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 1b3s_1_D DATA FIRST_RESID 1 DATA SEQUENCE MKKAVINGEQ IRSISDLHQT LKKELALPEF YGENLDALWD CLTGWVEYPL DATA SEQUENCE VLEWRQFEQS KQLTENGAES VLQVFREAKA EGCDITIILS 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.309 55.300 0.015 0.000 0.988 1 M CB 0.000 32.611 32.600 0.018 0.000 1.302 2 K N 2.717 123.119 120.400 0.004 0.000 2.182 2 K HA 0.559 4.878 4.320 -0.001 0.000 0.262 2 K C -0.933 175.668 176.600 0.001 0.000 0.957 2 K CA -0.543 55.736 56.287 -0.013 0.000 0.842 2 K CB 1.977 34.451 32.500 -0.043 0.000 1.099 2 K HN 0.569 nan 8.250 nan 0.000 0.438 3 K N 1.860 122.255 120.400 -0.009 0.000 2.323 3 K HA 0.486 4.805 4.320 -0.001 0.000 0.259 3 K C -1.718 174.867 176.600 -0.025 0.000 0.947 3 K CA -0.445 55.837 56.287 -0.010 0.000 0.819 3 K CB 1.877 34.373 32.500 -0.008 0.000 1.109 3 K HN 0.543 nan 8.250 nan 0.000 0.429 4 A N 3.707 126.505 122.820 -0.036 0.000 2.318 4 A HA 0.664 4.984 4.320 -0.001 0.000 0.317 4 A C -1.202 176.330 177.584 -0.087 0.000 1.159 4 A CA -0.724 51.273 52.037 -0.066 0.000 0.799 4 A CB 1.199 20.154 19.000 -0.075 0.000 1.194 4 A HN 0.470 nan 8.150 nan 0.000 0.479 5 V N 3.588 123.449 119.914 -0.088 0.000 2.513 5 V HA 0.464 4.584 4.120 -0.001 0.000 0.299 5 V C -0.386 175.625 176.094 -0.139 0.000 1.035 5 V CA -0.263 61.984 62.300 -0.088 0.000 0.889 5 V CB 1.579 33.374 31.823 -0.048 0.000 0.988 5 V HN 0.760 nan 8.190 nan 0.000 0.440 6 I N 3.895 124.360 120.570 -0.176 0.000 2.382 6 I HA 0.381 4.551 4.170 -0.001 0.000 0.286 6 I C -0.353 175.711 176.117 -0.088 0.000 1.002 6 I CA -0.339 60.810 61.300 -0.251 0.000 1.135 6 I CB 1.494 39.100 38.000 -0.656 0.000 1.288 6 I HN 0.609 nan 8.210 nan 0.000 0.448 7 N N 4.830 123.501 118.700 -0.048 0.000 2.602 7 N HA 0.190 4.929 4.740 -0.001 0.000 0.238 7 N C 1.344 176.881 175.510 0.045 0.000 1.084 7 N CA -0.134 52.927 53.050 0.018 0.000 0.952 7 N CB 1.452 39.944 38.487 0.008 0.000 1.244 7 N HN 0.798 nan 8.380 nan 0.000 0.512 8 G N 2.079 110.958 108.800 0.132 0.000 2.505 8 G HA2 -0.380 3.580 3.960 -0.001 0.000 0.220 8 G HA3 -0.380 3.580 3.960 -0.001 0.000 0.220 8 G C 1.440 176.390 174.900 0.083 0.000 1.145 8 G CA 0.828 46.033 45.100 0.175 0.000 0.761 8 G HN 0.653 nan 8.290 nan 0.000 0.571 9 E N 0.811 121.047 120.200 0.059 0.000 2.333 9 E HA -0.183 4.167 4.350 -0.001 0.000 0.198 9 E C 1.922 178.536 176.600 0.022 0.000 1.007 9 E CA 1.243 57.663 56.400 0.033 0.000 0.845 9 E CB -0.472 29.245 29.700 0.028 0.000 0.766 9 E HN 0.623 nan 8.360 nan 0.000 0.507 10 Q N -0.082 119.729 119.800 0.019 0.000 2.392 10 Q HA 0.166 4.505 4.340 -0.001 0.000 0.203 10 Q C 0.003 176.006 176.000 0.006 0.000 0.917 10 Q CA -0.206 55.602 55.803 0.008 0.000 0.939 10 Q CB 0.567 29.305 28.738 0.001 0.000 1.063 10 Q HN 0.209 nan 8.270 nan 0.000 0.516 11 I N 1.347 121.925 120.570 0.012 0.000 2.379 11 I HA 0.052 4.222 4.170 -0.001 0.000 0.290 11 I C 0.991 177.115 176.117 0.012 0.000 1.063 11 I CA 0.598 61.905 61.300 0.011 0.000 1.351 11 I CB 0.701 38.716 38.000 0.025 0.000 1.410 11 I HN 0.127 nan 8.210 nan 0.000 0.505 12 R N 3.376 123.882 120.500 0.011 0.000 