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 1vq7_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 0.000 174.609 174.600 0.014 0.000 1.055 1 S CA 0.000 58.190 58.200 -0.016 0.000 1.107 1 S CB 0.000 63.123 63.200 -0.128 0.000 0.593 2 W N 3.215 124.517 121.300 0.003 0.000 2.170 2 W HA 0.538 5.198 4.660 0.000 0.000 0.336 2 W C -0.720 175.800 176.519 0.002 0.000 1.283 2 W CA -0.187 57.161 57.345 0.005 0.000 1.224 2 W CB -0.099 29.365 29.460 0.006 0.000 1.132 2 W HN 0.521 nan 8.180 nan 0.000 0.571 3 D N 1.308 121.855 120.400 0.245 0.000 2.277 3 D HA 0.190 4.830 4.640 0.000 0.000 0.250 3 D C 1.122 177.600 176.300 0.296 0.000 1.032 3 D CA -0.614 53.451 54.000 0.109 0.000 0.947 3 D CB 2.798 43.648 40.800 0.084 0.000 1.159 3 D HN 0.120 nan 8.370 nan 0.000 0.460 4 V N 0.855 120.855 119.914 0.144 0.000 2.302 4 V HA -0.050 4.070 4.120 0.000 0.000 0.243 4 V C 1.176 177.357 176.094 0.146 0.000 1.036 4 V CA 0.950 63.383 62.300 0.221 0.000 1.020 4 V CB -0.098 31.774 31.823 0.082 0.000 0.657 4 V HN 0.441 nan 8.190 nan 0.000 0.453 5 I N 0.199 120.811 120.570 0.070 0.000 2.365 5 I HA 0.200 4.370 4.170 0.000 0.000 0.291 5 I C 1.007 177.191 176.117 0.111 0.000 1.004 5 I CA 0.045 61.378 61.300 0.054 0.000 1.311 5 I CB 1.382 39.377 38.000 -0.009 0.000 1.401 5 I HN 0.081 nan 8.210 nan 0.000 0.491 6 K N 3.590 124.057 120.400 0.111 0.000 2.240 6 K HA 0.172 4.492 4.320 0.000 0.000 0.202 6 K C -0.467 176.290 176.600 0.261 0.000 1.053 6 K CA 0.392 56.773 56.287 0.157 0.000 0.973 6 K CB 0.397 32.972 32.500 0.125 0.000 0.924 6 K HN 0.829 nan 8.250 nan 0.000 0.477 7 H N -2.970 116.232 119.070 0.221 0.000 2.951 7 H HA 0.249 4.805 4.556 0.000 0.000 0.292 7 H C -3.289 172.188 175.328 0.248 0.000 1.412 7 H CA -1.824 54.357 56.048 0.222 0.000 1.206 7 H CB 0.364 30.202 29.762 0.126 0.000 1.862 7 H HN -0.245 nan 8.280 nan 0.000 0.502 8 P HA 0.060 nan 4.420 nan 0.000 0.271 8 P C -0.591 176.747 177.300 0.062 0.000 1.220 8 P CA 0.044 63.128 63.100 -0.027 0.000 0.768 8 P CB 0.254 31.915 31.700 -0.065 0.000 0.848 9 H N 4.347 123.327 119.070 -0.149 0.000 3.008 9 H HA 0.188 4.744 4.556 0.000 0.000 0.268 9 H C -0.751 174.529 175.328 -0.079 0.000 1.323 9 H CA -0.225 55.791 56.048 -0.053 0.000 1.401 9 H CB 0.117 29.827 29.762 -0.086 0.000 1.556 9 H HN 0.110 nan 8.280 nan 0.000 0.502 10 V N 6.686 126.487 119.914 -0.188 0.000 2.334 10 V HA 0.404 4.524 4.120 0.000 0.000 0.267 10 V C -0.342 175.637 176.094 -0.193 0.000 1.040 10 V CA 0.281 62.490 62.300 -0.152 0.000 0.866 10 V CB 0.760 32.523 31.823 -0.101 0.000 1.019 10 V HN 0.939 nan 8.190 nan 0.000 0.468 11 T N 1.638 116.117 114.554 -0.124 0.000 2.787 11 T HA 0.514 4.864 4.350 0.000 0.000 0.297 11 T C 0.596 175.264 174.700 -0.054 0.000 1.221 11 T CA -0.100 61.945 62.100 -0.090 0.000 