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 1vql_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 0.000 174.596 174.600 -0.007 0.000 1.055 1 S CA 0.000 58.171 58.200 -0.048 0.000 1.107 1 S CB 0.000 63.131 63.200 -0.116 0.000 0.593 2 W N 3.695 124.995 121.300 -0.001 0.000 2.218 2 W HA 0.545 5.205 4.660 0.000 0.000 0.326 2 W C -0.616 175.901 176.519 -0.003 0.000 1.276 2 W CA -0.375 56.970 57.345 0.001 0.000 1.210 2 W CB -0.001 29.460 29.460 0.002 0.000 1.143 2 W HN 0.486 nan 8.180 nan 0.000 0.563 3 D N 1.630 122.167 120.400 0.229 0.000 2.312 3 D HA 0.132 4.772 4.640 0.000 0.000 0.248 3 D C 1.061 177.530 176.300 0.282 0.000 1.086 3 D CA -0.548 53.516 54.000 0.105 0.000 0.948 3 D CB 2.721 43.572 40.800 0.085 0.000 1.162 3 D HN 0.129 nan 8.370 nan 0.000 0.446 4 V N 0.969 120.963 119.914 0.134 0.000 2.302 4 V HA -0.056 4.064 4.120 0.000 0.000 0.243 4 V C 1.169 177.342 176.094 0.132 0.000 1.036 4 V CA 0.872 63.298 62.300 0.209 0.000 1.020 4 V CB -0.042 31.824 31.823 0.072 0.000 0.657 4 V HN 0.449 nan 8.190 nan 0.000 0.453 5 I N 0.618 121.223 120.570 0.058 0.000 2.352 5 I HA 0.149 4.319 4.170 0.000 0.000 0.290 5 I C 1.068 177.249 176.117 0.105 0.000 1.036 5 I CA 0.120 61.447 61.300 0.046 0.000 1.336 5 I CB 1.136 39.132 38.000 -0.007 0.000 1.407 5 I HN 0.144 nan 8.210 nan 0.000 0.497 6 K N 4.325 124.783 120.400 0.096 0.000 2.063 6 K HA 0.085 4.405 4.320 0.000 0.000 0.204 6 K C -0.257 176.469 176.600 0.211 0.000 1.039 6 K CA 0.764 57.118 56.287 0.113 0.000 0.957 6 K CB 0.225 32.745 32.500 0.033 0.000 0.764 6 K HN 0.804 nan 8.250 nan 0.000 0.447 7 H N -3.152 116.048 119.070 0.216 0.000 2.969 7 H HA 0.289 4.845 4.556 0.000 0.000 0.304 7 H C -3.277 172.192 175.328 0.235 0.000 1.400 7 H CA -1.985 54.190 56.048 0.212 0.000 1.182 7 H CB 0.490 30.325 29.762 0.122 0.000 1.865 7 H HN -0.242 nan 8.280 nan 0.000 0.512 8 P HA 0.076 nan 4.420 nan 0.000 0.271 8 P C -0.665 176.735 177.300 0.167 0.000 1.216 8 P CA 0.056 63.176 63.100 0.033 0.000 0.776 8 P CB 0.302 31.971 31.700 -0.052 0.000 0.881 9 H N 3.442 122.464 119.070 -0.080 0.000 2.741 9 H HA 0.283 4.839 4.556 0.000 0.000 0.282 9 H C -1.012 174.280 175.328 -0.059 0.000 1.122 9 H CA -0.386 55.661 56.048 -0.000 0.000 1.293 9 H CB 0.491 30.228 29.762 -0.041 0.000 1.415 9 H HN 0.102 nan 8.280 nan 0.000 0.472 10 V N 6.910 126.711 119.914 -0.187 0.000 2.311 10 V HA 0.422 4.542 4.120 0.000 0.000 0.275 10 V C -0.523 175.464 176.094 -0.178 0.000 1.022 10 V CA 0.117 62.330 62.300 -0.146 0.000 0.830 10 V CB 0.899 32.657 31.823 -0.108 0.000 1.012 10 V HN 0.960 nan 8.190 nan 0.000 0.452 11 T N 1.447 115.936 114.554 -0.107 0.000 2.816 11 T HA 0.518 4.868 4.350 0.000 0.000 0.299 11 T C 0.624 175.296 174.700 -0.047 0.000 1.230 11 T CA -0.157 61.897 62.100 -0.076 0.000 1.007 11 T CB 1.745 70.592 68.868 -0.034 0.000 1.289 11 T HN 0.437 nan 8.240 nan 0.000 0.508 12 E N 0.854 121.028 120.200 -0.043 0.000 2.086 12 E HA -0.163 4.187 4.350 0.000 0.000 0.200 12 E C 1.877 178.442 176.600 -0.058 0.000 1.012 12 E CA 1.687 58.056 56.400 -0.052 0.000 0.812 12 E CB -0.199 29.480 29.700 -0.036 0.000 0.743 12 E HN 0.736 nan 8.360 nan 0.000 0.453 13 K N 0.306 120.691 120.400 -0.025 0.000 2.147 13 K HA -0.087 4.233 4.320 0.000 0.000 0.205 13 K C 2.070 178.645 176.600 -0.041 0.000 1.049 13 K CA 1.113 57.385 56.287 -0.025 0.000 0.936 13 K CB -0.130 32.374 32.500 0.007 0.000 0.722 13 K HN 0.187 nan 8.250 nan 0.000 0.446 14 A N 0.948 123.756 122.820 -0.019 0.000 1.873 14 A HA -0.149 4.171 4.320 0.000 0.000 0.215 14 A C 2.057 179.580 177.584 -0.101 0.000 1.186 14 A CA 1.378 53.394 52.037 -0.035 0.000 0.616 14 A CB -0.358 18.648 19.000 0.009 0.000 0.823 14 A HN 0.236 nan 8.150 nan 0.000 0.442 15 M N 0.501 120.028 119.600 -0.121 0.000 2.108 15 M HA -0.132 4.348 4.480 0.000 0.000 0.261 15 M C 1.692 177.831 176.300 -0.267 0.000 1.066 15 M CA 1.252 56.452 55.300 -0.167 0.000 1.107 15 M CB -1.853 30.655 32.600 -0.153 0.000 1.356 15 M HN 0.400 nan 8.290 nan 0.000 0.406 16 N N 1.033 119.546 118.700 -0.311 0.000 2.069 16 N HA -0.164 4.576 4.740 0.000 0.000 0.191 16 N C 1.303 176.600 175.510 -0.355 0.000 1.031 16 N CA 1.442 54.173 53.050 -0.532 0.000 0.852 16 N CB -0.566 37.717 38.487 -0.340 0.000 1.018 16 N HN 0.320 nan 8.380 nan 0.000 0.423 17 D N 0.350 120.652 120.400 -0.164 0.000 2.263 17 D HA -0.104 4.536 4.640 0.000 0.000 0.208 17 D C 1.864 178.120 176.300 -0.073 0.000 0.971 17 D CA 0.428 54.384 54.000 -0.074 0.000 0.867 17 D CB -0.066 40.703 40.800 -0.052 0.000 0.929 17 D HN 0.315 nan 8.370 nan 0.000 0.492 18 M N -0.212 119.314 119.600 -0.124 0.000 2.248 18 M HA -0.083 4.397 4.480 0.000 0.000 0.265 18 M C 0.794 177.049 176.300 -0.074 0.000 1.079 18 M CA 1.228 56.469 55.300 -0.098 0.000 1.150 18 M CB 0.374 32.903 32.600 -0.118 0.000 1.366 18 M HN -0.205 nan 8.290 nan 0.000 0.433 19 D N -0.096 120.212 120.400 -0.153 0.000 2.137 19 D HA -0.041 4.599 4.640 0.000 0.000 0.202 19 D C 1.769 178.205 176.300 0.227 0.000 0.970 19 D CA 1.399 55.365 54.000 -0.056 0.000 0.837 19 D CB -0.177 40.486 40.800 -0.228 0.000 0.981 19 D HN 0.469 nan 8.370 nan 0.000 0.475 20 F N 0.256 120.201 119.950 -0.009 0.000 2.530 20 F HA 0.161 4.688 4.527 0.000 0.000 0.292 20 F C 1.859 177.655 175.800 -0.005 0.000 1.109 20 F CA 0.105 58.102 58.000 -0.006 0.000 1.450 20 F CB 0.462 39.459 39.000 -0.005 0.000 1.114 20 F HN -0.221 nan 8.300 nan 0.000 0.560 21 Q N -0.215 119.684 119.800 0.164 0.000 2.118 21 Q HA 0.078 4.418 4.340 0.000 0.000 0.219 21 Q C -0.353 175.679 176.000 0.053 0.000 0.794 21 Q CA -0.199 