2.437 12 R HA 0.188 4.528 4.340 -0.001 0.000 0.257 12 R C 0.159 176.467 176.300 0.015 0.000 0.927 12 R CA 0.112 56.218 56.100 0.010 0.000 1.078 12 R CB 0.698 31.003 30.300 0.009 0.000 1.161 12 R HN 0.790 nan 8.270 nan 0.000 0.529 13 S N -1.439 114.273 115.700 0.021 0.000 2.615 13 S HA 0.153 4.623 4.470 -0.001 0.000 0.268 13 S C 0.330 174.957 174.600 0.044 0.000 1.146 13 S CA -0.814 57.404 58.200 0.030 0.000 0.818 13 S CB 0.653 63.872 63.200 0.032 0.000 1.111 13 S HN -0.077 nan 8.310 nan 0.000 0.465 14 I N 2.035 122.643 120.570 0.063 0.000 2.394 14 I HA 0.019 4.188 4.170 -0.001 0.000 0.251 14 I C 2.446 178.652 176.117 0.149 0.000 1.136 14 I CA 2.161 63.519 61.300 0.098 0.000 1.425 14 I CB -0.628 37.449 38.000 0.127 0.000 1.079 14 I HN 0.877 nan 8.210 nan 0.000 0.425 15 S N 0.204 115.979 115.700 0.125 0.000 2.383 15 S HA -0.224 4.245 4.470 -0.001 0.000 0.229 15 S C 1.834 176.495 174.600 0.102 0.000 1.030 15 S CA 1.908 60.181 58.200 0.121 0.000 1.002 15 S CB -0.503 62.737 63.200 0.067 0.000 0.829 15 S HN 0.533 nan 8.310 nan 0.000 0.467 16 D N 0.780 121.216 120.400 0.060 0.000 2.144 16 D HA -0.036 4.603 4.640 -0.001 0.000 0.200 16 D C 1.834 178.142 176.300 0.014 0.000 0.978 16 D CA 0.708 54.727 54.000 0.032 0.000 0.833 16 D CB -0.459 40.350 40.800 0.015 0.000 0.961 16 D HN 0.356 nan 8.370 nan 0.000 0.470 17 L N 0.504 121.726 121.223 -0.001 0.000 2.056 17 L HA -0.121 4.218 4.340 -0.001 0.000 0.207 17 L C 2.042 178.859 176.870 -0.088 0.000 1.078 17 L CA 1.828 56.617 54.840 -0.085 0.000 0.749 17 L CB -0.631 41.365 42.059 -0.104 0.000 0.901 17 L HN 0.146 nan 8.230 nan 0.000 0.433 18 H N -0.962 118.163 119.070 0.091 0.000 2.395 18 H HA -0.052 4.503 4.556 -0.001 0.000 0.299 18 H C 2.161 177.601 175.328 0.187 0.000 1.070 18 H CA 1.528 57.694 56.048 0.198 0.000 1.356 18 H CB 0.151 30.031 29.762 0.197 0.000 1.401 18 H HN 0.494 nan 8.280 nan 0.000 0.524 19 Q N -0.219 119.708 119.800 0.212 0.000 2.167 19 Q HA -0.082 4.257 4.340 -0.001 0.000 0.202 19 Q C 2.133 178.157 176.000 0.041 0.000 0.970 19 Q CA 1.715 57.590 55.803 0.119 0.000 0.855 19 Q CB 0.202 28.986 28.738 0.077 0.000 0.911 19 Q HN 0.323 nan 8.270 nan 0.000 0.438 20 T N 0.780 115.335 114.554 0.001 0.000 2.821 20 T HA -0.056 4.293 4.350 -0.001 0.000 0.267 20 T C 1.738 176.391 174.700 -0.079 0.000 1.046 20 T CA 0.726 62.792 62.100 -0.056 0.000 1.139 20 T CB -0.077 68.730 68.868 -0.101 0.000 0.871 20 T HN 0.177 nan 8.240 nan 0.000 0.454 21 L N 0.627 121.808 121.223 -0.070 0.000 2.056 21 L HA -0.054 4.285 4.340 -0.001 0.000 0.207 21 L C 2.708 179.492 176.870 -0.144 0.000 1.078 21 L CA 1.260 56.047 54.840 -0.087 0.000 0.749 21 L CB -0.449 41.589 42.059 -0.035 0.000 0.901 21 L HN 0.192 nan 8.230 nan 0.000 0.433 22 K N 0.604 120.917 120.400 -0.144 0.000 2.044 22 K HA -0.289 4.030 4.320 -0.001 0.000 0.210 22 K C 2.250 178.780 176.600 -0.116 0.000 1.049 22 K CA 1.903 58.070 56.287 -0.200 0.000 0.927 22 K CB 0.032 32.525 32.500 -0.012 0.000 0.713 22 K HN -0.052 nan 8.250 nan 0.000 0.443 23 K N 1.091 121.452 120.400 -0.065 0.000 2.025 23 K HA -0.115 4.205 4.320 -0.001 0.000 0.207 23 K C 