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 1vq8_1_S DATA FIRST_RESID 1 DATA SEQUENCE SWDVIKHPHV TEKAMNDMDF QNKLQFAVDD RASKGEVADA VEEQYDVTVE DATA SEQUENCE QVNTQNTMDG EKKAVVRLSE DDDAQEVASR I 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 0.000 174.610 174.600 0.017 0.000 1.055 1 S CA 0.000 58.187 58.200 -0.022 0.000 1.107 1 S CB 0.000 63.143 63.200 -0.095 0.000 0.593 2 W N 4.045 125.344 121.300 -0.001 0.000 2.287 2 W HA 0.539 5.199 4.660 0.000 0.000 0.313 2 W C -0.702 175.815 176.519 -0.004 0.000 1.267 2 W CA -0.384 56.961 57.345 -0.000 0.000 1.201 2 W CB 0.038 29.498 29.460 0.000 0.000 1.196 2 W HN 0.470 nan 8.180 nan 0.000 0.536 3 D N 2.027 122.547 120.400 0.200 0.000 2.312 3 D HA 0.121 4.761 4.640 0.000 0.000 0.248 3 D C 1.110 177.563 176.300 0.256 0.000 1.086 3 D CA -0.501 53.548 54.000 0.082 0.000 0.948 3 D CB 2.743 43.582 40.800 0.064 0.000 1.162 3 D HN 0.153 nan 8.370 nan 0.000 0.446 4 V N 0.937 120.925 119.914 0.123 0.000 2.302 4 V HA -0.050 4.070 4.120 0.000 0.000 0.243 4 V C 1.195 177.357 176.094 0.113 0.000 1.036 4 V CA 0.850 63.265 62.300 0.193 0.000 1.020 4 V CB -0.047 31.820 31.823 0.073 0.000 0.657 4 V HN 0.445 nan 8.190 nan 0.000 0.453 5 I N 0.727 121.323 120.570 0.043 0.000 2.352 5 I HA 0.134 4.304 4.170 0.000 0.000 0.290 5 I C 1.111 177.286 176.117 0.096 0.000 1.036 5 I CA 0.158 61.475 61.300 0.028 0.000 1.336 5 I CB 1.080 39.066 38.000 -0.023 0.000 1.407 5 I HN 0.155 nan 8.210 nan 0.000 0.497 6 K N 4.342 124.796 120.400 0.090 0.000 2.078 6 K HA 0.073 4.393 4.320 0.000 0.000 0.203 6 K C -0.292 176.443 176.600 0.225 0.000 1.043 6 K CA 0.746 57.104 56.287 0.118 0.000 0.960 6 K CB 0.226 32.755 32.500 0.048 0.000 0.761 6 K HN 0.812 nan 8.250 nan 0.000 0.448 7 H N -3.426 115.775 119.070 0.218 0.000 2.919 7 H HA 0.255 4.811 4.556 0.000 0.000 0.270 7 H C -3.296 172.186 175.328 0.258 0.000 1.412 7 H CA -1.858 54.324 56.048 0.223 0.000 1.261 7 H CB 0.365 30.206 29.762 0.133 0.000 1.850 7 H HN -0.252 nan 8.280 nan 0.000 0.478 8 P HA 0.079 nan 4.420 nan 0.000 0.271 8 P C -0.673 176.733 177.300 0.176 0.000 1.216 8 P CA 0.070 63.203 63.100 0.054 0.000 0.771 8 P CB 0.278 31.961 31.700 -0.028 0.000 0.864 9 H N 3.690 122.718 119.070 -0.070 0.000 2.761 9 H HA 0.280 4.836 4.556 0.000 0.000 0.284 9 H C -0.956 174.341 175.328 -0.053 0.000 1.105 9 H CA -0.397 55.654 56.048 0.005 0.000 1.352 9 H CB 0.540 30.280 29.762 -0.037 0.000 1.423 9 H HN 0.120 nan 8.280 nan 0.000 0.464 10 V N 6.724 126.489 119.914 -0.248 0.000 2.328 10 V HA 0.445 4.565 4.120 0.000 0.000 0.278 10 V C -0.564 175.380 176.094 -0.249 0.000 1.021 10 V CA 0.146 62.324 62.300 -0.203 0.000 0.838 10 V CB 1.056 32.802 31.823 -0.128 0.000 0.999 10 V HN 0.973 nan 8.190 nan 0.000 0.447 11 T N 1.480 115.921 114.554 -0.187 0.000 2.821 11 T HA 