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 1c6x_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPV VTIKIGGQLM EALIDTGADD TVLEEMDLPG RWKPKIIGGI DATA SEQUENCE GGFVKVRQYD QIPIEICGHK VIGTVLVGPT PTNIIGRNLL TQIGCTLNF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.323 177.300 0.038 0.000 1.155 1 P CA 0.000 63.127 63.100 0.045 0.000 0.800 1 P CB 0.000 31.727 31.700 0.044 0.000 0.726 2 Q N 1.007 120.830 119.800 0.038 0.000 2.348 2 Q HA 0.594 4.934 4.340 -0.000 0.000 0.265 2 Q C -1.071 174.956 176.000 0.045 0.000 0.998 2 Q CA -0.566 55.261 55.803 0.040 0.000 0.831 2 Q CB 0.821 29.584 28.738 0.042 0.000 1.251 2 Q HN 0.380 nan 8.270 nan 0.000 0.456 3 I N 3.521 124.116 120.570 0.042 0.000 2.404 3 I HA 0.310 4.480 4.170 -0.000 0.000 0.293 3 I C 0.370 176.518 176.117 0.051 0.000 0.992 3 I CA -0.782 60.546 61.300 0.046 0.000 1.149 3 I CB 1.958 39.976 38.000 0.031 0.000 1.315 3 I HN 0.605 nan 8.210 nan 0.000 0.446 4 T N 3.473 118.077 114.554 0.084 0.000 2.918 4 T HA 0.514 4.864 4.350 -0.000 0.000 0.283 4 T C 0.478 175.192 174.700 0.024 0.000 1.001 4 T CA -0.789 61.367 62.100 0.094 0.000 1.041 4 T CB 1.610 70.644 68.868 0.277 0.000 1.028 4 T HN 0.452 nan 8.240 nan 0.000 0.511 5 L N 0.235 121.377 121.223 -0.135 0.000 2.728 5 L HA 0.294 4.634 4.340 -0.000 0.000 0.235 5 L C 1.062 177.776 176.870 -0.260 0.000 1.197 5 L CA -0.485 54.240 54.840 -0.191 0.000 0.992 5 L CB -0.505 41.414 42.059 -0.232 0.000 1.263 5 L HN 0.746 nan 8.230 nan 0.000 0.484 6 W N 0.528 121.825 121.300 -0.005 0.000 2.409 6 W HA -0.071 4.589 4.660 -0.000 0.000 0.299 6 W C 1.379 177.894 176.519 -0.007 0.000 1.203 6 W CA 0.200 57.541 57.345 -0.006 0.000 1.298 6 W CB -0.028 29.430 29.460 -0.004 0.000 1.127 6 W HN 0.179 nan 8.180 nan 0.000 0.528 7 Q N -0.317 119.600 119.800 0.195 0.000 2.166 7 Q HA 0.399 4.739 4.340 -0.000 0.000 0.226 7 Q C -0.224 175.804 176.000 0.046 0.000 0.989 7 Q CA -0.745 55.123 55.803 0.108 0.000 0.966 7 Q CB 0.422 29.219 28.738 0.098 0.000 1.173 7 Q HN -0.119 nan 8.270 nan 0.000 0.509 8 R N 1.835 122.352 120.500 0.028 0.000 2.389 8 R HA 0.231 4.571 4.340 -0.000 0.000 0.295 8 R C -1.981 174.325 176.300 0.009 0.000 1.075 8 R CA -1.484 54.620 56.100 0.007 0.000 1.005 8 R CB 0.233 30.536 30.300 0.004 0.000 0.987 8 R HN 0.440 nan 8.270 nan 0.000 0.452 9 P HA 0.051 nan 4.420 nan 0.000 0.260 9 P C -0.795 176.506 177.300 0.001 0.000 1.651 9 P CA 0.036 63.137 63.100 0.003 0.000 1.139 9 P CB 0.424 32.119 31.700 -0.007 0.000 1.756 10 V N 4.686 124.604 119.914 0.007 0.000 2.435 10 V HA 0.360 4.480 4.120 -0.000 0.000 0.290 10 V C 0.840 176.938 176.094 0.007 0.000 1.030 10 V CA -0.575 61.728 62.300 0.004 0.000 0.881 10 V CB 1.925 33.751 31.823 0.005 0.000 0.983 10 V HN 0.373 nan 8.190 nan 0.000 