1.785 178.354 176.600 -0.053 0.000 1.049 23 K CA 1.748 58.005 56.287 -0.049 0.000 0.933 23 K CB -0.045 32.432 32.500 -0.038 0.000 0.714 23 K HN 0.142 nan 8.250 nan 0.000 0.438 24 E N 0.013 120.174 120.200 -0.065 0.000 2.274 24 E HA -0.047 4.303 4.350 -0.001 0.000 0.194 24 E C 1.432 178.001 176.600 -0.052 0.000 0.996 24 E CA 0.758 57.121 56.400 -0.062 0.000 0.840 24 E CB 0.194 29.845 29.700 -0.083 0.000 0.772 24 E HN 0.363 nan 8.360 nan 0.000 0.491 25 L N -0.116 121.071 121.223 -0.060 0.000 2.728 25 L HA 0.306 4.646 4.340 -0.001 0.000 0.238 25 L C 0.553 177.412 176.870 -0.018 0.000 1.143 25 L CA -0.107 54.706 54.840 -0.045 0.000 0.937 25 L CB 0.138 42.167 42.059 -0.049 0.000 1.225 25 L HN -0.086 nan 8.230 nan 0.000 0.507 26 A N 1.030 123.840 122.820 -0.018 0.000 2.610 26 A HA -0.208 4.111 4.320 -0.001 0.000 0.299 26 A C 0.426 178.088 177.584 0.129 0.000 1.487 26 A CA 0.491 52.553 52.037 0.041 0.000 0.743 26 A CB -2.278 16.756 19.000 0.056 0.000 1.070 26 A HN 0.364 nan 8.150 nan 0.000 0.439 27 L N -0.349 120.830 121.223 -0.073 0.000 2.472 27 L HA 0.316 4.656 4.340 -0.001 0.000 0.260 27 L C -1.403 175.304 176.870 -0.272 0.000 1.209 27 L CA -1.915 52.742 54.840 -0.304 0.000 0.817 27 L CB -0.107 41.560 42.059 -0.652 0.000 1.106 27 L HN 0.225 nan 8.230 nan 0.000 0.479 28 P HA -0.076 nan 4.420 nan 0.000 0.267 28 P C 0.281 177.455 177.300 -0.210 0.000 1.201 28 P CA 0.050 62.825 63.100 -0.541 0.000 0.775 28 P CB 0.444 31.583 31.700 -0.936 0.000 0.854 29 E N 1.186 121.288 120.200 -0.164 0.000 2.118 29 E HA -0.199 4.151 4.350 -0.001 0.000 0.195 29 E C 0.302 176.563 176.600 -0.565 0.000 0.992 29 E CA 1.389 57.585 56.400 -0.339 0.000 0.804 29 E CB -0.356 29.113 29.700 -0.386 0.000 0.741 29 E HN 0.377 nan 8.360 nan 0.000 0.458 30 F N 0.686 120.615 119.950 -0.036 0.000 2.819 30 F HA 0.167 4.693 4.527 -0.001 0.000 0.294 30 F C -0.270 175.491 175.800 -0.065 0.000 1.166 30 F CA -0.802 57.170 58.000 -0.046 0.000 1.374 30 F CB -0.400 38.571 39.000 -0.047 0.000 0.956 30 F HN 0.031 nan 8.300 nan 0.000 0.509 31 Y N 1.032 121.260 120.300 -0.119 0.000 2.916 31 Y HA 0.056 4.606 4.550 -0.000 0.000 0.344 31 Y C 1.528 177.380 175.900 -0.081 0.000 1.282 31 Y CA -0.193 57.814 58.100 -0.156 0.000 1.604 31 Y CB 0.642 38.996 38.460 -0.177 0.000 1.207 31 Y HN 0.283 nan 8.280 nan 0.000 0.561 32 G N 3.645 112.156 108.800 -0.481 0.000 2.498 32 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.219 32 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.219 32 G C 0.411 174.852 174.900 -0.765 0.000 1.119 32 G CA 0.551 45.362 45.100 -0.483 0.000 0.766 32 G HN 0.944 nan 8.290 nan 0.000 0.552 33 E N -0.680 118.582 120.200 -1.564 0.000 2.389 33 E HA -0.238 4.111 4.350 -0.001 0.000 0.243 33 E C -0.049 175.841 176.600 -1.183 0.000 1.154 33 E CA 0.637 56.256 56.400 -1.303 0.000 0.723 33 E CB -1.758 27.549 29.700 -0.654 0.000 1.261 33 E HN 0.880 nan 8.360 nan 0.000 0.390 34 N N -1.713 116.530 118.700 -0.761 0.000 2.831 34 N HA 0.478 5.217 4.740 -0.001 0.000 0.276 34 N C 0.584 176.093 175.510 -0.002 0.000 1.416 34 N CA -0.999 51.832 53.050 -0.365 0.000 0.799 34 N