0.499 4.849 4.350 0.000 0.000 0.306 11 T C 0.580 175.231 174.700 -0.082 0.000 1.313 11 T CA -0.116 61.903 62.100 -0.136 0.000 1.012 11 T CB 1.724 70.518 68.868 -0.124 0.000 1.298 11 T HN 0.458 nan 8.240 nan 0.000 0.502 12 E N 1.037 121.200 120.200 -0.062 0.000 2.065 12 E HA -0.179 4.171 4.350 0.000 0.000 0.201 12 E C 1.849 178.412 176.600 -0.062 0.000 1.016 12 E CA 1.798 58.163 56.400 -0.059 0.000 0.818 12 E CB -0.215 29.463 29.700 -0.037 0.000 0.749 12 E HN 0.744 nan 8.360 nan 0.000 0.453 13 K N 0.238 120.620 120.400 -0.030 0.000 2.209 13 K HA -0.079 4.241 4.320 0.000 0.000 0.204 13 K C 2.023 178.600 176.600 -0.037 0.000 1.048 13 K CA 1.101 57.376 56.287 -0.020 0.000 0.940 13 K CB -0.112 32.398 32.500 0.016 0.000 0.729 13 K HN 0.197 nan 8.250 nan 0.000 0.451 14 A N 0.800 123.602 122.820 -0.031 0.000 1.897 14 A HA -0.113 4.207 4.320 0.000 0.000 0.215 14 A C 2.020 179.536 177.584 -0.113 0.000 1.181 14 A CA 1.090 53.100 52.037 -0.046 0.000 0.620 14 A CB -0.290 18.695 19.000 -0.025 0.000 0.821 14 A HN 0.219 nan 8.150 nan 0.000 0.443 15 M N 0.639 120.158 119.600 -0.135 0.000 2.108 15 M HA -0.130 4.350 4.480 0.000 0.000 0.261 15 M C 1.682 177.809 176.300 -0.288 0.000 1.066 15 M CA 1.191 56.382 55.300 -0.182 0.000 1.107 15 M CB -1.801 30.701 32.600 -0.163 0.000 1.356 15 M HN 0.401 nan 8.290 nan 0.000 0.406 16 N N 1.029 119.537 118.700 -0.321 0.000 2.043 16 N HA -0.162 4.578 4.740 0.000 0.000 0.193 16 N C 1.310 176.590 175.510 -0.384 0.000 1.037 16 N CA 1.515 54.236 53.050 -0.548 0.000 0.851 16 N CB -0.594 37.715 38.487 -0.297 0.000 1.027 16 N HN 0.313 nan 8.380 nan 0.000 0.422 17 D N 0.512 120.811 120.400 -0.167 0.000 2.228 17 D HA -0.135 4.505 4.640 0.000 0.000 0.203 17 D C 1.877 178.125 176.300 -0.087 0.000 0.988 17 D CA 0.573 54.527 54.000 -0.076 0.000 0.864 17 D CB -0.092 40.679 40.800 -0.048 0.000 0.928 17 D HN 0.310 nan 8.370 nan 0.000 0.469 18 M N -0.220 119.293 119.600 -0.144 0.000 2.287 18 M HA -0.088 4.392 4.480 0.000 0.000 0.266 18 M C 0.761 176.995 176.300 -0.110 0.000 1.079 18 M CA 1.274 56.502 55.300 -0.120 0.000 1.146 18 M CB 0.364 32.881 32.600 -0.137 0.000 1.374 18 M HN -0.187 nan 8.290 nan 0.000 0.435 19 D N -0.118 120.152 120.400 -0.216 0.000 2.162 19 D HA -0.034 4.606 4.640 0.000 0.000 0.205 19 D C 1.748 178.124 176.300 0.127 0.000 0.964 19 D CA 1.398 55.310 54.000 -0.147 0.000 0.847 19 D CB -0.164 40.419 40.800 -0.362 0.000 0.988 19 D HN 0.470 nan 8.370 nan 0.000 0.480 20 F N 0.245 120.189 119.950 -0.009 0.000 2.530 20 F HA 0.170 4.697 4.527 0.000 0.000 0.292 20 F C 1.824 177.621 175.800 -0.005 0.000 1.109 20 F CA 0.090 58.087 58.000 -0.006 0.000 1.450 20 F CB 0.446 39.443 39.000 -0.005 0.000 1.114 20 F HN -0.236 nan 8.300 nan 0.000 0.560 21 Q N -0.124 119.770 119.800 0.157 0.000 2.118 21 Q HA 0.087 