1.006 11 T CB 1.628 70.465 68.868 -0.052 0.000 1.328 11 T HN 0.455 nan 8.240 nan 0.000 0.509 12 E N 0.969 121.141 120.200 -0.046 0.000 2.049 12 E HA -0.133 4.217 4.350 0.000 0.000 0.198 12 E C 1.940 178.503 176.600 -0.061 0.000 1.007 12 E CA 1.647 58.015 56.400 -0.055 0.000 0.809 12 E CB -0.222 29.454 29.700 -0.039 0.000 0.749 12 E HN 0.729 nan 8.360 nan 0.000 0.450 13 K N 0.513 120.897 120.400 -0.027 0.000 2.063 13 K HA -0.150 4.170 4.320 0.000 0.000 0.208 13 K C 2.165 178.740 176.600 -0.042 0.000 1.048 13 K CA 1.323 57.593 56.287 -0.027 0.000 0.928 13 K CB -0.234 32.269 32.500 0.005 0.000 0.713 13 K HN 0.182 nan 8.250 nan 0.000 0.442 14 A N 1.068 123.881 122.820 -0.011 0.000 1.908 14 A HA -0.195 4.125 4.320 0.000 0.000 0.218 14 A C 2.096 179.625 177.584 -0.091 0.000 1.181 14 A CA 1.706 53.729 52.037 -0.024 0.000 0.627 14 A CB -0.427 18.592 19.000 0.031 0.000 0.818 14 A HN 0.283 nan 8.150 nan 0.000 0.445 15 M N 0.098 119.631 119.600 -0.112 0.000 2.086 15 M HA -0.125 4.355 4.480 0.000 0.000 0.261 15 M C 1.834 177.988 176.300 -0.243 0.000 1.067 15 M CA 1.226 56.432 55.300 -0.157 0.000 1.116 15 M CB -1.862 30.649 32.600 -0.149 0.000 1.348 15 M HN 0.431 nan 8.290 nan 0.000 0.407 16 N N 0.932 119.459 118.700 -0.289 0.000 2.137 16 N HA -0.186 4.554 4.740 0.000 0.000 0.190 16 N C 1.216 176.534 175.510 -0.321 0.000 1.017 16 N CA 1.597 54.360 53.050 -0.479 0.000 0.859 16 N CB -0.311 37.998 38.487 -0.297 0.000 1.002 16 N HN 0.345 nan 8.380 nan 0.000 0.428 17 D N 0.359 120.671 120.400 -0.146 0.000 2.178 17 D HA -0.071 4.569 4.640 0.000 0.000 0.202 17 D C 1.962 178.229 176.300 -0.055 0.000 0.974 17 D CA 0.462 54.427 54.000 -0.058 0.000 0.841 17 D CB -0.068 40.705 40.800 -0.045 0.000 0.953 17 D HN 0.282 nan 8.370 nan 0.000 0.478 18 M N 0.149 119.687 119.600 -0.103 0.000 2.123 18 M HA -0.126 4.354 4.480 0.000 0.000 0.263 18 M C 0.928 177.194 176.300 -0.057 0.000 1.069 18 M CA 1.468 56.719 55.300 -0.082 0.000 1.133 18 M CB 0.216 32.753 32.600 -0.106 0.000 1.356 18 M HN -0.179 nan 8.290 nan 0.000 0.415 19 D N -0.125 120.197 120.400 -0.131 0.000 2.123 19 D HA -0.091 4.549 4.640 0.000 0.000 0.200 19 D C 1.841 178.276 176.300 0.224 0.000 0.976 19 D CA 1.500 55.470 54.000 -0.049 0.000 0.831 19 D CB -0.256 40.403 40.800 -0.234 0.000 0.974 19 D HN 0.483 nan 8.370 nan 0.000 0.469 20 F N 0.147 120.091 119.950 -0.010 0.000 2.446 20 F HA 0.122 4.649 4.527 0.000 0.000 0.292 20 F C 1.823 177.619 175.800 -0.007 0.000 1.096 20 F CA 0.159 58.155 58.000 -0.007 0.000 1.438 20 F CB 0.416 39.412 39.000 -0.006 0.000 1.107 20 F HN -0.187 nan 8.300 nan 0.000 0.546 21 Q N -0.389 119.516 119.800 0.174 0.000 2.127 21 Q HA 0.096 4.436 4.340 0.000 0.000 0.222 21 Q C -0.411 175.622 176.000 0.055 0.000 0.794 21 Q CA -0.197 55.664 55.803 