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 1dcp_1_G DATA FIRST_RESID 6 DATA SEQUENCE HRLSAEERDQ LLPNLRAVGW NELEGRDAIF KQFHFKDFNR AFGFMTRVAL DATA SEQUENCE QAEKLDHHPE WFNVYNKVHI TLSTHECAGL SERDINLASF IEQVAVSMT 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 6 H HA 0.000 nan 4.556 nan 0.000 0.296 6 H C 0.000 175.318 175.328 -0.017 0.000 0.993 6 H CA 0.000 56.038 56.048 -0.016 0.000 1.023 6 H CB 0.000 29.751 29.762 -0.019 0.000 1.292 7 R N 3.093 123.586 120.500 -0.012 0.000 2.483 7 R HA 0.208 4.548 4.340 0.000 0.000 0.329 7 R C 0.216 176.510 176.300 -0.010 0.000 0.961 7 R CA -0.160 55.935 56.100 -0.008 0.000 1.041 7 R CB -0.334 29.962 30.300 -0.006 0.000 0.930 7 R HN 0.636 nan 8.270 nan 0.000 0.413 8 L N 3.019 124.235 121.223 -0.012 0.000 2.536 8 L HA -0.094 4.246 4.340 0.000 0.000 0.294 8 L C 1.073 177.938 176.870 -0.008 0.000 1.257 8 L CA 0.412 55.244 54.840 -0.014 0.000 0.850 8 L CB 0.257 42.306 42.059 -0.017 0.000 1.105 8 L HN 0.758 nan 8.230 nan 0.000 0.517 9 S N 1.136 116.831 115.700 -0.008 0.000 2.681 9 S HA 0.454 4.924 4.470 0.000 0.000 0.270 9 S C 0.844 175.443 174.600 -0.003 0.000 1.209 9 S CA -0.265 57.932 58.200 -0.005 0.000 0.988 9 S CB 1.589 64.786 63.200 -0.006 0.000 1.006 9 S HN 0.662 nan 8.310 nan 0.000 0.558 10 A N -0.349 122.471 122.820 0.000 0.000 2.119 10 A HA 0.050 4.370 4.320 0.000 0.000 0.217 10 A C 2.011 179.595 177.584 -0.000 0.000 1.153 10 A CA 1.297 53.335 52.037 0.002 0.000 0.692 10 A CB -0.879 18.124 19.000 0.005 0.000 0.799 10 A HN 0.957 nan 8.150 nan 0.000 0.458 11 E N -0.010 120.188 120.200 -0.003 0.000 2.030 11 E HA -0.124 4.226 4.350 0.000 0.000 0.189 11 E C 1.846 178.441 176.600 -0.008 0.000 0.974 11 E CA 0.882 57.279 56.400 -0.005 0.000 0.807 11 E CB -0.060 29.636 29.700 -0.005 0.000 0.771 11 E HN 0.700 nan 8.360 nan 0.000 0.451 12 E N 0.455 120.649 120.200 -0.010 0.000 2.070 12 E HA -0.260 4.090 4.350 0.000 0.000 0.197 12 E C 2.242 178.833 176.600 -0.015 0.000 1.004 12 E CA 1.258 57.649 56.400 -0.015 0.000 0.805 12 E CB -0.139 29.551 29.700 -0.018 0.000 0.744 12 E HN 0.133 nan 8.360 nan 0.000 0.451 13 R N 0.814 121.308 120.500 -0.010 0.000 2.080 13 R HA -0.139 4.201 4.340 0.000 0.000 0.236 13 R C 2.043 178.339 176.300 -0.006 0.000 1.137 13 R CA 1.651 57.747 56.100 -0.008 0.000 0.943 13 R CB -0.209 30.092 30.300 0.001 0.000 0.846 13 R HN 0.131 nan 8.270 nan 0.000 0.431 14 D N 0.034 120.433 120.400 -0.003 0.000 2.309 14 D HA -0.167 4.473 4.640 0.000 0.000 0.212 14 D C 1.714 178.012 176.300 -0.004 0.000 0.968 14 D CA 0.997 54.997 54.000 -0.001 0.000 0.882 14 D CB -0.006 40.795 40.800 0.001 0.000 0.918 14 D HN 0.409 nan 8.370 nan 0.000 0.503 15 Q N -0.129 119.666 119.800 -0.009 0.000 2.384 15 Q HA 0.038 4.378 4.340 0.000 0.000 0.207 15 Q C 1.519 177.509 176.000 -0.017 0.000 0.904 15 Q CA 0.194 55.990 55.803 -0.011 0.000 0.933 15 Q CB 0.462 29.193 28.738 -0.011 0.000 1.077 15 Q HN 0.277 nan 8.270 nan 0.000 0.522 16 L N -0.382 120.828 121.223 -0.021 0.000 2.653 16 L HA 0.140 4.480 4.340 0.000 0.000 0.230 16 L C 2.111 178.959 176.870 -0.037 0.000 1.055 16 L CA 0.029 54.849 54.840 -0.033 0.000 0.880 16 L CB 0.066 42.099 42.059 -0.044 0.000 1.195 16 L HN 0.122 nan 8.230 nan 0.000 0.492 17 L N 0.645 121.852 121.223 -0.027 0.000 2.093 17 L HA -0.082 4.258 4.340 0.000 0.000 0.208 17 L C -0.288 176.579 176.870 -0.005 0.000 1.085 17 L CA 1.114 55.942 54.840 -0.021 0.000 0.755 17 L CB -1.832 