4.427 4.340 0.000 0.000 0.219 21 Q C -0.355 175.674 176.000 0.048 0.000 0.794 21 Q CA -0.218 55.640 55.803 0.091 0.000 1.035 21 Q CB 0.541 29.326 28.738 0.078 0.000 1.177 21 Q HN 0.153 nan 8.270 nan 0.000 0.478 22 N N 1.895 120.617 118.700 0.036 0.000 2.727 22 N HA -0.185 4.555 4.740 0.000 0.000 0.249 22 N C -1.440 174.072 175.510 0.004 0.000 1.048 22 N CA 0.966 54.026 53.050 0.016 0.000 0.714 22 N CB -0.474 38.028 38.487 0.025 0.000 0.959 22 N HN 0.205 nan 8.380 nan 0.000 0.544 23 K N 0.116 120.510 120.400 -0.011 0.000 2.207 23 K HA 0.585 4.905 4.320 0.000 0.000 0.255 23 K C -0.270 176.296 176.600 -0.057 0.000 0.941 23 K CA -0.705 55.573 56.287 -0.015 0.000 0.825 23 K CB 1.541 34.038 32.500 -0.006 0.000 1.119 23 K HN 0.057 nan 8.250 nan 0.000 0.430 24 L N 2.267 123.455 121.223 -0.058 0.000 2.346 24 L HA 0.414 4.754 4.340 0.000 0.000 0.274 24 L C -0.469 176.284 176.870 -0.195 0.000 1.007 24 L CA -0.845 53.881 54.840 -0.190 0.000 0.818 24 L CB 1.987 43.908 42.059 -0.229 0.000 1.284 24 L HN 0.487 nan 8.230 nan 0.000 0.424 25 Q N 1.932 121.521 119.800 -0.353 0.000 2.337 25 Q HA 0.646 4.986 4.340 0.000 0.000 0.266 25 Q C -1.667 174.090 176.000 -0.405 0.000 1.023 25 Q CA -0.514 55.170 55.803 -0.200 0.000 0.829 25 Q CB 2.658 31.363 28.738 -0.055 0.000 1.306 25 Q HN 0.325 nan 8.270 nan 0.000 0.449 26 F N 0.072 120.013 119.950 -0.016 0.000 2.613 26 F HA 0.656 5.183 4.527 0.000 0.000 0.314 26 F C -0.274 175.467 175.800 -0.099 0.000 1.075 26 F CA -1.118 56.863 58.000 -0.031 0.000 0.945 26 F CB 1.545 40.527 39.000 -0.031 0.000 1.310 26 F HN 0.498 nan 8.300 nan 0.000 0.467 27 A N 1.804 124.618 122.820 -0.010 0.000 2.289 27 A HA 0.767 5.087 4.320 0.000 0.000 0.298 27 A C -0.620 176.914 177.584 -0.083 0.000 1.208 27 A CA -0.455 51.476 52.037 -0.176 0.000 0.845 27 A CB 0.364 18.995 19.000 -0.615 0.000 1.125 27 A HN 0.950 nan 8.150 nan 0.000 0.517 28 V N -0.091 119.805 119.914 -0.031 0.000 3.158 28 V HA 0.562 4.682 4.120 0.000 0.000 0.311 28 V C -0.250 175.839 176.094 -0.008 0.000 1.181 28 V CA -1.120 61.183 62.300 0.004 0.000 1.054 28 V CB 1.695 33.529 31.823 0.017 0.000 1.085 28 V HN 0.765 nan 8.190 nan 0.000 0.446 29 D N 2.018 122.433 120.400 0.026 0.000 2.417 29 D HA 0.025 4.665 4.640 0.000 0.000 0.250 29 D C 0.852 177.052 176.300 -0.167 0.000 1.166 29 D CA 0.477 54.431 54.000 -0.078 0.000 0.881 29 D CB 1.328 42.094 40.800 -0.058 0.000 1.164 29 D HN 0.871 nan 8.370 nan 0.000 0.467 30 D N 3.495 123.776 120.400 -0.198 0.000 2.403 30 D HA -0.184 4.456 4.640 0.000 0.000 0.227 30 D C 0.912 177.076 176.300 -0.227 0.000 0.995 30 D CA 0.495 54.392 54.000 -0.173 0.000 0.928 30 D CB 0.040 40.755 40.800 -0.141 0.000 0.887 30 D HN 0.436 nan 8.370 nan 0.000 0.529 31 R N 0.214 120.459 120.500 -0.424 0.000 2.300 31 R HA 0.300 4.640 4.340 