0.097 0.000 1.010 21 Q CB 0.613 29.400 28.738 0.082 0.000 1.170 21 Q HN 0.136 nan 8.270 nan 0.000 0.479 22 N N 1.827 120.555 118.700 0.047 0.000 2.738 22 N HA -0.164 4.576 4.740 0.000 0.000 0.249 22 N C -1.533 173.984 175.510 0.011 0.000 1.047 22 N CA 0.861 53.926 53.050 0.025 0.000 0.707 22 N CB -0.534 37.970 38.487 0.030 0.000 0.937 22 N HN 0.201 nan 8.380 nan 0.000 0.545 23 K N 0.224 120.622 120.400 -0.004 0.000 2.259 23 K HA 0.582 4.902 4.320 0.000 0.000 0.252 23 K C -0.331 176.235 176.600 -0.056 0.000 0.936 23 K CA -0.690 55.589 56.287 -0.013 0.000 0.810 23 K CB 1.545 34.039 32.500 -0.009 0.000 1.143 23 K HN 0.064 nan 8.250 nan 0.000 0.427 24 L N 2.561 123.749 121.223 -0.058 0.000 2.329 24 L HA 0.388 4.728 4.340 0.000 0.000 0.279 24 L C -0.424 176.298 176.870 -0.248 0.000 1.014 24 L CA -0.751 53.967 54.840 -0.202 0.000 0.814 24 L CB 1.821 43.776 42.059 -0.174 0.000 1.257 24 L HN 0.466 nan 8.230 nan 0.000 0.424 25 Q N 2.543 122.097 119.800 -0.410 0.000 2.307 25 Q HA 0.590 4.930 4.340 0.000 0.000 0.262 25 Q C -1.538 174.162 176.000 -0.499 0.000 0.961 25 Q CA -0.422 55.213 55.803 -0.279 0.000 0.882 25 Q CB 2.169 30.831 28.738 -0.126 0.000 1.264 25 Q HN 0.344 nan 8.270 nan 0.000 0.446 26 F N 0.288 120.217 119.950 -0.034 0.000 2.593 26 F HA 0.659 5.186 4.527 0.000 0.000 0.320 26 F C -0.078 175.666 175.800 -0.094 0.000 1.060 26 F CA -1.150 56.822 58.000 -0.048 0.000 0.940 26 F CB 1.521 40.497 39.000 -0.040 0.000 1.268 26 F HN 0.467 nan 8.300 nan 0.000 0.475 27 A N 1.978 124.794 122.820 -0.008 0.000 2.252 27 A HA 0.720 5.040 4.320 0.000 0.000 0.309 27 A C -0.595 176.963 177.584 -0.043 0.000 1.285 27 A CA -0.494 51.462 52.037 -0.135 0.000 0.900 27 A CB 0.083 18.760 19.000 -0.539 0.000 1.157 27 A HN 0.782 nan 8.150 nan 0.000 0.536 28 V N 0.007 119.927 119.914 0.010 0.000 3.166 28 V HA 0.566 4.686 4.120 0.000 0.000 0.317 28 V C -0.084 176.022 176.094 0.020 0.000 1.136 28 V CA -1.130 61.193 62.300 0.039 0.000 1.035 28 V CB 1.627 33.480 31.823 0.051 0.000 1.110 28 V HN 0.746 nan 8.190 nan 0.000 0.450 29 D N 1.798 122.224 120.400 0.043 0.000 2.348 29 D HA 0.040 4.680 4.640 0.000 0.000 0.253 29 D C 0.779 176.984 176.300 -0.160 0.000 1.161 29 D CA 0.274 54.228 54.000 -0.077 0.000 0.876 29 D CB 1.456 42.196 40.800 -0.099 0.000 1.160 29 D HN 0.864 nan 8.370 nan 0.000 0.459 30 D N 3.645 123.935 120.400 -0.183 0.000 2.384 30 D HA -0.183 4.457 4.640 0.000 0.000 0.222 30 D C 0.975 177.148 176.300 -0.211 0.000 0.976 30 D CA 0.457 54.364 54.000 -0.156 0.000 0.915 30 D CB 0.010 40.736 40.800 -0.123 0.000 0.896 30 D HN 0.435 nan 8.370 nan 0.000 0.523 31 R N 0.369 120.620 120.500 -0.415 0.000 2.299 31 R HA 0.259 4.599 4.340 0.000 0.000 0.197 31 R C 0.847 177.052 176.300 -0.159 0.000 0.971 31 R CA 0.186 56.036 56.100 -0.417 0.000 1.030 31 R CB 0.298 30.079 30.300 -0.865 0.000 0.932 31 R HN 0.089 nan 8.270 nan 0.000 0.477 32 A N 1.805 124.582 122.820 -0.072 0.000 2.328 32 A HA 0.322 4.642 4.320 0.000 0.000 0.284 32 A C 0.432 178.072 177.584 0.092 0.000 1.160 32 A CA -0.477 51.668 52.037 0.181 0.000 0.818 32 A CB 0.609 19.762 19.000 0.256 0.000 1.087 32 A HN 0.264 nan 8.150 nan 0.000 0.504 33 S N 2.243 118.006 115.700 0.105 0.000 2.652 33 S HA 0.316 4.786 4.470 0.000 0.000 0.270 33 S C 0.838 175.466 174.600 0.046 0.000 1.243 33 S CA -0.395 57.840 58.200 0.059 0.000 0.999 33 S CB 0.980 64.213 63.200 0.055 0.000 0.973 33 S HN 0.654 nan 8.310 nan 0.000 0.544 34 K N 0.912 121.330 120.400 0.029 0.000 2.074 34 K HA -0.087 4.233 4.320 0.000 0.000 0.209 34 K C 2.246 178.857 176.600 0.019 0.000 1.048 34 K CA 1.554 57.854 56.287 0.022 0.000 0.926 34 K CB -0.985 31.525 32.500 0.016 0.000 0.713 34 K HN 0.824 nan 8.250 nan 0.000 0.444 35 G N 1.340 110.152 108.800 0.020 0.000 2.418 35 G HA2 -0.263 3.697 3.960 0.000 0.000 0.217 35 G HA3 -0.263 3.697 3.960 0.000 0.000 0.217 35 G C 1.133 176.040 174.900 0.012 0.000 1.158 35 G CA 0.763 45.872 45.100 0.014 0.000 0.771 35 G HN 0.356 nan 8.290 nan 0.000 0.545 36 E N -0.013 120.202 120.200 0.025 0.000 2.152 36 E HA -0.038 4.312 4.350 0.000 0.000 0.192 36 E C 2.668 179.275 176.600 0.010 0.000 0.983 36 E CA 0.650 57.063 56.400 0.022 0.000 0.818 36 E CB -0.025 29.712 29.700 0.061 0.000 0.758 36 E HN 0.335 nan 8.360 nan 0.000 0.467 37 V N 1.539 121.461 119.914 0.015 0.000 2.358 37 V HA -0.238 3.882 4.120 0.000 0.000 0.246 37 V C 2.378 178.446 176.094 -0.044 0.000 1.047 37 V CA 1.739 64.029 62.300 -0.016 0.000 1.035 37 V CB -0.709 31.113 31.823 -0.001 0.000 0.658 37 V HN 0.295 nan 8.190 nan 0.000 0.452 38 A N 0.240 123.049 122.820 -0.018 0.000 1.865 38 A HA -0.275 4.045 4.320 0.000 0.000 0.217 38 A C 2.014 179.586 177.584 -0.020 0.000 1.191 38 A CA 2.204 54.231 52.037 -0.015 0.000 0.623 38 A CB -0.726 18.273 19.000 -0.001 0.000 0.826 38 A HN 0.542 nan 8.150 nan 0.000 0.444 39 D N 0.069 120.459 120.400 -0.018 0.000 2.088 39 D HA -0.115 4.525 4.640 0.000 0.000 0.191 39 D C 2.339 178.622 176.300 -0.028 0.000 0.992 39 D CA 1.793 55.781 54.000 -0.020 0.000 0.831 39 D CB -0.817 39.969 40.800 -0.023 0.000 0.973 39 D HN 0.402 nan 8.370 nan 0.000 0.447 40 A N 0.933 123.727 122.820 -0.043 0.000 1.896 40 A HA -0.238 4.082 4.320 0.000 0.000 0.220 40 A C 2.625 180.185 177.584 -0.040 0.000 1.206 40 A CA 2.260 54.264 52.037 -0.055 0.000 0.647 40 A CB -1.054 17.905 19.000 -0.069 0.000 0.828 40 A HN 0.176 nan 8.150 nan 0.000 0.455 41 V N -0.028 119.843 119.914 -0.071 0.000 2.332 41 V HA -0.300 3.820 4.120 0.000 0.000 0.248 41 V C 2.426 178.596 176.094 0.126 0.000 1.055 41 V CA 2.398 64.681 62.300 -0.028 