0.445 11 V N 1.942 121.859 119.914 0.004 0.000 3.158 11 V HA 0.745 4.865 4.120 -0.000 0.000 0.315 11 V C -0.138 175.961 176.094 0.007 0.000 1.148 11 V CA -0.693 61.613 62.300 0.009 0.000 1.042 11 V CB 2.085 33.913 31.823 0.008 0.000 1.101 11 V HN 0.682 nan 8.190 nan 0.000 0.448 12 T N 3.327 117.889 114.554 0.012 0.000 2.795 12 T HA 0.718 5.068 4.350 -0.000 0.000 0.282 12 T C -0.165 174.541 174.700 0.011 0.000 0.980 12 T CA -0.058 62.047 62.100 0.009 0.000 1.012 12 T CB 0.683 69.557 68.868 0.011 0.000 0.936 12 T HN 0.914 nan 8.240 nan 0.000 0.457 13 I N -0.082 120.490 120.570 0.004 0.000 2.569 13 I HA 0.695 4.865 4.170 -0.000 0.000 0.296 13 I C -0.623 175.493 176.117 -0.002 0.000 1.028 13 I CA -1.132 60.169 61.300 0.003 0.000 1.082 13 I CB 2.068 40.065 38.000 -0.005 0.000 1.264 13 I HN 0.356 nan 8.210 nan 0.000 0.429 14 K N 6.748 127.148 120.400 0.001 0.000 2.293 14 K HA 0.640 4.960 4.320 -0.000 0.000 0.267 14 K C -1.645 174.949 176.600 -0.010 0.000 1.010 14 K CA -0.665 55.620 56.287 -0.004 0.000 0.875 14 K CB 1.718 34.218 32.500 0.001 0.000 1.106 14 K HN 0.843 nan 8.250 nan 0.000 0.450 15 I N 3.022 123.579 120.570 -0.022 0.000 2.512 15 I HA 0.343 4.513 4.170 -0.000 0.000 0.287 15 I C 0.166 176.258 176.117 -0.043 0.000 1.069 15 I CA 0.156 61.435 61.300 -0.034 0.000 1.056 15 I CB 1.549 39.521 38.000 -0.047 0.000 1.229 15 I HN 0.891 nan 8.210 nan 0.000 0.429 16 G N 4.482 113.258 108.800 -0.041 0.000 2.160 16 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.244 16 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.244 16 G C 1.004 175.889 174.900 -0.025 0.000 1.022 16 G CA 0.235 45.310 45.100 -0.041 0.000 0.741 16 G HN 1.994 nan 8.290 nan 0.000 0.508 17 G N -1.780 107.010 108.800 -0.017 0.000 2.212 17 G HA2 0.004 3.964 3.960 -0.000 0.000 0.266 17 G HA3 0.004 3.964 3.960 -0.000 0.000 0.266 17 G C 0.288 175.181 174.900 -0.011 0.000 0.978 17 G CA 1.464 46.557 45.100 -0.011 0.000 0.632 17 G HN 2.181 nan 8.290 nan 0.000 0.537 18 Q N -0.070 119.721 119.800 -0.016 0.000 2.365 18 Q HA 0.755 5.095 4.340 -0.000 0.000 0.269 18 Q C -0.256 175.736 176.000 -0.014 0.000 1.061 18 Q CA -1.353 54.442 55.803 -0.014 0.000 0.816 18 Q CB 1.738 30.467 28.738 -0.016 0.000 1.325 18 Q HN 0.699 nan 8.270 nan 0.000 0.446 19 L N 0.500 121.717 121.223 -0.010 0.000 2.334 19 L HA 0.771 5.111 4.340 -0.000 0.000 0.277 19 L C -0.147 176.718 176.870 -0.009 0.000 1.075 19 L CA -0.654 54.182 54.840 -0.008 0.000 0.804 19 L CB 0.553 42.611 42.059 -0.003 0.000 1.174 19 L HN 0.931 nan 8.230 nan 0.000 0.438 20 M N -0.918 118.676 119.600 -0.010 0.000 2.644 20 M HA 0.634 5.114 4.480 -0.000 0.000 0.273 20 M C -1.246 175.049 176.300 -0.008 0.000 1.253 20 M CA -0.731 54.563 55.300 -0.011 0.000 0.852 20 M CB 2.188 