0.000 0.000 0.199 31 R C 0.905 177.122 176.300 -0.137 0.000 0.920 31 R CA 0.053 55.903 56.100 -0.416 0.000 1.046 31 R CB 0.459 30.244 30.300 -0.858 0.000 0.984 31 R HN 0.071 nan 8.270 nan 0.000 0.493 32 A N 1.784 124.579 122.820 -0.042 0.000 2.388 32 A HA 0.309 4.629 4.320 0.000 0.000 0.257 32 A C 0.493 178.128 177.584 0.086 0.000 1.095 32 A CA -0.369 51.780 52.037 0.187 0.000 0.791 32 A CB 0.506 19.636 19.000 0.217 0.000 1.029 32 A HN 0.286 nan 8.150 nan 0.000 0.489 33 S N 1.890 117.648 115.700 0.096 0.000 2.693 33 S HA 0.359 4.829 4.470 0.000 0.000 0.276 33 S C 0.816 175.437 174.600 0.036 0.000 1.192 33 S CA -0.457 57.773 58.200 0.051 0.000 0.994 33 S CB 1.001 64.231 63.200 0.049 0.000 1.012 33 S HN 0.648 nan 8.310 nan 0.000 0.550 34 K N 0.574 120.987 120.400 0.021 0.000 2.063 34 K HA -0.080 4.240 4.320 0.000 0.000 0.208 34 K C 2.220 178.827 176.600 0.012 0.000 1.048 34 K CA 1.528 57.824 56.287 0.014 0.000 0.928 34 K CB -0.973 31.533 32.500 0.011 0.000 0.713 34 K HN 0.809 nan 8.250 nan 0.000 0.442 35 G N 1.359 110.168 108.800 0.014 0.000 2.402 35 G HA2 -0.249 3.711 3.960 0.000 0.000 0.216 35 G HA3 -0.249 3.711 3.960 0.000 0.000 0.216 35 G C 1.143 176.047 174.900 0.006 0.000 1.162 35 G CA 0.613 45.718 45.100 0.009 0.000 0.777 35 G HN 0.337 nan 8.290 nan 0.000 0.539 36 E N -0.077 120.134 120.200 0.018 0.000 2.204 36 E HA -0.032 4.318 4.350 0.000 0.000 0.194 36 E C 2.605 179.206 176.600 0.001 0.000 0.989 36 E CA 0.513 56.922 56.400 0.015 0.000 0.824 36 E CB 0.060 29.794 29.700 0.056 0.000 0.756 36 E HN 0.348 nan 8.360 nan 0.000 0.477 37 V N 1.136 121.050 119.914 -0.000 0.000 2.407 37 V HA -0.176 3.944 4.120 0.000 0.000 0.245 37 V C 2.281 178.337 176.094 -0.063 0.000 1.041 37 V CA 1.608 63.884 62.300 -0.039 0.000 1.040 37 V CB -0.514 31.291 31.823 -0.031 0.000 0.671 37 V HN 0.285 nan 8.190 nan 0.000 0.455 38 A N 0.273 123.074 122.820 -0.031 0.000 1.858 38 A HA -0.247 4.073 4.320 0.000 0.000 0.216 38 A C 2.010 179.581 177.584 -0.023 0.000 1.190 38 A CA 2.065 54.089 52.037 -0.022 0.000 0.617 38 A CB -0.710 18.288 19.000 -0.005 0.000 0.827 38 A HN 0.514 nan 8.150 nan 0.000 0.443 39 D N 0.179 120.567 120.400 -0.020 0.000 2.104 39 D HA -0.117 4.523 4.640 0.000 0.000 0.194 39 D C 2.259 178.542 176.300 -0.028 0.000 0.994 39 D CA 1.724 55.712 54.000 -0.020 0.000 0.830 39 D CB -0.602 40.184 40.800 -0.023 0.000 0.959 39 D HN 0.422 nan 8.370 nan 0.000 0.452 40 A N 0.709 123.503 122.820 -0.044 0.000 1.883 40 A HA -0.165 4.155 4.320 0.000 0.000 0.217 40 A C 2.586 180.147 177.584 -0.038 0.000 1.186 40 A CA 1.549 53.553 52.037 -0.055 0.000 0.624 40 A CB -0.822 18.136 19.000 -0.070 0.000 0.822 40 A HN 0.164 nan 8.150 nan 0.000 0.444 41 V N 0.179 120.056 119.914 -0.061 0.000 2.343 41 V HA -0.258 3.862 4.120 0.000 0.000 0.247 41 V C 