CB 0.485 38.843 38.487 -0.215 0.000 1.554 34 N HN -0.090 nan 8.380 nan 0.000 0.541 35 L N -0.763 120.526 121.223 0.111 0.000 2.093 35 L HA -0.043 4.296 4.340 -0.001 0.000 0.208 35 L C 0.927 177.896 176.870 0.164 0.000 1.085 35 L CA 1.171 56.123 54.840 0.186 0.000 0.755 35 L CB -0.490 41.656 42.059 0.144 0.000 0.904 35 L HN 0.629 nan 8.230 nan 0.000 0.435 36 D N 0.680 121.138 120.400 0.097 0.000 2.117 36 D HA -0.131 4.509 4.640 -0.001 0.000 0.198 36 D C 2.232 178.625 176.300 0.155 0.000 0.982 36 D CA 1.571 55.638 54.000 0.111 0.000 0.828 36 D CB 0.152 40.979 40.800 0.046 0.000 0.967 36 D HN 0.287 nan 8.370 nan 0.000 0.464 37 A N 0.678 123.549 122.820 0.086 0.000 2.015 37 A HA -0.103 4.216 4.320 -0.001 0.000 0.219 37 A C 2.130 179.862 177.584 0.248 0.000 1.163 37 A CA 0.676 52.775 52.037 0.104 0.000 0.646 37 A CB -0.454 18.509 19.000 -0.061 0.000 0.806 37 A HN 0.206 nan 8.150 nan 0.000 0.448 38 L N -0.881 120.518 121.223 0.295 0.000 2.056 38 L HA -0.091 4.249 4.340 -0.001 0.000 0.207 38 L C 2.253 179.207 176.870 0.139 0.000 1.078 38 L CA 1.932 56.932 54.840 0.267 0.000 0.749 38 L CB -0.683 41.541 42.059 0.276 0.000 0.901 38 L HN 0.695 nan 8.230 nan 0.000 0.433 39 W N 0.576 121.884 121.300 0.014 0.000 2.335 39 W HA -0.292 4.367 4.660 -0.001 0.000 0.311 39 W C 2.040 178.573 176.519 0.023 0.000 1.213 39 W CA 1.935 59.277 57.345 -0.005 0.000 1.274 39 W CB -0.322 29.146 29.460 0.013 0.000 1.148 39 W HN 0.438 nan 8.180 nan 0.000 0.498 40 D N -0.258 120.202 120.400 0.100 0.000 2.178 40 D HA -0.184 4.456 4.640 -0.001 0.000 0.201 40 D C 2.195 178.479 176.300 -0.026 0.000 0.980 40 D CA 1.996 56.004 54.000 0.014 0.000 0.842 40 D CB -0.427 40.444 40.800 0.118 0.000 0.948 40 D HN 0.009 nan 8.370 nan 0.000 0.472 41 C N -0.379 118.913 119.300 -0.012 0.000 2.500 41 C HA 0.084 4.544 4.460 -0.001 0.000 0.279 41 C C 2.739 177.711 174.990 -0.029 0.000 1.288 41 C CA 0.019 59.026 59.018 -0.017 0.000 1.710 41 C CB -1.114 26.543 27.740 -0.138 0.000 2.052 41 C HN 0.425 nan 8.230 nan 0.000 0.488 42 L N 1.136 122.281 121.223 -0.130 0.000 2.127 42 L HA -0.116 4.224 4.340 -0.001 0.000 0.211 42 L C 2.383 179.201 176.870 -0.087 0.000 1.089 42 L CA 2.052 56.824 54.840 -0.114 0.000 0.757 42 L CB -0.881 41.047 42.059 -0.218 0.000 0.899 42 L HN 0.545 nan 8.230 nan 0.000 0.434 43 T N -4.331 110.041 114.554 -0.303 0.000 3.134 43 T HA 0.332 4.681 4.350 -0.001 0.000 0.260 43 T C 0.912 175.546 174.700 -0.111 0.000 1.027 43 T CA 0.311 62.236 62.100 -0.291 0.000 0.913 43 T CB 0.644 69.102 68.868 -0.683 0.000 1.046 43 T HN 0.300 nan 8.240 nan 0.000 0.553 44 G N -0.546 108.250 108.800 -0.007 0.000 5.580 44 G HA2 0.334 4.293 3.960 -0.001 0.000 0.197 44 G HA3 0.334 4.293 3.960 -0.001 0.000 0.197 44 G C -0.145 174.877 174.900 0.203 0.000 0.741 44 G CA -0.241 44.901 45.100 0.070 0.000 0.692 44 G HN 0.336 nan 8.290 nan 0.000 0.300 45 W N -0.086 121.170 121.300 -0.073 0.000 5.446 45 W HA 0.140 4.800 4.660 -0.000 0.000 0.160 45 W C -0.443 175.995 176.519 -0.136 0.000 3.150 45 W CA 0.378 57.674 57.345 -0.082 0.000 1.891 45 W CB -0.115 29.301 29.460 -0.073 0.000 0.998 45 W