 52.386 52.037 -0.033 0.000 0.782 86 A CB -0.569 18.436 19.000 0.008 0.000 0.816 86 A HN 0.818 nan 8.150 nan 0.000 0.477 87 H N 0.307 119.441 119.070 0.106 0.000 2.677 87 H HA -0.148 4.408 4.556 0.000 0.000 0.321 87 H C 0.074 175.448 175.328 0.076 0.000 1.171 87 H CA 0.904 56.999 56.048 0.078 0.000 1.139 87 H CB -2.241 27.552 29.762 0.052 0.000 1.515 87 H HN 0.769 nan 8.280 nan 0.000 0.423 88 S N -1.762 114.053 115.700 0.192 0.000 2.643 88 S HA 0.931 5.401 4.470 0.001 0.000 0.270 88 S C -0.684 174.037 174.600 0.202 0.000 1.166 88 S CA -0.526 57.779 58.200 0.175 0.000 0.815 88 S CB 3.024 66.314 63.200 0.149 0.000 1.139 88 S HN 0.919 nan 8.310 nan 0.000 0.472 89 A N 0.405 123.303 122.820 0.131 0.000 2.520 89 A HA 0.818 5.139 4.320 0.001 0.000 0.298 89 A C -0.714 176.850 177.584 -0.033 0.000 1.051 89 A CA -0.667 51.362 52.037 -0.014 0.000 0.690 89 A CB 1.705 20.667 19.000 -0.063 0.000 1.281 89 A HN 0.772 nan 8.150 nan 0.000 0.402 90 T N 2.098 116.554 114.554 -0.162 0.000 2.797 90 T HA 0.693 5.044 4.350 0.001 0.000 0.279 90 T C 0.015 174.450 174.700 -0.442 0.000 0.991 90 T CA 0.006 61.879 62.100 -0.379 0.000 0.979 90 T CB 1.250 69.702 68.868 -0.694 0.000 0.943 90 T HN 1.027 nan 8.240 nan 0.000 0.444 91 T N 0.588 114.903 114.554 -0.399 0.000 2.829 91 T HA 0.639 4.990 4.350 0.001 0.000 0.280 91 T C -0.919 173.541 174.700 -0.400 0.000 0.999 91 T CA -0.886 61.043 62.100 -0.284 0.000 0.983 91 T CB 1.146 69.930 68.868 -0.139 0.000 0.968 91 T HN 0.542 nan 8.240 nan 0.000 0.446 92 W N 1.595 122.554 121.300 -0.567 0.000 2.529 92 W HA 0.588 5.246 4.660 -0.005 0.000 0.321 92 W C -0.004 176.198 176.519 -0.529 0.000 1.047 92 W CA -0.918 56.045 57.345 -0.637 0.000 1.216 92 W CB 2.233 30.886 29.460 -1.344 0.000 1.357 92 W HN 0.735 nan 8.180 nan 0.000 0.489 93 S N 1.923 117.575 115.700 -0.080 0.000 2.594 93 S HA 0.874 5.345 4.470 0.001 0.000 0.296 93 S C -0.218 174.391 174.600 0.015 0.000 1.124 93 S CA 0.018 58.194 58.200 -0.039 0.000 1.011 93 S CB 1.378 64.563 63.200 -0.025 0.000 1.016 93 S HN 0.782 nan 8.310 nan 0.000 0.485 94 G N 2.819 111.646 108.800 0.045 0.000 2.450 94 G HA2 0.557 4.518 3.960 0.001 0.000 0.273 94 G HA3 0.557 4.518 3.960 0.001 0.000 0.273 94 G C -2.165 172.803 174.900 0.113 0.000 1.221 94 G CA -0.639 44.513 45.100 0.086 0.000 0.900 94 G HN 0.917 nan 8.290 nan 0.000 0.483 95 Q N -1.313 118.566 119.800 0.132 0.000 2.391 95 Q HA 0.582 4.922 4.340 0.001 0.000 0.279 95 Q C -1.877 174.222 176.000 0.165 0.000 1.028 95 Q CA -1.066 54.826 55.803 0.150 0.000 0.836 95 Q CB 2.576 31.382 28.738 0.113 0.000 1.414 95 Q HN 0.809 nan 8.270 nan 0.000 0.397 96 Y N 1.490 121.826 120.300 0.060 0.000 