2.366 178.546 176.094 0.143 0.000 1.051 41 V CA 2.214 64.517 62.300 0.005 0.000 1.036 41 V CB -0.888 30.841 31.823 -0.157 0.000 0.654 41 V HN 0.641 nan 8.190 nan 0.000 0.451 42 E N 0.035 120.272 120.200 0.061 0.000 2.153 42 E HA -0.228 4.122 4.350 0.000 0.000 0.194 42 E C 1.984 178.620 176.600 0.060 0.000 0.988 42 E CA 1.322 57.763 56.400 0.069 0.000 0.811 42 E CB -0.111 29.608 29.700 0.032 0.000 0.746 42 E HN 0.699 nan 8.360 nan 0.000 0.466 43 E N 0.045 120.260 120.200 0.025 0.000 2.489 43 E HA -0.044 4.306 4.350 0.000 0.000 0.193 43 E C 1.723 178.293 176.600 -0.050 0.000 1.057 43 E CA 0.153 56.547 56.400 -0.011 0.000 0.866 43 E CB 0.337 30.019 29.700 -0.029 0.000 0.916 43 E HN 0.098 nan 8.360 nan 0.000 0.500 44 Q N -1.077 118.688 119.800 -0.059 0.000 2.402 44 Q HA 0.058 4.398 4.340 0.000 0.000 0.231 44 Q C 0.464 176.166 176.000 -0.496 0.000 0.888 44 Q CA 0.801 56.420 55.803 -0.307 0.000 0.938 44 Q CB 0.636 29.107 28.738 -0.445 0.000 1.086 44 Q HN 0.407 nan 8.270 nan 0.000 0.543 45 Y N 0.072 120.384 120.300 0.020 0.000 2.626 45 Y HA 0.214 4.764 4.550 0.000 0.000 0.248 45 Y C -0.231 175.687 175.900 0.029 0.000 1.147 45 Y CA -1.061 57.063 58.100 0.040 0.000 1.219 45 Y CB 0.636 39.142 38.460 0.076 0.000 1.279 45 Y HN -0.010 nan 8.280 nan 0.000 0.541 46 D N 2.222 122.701 120.400 0.132 0.000 3.142 46 D HA -0.135 4.505 4.640 0.000 0.000 0.221 46 D C -0.702 175.656 176.300 0.096 0.000 1.193 46 D CA 1.215 55.266 54.000 0.084 0.000 0.900 46 D CB -0.445 40.386 40.800 0.052 0.000 0.886 46 D HN 0.288 nan 8.370 nan 0.000 0.399 47 V N -0.348 119.623 119.914 0.095 0.000 3.202 47 V HA 0.768 4.888 4.120 0.000 0.000 0.306 47 V C -0.115 176.011 176.094 0.054 0.000 1.283 47 V CA -0.665 61.680 62.300 0.075 0.000 1.065 47 V CB 2.232 34.106 31.823 0.084 0.000 1.079 47 V HN 0.176 nan 8.190 nan 0.000 0.448 48 T N 1.419 115.998 114.554 0.041 0.000 2.771 48 T HA 0.645 4.995 4.350 0.000 0.000 0.281 48 T C -0.423 174.294 174.700 0.030 0.000 0.982 48 T CA -0.272 61.846 62.100 0.031 0.000 0.978 48 T CB 1.273 70.156 68.868 0.025 0.000 0.930 48 T HN 0.738 nan 8.240 nan 0.000 0.447 49 V N 4.258 124.188 119.914 0.026 0.000 2.432 49 V HA 0.226 4.346 4.120 0.000 0.000 0.275 49 V C 0.984 177.090 176.094 0.020 0.000 1.043 49 V CA -0.336 61.978 62.300 0.024 0.000 0.925 49 V CB 1.424 33.259 31.823 0.019 0.000 0.985 49 V HN 0.844 nan 8.190 nan 0.000 0.466 50 E N 2.658 122.871 120.200 0.021 0.000 2.127 50 E HA 0.094 4.444 4.350 0.000 0.000 0.191 50 E C 0.549 177.159 176.600 0.017 0.000 0.964 50 E CA 0.497 56.907 56.400 0.018 0.000 0.832 50 E CB 0.615 30.326 29.700 0.018 0.000 0.790 50 E HN 0.754 nan 8.360 nan 0.000 0.465 51 Q N -0.116 119.696 119.800 0.020 0.000 2.391 51 Q HA 0.433 4.773 4.340 0.000 0.000 0.279 51 Q C -1.903 174.110 176.000 0.022 0.000 1.028 