55.660 55.803 0.094 0.000 1.035 21 Q CB 0.579 29.363 28.738 0.076 0.000 1.177 21 Q HN 0.156 nan 8.270 nan 0.000 0.478 22 N N 1.869 120.596 118.700 0.044 0.000 2.727 22 N HA -0.179 4.561 4.740 0.000 0.000 0.249 22 N C -1.472 174.045 175.510 0.012 0.000 1.048 22 N CA 0.938 54.002 53.050 0.024 0.000 0.714 22 N CB -0.480 38.025 38.487 0.030 0.000 0.959 22 N HN 0.189 nan 8.380 nan 0.000 0.544 23 K N 0.148 120.547 120.400 -0.002 0.000 2.259 23 K HA 0.582 4.902 4.320 0.000 0.000 0.252 23 K C -0.338 176.234 176.600 -0.046 0.000 0.936 23 K CA -0.741 55.542 56.287 -0.007 0.000 0.810 23 K CB 1.583 34.082 32.500 -0.002 0.000 1.143 23 K HN 0.050 nan 8.250 nan 0.000 0.427 24 L N 2.321 123.519 121.223 -0.041 0.000 2.346 24 L HA 0.402 4.742 4.340 0.000 0.000 0.274 24 L C -0.447 176.312 176.870 -0.186 0.000 1.007 24 L CA -0.827 53.910 54.840 -0.170 0.000 0.818 24 L CB 1.934 43.886 42.059 -0.177 0.000 1.284 24 L HN 0.469 nan 8.230 nan 0.000 0.424 25 Q N 2.301 121.887 119.800 -0.356 0.000 2.316 25 Q HA 0.602 4.942 4.340 0.000 0.000 0.264 25 Q C -1.629 174.125 176.000 -0.410 0.000 0.987 25 Q CA -0.473 55.198 55.803 -0.220 0.000 0.852 25 Q CB 2.425 31.104 28.738 -0.098 0.000 1.287 25 Q HN 0.332 nan 8.270 nan 0.000 0.448 26 F N 0.306 120.247 119.950 -0.015 0.000 2.563 26 F HA 0.622 5.149 4.527 0.000 0.000 0.316 26 F C -0.087 175.668 175.800 -0.076 0.000 1.076 26 F CA -1.105 56.883 58.000 -0.020 0.000 0.921 26 F CB 1.555 40.545 39.000 -0.016 0.000 1.209 26 F HN 0.489 nan 8.300 nan 0.000 0.462 27 A N 2.168 124.994 122.820 0.010 0.000 2.276 27 A HA 0.735 5.055 4.320 0.000 0.000 0.300 27 A C -0.554 176.989 177.584 -0.067 0.000 1.235 27 A CA -0.434 51.511 52.037 -0.153 0.000 0.867 27 A CB 0.248 18.868 19.000 -0.635 0.000 1.137 27 A HN 0.910 nan 8.150 nan 0.000 0.527 28 V N 0.050 119.955 119.914 -0.014 0.000 3.141 28 V HA 0.559 4.679 4.120 0.000 0.000 0.312 28 V C -0.241 175.855 176.094 0.003 0.000 1.157 28 V CA -1.127 61.185 62.300 0.020 0.000 1.041 28 V CB 1.738 33.584 31.823 0.038 0.000 1.071 28 V HN 0.772 nan 8.190 nan 0.000 0.441 29 D N 2.081 122.503 120.400 0.036 0.000 2.417 29 D HA 0.018 4.658 4.640 0.000 0.000 0.250 29 D C 0.821 177.027 176.300 -0.157 0.000 1.166 29 D CA 0.454 54.409 54.000 -0.075 0.000 0.881 29 D CB 1.372 42.136 40.800 -0.061 0.000 1.164 29 D HN 0.873 nan 8.370 nan 0.000 0.467 30 D N 3.549 123.834 120.400 -0.192 0.000 2.403 30 D HA -0.176 4.464 4.640 0.000 0.000 0.227 30 D C 0.948 177.121 176.300 -0.212 0.000 0.995 30 D CA 0.458 54.361 54.000 -0.162 0.000 0.928 30 D CB 0.020 40.742 40.800 -0.129 0.000 0.887 30 D HN 0.436 nan 8.370 nan 0.000 0.529 31 R N 0.197 120.452 120.500 -0.408 0.000 2.300 31 R HA 0.291 4.631 4.340 0.000 0.000 0.199 31 R C 0.904 177.154 176.300 -0.084 0.000 0.920 31 R