34.778 32.600 -0.017 0.000 1.708 20 M HN 0.560 nan 8.290 nan 0.000 0.471 21 E N 0.898 121.094 120.200 -0.007 0.000 2.301 21 E HA 0.720 5.070 4.350 -0.000 0.000 0.275 21 E C -0.787 175.808 176.600 -0.008 0.000 1.030 21 E CA -0.522 55.875 56.400 -0.005 0.000 0.852 21 E CB 1.863 31.562 29.700 -0.003 0.000 1.060 21 E HN 0.694 nan 8.360 nan 0.000 0.401 22 A N 2.505 125.321 122.820 -0.007 0.000 2.530 22 A HA 0.661 4.981 4.320 -0.000 0.000 0.288 22 A C -1.674 175.905 177.584 -0.009 0.000 1.172 22 A CA -0.711 51.320 52.037 -0.010 0.000 0.733 22 A CB 1.238 20.231 19.000 -0.013 0.000 1.320 22 A HN 0.458 nan 8.150 nan 0.000 0.419 23 L N 0.480 121.696 121.223 -0.012 0.000 2.341 23 L HA 0.675 5.015 4.340 -0.000 0.000 0.278 23 L C -1.059 175.802 176.870 -0.015 0.000 1.005 23 L CA -0.343 54.489 54.840 -0.012 0.000 0.818 23 L CB 1.193 43.244 42.059 -0.014 0.000 1.259 23 L HN 0.553 nan 8.230 nan 0.000 0.418 24 I N 4.816 125.377 120.570 -0.015 0.000 2.421 24 I HA 0.187 4.357 4.170 -0.000 0.000 0.291 24 I C -0.342 175.762 176.117 -0.020 0.000 1.089 24 I CA 0.321 61.610 61.300 -0.018 0.000 1.354 24 I CB 0.265 38.255 38.000 -0.017 0.000 1.413 24 I HN 0.522 nan 8.210 nan 0.000 0.513 25 D N 5.210 125.598 120.400 -0.020 0.000 2.462 25 D HA 0.124 4.764 4.640 -0.000 0.000 0.245 25 D C 1.069 177.357 176.300 -0.020 0.000 1.122 25 D CA -0.361 53.626 54.000 -0.022 0.000 0.864 25 D CB 1.498 42.285 40.800 -0.022 0.000 1.098 25 D HN 0.611 nan 8.370 nan 0.000 0.541 26 T N -0.098 114.444 114.554 -0.020 0.000 3.118 26 T HA 0.080 4.430 4.350 -0.000 0.000 0.260 26 T C 1.601 176.291 174.700 -0.016 0.000 1.139 26 T CA 0.560 62.651 62.100 -0.016 0.000 1.085 26 T CB 0.257 69.119 68.868 -0.011 0.000 0.934 26 T HN 0.306 nan 8.240 nan 0.000 0.518 27 G N 0.905 109.692 108.800 -0.021 0.000 2.662 27 G HA2 0.459 4.419 3.960 -0.000 0.000 0.212 27 G HA3 0.459 4.419 3.960 -0.000 0.000 0.212 27 G C 0.653 175.540 174.900 -0.022 0.000 1.141 27 G CA 0.029 45.116 45.100 -0.023 0.000 0.797 27 G HN 0.768 nan 8.290 nan 0.000 0.531 28 A N 0.997 123.805 122.820 -0.021 0.000 2.347 28 A HA 0.449 4.769 4.320 -0.000 0.000 0.287 28 A C 0.772 178.349 177.584 -0.011 0.000 1.199 28 A CA -0.268 51.759 52.037 -0.018 0.000 0.851 28 A CB 0.402 19.391 19.000 -0.018 0.000 1.118 28 A HN 0.102 nan 8.150 nan 0.000 0.525 29 D N 1.064 121.460 120.400 -0.008 0.000 2.178 29 D HA -0.037 4.603 4.640 -0.000 0.000 0.202 29 D C 0.151 176.453 176.300 0.003 0.000 0.974 29 D CA 1.459 55.458 54.000 -0.002 0.000 0.841 29 D CB 0.215 41.017 40.800 0.002 0.000 0.953 29 D HN 0.632 nan 8.370 nan 0.000 0.478 30 D N -0.688 119.714 120.400 0.003 0.000 2.414 30 D HA 0.269 4.909 4.640 -0.000 0.000 0.241 30 D C -0.356 175.946 176.300 0.004 0.000 1.008 30 D CA -0.366 53.640 54.000 