51 Q CA -0.451 55.362 55.803 0.018 0.000 0.836 51 Q CB 2.467 31.215 28.738 0.017 0.000 1.414 51 Q HN -0.136 nan 8.270 nan 0.000 0.397 52 V N 3.318 123.244 119.914 0.019 0.000 2.577 52 V HA 0.501 4.621 4.120 0.000 0.000 0.303 52 V C -0.759 175.345 176.094 0.016 0.000 1.042 52 V CA -0.750 61.563 62.300 0.022 0.000 0.872 52 V CB 1.936 33.770 31.823 0.018 0.000 0.998 52 V HN 0.770 nan 8.190 nan 0.000 0.423 53 N N 2.245 120.955 118.700 0.017 0.000 2.361 53 N HA 0.739 5.479 4.740 0.000 0.000 0.302 53 N C -0.594 174.918 175.510 0.004 0.000 1.074 53 N CA -0.412 52.643 53.050 0.008 0.000 0.850 53 N CB 2.813 41.303 38.487 0.006 0.000 1.228 53 N HN 0.794 nan 8.380 nan 0.000 0.491 54 T N -1.447 113.105 114.554 -0.004 0.000 2.916 54 T HA 0.469 4.819 4.350 0.000 0.000 0.292 54 T C -0.792 173.895 174.700 -0.022 0.000 1.064 54 T CA -0.822 61.271 62.100 -0.012 0.000 1.011 54 T CB 2.676 71.538 68.868 -0.010 0.000 1.152 54 T HN 0.468 nan 8.240 nan 0.000 0.510 55 Q N 0.901 120.681 119.800 -0.033 0.000 2.313 55 Q HA 0.234 4.574 4.340 0.000 0.000 0.260 55 Q C -1.704 174.269 176.000 -0.045 0.000 0.972 55 Q CA -0.646 55.134 55.803 -0.038 0.000 0.886 55 Q CB 1.651 30.361 28.738 -0.047 0.000 1.373 55 Q HN 0.737 nan 8.270 nan 0.000 0.416 56 N N 2.579 121.256 118.700 -0.038 0.000 2.408 56 N HA 0.194 4.934 4.740 0.000 0.000 0.257 56 N C -0.647 174.841 175.510 -0.036 0.000 1.064 56 N CA 0.278 53.304 53.050 -0.040 0.000 0.952 56 N CB 1.444 39.909 38.487 -0.037 0.000 1.093 56 N HN 0.509 nan 8.380 nan 0.000 0.490 57 T N 1.926 116.456 114.554 -0.039 0.000 2.816 57 T HA 0.164 4.514 4.350 0.000 0.000 0.282 57 T C 1.705 176.395 174.700 -0.017 0.000 0.993 57 T CA -0.342 61.739 62.100 -0.031 0.000 0.994 57 T CB 0.706 69.552 68.868 -0.037 0.000 1.025 57 T HN 0.254 nan 8.240 nan 0.000 0.529 58 M N 1.574 121.169 119.600 -0.008 0.000 2.639 58 M HA 0.112 4.592 4.480 0.000 0.000 0.220 58 M C 0.125 176.428 176.300 0.005 0.000 1.155 58 M CA 0.446 55.745 55.300 -0.002 0.000 1.003 58 M CB -0.916 31.685 32.600 0.001 0.000 1.725 58 M HN 0.419 nan 8.290 nan 0.000 0.489 59 D N -0.563 119.842 120.400 0.008 0.000 2.431 59 D HA 0.304 4.944 4.640 0.000 0.000 0.213 59 D C 1.454 177.760 176.300 0.011 0.000 1.130 59 D CA 0.485 54.497 54.000 0.019 0.000 0.834 59 D CB 0.641 41.466 40.800 0.041 0.000 0.985 59 D HN 0.458 nan 8.370 nan 0.000 0.504 60 G N 1.059 109.857 108.800 -0.003 0.000 2.184 60 G HA2 -0.281 3.679 3.960 0.000 0.000 0.264 60 G HA3 -0.281 3.679 3.960 0.000 0.000 0.264 60 G C 0.305 175.192 174.900 -0.022 0.000 0.975 60 G CA 0.293 45.385 45.100 -0.013 0.000 0.642 60 G HN 0.391 nan 8.290 nan 0.000 0.536 61 E N -0.520 119.671 120.200 -0.016 0.000 2.281 61 E HA 0.603 4.953 4.350 0.000 0.000 0.257 61 E C -0.225 176.350 176.600 -0.042 0.000 0.971 61 E CA -0.982 55.402 