HN -0.037 nan 8.180 nan 0.000 1.058 46 V N 3.507 123.505 119.914 0.140 0.000 2.953 46 V HA -0.132 3.987 4.120 -0.001 0.000 0.304 46 V C 0.585 176.435 176.094 -0.408 0.000 1.138 46 V CA 1.008 63.227 62.300 -0.135 0.000 1.266 46 V CB 0.290 31.956 31.823 -0.261 0.000 0.923 46 V HN 0.137 nan 8.190 nan 0.000 0.505 47 E N 2.326 122.290 120.200 -0.393 0.000 2.313 47 E HA 0.368 4.718 4.350 -0.001 0.000 0.272 47 E C -1.582 174.704 176.600 -0.522 0.000 1.038 47 E CA -0.467 55.726 56.400 -0.344 0.000 0.863 47 E CB 0.813 30.398 29.700 -0.191 0.000 1.060 47 E HN 0.559 nan 8.360 nan 0.000 0.402 48 Y N 1.799 122.090 120.300 -0.016 0.000 2.576 48 Y HA 0.378 4.928 4.550 -0.001 0.000 0.346 48 Y C -1.874 174.021 175.900 -0.009 0.000 1.018 48 Y CA -2.277 55.820 58.100 -0.004 0.000 1.050 48 Y CB 1.132 39.588 38.460 -0.006 0.000 1.280 48 Y HN 0.536 nan 8.280 nan 0.000 0.474 49 P HA 0.302 nan 4.420 nan 0.000 0.272 49 P C -1.396 176.038 177.300 0.223 0.000 1.230 49 P CA -0.285 62.955 63.100 0.233 0.000 0.788 49 P CB 1.124 32.893 31.700 0.115 0.000 0.949 50 L N 1.669 123.080 121.223 0.312 0.000 2.386 50 L HA 0.492 4.831 4.340 -0.001 0.000 0.271 50 L C -1.259 175.701 176.870 0.151 0.000 0.993 50 L CA -0.747 54.220 54.840 0.212 0.000 0.819 50 L CB 2.253 44.475 42.059 0.272 0.000 1.294 50 L HN 0.073 nan 8.230 nan 0.000 0.414 51 V N 5.810 125.774 119.914 0.082 0.000 2.350 51 V HA 0.419 4.539 4.120 -0.001 0.000 0.285 51 V C -0.509 175.593 176.094 0.014 0.000 1.014 51 V CA -0.474 61.855 62.300 0.048 0.000 0.831 51 V CB 1.363 33.203 31.823 0.029 0.000 1.000 51 V HN 0.684 nan 8.190 nan 0.000 0.433 52 L N 4.832 126.047 121.223 -0.014 0.000 2.262 52 L HA 0.535 4.874 4.340 -0.001 0.000 0.288 52 L C 0.061 176.899 176.870 -0.053 0.000 1.035 52 L CA 0.374 55.152 54.840 -0.103 0.000 0.820 52 L CB 1.091 42.966 42.059 -0.308 0.000 1.204 52 L HN 0.722 nan 8.230 nan 0.000 0.424 53 E N 5.340 125.520 120.200 -0.034 0.000 2.055 53 E HA 0.077 4.426 4.350 -0.001 0.000 0.274 53 E C -1.603 175.045 176.600 0.080 0.000 0.949 53 E CA -0.587 55.829 56.400 0.027 0.000 0.775 53 E CB 0.615 30.325 29.700 0.017 0.000 1.097 53 E HN 0.638 nan 8.360 nan 0.000 0.404 54 W N 6.621 127.893 121.300 -0.047 0.000 2.295 54 W HA 0.293 4.952 4.660 -0.001 0.000 0.333 54 W C -0.594 175.956 176.519 0.052 0.000 0.990 54 W CA -0.985 56.366 57.345 0.010 0.000 1.453 54 W CB 0.319 29.809 29.460 0.050 0.000 1.263 54 W HN 0.529 nan 8.180 nan 0.000 0.380 55 R N 3.176 123.887 120.500 0.352 0.000 2.459 55 R HA 0.221 4.561 4.340 -0.001 0.000 0.281 55 R C 0.261 176.732 176.300 0.286 0.000 1.050 55 R CA -0.531 55.715 56.100 0.243 0.000 1.055 55 R CB 0.553 30.931 30.300 0.131 0.000 1.045 55 R HN 0.246 nan 8.270 nan 0.000 0.495 56 Q N 0.809 120.720 119.800 0.185 0.000 2.460 56 Q HA -0.240 4.100 4.340 -0.001 0.000 0.311 56 Q C -0.096 175.998 176.000 0.156 0.000 1.396 56 Q CA 0.233 56.121 55.803 0.141 0.000 0.838 56 Q CB -1.405 27.397 28.738 0.107 0.000 1.140 56 Q HN 0.709 nan 8.270 nan 0.000 0.415 57 F N 0.731 120.662 119.950 -0.033 0.000 2.069 57 F HA -0.234 4.293 4.527 -0.001 0.000 0.298 57 F C 2.042 177.759 