CA 0.093 55.965 56.100 -0.380 0.000 1.046 31 R CB 0.427 30.253 30.300 -0.791 0.000 0.984 31 R HN 0.077 nan 8.270 nan 0.000 0.493 32 A N 1.766 124.590 122.820 0.007 0.000 2.388 32 A HA 0.302 4.622 4.320 0.000 0.000 0.257 32 A C 0.492 178.139 177.584 0.106 0.000 1.095 32 A CA -0.376 51.800 52.037 0.232 0.000 0.791 32 A CB 0.506 19.663 19.000 0.261 0.000 1.029 32 A HN 0.284 nan 8.150 nan 0.000 0.489 33 S N 1.940 117.703 115.700 0.106 0.000 2.707 33 S HA 0.348 4.818 4.470 0.000 0.000 0.276 33 S C 0.814 175.438 174.600 0.041 0.000 1.179 33 S CA -0.451 57.783 58.200 0.057 0.000 0.992 33 S CB 0.963 64.194 63.200 0.052 0.000 1.030 33 S HN 0.647 nan 8.310 nan 0.000 0.554 34 K N 0.546 120.961 120.400 0.025 0.000 2.063 34 K HA -0.074 4.246 4.320 0.000 0.000 0.208 34 K C 2.221 178.829 176.600 0.014 0.000 1.048 34 K CA 1.473 57.770 56.287 0.017 0.000 0.928 34 K CB -0.953 31.555 32.500 0.013 0.000 0.713 34 K HN 0.804 nan 8.250 nan 0.000 0.442 35 G N 1.494 110.303 108.800 0.015 0.000 2.402 35 G HA2 -0.251 3.709 3.960 0.000 0.000 0.216 35 G HA3 -0.251 3.709 3.960 0.000 0.000 0.216 35 G C 1.154 176.057 174.900 0.005 0.000 1.162 35 G CA 0.616 45.721 45.100 0.009 0.000 0.777 35 G HN 0.334 nan 8.290 nan 0.000 0.539 36 E N -0.036 120.173 120.200 0.016 0.000 2.204 36 E HA -0.042 4.308 4.350 0.000 0.000 0.194 36 E C 2.617 179.217 176.600 -0.001 0.000 0.989 36 E CA 0.570 56.977 56.400 0.011 0.000 0.824 36 E CB 0.010 29.738 29.700 0.047 0.000 0.756 36 E HN 0.332 nan 8.360 nan 0.000 0.477 37 V N 1.252 121.167 119.914 0.001 0.000 2.379 37 V HA -0.206 3.914 4.120 0.000 0.000 0.245 37 V C 2.283 178.341 176.094 -0.059 0.000 1.044 37 V CA 1.652 63.932 62.300 -0.034 0.000 1.036 37 V CB -0.543 31.267 31.823 -0.020 0.000 0.664 37 V HN 0.298 nan 8.190 nan 0.000 0.453 38 A N 0.279 123.082 122.820 -0.029 0.000 1.845 38 A HA -0.259 4.061 4.320 0.000 0.000 0.215 38 A C 2.014 179.583 177.584 -0.025 0.000 1.195 38 A CA 2.105 54.129 52.037 -0.022 0.000 0.616 38 A CB -0.794 18.203 19.000 -0.005 0.000 0.832 38 A HN 0.519 nan 8.150 nan 0.000 0.443 39 D N 0.169 120.555 120.400 -0.022 0.000 2.106 39 D HA -0.165 4.475 4.640 0.000 0.000 0.191 39 D C 2.258 178.538 176.300 -0.034 0.000 0.997 39 D CA 1.879 55.864 54.000 -0.024 0.000 0.834 39 D CB -0.717 40.066 40.800 -0.028 0.000 0.956 39 D HN 0.429 nan 8.370 nan 0.000 0.448 40 A N 0.726 123.516 122.820 -0.050 0.000 1.917 40 A HA -0.187 4.133 4.320 0.000 0.000 0.219 40 A C 2.610 180.162 177.584 -0.053 0.000 1.182 40 A CA 1.774 53.772 52.037 -0.064 0.000 0.633 40 A CB -0.860 18.094 19.000 -0.077 0.000 0.819 40 A HN 0.178 nan 8.150 nan 0.000 0.448 41 V N 0.115 119.989 119.914 -0.068 0.000 2.343 41 V HA -0.263 3.857 4.120 0.000 0.000 0.247 41 V C 2.394 178.564 176.094 0.127 0.000 1.051 41 V CA 