56.400 -0.025 0.000 0.839 61 E CB 1.535 31.234 29.700 -0.001 0.000 1.238 61 E HN 0.180 nan 8.360 nan 0.000 0.412 62 K N 1.425 121.793 120.400 -0.052 0.000 2.206 62 K HA 0.269 4.589 4.320 0.000 0.000 0.264 62 K C -1.031 175.531 176.600 -0.063 0.000 0.967 62 K CA -0.537 55.716 56.287 -0.056 0.000 0.844 62 K CB 1.292 33.760 32.500 -0.054 0.000 1.099 62 K HN 0.281 nan 8.250 nan 0.000 0.441 63 K N 2.530 122.882 120.400 -0.081 0.000 2.221 63 K HA 0.552 4.872 4.320 0.000 0.000 0.258 63 K C -1.622 174.945 176.600 -0.055 0.000 0.944 63 K CA -0.674 55.544 56.287 -0.114 0.000 0.823 63 K CB 1.763 34.124 32.500 -0.232 0.000 1.113 63 K HN 0.667 nan 8.250 nan 0.000 0.431 64 A N 3.127 125.947 122.820 0.001 0.000 2.355 64 A HA 0.533 4.853 4.320 0.000 0.000 0.317 64 A C -1.222 176.408 177.584 0.077 0.000 1.094 64 A CA -0.737 51.326 52.037 0.045 0.000 0.764 64 A CB 1.572 20.615 19.000 0.072 0.000 1.230 64 A HN 0.446 nan 8.150 nan 0.000 0.448 65 V N 3.409 123.352 119.914 0.049 0.000 2.293 65 V HA 0.287 4.407 4.120 0.000 0.000 0.275 65 V C -0.311 175.822 176.094 0.066 0.000 1.021 65 V CA -0.460 61.866 62.300 0.044 0.000 0.815 65 V CB 0.947 32.776 31.823 0.010 0.000 1.025 65 V HN 0.602 nan 8.190 nan 0.000 0.448 66 V N 5.471 125.454 119.914 0.115 0.000 2.364 66 V HA 0.419 4.539 4.120 0.000 0.000 0.272 66 V C 0.465 176.600 176.094 0.068 0.000 1.036 66 V CA -0.559 61.806 62.300 0.109 0.000 0.880 66 V CB 1.149 33.089 31.823 0.195 0.000 0.991 66 V HN 0.825 nan 8.190 nan 0.000 0.460 67 R N 5.066 125.593 120.500 0.044 0.000 2.221 67 R HA 0.584 4.924 4.340 0.000 0.000 0.327 67 R C -0.748 175.570 176.300 0.031 0.000 1.033 67 R CA -0.538 55.581 56.100 0.031 0.000 0.887 67 R CB 0.685 31.001 30.300 0.026 0.000 1.057 67 R HN 0.696 nan 8.270 nan 0.000 0.455 68 L N 2.390 123.629 121.223 0.027 0.000 2.454 68 L HA 0.340 4.680 4.340 0.000 0.000 0.256 68 L C 0.825 177.709 176.870 0.024 0.000 1.136 68 L CA -0.760 54.096 54.840 0.027 0.000 0.804 68 L CB 1.381 43.454 42.059 0.023 0.000 1.181 68 L HN 0.740 nan 8.230 nan 0.000 0.469 69 S N -0.821 114.893 115.700 0.024 0.000 2.608 69 S HA 0.088 4.558 4.470 0.000 0.000 0.261 69 S C 0.677 175.290 174.600 0.021 0.000 1.314 69 S CA -0.592 57.620 58.200 0.021 0.000 0.992 69 S CB 0.746 63.958 63.200 0.021 0.000 0.935 69 S HN 0.659 nan 8.310 nan 0.000 0.564 70 E N 0.284 120.496 120.200 0.019 0.000 2.338 70 E HA -0.130 4.220 4.350 0.000 0.000 0.197 70 E C 0.762 177.373 176.600 0.019 0.000 1.007 70 E CA 0.864 57.275 56.400 0.019 0.000 0.849 70 E CB -0.178 29.532 29.700 0.017 0.000 0.774 70 E HN 0.616 nan 8.360 nan 0.000 0.506 71 D N 1.062 121.474 120.400 0.020 0.000 2.224 71 D HA -0.039 4.601 4.640 0.000 0.000 0.205 71 D C 0.213 176.527 176.300 0.023 0.000 0.965 71 D CA 0.834 54.846 54.000 0.020 0.000 0.852 71 D CB 