0.009 0.000 1.001 30 D CB 1.448 42.259 40.800 0.018 0.000 1.277 30 D HN -0.273 nan 8.370 nan 0.000 0.538 31 T N 0.653 115.212 114.554 0.008 0.000 2.743 31 T HA 0.423 4.773 4.350 -0.000 0.000 0.292 31 T C -0.138 174.565 174.700 0.005 0.000 0.972 31 T CA -0.487 61.614 62.100 0.002 0.000 0.967 31 T CB 0.853 69.722 68.868 0.002 0.000 0.926 31 T HN 0.031 nan 8.240 nan 0.000 0.459 32 V N 5.234 125.146 119.914 -0.003 0.000 2.495 32 V HA 0.576 4.696 4.120 -0.000 0.000 0.298 32 V C -0.683 175.402 176.094 -0.015 0.000 1.031 32 V CA -0.870 61.427 62.300 -0.005 0.000 0.871 32 V CB 1.645 33.464 31.823 -0.007 0.000 0.988 32 V HN 0.585 nan 8.190 nan 0.000 0.432 33 L N 2.928 124.139 121.223 -0.021 0.000 2.323 33 L HA 0.545 4.885 4.340 -0.000 0.000 0.265 33 L C 0.319 177.167 176.870 -0.036 0.000 1.012 33 L CA -0.531 54.290 54.840 -0.032 0.000 0.820 33 L CB 1.738 43.770 42.059 -0.045 0.000 1.334 33 L HN 0.607 nan 8.230 nan 0.000 0.427 34 E N 0.868 121.046 120.200 -0.036 0.000 2.392 34 E HA 0.062 4.412 4.350 -0.000 0.000 0.264 34 E C -0.576 175.998 176.600 -0.045 0.000 1.024 34 E CA -0.218 56.161 56.400 -0.036 0.000 0.903 34 E CB 0.398 30.080 29.700 -0.029 0.000 0.963 34 E HN 0.430 nan 8.360 nan 0.000 0.432 35 E N 2.756 122.929 120.200 -0.046 0.000 2.900 35 E HA -0.096 4.254 4.350 -0.000 0.000 0.259 35 E C 0.047 176.617 176.600 -0.050 0.000 0.918 35 E CA 0.934 57.301 56.400 -0.055 0.000 0.960 35 E CB 0.032 29.701 29.700 -0.053 0.000 0.908 35 E HN 0.328 nan 8.360 nan 0.000 0.511 36 M N 0.128 119.693 119.600 -0.058 0.000 3.015 36 M HA 0.275 4.755 4.480 -0.000 0.000 0.272 36 M C -2.157 174.111 176.300 -0.053 0.000 1.085 36 M CA -1.219 54.051 55.300 -0.051 0.000 0.795 36 M CB 1.530 34.093 32.600 -0.063 0.000 1.632 36 M HN 0.120 nan 8.290 nan 0.000 0.535 37 D N 1.613 121.997 120.400 -0.026 0.000 2.308 37 D HA 0.692 5.332 4.640 -0.000 0.000 0.242 37 D C -1.068 175.183 176.300 -0.082 0.000 1.059 37 D CA -0.378 53.637 54.000 0.025 0.000 0.830 37 D CB 1.494 42.374 40.800 0.133 0.000 1.161 37 D HN 0.679 nan 8.370 nan 0.000 0.494 38 L N 1.812 122.855 121.223 -0.300 0.000 2.360 38 L HA 0.474 4.814 4.340 -0.000 0.000 0.271 38 L C -1.872 174.941 176.870 -0.096 0.000 1.057 38 L CA -2.214 52.419 54.840 -0.346 0.000 0.803 38 L CB 1.225 42.837 42.059 -0.744 0.000 1.207 38 L HN 0.341 nan 8.230 nan 0.000 0.445 39 P HA 0.182 nan 4.420 nan 0.000 0.266 39 P C -0.220 177.145 177.300 0.109 0.000 1.419 39 P CA 0.333 63.463 63.100 0.050 0.000 1.112 39 P CB 0.328 32.040 31.700 0.021 0.000 1.438 40 G N 2.420 111.358 108.800 0.230 0.000 2.325 40 G HA2 0.323 4.283 3.960 -0.000 0.000 0.295 40 G HA3 0.323 4.283 3.960 -0.000 0.000 0.295 40 G C -1.681 173.430 174.900 0.352 0.000 1.274 40 G CA -0.871 44.401 45.100 0.286 0.000 