2.233 64.532 62.300 -0.003 0.000 1.036 41 V CB -0.891 30.847 31.823 -0.142 0.000 0.654 41 V HN 0.649 nan 8.190 nan 0.000 0.451 42 E N 0.065 120.295 120.200 0.051 0.000 2.077 42 E HA -0.238 4.112 4.350 0.000 0.000 0.193 42 E C 2.185 178.813 176.600 0.046 0.000 0.989 42 E CA 1.443 57.879 56.400 0.059 0.000 0.800 42 E CB -0.164 29.552 29.700 0.026 0.000 0.746 42 E HN 0.695 nan 8.360 nan 0.000 0.452 43 E N 0.413 120.616 120.200 0.005 0.000 2.208 43 E HA -0.143 4.207 4.350 0.000 0.000 0.193 43 E C 2.129 178.686 176.600 -0.071 0.000 0.988 43 E CA 0.540 56.922 56.400 -0.029 0.000 0.828 43 E CB 0.135 29.807 29.700 -0.045 0.000 0.763 43 E HN 0.137 nan 8.360 nan 0.000 0.478 44 Q N -0.705 119.031 119.800 -0.107 0.000 2.250 44 Q HA -0.028 4.312 4.340 0.000 0.000 0.200 44 Q C 0.704 176.390 176.000 -0.524 0.000 0.941 44 Q CA 1.079 56.668 55.803 -0.357 0.000 0.872 44 Q CB 0.380 28.797 28.738 -0.536 0.000 0.965 44 Q HN 0.451 nan 8.270 nan 0.000 0.480 45 Y N -0.187 120.121 120.300 0.014 0.000 2.641 45 Y HA 0.208 4.758 4.550 0.000 0.000 0.248 45 Y C -0.150 175.767 175.900 0.027 0.000 1.170 45 Y CA -0.986 57.136 58.100 0.036 0.000 1.201 45 Y CB 0.590 39.094 38.460 0.072 0.000 1.232 45 Y HN -0.001 nan 8.280 nan 0.000 0.537 46 D N 2.189 122.660 120.400 0.117 0.000 2.890 46 D HA -0.143 4.497 4.640 0.000 0.000 0.226 46 D C -0.546 175.809 176.300 0.092 0.000 1.207 46 D CA 1.081 55.127 54.000 0.077 0.000 0.764 46 D CB -0.515 40.314 40.800 0.048 0.000 0.948 46 D HN 0.294 nan 8.370 nan 0.000 0.404 47 V N -1.121 118.852 119.914 0.099 0.000 3.156 47 V HA 0.818 4.938 4.120 0.000 0.000 0.310 47 V C 0.024 176.152 176.094 0.057 0.000 1.234 47 V CA -0.562 61.786 62.300 0.079 0.000 1.065 47 V CB 2.331 34.209 31.823 0.092 0.000 1.088 47 V HN 0.108 nan 8.190 nan 0.000 0.451 48 T N 1.328 115.909 114.554 0.044 0.000 2.770 48 T HA 0.626 4.976 4.350 0.000 0.000 0.283 48 T C -0.448 174.271 174.700 0.032 0.000 0.988 48 T CA -0.268 61.852 62.100 0.033 0.000 0.957 48 T CB 1.206 70.089 68.868 0.026 0.000 0.930 48 T HN 0.720 nan 8.240 nan 0.000 0.443 49 V N 4.160 124.090 119.914 0.028 0.000 2.461 49 V HA 0.219 4.339 4.120 0.000 0.000 0.275 49 V C 1.023 177.130 176.094 0.021 0.000 1.047 49 V CA -0.275 62.041 62.300 0.026 0.000 0.955 49 V CB 1.367 33.202 31.823 0.020 0.000 0.988 49 V HN 0.845 nan 8.190 nan 0.000 0.471 50 E N 2.568 122.782 120.200 0.023 0.000 2.132 50 E HA 0.099 4.449 4.350 0.000 0.000 0.193 50 E C 0.548 177.159 176.600 0.018 0.000 0.951 50 E CA 0.490 56.902 56.400 0.019 0.000 0.843 50 E CB 0.604 30.316 29.700 0.020 0.000 0.807 50 E HN 0.758 nan 8.360 nan 0.000 0.467 51 Q N -0.007 119.805 119.800 0.021 0.000 2.418 51 Q HA 0.457 4.797 4.340 0.000 0.000 0.282 51 Q C -1.874 174.140 176.000 0.023 0.000 1.044 51 Q CA -0.476 