0.000 1.038 41 V CB -0.928 30.790 31.823 -0.175 0.000 0.651 41 V HN 0.661 nan 8.190 nan 0.000 0.450 42 E N -0.024 120.207 120.200 0.051 0.000 2.047 42 E HA -0.242 4.108 4.350 0.000 0.000 0.191 42 E C 2.213 178.844 176.600 0.051 0.000 0.987 42 E CA 1.468 57.904 56.400 0.060 0.000 0.799 42 E CB -0.168 29.548 29.700 0.026 0.000 0.752 42 E HN 0.690 nan 8.360 nan 0.000 0.449 43 E N 0.347 120.554 120.200 0.012 0.000 2.204 43 E HA -0.142 4.208 4.350 0.000 0.000 0.194 43 E C 2.055 178.620 176.600 -0.058 0.000 0.989 43 E CA 0.607 56.995 56.400 -0.021 0.000 0.824 43 E CB 0.169 29.846 29.700 -0.037 0.000 0.756 43 E HN 0.103 nan 8.360 nan 0.000 0.477 44 Q N -1.012 118.739 119.800 -0.081 0.000 2.339 44 Q HA 0.010 4.350 4.340 0.000 0.000 0.205 44 Q C 0.620 176.329 176.000 -0.486 0.000 0.925 44 Q CA 0.910 56.530 55.803 -0.305 0.000 0.898 44 Q CB 0.526 29.003 28.738 -0.436 0.000 1.013 44 Q HN 0.451 nan 8.270 nan 0.000 0.504 45 Y N -0.289 120.010 120.300 -0.002 0.000 2.527 45 Y HA 0.182 4.732 4.550 0.000 0.000 0.247 45 Y C -0.100 175.812 175.900 0.021 0.000 1.138 45 Y CA -0.834 57.281 58.100 0.026 0.000 1.228 45 Y CB 0.765 39.260 38.460 0.059 0.000 1.252 45 Y HN -0.012 nan 8.280 nan 0.000 0.531 46 D N 1.995 122.464 120.400 0.115 0.000 2.927 46 D HA -0.133 4.507 4.640 0.000 0.000 0.236 46 D C -0.749 175.604 176.300 0.089 0.000 1.163 46 D CA 1.097 55.141 54.000 0.074 0.000 0.801 46 D CB -0.671 40.157 40.800 0.047 0.000 0.975 46 D HN 0.264 nan 8.370 nan 0.000 0.413 47 V N -1.371 118.597 119.914 0.091 0.000 3.181 47 V HA 0.800 4.920 4.120 0.000 0.000 0.307 47 V C -0.001 176.124 176.094 0.052 0.000 1.310 47 V CA -0.659 61.685 62.300 0.073 0.000 1.067 47 V CB 2.280 34.154 31.823 0.086 0.000 1.081 47 V HN 0.111 nan 8.190 nan 0.000 0.453 48 T N 1.325 115.903 114.554 0.040 0.000 2.791 48 T HA 0.615 4.965 4.350 0.000 0.000 0.288 48 T C -0.493 174.223 174.700 0.028 0.000 0.999 48 T CA -0.233 61.885 62.100 0.030 0.000 0.952 48 T CB 1.225 70.107 68.868 0.024 0.000 0.938 48 T HN 0.717 nan 8.240 nan 0.000 0.444 49 V N 4.461 124.389 119.914 0.024 0.000 2.461 49 V HA 0.216 4.336 4.120 0.000 0.000 0.275 49 V C 1.053 177.159 176.094 0.019 0.000 1.047 49 V CA -0.233 62.080 62.300 0.023 0.000 0.955 49 V CB 1.357 33.191 31.823 0.018 0.000 0.988 49 V HN 0.834 nan 8.190 nan 0.000 0.471 50 E N 2.611 122.823 120.200 0.020 0.000 2.162 50 E HA 0.104 4.454 4.350 0.000 0.000 0.193 50 E C 0.548 177.158 176.600 0.016 0.000 0.953 50 E CA 0.488 56.898 56.400 0.017 0.000 0.849 50 E CB 0.618 30.328 29.700 0.017 0.000 0.810 50 E HN 0.756 nan 8.360 nan 0.000 0.470 51 Q N -0.082 119.730 119.800 0.019 0.000 2.377 51 Q HA 0.456 4.796 4.340 0.000 0.000 0.279 51 Q C -1.855 174.158 176.000 0.021 0.000 1.049 51 Q CA -0.493 55.320 55.803 0.017 0.000 0.825 