0.857 40 G HN 0.322 nan 8.290 nan 0.000 0.499 41 R N 0.324 120.963 120.500 0.232 0.000 2.599 41 R HA 0.487 4.827 4.340 -0.000 0.000 0.295 41 R C -0.552 175.692 176.300 -0.094 0.000 0.963 41 R CA -0.829 55.296 56.100 0.042 0.000 0.883 41 R CB 2.067 32.341 30.300 -0.043 0.000 1.171 41 R HN 0.714 nan 8.270 nan 0.000 0.450 42 W N 2.485 123.496 121.300 -0.482 0.000 2.576 42 W HA 0.578 5.238 4.660 0.000 0.000 0.360 42 W C -0.953 175.393 176.519 -0.288 0.000 1.109 42 W CA -0.978 56.008 57.345 -0.598 0.000 1.237 42 W CB 0.641 29.466 29.460 -1.058 0.000 1.369 42 W HN 0.474 nan 8.180 nan 0.000 0.609 43 K N 1.410 121.885 120.400 0.124 0.000 2.395 43 K HA 0.608 4.928 4.320 -0.000 0.000 0.247 43 K C -2.788 173.982 176.600 0.283 0.000 0.973 43 K CA -1.884 54.437 56.287 0.056 0.000 0.828 43 K CB 2.283 34.785 32.500 0.004 0.000 1.272 43 K HN 0.071 nan 8.250 nan 0.000 0.439 44 P HA 0.145 nan 4.420 nan 0.000 0.274 44 P C -1.332 176.044 177.300 0.127 0.000 1.231 44 P CA -0.275 62.966 63.100 0.234 0.000 0.790 44 P CB 0.969 32.772 31.700 0.173 0.000 0.951 45 K N 1.617 122.079 120.400 0.103 0.000 2.557 45 K HA 0.476 4.796 4.320 -0.000 0.000 0.261 45 K C -1.741 174.902 176.600 0.070 0.000 0.932 45 K CA -0.775 55.557 56.287 0.075 0.000 0.829 45 K CB 1.472 34.016 32.500 0.072 0.000 1.358 45 K HN 0.214 nan 8.250 nan 0.000 0.430 46 I N 5.463 126.080 120.570 0.078 0.000 2.411 46 I HA 0.354 4.524 4.170 -0.000 0.000 0.284 46 I C -0.126 176.108 176.117 0.195 0.000 1.012 46 I CA -0.439 60.929 61.300 0.114 0.000 1.119 46 I CB 1.304 39.341 38.000 0.061 0.000 1.261 46 I HN 0.440 nan 8.210 nan 0.000 0.448 47 I N 2.285 122.965 120.570 0.183 0.000 2.707 47 I HA 0.978 5.148 4.170 -0.000 0.000 0.309 47 I C 0.317 176.504 176.117 0.117 0.000 1.001 47 I CA -0.677 60.715 61.300 0.153 0.000 1.129 47 I CB 1.911 39.948 38.000 0.061 0.000 1.308 47 I HN 0.547 nan 8.210 nan 0.000 0.466 48 G N 1.781 110.525 108.800 -0.093 0.000 2.470 48 G HA2 0.646 4.605 3.960 -0.000 0.000 0.320 48 G HA3 0.646 4.605 3.960 -0.000 0.000 0.320 48 G C -0.443 174.292 174.900 -0.275 0.000 1.245 48 G CA -0.597 44.230 45.100 -0.456 0.000 0.935 48 G HN 1.037 nan 8.290 nan 0.000 0.476 49 G N 0.350 109.008 108.800 -0.236 0.000 2.795 49 G HA2 0.426 4.386 3.960 -0.000 0.000 0.267 49 G HA3 0.426 4.386 3.960 -0.000 0.000 0.267 49 G C 0.872 175.674 174.900 -0.163 0.000 1.362 49 G CA -0.659 44.352 45.100 -0.148 0.000 1.048 49 G HN 0.596 nan 8.290 nan 0.000 0.547 50 I N -0.156 120.349 120.570 -0.108 0.000 2.353 50 I HA 0.023 4.193 4.170 -0.000 0.000 0.248 50 I C 2.508 178.573 176.117 -0.088 0.000 1.119 50 I CA 1.474 62.718 61.300 -0.094 0.000 1.417 50 I CB -0.050 37.911 38.000 -0.065 0.000 1.078 50 I HN 0.529 nan 8.210 nan 0.000 0.421 51 G N 0.163 108.918 