175.800 -0.139 0.000 1.113 57 F CA 2.266 60.121 58.000 -0.242 0.000 1.214 57 F CB 0.083 38.794 39.000 -0.483 0.000 0.978 57 F HN 0.371 nan 8.300 nan 0.000 0.474 58 E N 0.397 120.583 120.200 -0.024 0.000 2.070 58 E HA -0.262 4.087 4.350 -0.001 0.000 0.197 58 E C 2.207 178.740 176.600 -0.111 0.000 1.004 58 E CA 1.938 58.295 56.400 -0.072 0.000 0.805 58 E CB -0.463 29.244 29.700 0.012 0.000 0.744 58 E HN 0.579 nan 8.360 nan 0.000 0.451 59 Q N -0.462 119.304 119.800 -0.056 0.000 2.084 59 Q HA -0.155 4.184 4.340 -0.001 0.000 0.202 59 Q C 2.311 178.275 176.000 -0.060 0.000 0.978 59 Q CA 1.811 57.591 55.803 -0.038 0.000 0.844 59 Q CB -0.298 28.441 28.738 0.001 0.000 0.898 59 Q HN 0.412 nan 8.270 nan 0.000 0.426 60 S N 0.671 116.326 115.700 -0.075 0.000 2.419 60 S HA -0.187 4.283 4.470 -0.001 0.000 0.233 60 S C 1.829 176.336 174.600 -0.154 0.000 1.016 60 S CA 1.352 59.521 58.200 -0.053 0.000 0.974 60 S CB -0.124 63.149 63.200 0.122 0.000 0.786 60 S HN 0.285 nan 8.310 nan 0.000 0.492 61 K N 0.960 121.178 120.400 -0.303 0.000 2.211 61 K HA -0.044 4.276 4.320 -0.001 0.000 0.203 61 K C 2.194 178.723 176.600 -0.120 0.000 1.050 61 K CA 1.220 57.347 56.287 -0.267 0.000 0.945 61 K CB -0.226 32.073 32.500 -0.336 0.000 0.732 61 K HN 0.587 nan 8.250 nan 0.000 0.451 62 Q N 0.339 120.089 119.800 -0.084 0.000 2.291 62 Q HA -0.045 4.294 4.340 -0.001 0.000 0.205 62 Q C 0.817 176.801 176.000 -0.026 0.000 0.970 62 Q CA 0.761 56.537 55.803 -0.045 0.000 0.876 62 Q CB 0.164 28.882 28.738 -0.033 0.000 0.935 62 Q HN 0.351 nan 8.270 nan 0.000 0.455 63 L N -1.960 119.250 121.223 -0.023 0.000 3.267 63 L HA 0.364 4.704 4.340 -0.001 0.000 0.289 63 L C 0.739 177.611 176.870 0.003 0.000 1.260 63 L CA 0.144 54.980 54.840 -0.006 0.000 1.034 63 L CB -0.580 41.479 42.059 -0.001 0.000 1.413 63 L HN 0.061 nan 8.230 nan 0.000 0.594 64 T N -5.218 109.335 114.554 -0.002 0.000 3.058 64 T HA 0.264 4.614 4.350 -0.001 0.000 0.278 64 T C 0.570 175.281 174.700 0.019 0.000 0.974 64 T CA 0.086 62.197 62.100 0.018 0.000 0.893 64 T CB 1.258 70.142 68.868 0.026 0.000 1.138 64 T HN 0.246 nan 8.240 nan 0.000 0.529 65 E N 1.346 121.548 120.200 0.004 0.000 3.132 65 E HA -0.271 4.078 4.350 -0.001 0.000 0.362 65 E C 0.265 176.870 176.600 0.008 0.000 1.473 65 E CA 1.218 57.622 56.400 0.007 0.000 1.471 65 E CB -1.569 28.141 29.700 0.018 0.000 1.727 65 E HN 0.365 nan 8.360 nan 0.000 0.509 66 N N 1.590 120.305 118.700 0.025 0.000 2.467 66 N HA 0.005 4.744 4.740 -0.001 0.000 0.184 66 N C 1.398 176.946 175.510 0.062 0.000 1.106 66 N CA 1.228 54.301 53.050 0.038 0.000 0.892 66 N CB -0.396 38.116 38.487 0.041 0.000 0.969 66 N HN 0.419 nan 8.380 nan 0.000 0.454 67 G N 0.831 109.672 108.800 0.067 0.000 2.545 67 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.217 67 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.217 67 G C 1.603 176.592 174.900 0.148 0.000 1.218 67 G CA 1.474 46.637 45.100 0.105 0.000 0.787 67 G HN 0.395 nan 8.290 nan 0.000 0.571 68 A N 0.766 123.657 122.820 0.117 0.000 1.881 68 A HA -0.246 4.073 4.320 -0.001 0.000 0.219 68 A C 2.216 179.946 177.584 0.244 0.000 1.215 