40.226 42.059 -0.002 0.000 0.904 17 L HN 0.186 nan 8.230 nan 0.000 0.435 18 P HA -0.224 nan 4.420 nan 0.000 0.218 18 P C 1.079 178.387 177.300 0.014 0.000 1.165 18 P CA 1.627 64.732 63.100 0.008 0.000 0.922 18 P CB -0.210 31.492 31.700 0.003 0.000 0.794 19 N N -0.460 118.243 118.700 0.006 0.000 2.036 19 N HA -0.148 4.593 4.740 0.000 0.000 0.195 19 N C 1.923 177.458 175.510 0.041 0.000 1.037 19 N CA 1.247 54.306 53.050 0.016 0.000 0.855 19 N CB -0.981 37.508 38.487 0.003 0.000 1.033 19 N HN 0.203 nan 8.380 nan 0.000 0.423 20 L N 1.080 122.315 121.223 0.020 0.000 2.012 20 L HA -0.143 4.197 4.340 0.000 0.000 0.210 20 L C 2.654 179.645 176.870 0.202 0.000 1.073 20 L CA 1.180 56.054 54.840 0.056 0.000 0.748 20 L CB -0.330 41.631 42.059 -0.164 0.000 0.891 20 L HN 0.153 nan 8.230 nan 0.000 0.431 21 R N -0.149 120.415 120.500 0.108 0.000 2.081 21 R HA -0.143 4.197 4.340 0.000 0.000 0.235 21 R C 2.406 178.741 176.300 0.058 0.000 1.131 21 R CA 1.334 57.487 56.100 0.088 0.000 0.960 21 R CB -0.527 29.801 30.300 0.047 0.000 0.856 21 R HN 0.361 nan 8.270 nan 0.000 0.436 22 A N 0.437 123.286 122.820 0.048 0.000 1.978 22 A HA -0.114 4.206 4.320 0.000 0.000 0.220 22 A C 1.939 179.535 177.584 0.021 0.000 1.170 22 A CA 1.378 53.430 52.037 0.026 0.000 0.636 22 A CB -0.154 18.860 19.000 0.023 0.000 0.810 22 A HN 0.221 nan 8.150 nan 0.000 0.448 23 V N -1.181 118.770 119.914 0.062 0.000 3.177 23 V HA 0.497 4.617 4.120 0.000 0.000 0.342 23 V C 1.073 177.138 176.094 -0.048 0.000 1.379 23 V CA 1.113 63.432 62.300 0.032 0.000 1.191 23 V CB -0.439 31.436 31.823 0.086 0.000 1.167 23 V HN 1.224 nan 8.190 nan 0.000 0.471 24 G N -0.539 108.216 108.800 -0.075 0.000 2.192 24 G HA2 -0.234 3.726 3.960 0.000 0.000 0.193 24 G HA3 -0.234 3.726 3.960 0.000 0.000 0.193 24 G C -0.226 174.457 174.900 -0.362 0.000 0.999 24 G CA -0.188 44.759 45.100 -0.254 0.000 0.659 24 G HN 0.467 nan 8.290 nan 0.000 0.503 25 W N 2.092 123.260 121.300 -0.220 0.000 2.287 25 W HA 0.655 5.315 4.660 0.000 0.000 0.313 25 W C 0.265 176.629 176.519 -0.259 0.000 1.267 25 W CA -0.408 56.779 57.345 -0.263 0.000 1.201 25 W CB 0.614 30.004 29.460 -0.116 0.000 1.196 25 W HN -0.004 nan 8.180 nan 0.000 0.536 26 N N 2.519 121.086 118.700 -0.222 0.000 2.370 26 N HA 0.253 4.993 4.740 0.000 0.000 0.303 26 N C -0.883 174.743 175.510 0.193 0.000 1.103 26 N CA -0.867 52.146 53.050 -0.061 0.000 0.848 26 N CB 1.560 39.981 38.487 -0.109 0.000 1.235 26 N HN 0.446 nan 8.380 nan 0.000 0.496 27 E N 0.976 121.299 120.200 0.205 0.000 2.283 27 E HA 0.302 4.652 4.350 0.000 0.000 0.278 27 E C -0.092 176.665 176.600 0.262 0.000 1.027 27 E CA -0.428 56.108 56.400 0.228 0.000 0.843 27 E CB 1.453 31.237 29.700 0.140 0.000 1.062 27 E HN 0.267 nan 8.360 nan 0.000 0.401 28 L N 2.425 123.804 121.223 0.259 0.000 2.439 28 L HA 0.113 4.453 4.340 0.000 0.000 0.261 28 L C 1.508 178.449 176.870 0.118 0.000 1.153 28 L CA -0.027 54.922 54.840 0.182 0.000 0.808 28 L CB 0.643 42.784 42.059 0.137 0.000 1.126 28 L HN 0.665 nan 8.230 nan 0.000 0.460 29 E N 1.378 121.628 120.200 0.083 0.000 2.175 29 E HA 0.012 4.362 4.350 0.000 0.000 0.195 29 E C 1.756 178.382 176.600 0.043 0.000 0.934 29 E CA 0.762 57.198 56.400 0.061 0.000 0.870 29 E CB 0.262 29.994 29.700 0.053 0.000 0.838 29 E HN 0.945 nan 8.360 nan 0.000 0.474 30 G N 2.108 110.928 108.800 0.033 0.000 2.559 30 G HA2 -0.164 3.796 3.960 0.000 0.000 0.216 30 G HA3 -0.164 3.796 3.960 0.000 