108.800 -0.075 0.000 2.448 51 G HA2 0.275 4.235 3.960 -0.000 0.000 0.218 51 G HA3 0.275 4.235 3.960 -0.000 0.000 0.218 51 G C 0.714 175.580 174.900 -0.057 0.000 1.135 51 G CA 0.713 45.781 45.100 -0.053 0.000 0.784 51 G HN 0.640 nan 8.290 nan 0.000 0.543 52 G N -1.671 107.065 108.800 -0.107 0.000 2.350 52 G HA2 0.313 4.273 3.960 -0.000 0.000 0.276 52 G HA3 0.313 4.273 3.960 -0.000 0.000 0.276 52 G C -1.243 173.543 174.900 -0.190 0.000 1.313 52 G CA -1.124 43.908 45.100 -0.114 0.000 0.903 52 G HN 0.057 nan 8.290 nan 0.000 0.490 53 F N -0.362 119.587 119.950 -0.002 0.000 2.371 53 F HA 0.691 5.218 4.527 -0.000 0.000 0.329 53 F C 0.829 176.628 175.800 -0.002 0.000 1.107 53 F CA -0.065 57.934 58.000 -0.001 0.000 1.137 53 F CB 1.880 40.881 39.000 0.002 0.000 1.214 53 F HN 0.387 nan 8.300 nan 0.000 0.536 54 V N 2.628 122.667 119.914 0.209 0.000 3.114 54 V HA 0.472 4.592 4.120 -0.000 0.000 0.308 54 V C -1.379 174.774 176.094 0.098 0.000 1.168 54 V CA -1.034 61.331 62.300 0.109 0.000 1.015 54 V CB 2.396 34.248 31.823 0.047 0.000 1.050 54 V HN 0.696 nan 8.190 nan 0.000 0.433 55 K N 3.878 124.312 120.400 0.056 0.000 2.213 55 K HA 0.716 5.036 4.320 -0.000 0.000 0.270 55 K C -0.782 175.819 176.600 0.002 0.000 1.002 55 K CA -0.462 55.848 56.287 0.038 0.000 0.868 55 K CB 1.777 34.296 32.500 0.032 0.000 1.093 55 K HN 0.700 nan 8.250 nan 0.000 0.454 56 V N -0.321 119.592 119.914 -0.002 0.000 3.126 56 V HA 0.567 4.687 4.120 -0.000 0.000 0.314 56 V C -0.729 175.311 176.094 -0.091 0.000 1.138 56 V CA -1.417 60.852 62.300 -0.051 0.000 1.034 56 V CB 1.879 33.694 31.823 -0.014 0.000 1.075 56 V HN 0.673 nan 8.190 nan 0.000 0.442 57 R N 1.671 122.045 120.500 -0.210 0.000 2.215 57 R HA 0.419 4.759 4.340 -0.000 0.000 0.336 57 R C -0.571 175.698 176.300 -0.052 0.000 0.996 57 R CA -0.371 55.525 56.100 -0.340 0.000 0.847 57 R CB 1.512 31.166 30.300 -1.077 0.000 1.127 57 R HN 0.872 nan 8.270 nan 0.000 0.465 58 Q N 3.544 123.386 119.800 0.071 0.000 2.314 58 Q HA 0.126 4.466 4.340 -0.000 0.000 0.257 58 Q C -1.291 174.776 176.000 0.112 0.000 0.975 58 Q CA -0.190 55.680 55.803 0.111 0.000 0.933 58 Q CB 0.569 29.367 28.738 0.100 0.000 1.195 58 Q HN 0.500 nan 8.270 nan 0.000 0.426 59 Y N 2.935 123.298 120.300 0.105 0.000 2.331 59 Y HA 0.237 4.787 4.550 -0.000 0.000 0.338 59 Y C -0.076 175.868 175.900 0.073 0.000 0.976 59 Y CA -0.734 57.433 58.100 0.112 0.000 1.137 59 Y CB 1.318 39.830 38.460 0.086 0.000 1.172 59 Y HN 0.599 nan 8.280 nan 0.000 0.478 60 D N 1.912 122.435 120.400 0.206 0.000 2.348 60 D HA 0.146 4.786 4.640 -0.000 0.000 0.249 60 D C -0.188 176.182 176.300 0.116 0.000 1.110 60 D CA -0.294 53.783 54.000 0.129 0.000 0.967 60 D CB 0.967 41.819 40.800 0.086 0.000 1.139 60 D HN 0.524 nan 8.370 nan 0.000 