51 Q CB 2.563 31.311 28.738 0.016 0.000 1.401 51 Q HN -0.147 nan 8.270 nan 0.000 0.404 52 V N 3.141 123.067 119.914 0.019 0.000 2.569 52 V HA 0.486 4.606 4.120 0.000 0.000 0.301 52 V C -0.857 175.247 176.094 0.016 0.000 1.044 52 V CA -0.743 61.570 62.300 0.023 0.000 0.874 52 V CB 1.907 33.742 31.823 0.021 0.000 1.002 52 V HN 0.782 nan 8.190 nan 0.000 0.424 53 N N 2.261 120.969 118.700 0.015 0.000 2.314 53 N HA 0.751 5.491 4.740 0.000 0.000 0.304 53 N C -0.607 174.903 175.510 0.001 0.000 1.073 53 N CA -0.483 52.570 53.050 0.005 0.000 0.822 53 N CB 2.795 41.282 38.487 0.000 0.000 1.280 53 N HN 0.791 nan 8.380 nan 0.000 0.489 54 T N -1.331 113.220 114.554 -0.004 0.000 2.930 54 T HA 0.463 4.813 4.350 0.000 0.000 0.290 54 T C -0.793 173.894 174.700 -0.021 0.000 1.052 54 T CA -0.804 61.289 62.100 -0.011 0.000 1.017 54 T CB 2.619 71.485 68.868 -0.005 0.000 1.137 54 T HN 0.487 nan 8.240 nan 0.000 0.511 55 Q N 0.785 120.567 119.800 -0.030 0.000 2.327 55 Q HA 0.263 4.603 4.340 0.000 0.000 0.265 55 Q C -1.723 174.255 176.000 -0.037 0.000 0.993 55 Q CA -0.694 55.089 55.803 -0.035 0.000 0.885 55 Q CB 1.776 30.486 28.738 -0.047 0.000 1.379 55 Q HN 0.721 nan 8.270 nan 0.000 0.408 56 N N 2.661 121.342 118.700 -0.031 0.000 2.469 56 N HA 0.179 4.919 4.740 0.000 0.000 0.239 56 N C -0.831 174.663 175.510 -0.027 0.000 1.053 56 N CA 0.168 53.200 53.050 -0.030 0.000 0.937 56 N CB 1.359 39.828 38.487 -0.029 0.000 1.163 56 N HN 0.520 nan 8.380 nan 0.000 0.509 57 T N 2.131 116.669 114.554 -0.027 0.000 2.856 57 T HA 0.070 4.420 4.350 0.000 0.000 0.306 57 T C 1.801 176.497 174.700 -0.007 0.000 1.062 57 T CA -0.106 61.983 62.100 -0.018 0.000 1.083 57 T CB 0.641 69.499 68.868 -0.015 0.000 0.984 57 T HN 0.241 nan 8.240 nan 0.000 0.542 58 M N 1.847 121.447 119.600 -0.001 0.000 2.696 58 M HA 0.059 4.539 4.480 0.000 0.000 0.220 58 M C 0.363 176.669 176.300 0.011 0.000 1.133 58 M CA 0.547 55.848 55.300 0.003 0.000 1.016 58 M CB -0.864 31.738 32.600 0.004 0.000 1.740 58 M HN 0.446 nan 8.290 nan 0.000 0.502 59 D N -0.544 119.866 120.400 0.017 0.000 2.398 59 D HA 0.277 4.917 4.640 0.000 0.000 0.210 59 D C 1.480 177.792 176.300 0.020 0.000 1.094 59 D CA 0.640 54.657 54.000 0.028 0.000 0.839 59 D CB 0.641 41.472 40.800 0.052 0.000 0.963 59 D HN 0.470 nan 8.370 nan 0.000 0.506 60 G N 0.969 109.773 108.800 0.007 0.000 2.176 60 G HA2 -0.261 3.699 3.960 0.000 0.000 0.253 60 G HA3 -0.261 3.699 3.960 0.000 0.000 0.253 60 G C 0.252 175.146 174.900 -0.009 0.000 0.979 60 G CA 0.166 45.263 45.100 -0.004 0.000 0.641 60 G HN 0.394 nan 8.290 nan 0.000 0.530 61 E N -0.510 119.690 120.200 0.001 0.000 2.299 61 E HA 0.613 4.963 4.350 0.000 0.000 0.260 61 E C -0.292 176.296 176.600 -0.019 0.000 0.944 61 E CA -1.017 55.380 56.400 -0.005 0.000 0.815 61 E