0.132 40.944 40.800 0.020 0.000 0.947 71 D HN 0.155 nan 8.370 nan 0.000 0.494 72 D N 0.695 121.110 120.400 0.025 0.000 2.217 72 D HA 0.134 4.774 4.640 0.000 0.000 0.248 72 D C -0.346 175.968 176.300 0.023 0.000 1.008 72 D CA -0.237 53.779 54.000 0.028 0.000 0.914 72 D CB 2.031 42.850 40.800 0.033 0.000 1.182 72 D HN -0.117 nan 8.370 nan 0.000 0.451 73 D N 0.656 121.069 120.400 0.022 0.000 2.453 73 D HA 0.285 4.925 4.640 0.000 0.000 0.238 73 D C 0.763 177.066 176.300 0.006 0.000 1.088 73 D CA -0.604 53.406 54.000 0.016 0.000 0.854 73 D CB 1.606 42.416 40.800 0.018 0.000 1.076 73 D HN 0.330 nan 8.370 nan 0.000 0.533 74 A N 4.276 127.094 122.820 -0.005 0.000 1.881 74 A HA -0.316 4.004 4.320 0.000 0.000 0.219 74 A C 1.941 179.502 177.584 -0.037 0.000 1.215 74 A CA 1.863 53.882 52.037 -0.030 0.000 0.648 74 A CB -0.563 18.413 19.000 -0.040 0.000 0.832 74 A HN 0.748 nan 8.150 nan 0.000 0.455 75 Q N -0.719 119.063 119.800 -0.030 0.000 2.096 75 Q HA -0.263 4.077 4.340 0.000 0.000 0.208 75 Q C 2.069 178.060 176.000 -0.016 0.000 0.993 75 Q CA 2.046 57.831 55.803 -0.030 0.000 0.862 75 Q CB -0.299 28.428 28.738 -0.018 0.000 0.915 75 Q HN 0.820 nan 8.270 nan 0.000 0.416 76 E N -0.184 120.016 120.200 -0.000 0.000 2.106 76 E HA -0.140 4.210 4.350 0.000 0.000 0.192 76 E C 2.147 178.762 176.600 0.024 0.000 0.984 76 E CA 1.248 57.656 56.400 0.013 0.000 0.806 76 E CB 0.013 29.725 29.700 0.020 0.000 0.750 76 E HN 0.149 nan 8.360 nan 0.000 0.458 77 V N 1.810 121.737 119.914 0.022 0.000 2.223 77 V HA -0.287 3.833 4.120 0.000 0.000 0.244 77 V C 2.459 178.575 176.094 0.037 0.000 1.045 77 V CA 1.993 64.321 62.300 0.047 0.000 1.000 77 V CB -0.897 30.932 31.823 0.009 0.000 0.635 77 V HN 0.318 nan 8.190 nan 0.000 0.445 78 A N 0.809 123.612 122.820 -0.027 0.000 1.986 78 A HA -0.241 4.079 4.320 0.000 0.000 0.220 78 A C 2.405 179.987 177.584 -0.003 0.000 1.171 78 A CA 2.419 54.430 52.037 -0.043 0.000 0.640 78 A CB -0.789 18.154 19.000 -0.094 0.000 0.811 78 A HN 0.747 nan 8.150 nan 0.000 0.451 79 S N -0.086 115.616 115.700 0.003 0.000 2.561 79 S HA -0.074 4.396 4.470 0.000 0.000 0.225 79 S C 1.475 176.092 174.600 0.029 0.000 0.977 79 S CA 0.630 58.836 58.200 0.009 0.000 0.926 79 S CB -0.330 62.873 63.200 0.004 0.000 0.769 79 S HN 0.798 nan 8.310 nan 0.000 0.533 80 R N 1.260 121.792 120.500 0.053 0.000 2.427 80 R HA 0.452 4.792 4.340 0.000 0.000 0.262 80 R C 0.466 176.811 176.300 0.076 0.000 0.943 80 R CA -0.249 55.888 56.100 0.062 0.000 1.081 80 R CB -0.585 29.760 30.300 0.074 0.000 1.166 80 R HN 0.631 nan 8.270 nan 0.000 0.534 81 I N 0.000 120.617 120.570 0.078 0.000 0.000 81 I HA 0.000 4.170 4.170 0.000 0.000 0.000 81 I CA 0.000 61.352 61.300 0.086 0.000 0.000 81 I CB 0.000 38.092 38.000 0.153 0.000 0.000 81 I HN 0.000 nan 8.210 nan 0.000 0.000