0.000 0.216 30 G C 0.714 175.629 174.900 0.026 0.000 1.126 30 G CA 0.199 45.313 45.100 0.023 0.000 0.778 30 G HN 0.125 nan 8.290 nan 0.000 0.543 31 R N -0.626 119.897 120.500 0.038 0.000 2.698 31 R HA 0.446 4.786 4.340 0.000 0.000 0.275 31 R C -2.093 174.244 176.300 0.063 0.000 1.001 31 R CA -1.014 55.113 56.100 0.045 0.000 0.896 31 R CB 1.137 31.465 30.300 0.045 0.000 1.218 31 R HN -0.136 nan 8.270 nan 0.000 0.462 32 D N 1.564 121.999 120.400 0.058 0.000 2.402 32 D HA 0.507 5.147 4.640 0.000 0.000 0.235 32 D C -1.134 175.222 176.300 0.092 0.000 1.226 32 D CA 0.362 54.403 54.000 0.067 0.000 0.918 32 D CB 0.910 41.737 40.800 0.045 0.000 1.043 32 D HN 0.749 nan 8.370 nan 0.000 0.506 33 A N 3.269 126.167 122.820 0.129 0.000 2.599 33 A HA 0.553 4.873 4.320 0.000 0.000 0.294 33 A C -0.859 176.879 177.584 0.257 0.000 1.055 33 A CA -0.887 51.257 52.037 0.179 0.000 0.683 33 A CB 0.698 19.810 19.000 0.186 0.000 1.278 33 A HN 0.470 nan 8.150 nan 0.000 0.412 34 I N -0.646 120.108 120.570 0.306 0.000 2.648 34 I HA 1.016 5.186 4.170 0.000 0.000 0.304 34 I C -0.532 175.984 176.117 0.665 0.000 1.009 34 I CA -0.884 60.666 61.300 0.417 0.000 1.114 34 I CB 1.820 40.006 38.000 0.311 0.000 1.293 34 I HN 0.977 nan 8.210 nan 0.000 0.449 35 F N 2.163 122.390 119.950 0.462 0.000 2.711 35 F HA 0.807 5.334 4.527 0.000 0.000 0.313 35 F C -1.492 174.244 175.800 -0.107 0.000 1.141 35 F CA -0.904 57.300 58.000 0.339 0.000 0.941 35 F CB 1.732 40.899 39.000 0.279 0.000 1.349 35 F HN 0.812 nan 8.300 nan 0.000 0.464 36 K N 1.999 121.940 120.400 -0.764 0.000 2.589 36 K HA 0.303 4.623 4.320 0.000 0.000 0.265 36 K C -2.222 173.836 176.600 -0.903 0.000 0.935 36 K CA -0.623 54.905 56.287 -1.265 0.000 0.850 36 K CB 2.303 33.578 32.500 -2.041 0.000 1.372 36 K HN 1.000 nan 8.250 nan 0.000 0.420 37 Q N 3.082 122.401 119.800 -0.802 0.000 2.257 37 Q HA 0.431 4.771 4.340 0.000 0.000 0.255 37 Q C -1.548 174.076 176.000 -0.625 0.000 0.920 37 Q CA -0.526 55.013 55.803 -0.441 0.000 0.927 37 Q CB 0.702 29.349 28.738 -0.153 0.000 1.229 37 Q HN 0.400 nan 8.270 nan 0.000 0.433 38 F N 1.878 121.742 119.950 -0.143 0.000 2.492 38 F HA 0.442 4.969 4.527 0.000 0.000 0.327 38 F C 0.072 175.715 175.800 -0.263 0.000 1.079 38 F CA -0.672 57.145 58.000 -0.305 0.000 0.967 38 F CB 1.662 40.430 39.000 -0.386 0.000 1.169 38 F HN 0.519 nan 8.300 nan 0.000 0.472 39 H N 2.726 121.501 119.070 -0.493 0.000 2.759 39 H HA 0.507 5.063 4.556 0.000 0.000 0.354 39 H C -1.730 173.208 175.328 -0.650 0.000 1.074 39 H CA -0.705 55.133 56.048 -0.350 0.000 1.226 39 H CB 1.419 31.054 29.762 -0.212 0.000 1.648 39 H HN 0.492 nan 8.280 nan 0.000 0.529 40 F N 1.584 121.500 119.950 -0.057 0.000 2.664 40 F HA 0.337 4.864 4.527 0.000 0.000 0.329 40 F C 1.712 177.506 175.800 -0.011 0.000 1.090 40 F CA -0.923 57.061 58.000 -0.027 0.000 0.978 40 F CB 1.056 39.984 39.000 -0.120 0.000 1.378 40 F HN 0.351 nan 8.300 nan 0.000 0.495 41 K N -0.484 120.054 120.400 0.229 0.000 2.063 41 K HA -0.108 4.212 4.320 0.000 0.000 0.208 41 K C -0.397 176.263 176.600 0.100 0.000 1.048 41 K CA 2.024 58.401 56.287 0.150 0.000 0.928 41 K CB -0.180 32.391 32.500 0.119 0.000 0.713 41 K HN 0.767 nan 8.250 nan 0.000 0.442 42 D N -3.325 117.083 120.400 0.013 0.000 2.838 42 D HA -0.043 4.597 4.640 0.000 0.000 0.334 42 D C 0.252 176.354 176.300 -0.329 0.000 1.315 42 D CA -0.733 53.161 54.000 -0.176 0.000 0.917 42 D CB -0.320 40.483 40.800 0.005 0.000 