CB 1.686 31.403 29.700 0.028 0.000 1.252 61 E HN 0.158 nan 8.360 nan 0.000 0.418 62 K N 1.439 121.823 120.400 -0.028 0.000 2.159 62 K HA 0.260 4.580 4.320 0.000 0.000 0.266 62 K C -0.962 175.618 176.600 -0.033 0.000 0.975 62 K CA -0.504 55.763 56.287 -0.033 0.000 0.865 62 K CB 1.174 33.654 32.500 -0.034 0.000 1.087 62 K HN 0.297 nan 8.250 nan 0.000 0.446 63 K N 2.221 122.588 120.400 -0.054 0.000 2.221 63 K HA 0.539 4.859 4.320 0.000 0.000 0.258 63 K C -1.710 174.861 176.600 -0.048 0.000 0.944 63 K CA -0.679 55.556 56.287 -0.088 0.000 0.823 63 K CB 1.785 34.166 32.500 -0.199 0.000 1.113 63 K HN 0.635 nan 8.250 nan 0.000 0.431 64 A N 3.363 126.181 122.820 -0.002 0.000 2.330 64 A HA 0.460 4.780 4.320 0.000 0.000 0.313 64 A C -1.178 176.439 177.584 0.055 0.000 1.124 64 A CA -0.735 51.327 52.037 0.040 0.000 0.774 64 A CB 1.473 20.524 19.000 0.086 0.000 1.198 64 A HN 0.456 nan 8.150 nan 0.000 0.465 65 V N 3.925 123.853 119.914 0.023 0.000 2.288 65 V HA 0.231 4.351 4.120 0.000 0.000 0.266 65 V C -0.155 175.967 176.094 0.047 0.000 1.048 65 V CA -0.343 61.966 62.300 0.015 0.000 0.842 65 V CB 0.774 32.590 31.823 -0.012 0.000 1.064 65 V HN 0.596 nan 8.190 nan 0.000 0.472 66 V N 5.891 125.862 119.914 0.094 0.000 2.364 66 V HA 0.405 4.525 4.120 0.000 0.000 0.272 66 V C 0.481 176.613 176.094 0.063 0.000 1.036 66 V CA -0.550 61.808 62.300 0.097 0.000 0.880 66 V CB 1.288 33.214 31.823 0.172 0.000 0.991 66 V HN 0.789 nan 8.190 nan 0.000 0.460 67 R N 4.798 125.322 120.500 0.041 0.000 2.312 67 R HA 0.596 4.936 4.340 0.000 0.000 0.311 67 R C -0.813 175.505 176.300 0.030 0.000 1.004 67 R CA -0.550 55.568 56.100 0.030 0.000 0.902 67 R CB 0.795 31.110 30.300 0.024 0.000 1.073 67 R HN 0.668 nan 8.270 nan 0.000 0.457 68 L N 2.262 123.502 121.223 0.027 0.000 2.416 68 L HA 0.349 4.689 4.340 0.000 0.000 0.262 68 L C 0.672 177.556 176.870 0.024 0.000 1.093 68 L CA -0.728 54.128 54.840 0.027 0.000 0.801 68 L CB 1.604 43.678 42.059 0.025 0.000 1.191 68 L HN 0.743 nan 8.230 nan 0.000 0.459 69 S N -0.796 114.918 115.700 0.024 0.000 2.632 69 S HA 0.130 4.600 4.470 0.000 0.000 0.267 69 S C 0.721 175.334 174.600 0.021 0.000 1.276 69 S CA -0.658 57.555 58.200 0.021 0.000 0.998 69 S CB 1.122 64.334 63.200 0.020 0.000 0.953 69 S HN 0.668 nan 8.310 nan 0.000 0.547 70 E N 0.670 120.881 120.200 0.019 0.000 2.219 70 E HA -0.201 4.149 4.350 0.000 0.000 0.198 70 E C 1.115 177.727 176.600 0.019 0.000 0.998 70 E CA 1.537 57.948 56.400 0.019 0.000 0.818 70 E CB -0.191 29.518 29.700 0.016 0.000 0.741 70 E HN 0.651 nan 8.360 nan 0.000 0.477 71 D N 0.944 121.355 120.400 0.019 0.000 2.178 71 D HA -0.074 4.566 4.640 0.000 0.000 0.201 71 D C 0.307 176.621 176.300 0.024 0.000 0.980 71 D CA 0.910 54.922 54.000 0.020 0.000 0.842 71 D CB -0.001 40.811 