55.338 55.803 0.019 0.000 0.813 51 Q CB 2.546 31.295 28.738 0.017 0.000 1.428 51 Q HN -0.129 nan 8.270 nan 0.000 0.402 52 V N 3.312 123.237 119.914 0.020 0.000 2.569 52 V HA 0.475 4.595 4.120 0.000 0.000 0.301 52 V C -0.817 175.287 176.094 0.017 0.000 1.044 52 V CA -0.771 61.542 62.300 0.023 0.000 0.874 52 V CB 1.931 33.766 31.823 0.020 0.000 1.002 52 V HN 0.775 nan 8.190 nan 0.000 0.424 53 N N 2.356 121.066 118.700 0.016 0.000 2.361 53 N HA 0.730 5.470 4.740 0.000 0.000 0.302 53 N C -0.527 174.985 175.510 0.003 0.000 1.074 53 N CA -0.403 52.652 53.050 0.007 0.000 0.850 53 N CB 2.800 41.289 38.487 0.003 0.000 1.228 53 N HN 0.786 nan 8.380 nan 0.000 0.491 54 T N -1.458 113.094 114.554 -0.003 0.000 2.916 54 T HA 0.473 4.823 4.350 0.000 0.000 0.292 54 T C -0.749 173.939 174.700 -0.019 0.000 1.064 54 T CA -0.828 61.266 62.100 -0.009 0.000 1.011 54 T CB 2.672 71.537 68.868 -0.005 0.000 1.152 54 T HN 0.475 nan 8.240 nan 0.000 0.510 55 Q N 0.751 120.533 119.800 -0.029 0.000 2.327 55 Q HA 0.252 4.592 4.340 0.000 0.000 0.265 55 Q C -1.722 174.256 176.000 -0.036 0.000 0.993 55 Q CA -0.674 55.110 55.803 -0.033 0.000 0.885 55 Q CB 1.723 30.435 28.738 -0.044 0.000 1.379 55 Q HN 0.726 nan 8.270 nan 0.000 0.408 56 N N 2.518 121.200 118.700 -0.030 0.000 2.406 56 N HA 0.196 4.936 4.740 0.000 0.000 0.251 56 N C -0.732 174.762 175.510 -0.026 0.000 1.069 56 N CA 0.210 53.242 53.050 -0.031 0.000 0.947 56 N CB 1.481 39.950 38.487 -0.029 0.000 1.111 56 N HN 0.512 nan 8.380 nan 0.000 0.497 57 T N 2.073 116.612 114.554 -0.026 0.000 2.828 57 T HA 0.133 4.483 4.350 0.000 0.000 0.290 57 T C 1.718 176.414 174.700 -0.006 0.000 1.019 57 T CA -0.245 61.846 62.100 -0.016 0.000 1.031 57 T CB 0.660 69.522 68.868 -0.010 0.000 1.001 57 T HN 0.247 nan 8.240 nan 0.000 0.531 58 M N 1.783 121.384 119.600 0.001 0.000 2.654 58 M HA 0.102 4.582 4.480 0.000 0.000 0.217 58 M C 0.112 176.419 176.300 0.011 0.000 1.183 58 M CA 0.441 55.744 55.300 0.004 0.000 0.991 58 M CB -0.930 31.673 32.600 0.005 0.000 1.749 58 M HN 0.426 nan 8.290 nan 0.000 0.475 59 D N -0.574 119.836 120.400 0.016 0.000 2.433 59 D HA 0.298 4.938 4.640 0.000 0.000 0.211 59 D C 1.432 177.743 176.300 0.017 0.000 1.114 59 D CA 0.504 54.520 54.000 0.025 0.000 0.837 59 D CB 0.629 41.459 40.800 0.049 0.000 0.984 59 D HN 0.453 nan 8.370 nan 0.000 0.505 60 G N 1.030 109.832 108.800 0.003 0.000 2.159 60 G HA2 -0.273 3.687 3.960 0.000 0.000 0.256 60 G HA3 -0.273 3.687 3.960 0.000 0.000 0.256 60 G C 0.256 175.147 174.900 -0.015 0.000 0.977 60 G CA 0.231 45.326 45.100 -0.008 0.000 0.652 60 G HN 0.385 nan 8.290 nan 0.000 0.531 61 E N -0.692 119.504 120.200 -0.007 0.000 2.316 61 E HA 0.624 4.974 4.350 0.000 0.000 0.258 61 E C -0.293 176.291 176.600 -0.027 0.000 0.952 61 E CA -1.039 