68 A CA 2.714 54.856 52.037 0.175 0.000 0.648 68 A CB -0.800 18.036 19.000 -0.274 0.000 0.832 68 A HN 0.446 nan 8.150 nan 0.000 0.455 69 E N -0.022 120.280 120.200 0.169 0.000 2.085 69 E HA -0.131 4.218 4.350 -0.001 0.000 0.194 69 E C 2.281 179.002 176.600 0.202 0.000 0.994 69 E CA 1.677 58.211 56.400 0.223 0.000 0.801 69 E CB -0.333 29.453 29.700 0.142 0.000 0.743 69 E HN 0.562 nan 8.360 nan 0.000 0.453 70 S N -0.882 114.926 115.700 0.181 0.000 2.382 70 S HA -0.133 4.337 4.470 -0.001 0.000 0.228 70 S C 2.005 176.752 174.600 0.245 0.000 1.027 70 S CA 1.153 59.458 58.200 0.175 0.000 0.991 70 S CB -0.236 63.055 63.200 0.152 0.000 0.823 70 S HN 0.139 nan 8.310 nan 0.000 0.469 71 V N 1.617 121.730 119.914 0.331 0.000 2.453 71 V HA -0.062 4.058 4.120 -0.001 0.000 0.247 71 V C 2.169 178.634 176.094 0.618 0.000 1.048 71 V CA 1.286 63.847 62.300 0.434 0.000 1.049 71 V CB -0.509 31.564 31.823 0.417 0.000 0.672 71 V HN 0.391 nan 8.190 nan 0.000 0.457 72 L N 0.262 121.848 121.223 0.606 0.000 2.046 72 L HA -0.190 4.149 4.340 -0.001 0.000 0.208 72 L C 2.436 179.523 176.870 0.362 0.000 1.077 72 L CA 2.290 57.434 54.840 0.507 0.000 0.747 72 L CB -0.715 41.423 42.059 0.131 0.000 0.896 72 L HN 0.362 nan 8.230 nan 0.000 0.432 73 Q N -0.535 119.418 119.800 0.255 0.000 2.096 73 Q HA -0.170 4.169 4.340 -0.001 0.000 0.204 73 Q C 2.030 178.159 176.000 0.215 0.000 0.982 73 Q CA 2.627 58.540 55.803 0.183 0.000 0.850 73 Q CB -0.604 28.209 28.738 0.125 0.000 0.901 73 Q HN 0.452 nan 8.270 nan 0.000 0.422 74 V N 0.142 120.204 119.914 0.246 0.000 2.287 74 V HA -0.245 3.875 4.120 -0.001 0.000 0.248 74 V C 1.986 178.225 176.094 0.241 0.000 1.053 74 V CA 2.002 64.447 62.300 0.240 0.000 1.027 74 V CB -0.773 31.169 31.823 0.199 0.000 0.646 74 V HN 0.324 nan 8.190 nan 0.000 0.447 75 F N 0.340 120.443 119.950 0.254 0.000 2.126 75 F HA -0.155 4.372 4.527 -0.001 0.000 0.299 75 F C 2.674 178.582 175.800 0.182 0.000 1.096 75 F CA 1.647 59.776 58.000 0.215 0.000 1.255 75 F CB -0.440 38.686 39.000 0.210 0.000 0.997 75 F HN -0.015 nan 8.300 nan 0.000 0.479 76 R N 0.265 120.971 120.500 0.343 0.000 2.096 76 R HA -0.157 4.183 4.340 -0.001 0.000 0.235 76 R C 1.957 178.375 176.300 0.195 0.000 1.127 76 R CA 1.526 57.755 56.100 0.215 0.000 0.968 76 R CB -0.662 29.726 30.300 0.147 0.000 0.861 76 R HN 0.438 nan 8.270 nan 0.000 0.440 77 E N 0.292 120.635 120.200 0.237 0.000 2.216 77 E HA -0.045 4.305 4.350 -0.001 0.000 0.192 77 E C 1.946 178.795 176.600 0.415 0.000 0.988 77 E CA 0.725 57.285 56.400 0.267 0.000 0.834 77 E CB 0.046 29.858 29.700 0.187 0.000 0.772 77 E HN 0.301 nan 8.360 nan 0.000 0.479 78 A N 1.698 124.758 122.820 0.399 0.000 1.930 78 A HA -0.190 4.130 4.320 -0.001 0.000 0.217 78 A C 2.052 179.671 177.584 0.059 0.000 1.175 78 A CA 1.288 53.404 52.037 0.132 0.000 0.627 78 A CB -0.256 18.724 19.000 -0.033 0.000 0.815 78 A HN 0.020 nan 8.150 nan 0.000 0.443 79 K N -0.330 120.134 120.400 0.107 0.000 2.155 79 K HA 0.005 4.325 4.320 -0.001 0.000 0.203 79 K C 2.071 178.704 176.600 0.055 0.000 1.052 79 K CA 0.971 57.291 56.287 0.056 0.000 0.948 79 K CB -0.244 32.308 