40.800 0.020 0.000 0.948 71 D HN 0.192 nan 8.370 nan 0.000 0.472 72 D N 0.822 121.237 120.400 0.026 0.000 2.253 72 D HA 0.123 4.763 4.640 0.000 0.000 0.249 72 D C -0.305 176.011 176.300 0.027 0.000 1.049 72 D CA -0.102 53.917 54.000 0.030 0.000 0.929 72 D CB 1.876 42.697 40.800 0.035 0.000 1.176 72 D HN -0.088 nan 8.370 nan 0.000 0.437 73 D N 0.543 120.960 120.400 0.028 0.000 2.454 73 D HA 0.273 4.913 4.640 0.000 0.000 0.247 73 D C 0.714 177.024 176.300 0.016 0.000 1.129 73 D CA -0.601 53.413 54.000 0.023 0.000 0.877 73 D CB 1.539 42.353 40.800 0.024 0.000 1.082 73 D HN 0.337 nan 8.370 nan 0.000 0.537 74 A N 4.026 126.850 122.820 0.007 0.000 1.903 74 A HA -0.299 4.021 4.320 0.000 0.000 0.219 74 A C 1.931 179.502 177.584 -0.021 0.000 1.191 74 A CA 1.764 53.792 52.037 -0.015 0.000 0.638 74 A CB -0.454 18.531 19.000 -0.024 0.000 0.823 74 A HN 0.720 nan 8.150 nan 0.000 0.451 75 Q N -0.822 118.971 119.800 -0.012 0.000 2.112 75 Q HA -0.229 4.111 4.340 0.000 0.000 0.206 75 Q C 2.064 178.064 176.000 -0.000 0.000 0.987 75 Q CA 1.883 57.678 55.803 -0.013 0.000 0.858 75 Q CB -0.209 28.527 28.738 -0.002 0.000 0.905 75 Q HN 0.808 nan 8.270 nan 0.000 0.420 76 E N -0.356 119.852 120.200 0.013 0.000 2.107 76 E HA -0.115 4.235 4.350 0.000 0.000 0.191 76 E C 2.105 178.728 176.600 0.039 0.000 0.982 76 E CA 1.085 57.500 56.400 0.025 0.000 0.809 76 E CB 0.145 29.862 29.700 0.029 0.000 0.756 76 E HN 0.152 nan 8.360 nan 0.000 0.459 77 V N 1.714 121.651 119.914 0.039 0.000 2.270 77 V HA -0.245 3.875 4.120 0.000 0.000 0.245 77 V C 2.439 178.574 176.094 0.068 0.000 1.043 77 V CA 1.900 64.242 62.300 0.071 0.000 1.014 77 V CB -0.805 31.044 31.823 0.043 0.000 0.645 77 V HN 0.283 nan 8.190 nan 0.000 0.447 78 A N 0.935 123.756 122.820 0.003 0.000 1.940 78 A HA -0.227 4.093 4.320 0.000 0.000 0.219 78 A C 2.517 180.114 177.584 0.022 0.000 1.176 78 A CA 2.352 54.381 52.037 -0.013 0.000 0.631 78 A CB -0.819 18.138 19.000 -0.072 0.000 0.814 78 A HN 0.711 nan 8.150 nan 0.000 0.446 79 S N 0.633 116.345 115.700 0.020 0.000 2.447 79 S HA -0.174 4.296 4.470 0.000 0.000 0.233 79 S C 1.714 176.337 174.600 0.040 0.000 1.006 79 S CA 0.966 59.180 58.200 0.022 0.000 0.957 79 S CB -0.495 62.714 63.200 0.016 0.000 0.773 79 S HN 0.778 nan 8.310 nan 0.000 0.507 80 R N 1.500 122.038 120.500 0.063 0.000 2.319 80 R HA 0.369 4.709 4.340 0.000 0.000 0.204 80 R C 0.800 177.146 176.300 0.077 0.000 0.954 80 R CA 0.153 56.293 56.100 0.068 0.000 1.066 80 R CB -0.840 29.506 30.300 0.077 0.000 0.991 80 R HN 0.697 nan 8.270 nan 0.000 0.486 81 I N 0.000 120.622 120.570 0.086 0.000 0.000 81 I HA 0.000 4.170 4.170 0.000 0.000 0.000 81 I CA 0.000 61.355 61.300 0.091 0.000 0.000 81 I CB 0.000 38.094 38.000 0.156 0.000 0.000 81 I HN 0.000 nan 8.210 nan 0.000 0.000