1.435 42 D HN -0.146 nan 8.370 nan 0.000 0.517 43 F N 0.621 120.204 119.950 -0.612 0.000 2.206 43 F HA 0.039 4.566 4.527 0.000 0.000 0.298 43 F C 1.821 177.503 175.800 -0.197 0.000 1.090 43 F CA 1.536 59.266 58.000 -0.450 0.000 1.323 43 F CB -0.259 38.534 39.000 -0.345 0.000 1.028 43 F HN 0.428 nan 8.300 nan 0.000 0.492 44 N N 0.662 119.231 118.700 -0.218 0.000 2.104 44 N HA -0.212 4.529 4.740 0.000 0.000 0.190 44 N C 1.978 177.328 175.510 -0.265 0.000 1.024 44 N CA 1.478 54.408 53.050 -0.201 0.000 0.853 44 N CB -0.062 38.395 38.487 -0.049 0.000 1.008 44 N HN 0.340 nan 8.380 nan 0.000 0.424 45 R N 0.368 120.702 120.500 -0.277 0.000 2.073 45 R HA 0.082 4.422 4.340 0.000 0.000 0.229 45 R C 2.415 178.300 176.300 -0.692 0.000 1.120 45 R CA 1.143 57.036 56.100 -0.345 0.000 0.967 45 R CB -0.329 29.855 30.300 -0.192 0.000 0.862 45 R HN 0.179 nan 8.270 nan 0.000 0.436 46 A N 0.656 122.974 122.820 -0.837 0.000 1.883 46 A HA -0.198 4.122 4.320 0.000 0.000 0.217 46 A C 1.963 179.198 177.584 -0.581 0.000 1.186 46 A CA 1.249 52.729 52.037 -0.928 0.000 0.624 46 A CB -0.608 18.089 19.000 -0.505 0.000 0.822 46 A HN 0.299 nan 8.150 nan 0.000 0.444 47 F N 0.705 120.172 119.950 -0.805 0.000 2.128 47 F HA 0.067 4.594 4.527 0.000 0.000 0.295 47 F C 2.488 178.049 175.800 -0.399 0.000 1.100 47 F CA 1.245 58.852 58.000 -0.655 0.000 1.260 47 F CB -0.784 37.700 39.000 -0.859 0.000 1.009 47 F HN 0.239 nan 8.300 nan 0.000 0.476 48 G N -0.127 108.515 108.800 -0.263 0.000 2.513 48 G HA2 -0.395 3.566 3.960 0.000 0.000 0.219 48 G HA3 -0.395 3.566 3.960 0.000 0.000 0.219 48 G C 1.705 176.472 174.900 -0.221 0.000 1.160 48 G CA 1.135 46.120 45.100 -0.191 0.000 0.767 48 G HN 0.428 nan 8.290 nan 0.000 0.571 49 F N 1.073 120.762 119.950 -0.435 0.000 2.095 49 F HA -0.042 4.485 4.527 0.000 0.000 0.298 49 F C 2.805 178.433 175.800 -0.287 0.000 1.104 49 F CA 1.975 59.755 58.000 -0.366 0.000 1.232 49 F CB -0.243 38.411 39.000 -0.576 0.000 0.987 49 F HN 0.107 nan 8.300 nan 0.000 0.475 50 M N -0.283 118.981 119.600 -0.561 0.000 2.149 50 M HA -0.231 4.249 4.480 0.000 0.000 0.261 50 M C 1.991 178.010 176.300 -0.468 0.000 1.064 50 M CA 2.298 57.204 55.300 -0.657 0.000 1.102 50 M CB -0.698 31.274 32.600 -1.046 0.000 1.369 50 M HN 0.143 nan 8.290 nan 0.000 0.408 51 T N -0.136 114.063 114.554 -0.591 0.000 2.708 51 T HA -0.122 4.229 4.350 0.000 0.000 0.266 51 T C 1.793 176.393 174.700 -0.166 0.000 1.037 51 T CA 1.209 63.098 62.100 -0.353 0.000 1.146 51 T CB -0.258 68.432 68.868 -0.298 0.000 0.865 51 T HN 0.388 nan 8.240 nan 0.000 0.435 52 R N 0.405 120.810 120.500 -0.159 0.000 2.120 52 R HA -0.012 4.328 4.340 0.000 0.000 0.234 52 R C 2.454 178.776 176.300 0.038 0.000 1.123 52 R CA 0.828 56.909 56.100 -0.032 0.000 0.975 52 R CB -0.543 29.757 30.300 0.001 0.000 0.866 52 R HN 0.260 nan 8.270 nan 0.000 0.446 53 V N 0.820 120.681 119.914 -0.088 0.000 2.427 53 V HA -0.180 3.940 4.120 0.000 0.000 0.248 53 V C 2.416 178.476 176.094 -0.057 0.000 1.051 53 V CA 1.792 64.081 62.300 -0.019 0.000 1.048 53 V CB -0.600 31.129 31.823 -0.157 0.000 0.666 53 V HN 0.365 nan 8.190 nan 0.000 0.456 54 A N 0.260 123.094 122.820 0.023 0.000 1.933 54 A HA -0.156 4.164 4.320 0.000 0.000 0.218 54 A C 2.195 179.746 177.584 -0.055 0.000 1.175 54 A CA 1.785 53.840 52.037 0.029 0.000 0.628 54 A CB -0.524 18.545 19.000 0.114 0.000 0.814 54 A HN 0.528 nan 8.150 nan 0.000 0.444 55 L N -1.302 119.882 121.223 -0.065 