0.466 61 Q N -0.339 119.509 119.800 0.079 0.000 2.423 61 Q HA -0.176 4.164 4.340 -0.000 0.000 0.332 61 Q C -0.640 175.395 176.000 0.059 0.000 1.355 61 Q CA 0.484 56.324 55.803 0.060 0.000 0.947 61 Q CB -0.762 28.007 28.738 0.051 0.000 1.189 61 Q HN 0.302 nan 8.270 nan 0.000 0.418 62 I N 1.644 122.247 120.570 0.056 0.000 2.353 62 I HA 0.310 4.480 4.170 -0.000 0.000 0.293 62 I C -1.844 174.283 176.117 0.017 0.000 0.992 62 I CA -2.427 58.892 61.300 0.032 0.000 1.268 62 I CB 0.975 38.980 38.000 0.009 0.000 1.387 62 I HN 0.010 nan 8.210 nan 0.000 0.478 63 P HA 0.446 nan 4.420 nan 0.000 0.287 63 P C -1.017 176.285 177.300 0.002 0.000 1.294 63 P CA -0.299 62.807 63.100 0.010 0.000 0.776 63 P CB 1.240 32.947 31.700 0.011 0.000 0.889 64 I N 1.722 122.296 120.570 0.007 0.000 2.785 64 I HA 0.396 4.566 4.170 -0.000 0.000 0.302 64 I C 0.440 176.567 176.117 0.018 0.000 1.069 64 I CA -0.755 60.547 61.300 0.004 0.000 1.045 64 I CB 2.387 40.386 38.000 -0.002 0.000 1.236 64 I HN 0.279 nan 8.210 nan 0.000 0.429 65 E N 4.800 125.012 120.200 0.019 0.000 2.683 65 E HA 0.437 4.787 4.350 -0.000 0.000 0.224 65 E C -1.054 175.574 176.600 0.047 0.000 1.046 65 E CA -0.336 56.087 56.400 0.038 0.000 0.811 65 E CB 0.475 30.192 29.700 0.028 0.000 1.296 65 E HN 0.514 nan 8.360 nan 0.000 0.421 66 I N 4.521 125.123 120.570 0.054 0.000 2.460 66 I HA -0.030 4.140 4.170 -0.000 0.000 0.297 66 I C 0.490 176.676 176.117 0.115 0.000 1.139 66 I CA -0.345 60.982 61.300 0.045 0.000 1.340 66 I CB -0.533 37.463 38.000 -0.006 0.000 1.444 66 I HN 0.703 nan 8.210 nan 0.000 0.557 67 C N 4.045 123.399 119.300 0.089 0.000 2.749 67 C HA -0.102 4.358 4.460 -0.000 0.000 0.241 67 C C 1.354 176.433 174.990 0.148 0.000 1.269 67 C CA -0.216 58.864 59.018 0.103 0.000 2.527 67 C CB -2.690 25.102 27.740 0.086 0.000 1.569 67 C HN 1.364 nan 8.230 nan 0.000 0.405 68 G N 1.100 109.944 108.800 0.073 0.000 3.079 68 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.214 68 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.214 68 G C -0.161 174.720 174.900 -0.031 0.000 1.335 68 G CA 0.593 45.682 45.100 -0.018 0.000 0.822 68 G HN 1.476 nan 8.290 nan 0.000 0.545 69 H N 1.480 120.551 119.070 0.001 0.000 2.897 69 H HA 0.586 5.142 4.556 0.000 0.000 0.347 69 H C 0.483 175.812 175.328 0.001 0.000 1.068 69 H CA 0.917 56.966 56.048 0.002 0.000 1.426 69 H CB 1.107 30.870 29.762 0.002 0.000 1.410 69 H HN 0.483 nan 8.280 nan 0.000 0.597 70 K N 2.897 123.366 120.400 0.116 0.000 2.235 70 K HA 0.507 4.827 4.320 -0.000 0.000 0.266 70 K C -1.237 175.401 176.600 0.064 0.000 0.980 70 K CA -0.753 55.574 56.287 0.066 0.000 0.849 70 K CB 0.613 33.135 32.500 0.036 0.000 1.098 70 K HN 0.504 nan 8.250 nan 0.000 0.445 71 V N 0.858 120.799 119.914 0.046 0.000 