2.316 96 Y HA 0.531 5.080 4.550 -0.002 0.000 0.331 96 Y C -1.276 174.672 175.900 0.080 0.000 1.083 96 Y CA -0.565 57.556 58.100 0.035 0.000 1.206 96 Y CB 1.307 39.775 38.460 0.013 0.000 1.195 96 Y HN 0.481 nan 8.280 nan 0.000 0.497 97 V N 7.661 127.249 119.914 -0.543 0.000 2.284 97 V HA 0.415 4.536 4.120 0.001 0.000 0.274 97 V C 0.752 176.426 176.094 -0.699 0.000 1.023 97 V CA -0.531 61.492 62.300 -0.461 0.000 0.808 97 V CB 0.508 32.238 31.823 -0.156 0.000 1.035 97 V HN 1.099 nan 8.190 nan 0.000 0.445 98 G N 2.640 110.924 108.800 -0.860 0.000 2.699 98 G HA2 0.583 4.544 3.960 0.001 0.000 0.246 98 G HA3 0.583 4.544 3.960 0.001 0.000 0.246 98 G C 0.329 175.160 174.900 -0.116 0.000 1.219 98 G CA 0.623 45.495 45.100 -0.380 0.000 0.866 98 G HN 1.372 nan 8.290 nan 0.000 0.572 99 G N -1.765 107.034 108.800 -0.001 0.000 2.359 99 G HA2 0.537 4.498 3.960 0.001 0.000 0.293 99 G HA3 0.537 4.498 3.960 0.001 0.000 0.293 99 G C 0.748 175.668 174.900 0.033 0.000 1.300 99 G CA 0.439 45.547 45.100 0.013 0.000 0.888 99 G HN 1.494 nan 8.290 nan 0.000 0.541 100 A N -0.657 122.180 122.820 0.027 0.000 1.859 100 A HA 0.040 4.361 4.320 0.001 0.000 0.218 100 A C 1.222 178.827 177.584 0.036 0.000 1.209 100 A CA 2.302 54.355 52.037 0.028 0.000 0.639 100 A CB -0.375 18.639 19.000 0.023 0.000 0.835 100 A HN 0.562 nan 8.150 nan 0.000 0.450 101 E N 0.596 120.822 120.200 0.043 0.000 2.206 101 E HA 0.466 4.816 4.350 0.001 0.000 0.244 101 E C -0.421 176.230 176.600 0.085 0.000 1.055 101 E CA -0.201 56.239 56.400 0.066 0.000 0.970 101 E CB 0.301 30.042 29.700 0.068 0.000 1.256 101 E HN 0.509 nan 8.360 nan 0.000 0.456 102 A N 4.144 127.025 122.820 0.101 0.000 2.567 102 A HA 0.108 4.429 4.320 0.001 0.000 0.240 102 A C 0.512 178.282 177.584 0.309 0.000 1.053 102 A CA 0.309 52.429 52.037 0.138 0.000 0.755 102 A CB 0.201 19.346 19.000 0.242 0.000 0.978 102 A HN 0.587 nan 8.150 nan 0.000 0.507 103 R N 1.606 122.228 120.500 0.203 0.000 2.752 103 R HA 0.639 4.980 4.340 0.001 0.000 0.271 103 R C -2.052 174.311 176.300 0.105 0.000 1.026 103 R CA -0.821 55.475 56.100 0.327 0.000 0.901 103 R CB 0.469 30.922 30.300 0.254 0.000 1.243 103 R HN 0.493 nan 8.270 nan 0.000 0.463 104 I N 2.043 122.666 120.570 0.088 0.000 2.410 104 I HA 0.336 4.507 4.170 0.001 0.000 0.286 104 I C -0.502 175.786 176.117 0.285 0.000 1.009 104 I CA -0.836 60.519 61.300 0.092 0.000 1.111 104 I CB 1.807 39.750 38.000 -0.095 0.000 1.262 104 I HN 0.347 nan 8.210 nan 0.000 0.443 105 N N 5.362 124.191 118.700 0.215 0.000 2.425 105 N HA 0.440 5.180 4.740 0.001 0.000 0.268 105 N C -0.355 175.296 175.510 0.235 0.000 0.991 105 N CA -0.192 52.992 53.050 0.224 0.000 