0.000 2.046 55 L HA -0.221 4.119 4.340 0.000 0.000 0.208 55 L C 2.801 179.566 176.870 -0.175 0.000 1.077 55 L CA 1.613 56.402 54.840 -0.084 0.000 0.747 55 L CB -0.551 41.475 42.059 -0.055 0.000 0.896 55 L HN 0.352 nan 8.230 nan 0.000 0.432 56 Q N 0.336 119.968 119.800 -0.279 0.000 2.046 56 Q HA -0.121 4.219 4.340 0.000 0.000 0.200 56 Q C 2.331 178.098 176.000 -0.387 0.000 0.975 56 Q CA 1.968 57.471 55.803 -0.500 0.000 0.836 56 Q CB -0.446 27.633 28.738 -1.098 0.000 0.896 56 Q HN 0.423 nan 8.270 nan 0.000 0.428 57 A N 0.629 123.241 122.820 -0.346 0.000 1.927 57 A HA -0.252 4.068 4.320 0.000 0.000 0.220 57 A C 1.988 179.294 177.584 -0.464 0.000 1.185 57 A CA 1.934 53.707 52.037 -0.440 0.000 0.639 57 A CB -0.592 18.134 19.000 -0.456 0.000 0.820 57 A HN 0.387 nan 8.150 nan 0.000 0.451 58 E N -0.570 119.492 120.200 -0.229 0.000 2.072 58 E HA -0.134 4.216 4.350 0.000 0.000 0.190 58 E C 2.032 178.570 176.600 -0.104 0.000 0.982 58 E CA 1.071 57.418 56.400 -0.089 0.000 0.803 58 E CB -0.296 29.402 29.700 -0.004 0.000 0.755 58 E HN 0.712 nan 8.360 nan 0.000 0.453 59 K N 0.654 120.969 120.400 -0.142 0.000 2.063 59 K HA -0.103 4.217 4.320 0.000 0.000 0.208 59 K C 2.041 178.564 176.600 -0.129 0.000 1.048 59 K CA 0.967 57.175 56.287 -0.131 0.000 0.928 59 K CB 0.007 32.406 32.500 -0.170 0.000 0.713 59 K HN 0.077 nan 8.250 nan 0.000 0.442 60 L N -0.192 120.928 121.223 -0.172 0.000 2.529 60 L HA 0.018 4.358 4.340 0.000 0.000 0.223 60 L C 0.122 176.936 176.870 -0.093 0.000 1.113 60 L CA -0.046 54.710 54.840 -0.140 0.000 0.861 60 L CB 0.104 42.060 42.059 -0.172 0.000 1.012 60 L HN 0.251 nan 8.230 nan 0.000 0.461 61 D N 0.805 121.132 120.400 -0.121 0.000 2.699 61 D HA -0.259 4.381 4.640 0.000 0.000 0.239 61 D C -0.328 175.962 176.300 -0.016 0.000 1.136 61 D CA 0.844 54.831 54.000 -0.022 0.000 0.668 61 D CB -0.995 39.834 40.800 0.049 0.000 1.060 61 D HN 0.427 nan 8.370 nan 0.000 0.429 62 H N -0.068 118.766 119.070 -0.393 0.000 3.018 62 H HA 0.451 5.008 4.556 0.000 0.000 0.334 62 H C -0.940 174.075 175.328 -0.521 0.000 0.983 62 H CA -0.540 55.344 56.048 -0.272 0.000 1.363 62 H CB 0.701 30.349 29.762 -0.190 0.000 1.668 62 H HN 0.108 nan 8.280 nan 0.000 0.513 63 H N 4.588 123.421 119.070 -0.396 0.000 2.492 63 H HA 0.388 4.944 4.556 0.000 0.000 0.345 63 H C -2.098 172.993 175.328 -0.395 0.000 1.136 63 H CA -1.912 53.930 56.048 -0.343 0.000 1.202 63 H CB 1.008 30.628 29.762 -0.237 0.000 1.524 63 H HN 0.500 nan 8.280 nan 0.000 0.506 64 P HA 0.186 nan 4.420 nan 0.000 0.278 64 P C -0.782 176.347 177.300 -0.285 0.000 1.266 64 P CA -0.747 62.121 63.100 -0.388 0.000 0.807 64 P CB 1.231 32.466 31.700 -0.776 0.000 1.094 65 E N 0.584 120.758 120.200 -0.043 0.000 2.101 65 E HA 0.301 4.651 4.350 0.000 0.000 0.260 65 E C -0.891 175.926 176.600 0.362 0.000 0.897 65 E CA -0.495 55.990 56.400 0.142 0.000 0.744 65 E CB 0.540 30.343 29.700 0.171 0.000 1.140 65 E HN 0.385 nan 8.360 nan 0.000 0.419 66 W N 3.100 124.553 121.300 0.255 0.000 2.864 66 W HA 0.664 5.324 4.660 0.000 0.000 0.343 66 W C -1.608 175.137 176.519 0.376 0.000 1.109 66 W CA -2.273 55.270 57.345 0.329 0.000 1.192 66 W CB -0.071 29.555 29.460 0.278 0.000 1.426 66 W HN 0.311 nan 8.180 nan 0.000 0.529 67 F N 3.538 123.756 119.950 0.448 0.000 2.540 67 F HA 0.526 5.053 4.527 0.000 0.000 0.317 67 F C -0.953 174.976 175.800 0.214 0.000 1.104 67 F CA -0.766 57.388 58.000 0.255 0.000 0.913 67 F CB 1.519 40.640 