32.500 0.087 0.000 0.728 79 K HN 0.369 nan 8.250 nan 0.000 0.448 80 A N 0.998 123.877 122.820 0.098 0.000 1.930 80 A HA -0.152 4.168 4.320 -0.001 0.000 0.217 80 A C 1.870 179.504 177.584 0.083 0.000 1.175 80 A CA 1.549 53.636 52.037 0.083 0.000 0.627 80 A CB -0.414 18.642 19.000 0.093 0.000 0.815 80 A HN 0.355 nan 8.150 nan 0.000 0.443 81 E N -1.154 119.121 120.200 0.124 0.000 2.204 81 E HA 0.044 4.393 4.350 -0.001 0.000 0.195 81 E C 1.281 177.894 176.600 0.022 0.000 0.990 81 E CA 1.399 57.868 56.400 0.115 0.000 0.821 81 E CB -0.168 29.634 29.700 0.171 0.000 0.750 81 E HN 0.750 nan 8.360 nan 0.000 0.477 82 G N -2.194 106.589 108.800 -0.028 0.000 2.370 82 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.174 82 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.174 82 G C 0.209 175.012 174.900 -0.163 0.000 1.002 82 G CA -0.189 44.869 45.100 -0.070 0.000 0.730 82 G HN 0.226 nan 8.290 nan 0.000 0.497 83 C N 1.739 120.897 119.300 -0.237 0.000 2.662 83 C HA 0.472 4.931 4.460 -0.001 0.000 0.420 83 C C 0.672 175.384 174.990 -0.463 0.000 1.314 83 C CA -0.238 58.465 59.018 -0.526 0.000 1.963 83 C CB 0.956 28.339 27.740 -0.594 0.000 2.686 83 C HN 0.458 nan 8.230 nan 0.000 0.609 84 D N 2.762 122.784 120.400 -0.630 0.000 2.483 84 D HA 0.377 5.017 4.640 -0.001 0.000 0.220 84 D C -0.396 175.843 176.300 -0.102 0.000 1.173 84 D CA 0.198 54.042 54.000 -0.260 0.000 0.964 84 D CB -0.143 40.581 40.800 -0.126 0.000 1.046 84 D HN 0.442 nan 8.370 nan 0.000 0.517 85 I N 1.919 122.477 120.570 -0.019 0.000 2.465 85 I HA 0.201 4.370 4.170 -0.001 0.000 0.291 85 I C -0.001 176.174 176.117 0.096 0.000 1.014 85 I CA -0.612 60.769 61.300 0.135 0.000 1.093 85 I CB 2.344 40.474 38.000 0.217 0.000 1.267 85 I HN -0.029 nan 8.210 nan 0.000 0.431 86 T N 6.971 121.582 114.554 0.095 0.000 2.791 86 T HA 0.568 4.918 4.350 -0.001 0.000 0.288 86 T C -0.185 174.543 174.700 0.047 0.000 0.999 86 T CA -0.283 61.851 62.100 0.057 0.000 0.952 86 T CB 0.724 69.617 68.868 0.042 0.000 0.938 86 T HN 0.248 nan 8.240 nan 0.000 0.444 87 I N 4.242 124.834 120.570 0.037 0.000 2.321 87 I HA 0.433 4.603 4.170 -0.001 0.000 0.291 87 I C -0.175 175.944 176.117 0.003 0.000 0.998 87 I CA -0.622 60.687 61.300 0.015 0.000 1.227 87 I CB 1.138 39.151 38.000 0.021 0.000 1.368 87 I HN 0.460 nan 8.210 nan 0.000 0.466 88 I N 7.617 128.194 120.570 0.011 0.000 2.354 88 I HA 0.323 4.492 4.170 -0.001 0.000 0.286 88 I C -0.592 175.539 176.117 0.023 0.000 1.007 88 I CA -0.478 60.829 61.300 0.011 0.000 1.167 88 I CB 1.042 39.054 38.000 0.021 0.000 1.320 88 I HN 0.343 nan 8.210 nan 0.000 0.458 89 L N 7.003 128.205 121.223 -0.034 0.000 2.265 89 L HA 0.474 4.814 4.340 -0.001 0.000 0.289 89 L C 0.323 177.175 176.870 -0.031 0.000 1.033 89 L CA -0.072 54.724 54.840 -0.074 0.000 0.814 89 L CB 1.168 43.075 42.059 -0.254 0.000 1.203 89 L HN 0.674 nan 8.230 nan 0.000 0.423 90 S N 0.000 115.721 115.700 0.035 0.000 2.498 90 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 90 S CA 0.000 58.227 58.200 0.044 0.000 1.107 90 S CB 0.000 63.229 63.200 0.049 0.000 0.593 90 S HN 0.000 nan 8.310 nan 0.000 0.517