0.931 105 N CB 2.176 40.747 38.487 0.139 0.000 1.130 105 N HN 0.651 nan 8.380 nan 0.000 0.493 106 T N -1.041 113.698 114.554 0.309 0.000 2.887 106 T HA 0.483 4.833 4.350 0.001 0.000 0.292 106 T C -0.680 174.159 174.700 0.231 0.000 1.087 106 T CA -0.908 61.359 62.100 0.278 0.000 1.009 106 T CB 2.145 71.259 68.868 0.410 0.000 1.203 106 T HN 0.297 nan 8.240 nan 0.000 0.518 107 Q N 0.810 120.686 119.800 0.126 0.000 2.365 107 Q HA 0.516 4.856 4.340 0.001 0.000 0.269 107 Q C -1.105 174.877 176.000 -0.031 0.000 1.061 107 Q CA -0.940 54.855 55.803 -0.014 0.000 0.816 107 Q CB 2.638 31.332 28.738 -0.074 0.000 1.325 107 Q HN 0.885 nan 8.270 nan 0.000 0.446 108 W N 1.706 122.906 121.300 -0.167 0.000 2.962 108 W HA 0.761 5.419 4.660 -0.002 0.000 0.341 108 W C -2.066 174.263 176.519 -0.317 0.000 1.155 108 W CA -1.124 55.971 57.345 -0.416 0.000 1.165 108 W CB 0.831 29.770 29.460 -0.868 0.000 1.435 108 W HN 0.437 nan 8.180 nan 0.000 0.546 109 L N 3.622 124.893 121.223 0.081 0.000 2.381 109 L HA 0.435 4.775 4.340 0.001 0.000 0.274 109 L C -0.958 175.958 176.870 0.078 0.000 0.988 109 L CA -1.025 53.866 54.840 0.085 0.000 0.824 109 L CB 1.884 43.926 42.059 -0.029 0.000 1.263 109 L HN 0.281 nan 8.230 nan 0.000 0.410 110 L N 2.969 124.293 121.223 0.168 0.000 2.316 110 L HA 0.606 4.947 4.340 0.001 0.000 0.280 110 L C -0.433 176.460 176.870 0.038 0.000 1.006 110 L CA 0.232 55.092 54.840 0.033 0.000 0.836 110 L CB 1.532 43.571 42.059 -0.032 0.000 1.221 110 L HN 0.490 nan 8.230 nan 0.000 0.418 111 T N 3.210 117.775 114.554 0.017 0.000 2.824 111 T HA 0.618 4.969 4.350 0.001 0.000 0.280 111 T C -0.184 174.538 174.700 0.036 0.000 0.995 111 T CA -0.424 61.688 62.100 0.021 0.000 1.009 111 T CB 1.179 70.053 68.868 0.009 0.000 0.955 111 T HN 0.660 nan 8.240 nan 0.000 0.452 112 S N 1.345 117.065 115.700 0.033 0.000 2.509 112 S HA 0.618 5.088 4.470 0.001 0.000 0.297 112 S C 0.702 175.327 174.600 0.042 0.000 1.118 112 S CA -0.962 57.267 58.200 0.048 0.000 1.074 112 S CB 1.481 64.704 63.200 0.038 0.000 1.038 112 S HN 0.918 nan 8.310 nan 0.000 0.498 113 G N 2.227 111.062 108.800 0.057 0.000 2.335 113 G HA2 0.423 4.383 3.960 0.001 0.000 0.268 113 G HA3 0.423 4.383 3.960 0.001 0.000 0.268 113 G C 0.165 175.070 174.900 0.009 0.000 1.228 113 G CA -0.143 44.974 45.100 0.029 0.000 0.968 113 G HN 0.702 nan 8.290 nan 0.000 0.459 114 T N -0.451 114.102 114.554 -0.001 0.000 2.901 114 T HA 0.743 5.093 4.350 0.001 0.000 0.293 114 T C 0.529 175.221 174.700 -0.013 0.000 1.084 114 T CA -0.182 61.914 62.100 -0.006 0.000 1.008 114 T CB 1.699 70.567 68.868 -0.000 0.000 1.170 114 T HN 0.705 nan 8.240 nan 0.000 0.509 115 T N -0.068 