39.000 0.202 0.000 1.170 67 F HN 0.540 nan 8.300 nan 0.000 0.450 68 N N 5.232 123.596 118.700 -0.560 0.000 2.249 68 N HA 0.597 5.337 4.740 0.000 0.000 0.296 68 N C -2.303 172.936 175.510 -0.451 0.000 1.051 68 N CA -0.482 52.371 53.050 -0.328 0.000 0.815 68 N CB 2.499 40.902 38.487 -0.140 0.000 1.487 68 N HN 0.483 nan 8.380 nan 0.000 0.475 69 V N 4.562 124.380 119.914 -0.161 0.000 2.419 69 V HA 0.298 4.418 4.120 0.000 0.000 0.287 69 V C 0.289 176.475 176.094 0.153 0.000 1.017 69 V CA -0.600 61.681 62.300 -0.032 0.000 0.844 69 V CB -0.022 31.842 31.823 0.068 0.000 1.011 69 V HN 0.932 nan 8.190 nan 0.000 0.429 70 Y N 5.081 125.387 120.300 0.011 0.000 2.798 70 Y HA -0.451 4.099 4.550 0.000 0.000 0.472 70 Y C 1.675 177.738 175.900 0.271 0.000 1.128 70 Y CA 2.667 60.823 58.100 0.092 0.000 2.775 70 Y CB -0.665 37.801 38.460 0.010 0.000 1.152 70 Y HN 0.845 nan 8.280 nan 0.000 0.616 71 N N 1.990 120.570 118.700 -0.201 0.000 2.268 71 N HA 0.151 4.891 4.740 0.000 0.000 0.204 71 N C -0.909 174.603 175.510 0.003 0.000 1.124 71 N CA 0.452 53.377 53.050 -0.209 0.000 0.838 71 N CB 0.104 38.440 38.487 -0.253 0.000 0.994 71 N HN 0.574 nan 8.380 nan 0.000 0.489 72 K N 0.038 120.476 120.400 0.064 0.000 2.259 72 K HA 0.627 4.947 4.320 0.000 0.000 0.252 72 K C -1.096 175.660 176.600 0.260 0.000 0.936 72 K CA -0.897 55.471 56.287 0.136 0.000 0.810 72 K CB 3.010 35.584 32.500 0.122 0.000 1.143 72 K HN -0.209 nan 8.250 nan 0.000 0.427 73 V N 1.851 121.993 119.914 0.381 0.000 2.524 73 V HA 0.176 4.296 4.120 0.000 0.000 0.297 73 V C -1.214 175.219 176.094 0.565 0.000 1.035 73 V CA -0.879 61.705 62.300 0.472 0.000 0.867 73 V CB 1.203 33.353 31.823 0.546 0.000 1.004 73 V HN 0.805 nan 8.190 nan 0.000 0.426 74 H N 5.181 124.564 119.070 0.521 0.000 2.556 74 H HA 0.710 5.266 4.556 0.000 0.000 0.310 74 H C -0.829 174.842 175.328 0.570 0.000 1.057 74 H CA -0.481 55.868 56.048 0.501 0.000 1.264 74 H CB 0.994 31.015 29.762 0.432 0.000 1.404 74 H HN 0.618 nan 8.280 nan 0.000 0.462 75 I N 5.094 125.948 120.570 0.474 0.000 2.433 75 I HA 0.259 4.430 4.170 0.000 0.000 0.292 75 I C -0.416 176.056 176.117 0.593 0.000 1.001 75 I CA -0.618 61.043 61.300 0.603 0.000 1.119 75 I CB 2.073 40.459 38.000 0.642 0.000 1.289 75 I HN 0.587 nan 8.210 nan 0.000 0.438 76 T N 6.956 121.852 114.554 0.571 0.000 2.824 76 T HA 0.658 5.008 4.350 0.000 0.000 0.282 76 T C -0.433 174.487 174.700 0.367 0.000 0.993 76 T CA -0.515 61.895 62.100 0.517 0.000 0.967 76 T CB 1.632 70.734 68.868 0.389 0.000 0.960 76 T HN 0.279 nan 8.240 nan 0.000 0.441 77 L N 2.835 124.272 121.223 0.357 0.000 2.386 77 L HA 0.844 5.184 4.340 0.000 0.000 0.271 77 L C -0.031 176.955 176.870 0.194 0.000 0.993 77 L CA -0.621 54.356 54.840 0.228 0.000 0.819 77 L CB 2.063 44.237 42.059 0.192 0.000 1.294 77 L HN 0.856 nan 8.230 nan 0.000 0.414 78 S N 0.486 116.286 115.700 0.165 0.000 2.587 78 S HA 0.568 5.038 4.470 0.000 0.000 0.269 78 S C -1.055 173.656 174.600 0.186 0.000 1.154 78 S CA -0.717 57.578 58.200 0.159 0.000 0.824 78 S CB 2.114 65.389 63.200 0.125 0.000 1.118 78 S HN 0.388 nan 8.310 nan 0.000 0.462 79 T N 1.878 116.543 114.554 0.185 0.000 2.772 79 T HA 0.382 4.732 4.350 0.000 0.000 0.288 79 T C 0.663 175.451 174.700 0.147 0.000 0.994 79 T CA -0.264 61.980 62.100 0.240 0.000 0.951 79 T CB 0.910 69.907 68.868 0.214 0.000 0.933 79 T HN 0.818 nan 8.240 nan 0.000 0.447 80 H N 2.907 122.012 119.070 0.058 0.000 2.293 80 H HA -0.083 4.473 4.556 0.000 0.000 0.300 80 H C 2.115 177.467 175.328 0.040 0.000 1.082 80 H CA 2.313 58.383 56.048 0.037 0.000 1.308 80 H CB 0.268 30.040 29.762 0.017 0.000 1.375 80 H HN 0.785 nan 8.280 nan 0.000 0.495 81 E N -0.524 119.763 120.200 0.145 0.000 2.200 81 E HA -0.328 4.022 4.350 0.000 0.000 0.211 81 E C 2.290 178.879 176.600 -0.018 0.000 1.048 81 E CA 2.146 58.592 56.400 0.078 0.000 0.851 81 E CB -0.202 29.553 29.700 0.091 0.000 0.747 81 E HN 0.718 nan 8.360 nan 0.000 0.462 82 C N -2.921 116.366 119.300 -0.022 0.000 2.520 82 C HA 0.736 5.196 4.460 0.000 0.000 0.291 82 C C 1.888 176.839 174.990 -0.066 0.000 1.364 82 C CA 0.697 59.694 59.018 -0.035 0.000 1.781 82 C CB 0.518 28.252 27.740 -0.009 0.000 2.171 82 C HN 0.551 nan 8.230 nan 0.000 0.516 83 A N -0.487 122.288 122.820 -0.075 0.000 3.428 83 A HA 0.381 4.701 4.320 0.000 0.000 0.194 83 A C 0.852 178.423 177.584 -0.022 0.000 1.346 83 A CA 0.866 52.858 52.037 -0.075 0.000 2.169 83 A CB -1.748 17.224 19.000 -0.047 0.000 0.386 83 A HN 1.851 nan 8.150 nan 0.000 0.567 84 G N -0.915 107.887 108.800 0.004 0.000 2.827 84 G HA2 0.546 4.506 3.960 0.000 0.000 0.202 84 G HA3 0.546 4.506 3.960 0.000 0.000 0.202 84 G C -0.726 174.200 174.900 0.043 0.000 1.185 84 G CA -0.190 44.929 45.100 0.032 0.000 0.920 84 G HN 0.694 nan 8.290 nan 0.000 0.550 85 L N 1.666 122.912 121.223 0.038 0.000 2.485 85 L HA 0.428 4.768 4.340 0.000 0.000 0.275 85 L C 0.842 177.712 176.870 0.000 0.000 1.207 85 L CA 0.346 55.202 54.840 0.025 0.000 0.855 85 L CB 1.010 43.080 42.059 0.018 0.000 1.114 85 L HN 0.756 nan 8.230 nan 0.000 0.485 86 S N 1.012 116.697 115.700 -0.024 0.000 2.671 86 S HA 0.290 4.760 4.470 0.000 0.000 0.277 86 S C 0.390 174.929 174.600 -0.102 0.000 1.165 86 S CA -0.919 57.246 58.200 -0.058 0.000 0.822 86 S CB 1.627 64.791 63.200 -0.061 0.000 1.150 86 S HN 0.624 nan 8.310 nan 0.000 0.479 87 E N 0.795 120.929 120.200 -0.110 0.000 2.118 87 E HA -0.155 4.195 4.350 0.000 0.000 0.195 87 E C 1.993 178.480 176.600 -0.187 0.000 0.992 87 E CA 1.051 57.377 56.400 -0.123 0.000 0.804 87 E CB -0.201 29.438 29.700 -0.101 0.000 0.741 87 E HN 0.541 nan 8.360 nan 0.000 0.458 88 R N 1.004 121.341 120.500 -0.272 0.000 2.094 88 R HA -0.172 4.168 4.340 0.000 0.000 0.239 88 R C 2.052 178.069 176.300 -0.472 0.000 1.137 88 R CA 1.819 57.634 56.100 -0.476 0.000 0.943 88 R CB -0.382 29.437 30.300 -0.802 0.000 0.850 88 R HN 0.233 nan 8.270 nan 0.000 0.433 89 D N 0.697 120.886 120.400 -0.352 0.000 2.123 89 D HA -0.178 4.463 4.640 0.000 0.000 0.196 89 D C 2.003 178.193 176.300 -0.183 0.000 0.992 89 D CA 1.114 55.033 54.000 -0.135 0.000 0.833 89 D CB -0.172 40.631 40.800 0.005 0.000 0.954 89 D HN 0.129 nan 8.370 nan 0.000 0.455 90 I N 1.976 122.437 120.570 -0.182 0.000 2.091 90 I HA -0.276 3.894 4.170 0.000 0.000 0.239 90 I C 2.146 178.159 176.117 -0.173 0.000 1.061 90 I CA 1.123 62.311 61.300 -0.186 0.000 1.317 90 I CB -1.350 36.567 38.000 -0.139 0.000 1.031 90 I HN 0.100 nan 8.210 nan 0.000 0.401 91 N N 0.392 119.008 118.700 -0.140 0.000 2.061 91 N HA -0.229 4.511 4.740 0.000 0.000 0.193 91 N C 1.886 177.370 175.510 -0.043 0.000 1.030 91 N CA 1.114 54.110 53.050 -0.091 0.000 0.856 91 N CB -0.141 38.276 38.487 -0.117 0.000 1.023 91 N HN 0.143 nan 8.380 nan 0.000 0.424 92 L N 1.671 122.845 121.223 -0.082 0.000 2.017 92 L HA -0.100 4.240 4.340 0.000 0.000 0.208 92 L C 2.353 179.246 176.870 0.037 0.000 1.073 92 L CA 