55.353 56.400 -0.014 0.000 0.818 61 E CB 1.573 31.281 29.700 0.012 0.000 1.260 61 E HN 0.156 nan 8.360 nan 0.000 0.416 62 K N 1.398 121.777 120.400 -0.035 0.000 2.244 62 K HA 0.275 4.595 4.320 0.000 0.000 0.260 62 K C -1.078 175.499 176.600 -0.038 0.000 0.951 62 K CA -0.539 55.725 56.287 -0.038 0.000 0.826 62 K CB 1.348 33.824 32.500 -0.040 0.000 1.108 62 K HN 0.284 nan 8.250 nan 0.000 0.433 63 K N 2.563 122.929 120.400 -0.057 0.000 2.182 63 K HA 0.550 4.870 4.320 0.000 0.000 0.262 63 K C -1.581 174.992 176.600 -0.046 0.000 0.957 63 K CA -0.650 55.583 56.287 -0.089 0.000 0.842 63 K CB 1.725 34.103 32.500 -0.204 0.000 1.099 63 K HN 0.662 nan 8.250 nan 0.000 0.438 64 A N 3.172 125.996 122.820 0.006 0.000 2.355 64 A HA 0.533 4.853 4.320 0.000 0.000 0.317 64 A C -1.243 176.384 177.584 0.072 0.000 1.094 64 A CA -0.737 51.330 52.037 0.049 0.000 0.764 64 A CB 1.591 20.644 19.000 0.089 0.000 1.230 64 A HN 0.452 nan 8.150 nan 0.000 0.448 65 V N 3.351 123.291 119.914 0.044 0.000 2.293 65 V HA 0.317 4.437 4.120 0.000 0.000 0.275 65 V C -0.414 175.720 176.094 0.066 0.000 1.021 65 V CA -0.417 61.905 62.300 0.037 0.000 0.815 65 V CB 1.082 32.905 31.823 0.000 0.000 1.025 65 V HN 0.609 nan 8.190 nan 0.000 0.448 66 V N 5.721 125.704 119.914 0.116 0.000 2.333 66 V HA 0.440 4.560 4.120 0.000 0.000 0.274 66 V C 0.403 176.542 176.094 0.076 0.000 1.028 66 V CA -0.635 61.733 62.300 0.113 0.000 0.851 66 V CB 1.274 33.212 31.823 0.193 0.000 1.000 66 V HN 0.820 nan 8.190 nan 0.000 0.456 67 R N 4.835 125.364 120.500 0.048 0.000 2.254 67 R HA 0.598 4.938 4.340 0.000 0.000 0.318 67 R C -0.749 175.572 176.300 0.036 0.000 1.031 67 R CA -0.490 55.632 56.100 0.035 0.000 0.905 67 R CB 0.697 31.013 30.300 0.028 0.000 1.050 67 R HN 0.679 nan 8.270 nan 0.000 0.456 68 L N 2.223 123.466 121.223 0.032 0.000 2.431 68 L HA 0.357 4.697 4.340 0.000 0.000 0.260 68 L C 0.702 177.588 176.870 0.027 0.000 1.098 68 L CA -0.812 54.047 54.840 0.031 0.000 0.800 68 L CB 1.465 43.542 42.059 0.030 0.000 1.210 68 L HN 0.743 nan 8.230 nan 0.000 0.465 69 S N -1.052 114.663 115.700 0.026 0.000 2.614 69 S HA 0.097 4.567 4.470 0.000 0.000 0.265 69 S C 0.636 175.250 174.600 0.022 0.000 1.303 69 S CA -0.622 57.592 58.200 0.023 0.000 1.000 69 S CB 0.794 64.007 63.200 0.021 0.000 0.935 69 S HN 0.655 nan 8.310 nan 0.000 0.551 70 E N 0.172 120.384 120.200 0.020 0.000 2.401 70 E HA -0.140 4.210 4.350 0.000 0.000 0.199 70 E C 0.744 177.356 176.600 0.020 0.000 1.023 70 E CA 0.667 57.078 56.400 0.020 0.000 0.859 70 E CB -0.130 29.581 29.700 0.017 0.000 0.780 70 E HN 0.611 nan 8.360 nan 0.000 0.523 71 D N 0.975 121.387 120.400 0.020 0.000 2.224 71 D HA -0.051 4.589 4.640 0.000 0.000 0.205 71 D C 0.318 176.632 176.300 0.023 0.000 0.965 71 D CA 0.841 54.853 54.000 