114.479 114.554 -0.013 0.000 2.788 115 T HA 0.367 4.718 4.350 0.001 0.000 0.287 115 T C 0.896 175.591 174.700 -0.009 0.000 1.007 115 T CA -0.512 61.580 62.100 -0.013 0.000 1.005 115 T CB 0.494 69.354 68.868 -0.013 0.000 1.012 115 T HN 0.576 nan 8.240 nan 0.000 0.530 116 E N 0.522 120.717 120.200 -0.008 0.000 2.204 116 E HA 0.047 4.398 4.350 0.001 0.000 0.194 116 E C 2.298 178.894 176.600 -0.006 0.000 0.989 116 E CA 1.260 57.656 56.400 -0.007 0.000 0.824 116 E CB -1.051 28.645 29.700 -0.007 0.000 0.756 116 E HN 0.805 nan 8.360 nan 0.000 0.477 117 A N 0.958 123.775 122.820 -0.006 0.000 2.067 117 A HA -0.112 4.209 4.320 0.001 0.000 0.219 117 A C 1.629 179.211 177.584 -0.005 0.000 1.158 117 A CA 1.084 53.118 52.037 -0.005 0.000 0.661 117 A CB -0.145 18.852 19.000 -0.005 0.000 0.801 117 A HN 0.114 nan 8.150 nan 0.000 0.452 118 N N -0.820 117.878 118.700 -0.004 0.000 2.184 118 N HA 0.201 4.941 4.740 0.001 0.000 0.206 118 N C 1.445 176.953 175.510 -0.003 0.000 1.151 118 N CA 0.736 53.784 53.050 -0.003 0.000 0.878 118 N CB 0.361 38.846 38.487 -0.002 0.000 1.014 118 N HN 0.410 nan 8.380 nan 0.000 0.512 119 A N 1.025 123.843 122.820 -0.004 0.000 2.024 119 A HA -0.034 4.286 4.320 0.001 0.000 0.220 119 A C 2.264 179.846 177.584 -0.004 0.000 1.164 119 A CA 1.716 53.750 52.037 -0.004 0.000 0.643 119 A CB -0.252 18.745 19.000 -0.005 0.000 0.806 119 A HN 0.277 nan 8.150 nan 0.000 0.451 120 A N 0.309 123.126 122.820 -0.005 0.000 2.014 120 A HA -0.008 4.312 4.320 0.001 0.000 0.218 120 A C 1.606 179.187 177.584 -0.006 0.000 1.163 120 A CA 1.399 53.432 52.037 -0.007 0.000 0.652 120 A CB -0.273 18.723 19.000 -0.007 0.000 0.808 120 A HN 0.629 nan 8.150 nan 0.000 0.449 121 K N -0.015 120.383 120.400 -0.004 0.000 2.832 121 K HA 0.256 4.577 4.320 0.001 0.000 0.211 121 K C 0.554 177.155 176.600 0.001 0.000 1.112 121 K CA 0.575 56.861 56.287 -0.002 0.000 1.108 121 K CB 0.285 32.784 32.500 -0.002 0.000 0.899 121 K HN 0.226 nan 8.250 nan 0.000 0.464 122 S N -1.024 114.677 115.700 0.002 0.000 2.524 122 S HA 0.045 4.515 4.470 0.001 0.000 0.216 122 S C 0.442 175.049 174.600 0.011 0.000 0.987 122 S CA -0.244 57.960 58.200 0.007 0.000 0.909 122 S CB 0.044 63.247 63.200 0.005 0.000 0.781 122 S HN 0.182 nan 8.310 nan 0.000 0.521 123 T N 2.586 117.145 114.554 0.008 0.000 2.812 123 T HA 0.583 4.934 4.350 0.001 0.000 0.282 123 T C -0.739 173.973 174.700 0.021 0.000 0.990 123 T CA -0.545 61.564 62.100 0.015 0.000 0.960 123 T CB 1.451 70.319 68.868 -0.001 0.000 0.948 123 T HN 0.181 nan 8.240 nan 0.000 0.438 124 L N 3.008 124.272 121.223 0.068 0.000 2.325 124 L HA 0.748 5.089 4.340 0.001 0.000 0.279 124 L C -0.082 176.809 