1.537 56.371 54.840 -0.010 0.000 0.745 92 L CB -1.171 40.881 42.059 -0.012 0.000 0.894 92 L HN 0.089 nan 8.230 nan 0.000 0.432 93 A N -1.128 121.607 122.820 -0.142 0.000 1.896 93 A HA -0.314 4.006 4.320 0.000 0.000 0.220 93 A C 2.378 179.909 177.584 -0.087 0.000 1.206 93 A CA 2.735 54.558 52.037 -0.357 0.000 0.647 93 A CB -1.230 17.274 19.000 -0.827 0.000 0.828 93 A HN 0.589 nan 8.150 nan 0.000 0.455 94 S N -1.145 114.515 115.700 -0.066 0.000 2.356 94 S HA -0.153 4.317 4.470 0.000 0.000 0.223 94 S C 1.714 176.362 174.600 0.079 0.000 1.032 94 S CA 1.508 59.720 58.200 0.020 0.000 1.005 94 S CB -0.617 62.586 63.200 0.004 0.000 0.867 94 S HN 0.622 nan 8.310 nan 0.000 0.449 95 F N 2.547 122.491 119.950 -0.010 0.000 2.075 95 F HA -0.075 4.452 4.527 0.000 0.000 0.297 95 F C 1.969 177.799 175.800 0.050 0.000 1.113 95 F CA 1.140 59.141 58.000 0.001 0.000 1.218 95 F CB -0.469 38.505 39.000 -0.043 0.000 0.984 95 F HN 0.072 nan 8.300 nan 0.000 0.472 96 I N 0.343 121.022 120.570 0.182 0.000 2.145 96 I HA -0.335 3.835 4.170 0.000 0.000 0.244 96 I C 2.415 178.633 176.117 0.169 0.000 1.075 96 I CA 1.628 63.021 61.300 0.155 0.000 1.332 96 I CB -0.685 37.522 38.000 0.345 0.000 1.033 96 I HN 0.224 nan 8.210 nan 0.000 0.410 97 E N 0.647 120.993 120.200 0.243 0.000 2.077 97 E HA -0.237 4.113 4.350 0.000 0.000 0.193 97 E C 2.177 178.832 176.600 0.091 0.000 0.989 97 E CA 1.247 57.806 56.400 0.264 0.000 0.800 97 E CB -0.265 29.612 29.700 0.297 0.000 0.746 97 E HN 0.611 nan 8.360 nan 0.000 0.452 98 Q N 0.161 119.932 119.800 -0.049 0.000 2.061 98 Q HA -0.125 4.215 4.340 0.000 0.000 0.204 98 Q C 2.399 178.330 176.000 -0.115 0.000 0.984 98 Q CA 1.450 57.189 55.803 -0.106 0.000 0.846 98 Q CB -0.130 28.480 28.738 -0.213 0.000 0.902 98 Q HN 0.122 nan 8.270 nan 0.000 0.421 99 V N 1.150 120.928 119.914 -0.227 0.000 2.295 99 V HA -0.294 3.826 4.120 0.000 0.000 0.246 99 V C 2.326 178.517 176.094 0.161 0.000 1.049 99 V CA 1.816 64.052 62.300 -0.106 0.000 1.024 99 V CB -1.069 30.618 31.823 -0.228 0.000 0.648 99 V HN 0.416 nan 8.190 nan 0.000 0.447 100 A N -0.503 122.476 122.820 0.265 0.000 2.032 100 A HA -0.191 4.129 4.320 0.000 0.000 0.221 100 A C 2.380 180.032 177.584 0.114 0.000 1.165 100 A CA 2.077 54.210 52.037 0.159 0.000 0.645 100 A CB -0.663 18.373 19.000 0.059 0.000 0.807 100 A HN 0.361 nan 8.150 nan 0.000 0.453 101 V N 0.601 120.567 119.914 0.087 0.000 2.515 101 V HA -0.192 3.928 4.120 0.000 0.000 0.250 101 V C 2.902 179.027 176.094 0.051 0.000 1.058 101 V CA 2.167 64.499 62.300 0.053 0.000 1.064 101 V CB -0.487 31.357 31.823 0.034 0.000 0.675 101 V HN 0.852 nan 8.190 nan 0.000 0.461 102 S N -1.362 114.372 115.700 0.057 0.000 2.474 102 S HA -0.139 4.331 4.470 0.000 0.000 0.235 102 S C 1.625 176.266 174.600 0.068 0.000 0.997 102 S CA 1.442 59.672 58.200 0.049 0.000 0.949 102 S CB -0.146 63.075 63.200 0.034 0.000 0.766 102 S HN 0.446 nan 8.310 nan 0.000 0.517 103 M N 1.483 121.150 119.600 0.111 0.000 2.731 103 M HA 0.240 4.720 4.480 0.000 0.000 0.231 103 M C 1.522 177.903 176.300 0.135 0.000 1.295 103 M CA 1.154 56.536 55.300 0.138 0.000 1.283 103 M CB -0.268 32.464 32.600 0.220 0.000 1.146 103 M HN 0.405 nan 8.290 nan 0.000 0.523 104 T N 0.000 114.646 114.554 0.154 0.000 3.816 104 T HA 0.000 4.350 4.350 0.000 0.000 0.228 104 T CA 0.000 62.136 62.100 0.060 0.000 1.349 104 T CB 0.000 68.816 68.868 -0.086 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658