0.020 0.000 0.852 71 D CB 0.219 41.031 40.800 0.020 0.000 0.947 71 D HN 0.157 nan 8.370 nan 0.000 0.494 72 D N 0.165 120.581 120.400 0.026 0.000 2.326 72 D HA 0.147 4.787 4.640 0.000 0.000 0.251 72 D C -0.428 175.887 176.300 0.025 0.000 1.023 72 D CA -0.286 53.731 54.000 0.029 0.000 0.966 72 D CB 1.814 42.635 40.800 0.034 0.000 1.156 72 D HN -0.100 nan 8.370 nan 0.000 0.494 73 D N 0.046 120.460 120.400 0.024 0.000 2.440 73 D HA 0.300 4.940 4.640 0.000 0.000 0.252 73 D C 0.580 176.886 176.300 0.010 0.000 1.180 73 D CA -0.573 53.439 54.000 0.019 0.000 0.894 73 D CB 1.658 42.470 40.800 0.020 0.000 1.111 73 D HN 0.332 nan 8.370 nan 0.000 0.544 74 A N 4.095 126.915 122.820 0.000 0.000 1.884 74 A HA -0.297 4.023 4.320 0.000 0.000 0.219 74 A C 1.918 179.484 177.584 -0.031 0.000 1.197 74 A CA 1.774 53.797 52.037 -0.024 0.000 0.637 74 A CB -0.511 18.470 19.000 -0.032 0.000 0.827 74 A HN 0.738 nan 8.150 nan 0.000 0.450 75 Q N -0.630 119.157 119.800 -0.021 0.000 2.096 75 Q HA -0.273 4.067 4.340 0.000 0.000 0.208 75 Q C 2.021 178.014 176.000 -0.012 0.000 0.993 75 Q CA 2.063 57.854 55.803 -0.021 0.000 0.862 75 Q CB -0.319 28.416 28.738 -0.006 0.000 0.915 75 Q HN 0.820 nan 8.270 nan 0.000 0.416 76 E N -0.136 120.065 120.200 0.002 0.000 2.107 76 E HA -0.112 4.238 4.350 0.000 0.000 0.191 76 E C 2.132 178.744 176.600 0.021 0.000 0.982 76 E CA 1.033 57.441 56.400 0.013 0.000 0.809 76 E CB 0.080 29.793 29.700 0.020 0.000 0.756 76 E HN 0.132 nan 8.360 nan 0.000 0.459 77 V N 1.881 121.805 119.914 0.016 0.000 2.216 77 V HA -0.290 3.830 4.120 0.000 0.000 0.243 77 V C 2.449 178.555 176.094 0.021 0.000 1.044 77 V CA 2.034 64.352 62.300 0.031 0.000 0.995 77 V CB -0.948 30.870 31.823 -0.008 0.000 0.633 77 V HN 0.321 nan 8.190 nan 0.000 0.446 78 A N 0.855 123.652 122.820 -0.040 0.000 2.042 78 A HA -0.245 4.075 4.320 0.000 0.000 0.222 78 A C 2.372 179.951 177.584 -0.007 0.000 1.167 78 A CA 2.421 54.428 52.037 -0.051 0.000 0.649 78 A CB -0.839 18.099 19.000 -0.104 0.000 0.809 78 A HN 0.772 nan 8.150 nan 0.000 0.457 79 S N -0.117 115.583 115.700 -0.000 0.000 2.603 79 S HA -0.082 4.388 4.470 0.000 0.000 0.229 79 S C 1.447 176.063 174.600 0.027 0.000 0.972 79 S CA 0.665 58.869 58.200 0.008 0.000 0.935 79 S CB -0.329 62.873 63.200 0.004 0.000 0.769 79 S HN 0.814 nan 8.310 nan 0.000 0.536 80 R N 1.197 121.727 120.500 0.050 0.000 2.507 80 R HA 0.484 4.824 4.340 0.000 0.000 0.298 80 R C 0.422 176.770 176.300 0.079 0.000 0.999 80 R CA -0.282 55.856 56.100 0.063 0.000 1.082 80 R CB -0.566 29.779 30.300 0.075 0.000 1.246 80 R HN 0.643 nan 8.270 nan 0.000 0.553 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 61.354 61.300 0.090 0.000 0.000 81 I CB 0.000 38.098 38.000 0.164 0.000 0.000 81 I HN 0.000 nan 8.210 nan 0.000 0.000