176.870 0.034 0.000 1.054 124 L CA -0.933 53.965 54.840 0.097 0.000 0.804 124 L CB 1.544 43.752 42.059 0.249 0.000 1.200 124 L HN 0.321 nan 8.230 nan 0.000 0.436 125 V N 2.323 122.111 119.914 -0.209 0.000 2.628 125 V HA 0.985 5.106 4.120 0.001 0.000 0.306 125 V C -0.058 175.441 176.094 -0.993 0.000 1.045 125 V CA 0.177 62.162 62.300 -0.525 0.000 0.905 125 V CB 1.623 33.261 31.823 -0.309 0.000 0.997 125 V HN 0.869 nan 8.190 nan 0.000 0.436 126 G N 4.256 112.013 108.800 -1.739 0.000 2.554 126 G HA2 0.680 4.641 3.960 0.001 0.000 0.306 126 G HA3 0.680 4.641 3.960 0.001 0.000 0.306 126 G C -1.629 172.469 174.900 -1.337 0.000 1.320 126 G CA -0.202 43.956 45.100 -1.570 0.000 0.800 126 G HN 1.412 nan 8.290 nan 0.000 0.481 127 H N -1.675 117.030 119.070 -0.609 0.000 2.961 127 H HA 0.830 5.386 4.556 -0.000 0.000 0.371 127 H C -1.914 173.541 175.328 0.212 0.000 1.190 127 H CA -0.976 54.968 56.048 -0.173 0.000 1.138 127 H CB 2.826 32.522 29.762 -0.110 0.000 1.816 127 H HN 0.354 nan 8.280 nan 0.000 0.551 128 D N 0.791 121.430 120.400 0.399 0.000 2.857 128 D HA 0.347 4.988 4.640 0.001 0.000 0.227 128 D C -0.851 175.564 176.300 0.191 0.000 1.192 128 D CA -0.445 53.724 54.000 0.281 0.000 0.857 128 D CB 2.793 43.832 40.800 0.398 0.000 1.645 128 D HN 0.631 nan 8.370 nan 0.000 0.482 129 T N 1.629 116.199 114.554 0.025 0.000 2.829 129 T HA 0.570 4.920 4.350 0.001 0.000 0.280 129 T C -0.553 174.126 174.700 -0.035 0.000 0.999 129 T CA -0.412 61.754 62.100 0.110 0.000 0.983 129 T CB 0.539 69.495 68.868 0.147 0.000 0.968 129 T HN 0.069 nan 8.240 nan 0.000 0.446 130 F N 2.019 122.144 119.950 0.292 0.000 2.495 130 F HA 0.654 5.182 4.527 0.001 0.000 0.327 130 F C 0.962 177.070 175.800 0.514 0.000 1.103 130 F CA -0.724 57.508 58.000 0.387 0.000 0.949 130 F CB 2.104 41.315 39.000 0.353 0.000 1.142 130 F HN 0.577 nan 8.300 nan 0.000 0.457 131 T N -1.774 113.239 114.554 0.766 0.000 2.865 131 T HA 0.430 4.781 4.350 0.001 0.000 0.294 131 T C 0.093 175.071 174.700 0.463 0.000 1.119 131 T CA -1.039 61.460 62.100 0.665 0.000 1.007 131 T CB 2.066 71.151 68.868 0.361 0.000 1.225 131 T HN 0.574 nan 8.240 nan 0.000 0.515 132 K N 0.165 120.592 120.400 0.046 0.000 2.404 132 K HA 0.393 4.714 4.320 0.001 0.000 0.194 132 K C 0.118 176.781 176.600 0.106 0.000 1.023 132 K CA -0.051 56.109 56.287 -0.213 0.000 1.094 132 K CB 0.197 32.358 32.500 -0.566 0.000 0.841 132 K HN 0.369 nan 8.250 nan 0.000 0.523 133 V N 0.000 120.019 119.914 0.175 0.000 2.409 133 V HA 0.000 4.121 4.120 0.001 0.000 0.244 133 V CA 0.000 62.351 62.300 0.085 0.000 1.235 133 V CB 0.000 31.841 31.823 0.031 0.000 1.184 133 V HN 0.000 nan 8.190 nan 0.000 0.556