3.167 71 V HA 0.741 4.861 4.120 -0.000 0.000 0.310 71 V C -1.126 174.983 176.094 0.024 0.000 1.207 71 V CA -1.106 61.214 62.300 0.033 0.000 1.059 71 V CB 1.745 33.582 31.823 0.023 0.000 1.079 71 V HN 0.673 nan 8.190 nan 0.000 0.446 72 I N 0.409 120.991 120.570 0.021 0.000 2.656 72 I HA 0.981 5.151 4.170 -0.000 0.000 0.292 72 I C 0.096 176.226 176.117 0.022 0.000 1.144 72 I CA 0.704 62.017 61.300 0.021 0.000 1.038 72 I CB 1.712 39.726 38.000 0.023 0.000 1.244 72 I HN 1.403 nan 8.210 nan 0.000 0.420 73 G N 3.200 112.015 108.800 0.026 0.000 2.430 73 G HA2 0.383 4.343 3.960 -0.000 0.000 0.300 73 G HA3 0.383 4.343 3.960 -0.000 0.000 0.300 73 G C -1.510 173.415 174.900 0.042 0.000 1.330 73 G CA -0.631 44.486 45.100 0.029 0.000 0.813 73 G HN 0.449 nan 8.290 nan 0.000 0.487 74 T N 0.513 115.094 114.554 0.046 0.000 2.794 74 T HA 0.522 4.872 4.350 -0.000 0.000 0.296 74 T C -0.022 174.715 174.700 0.063 0.000 0.949 74 T CA -0.143 61.997 62.100 0.067 0.000 1.101 74 T CB 1.387 70.294 68.868 0.065 0.000 0.905 74 T HN 0.519 nan 8.240 nan 0.000 0.516 75 V N 5.028 124.992 119.914 0.085 0.000 2.555 75 V HA 0.487 4.607 4.120 -0.000 0.000 0.302 75 V C -0.040 176.121 176.094 0.111 0.000 1.038 75 V CA -0.927 61.410 62.300 0.061 0.000 0.887 75 V CB 1.628 33.457 31.823 0.010 0.000 0.991 75 V HN 0.726 nan 8.190 nan 0.000 0.434 76 L N 4.291 125.558 121.223 0.072 0.000 2.344 76 L HA 0.751 5.091 4.340 -0.000 0.000 0.272 76 L C -0.745 176.154 176.870 0.047 0.000 1.035 76 L CA -0.908 53.979 54.840 0.080 0.000 0.807 76 L CB 1.960 44.046 42.059 0.046 0.000 1.237 76 L HN 0.306 nan 8.230 nan 0.000 0.442 77 V N 0.825 120.761 119.914 0.037 0.000 2.531 77 V HA 0.917 5.037 4.120 -0.000 0.000 0.301 77 V C 0.161 176.217 176.094 -0.063 0.000 1.034 77 V CA -0.219 62.070 62.300 -0.018 0.000 0.865 77 V CB 1.608 33.432 31.823 0.001 0.000 0.995 77 V HN 1.001 nan 8.190 nan 0.000 0.424 78 G N 4.810 113.577 108.800 -0.056 0.000 2.488 78 G HA2 0.529 4.489 3.960 -0.000 0.000 0.301 78 G HA3 0.529 4.489 3.960 -0.000 0.000 0.301 78 G C -3.261 171.614 174.900 -0.041 0.000 1.339 78 G CA -0.704 44.362 45.100 -0.057 0.000 0.803 78 G HN 0.410 nan 8.290 nan 0.000 0.482 79 P HA 0.228 nan 4.420 nan 0.000 0.252 79 P C -0.334 176.955 177.300 -0.019 0.000 1.727 79 P CA 0.425 63.511 63.100 -0.023 0.000 1.134 79 P CB 0.452 32.142 31.700 -0.017 0.000 1.876 80 T N 3.363 117.904 114.554 -0.021 0.000 2.856 80 T HA 0.417 4.767 4.350 -0.000 0.000 0.283 80 T C -1.418 173.271 174.700 -0.018 0.000 1.008 80 T CA -2.446 59.642 62.100 -0.019 0.000 0.997 80 T CB 1.371 70.227 68.868 -0.020 0.000 0.992 80 T HN 0.063 nan 8.240 nan 0.000 0.454 81 P HA 0.088 nan 4.420 nan 0.000 0.223 81 P C 0.447 177.738 177.300 -0.015 0.000 1.151 81 P CA 0.724 63.815 63.100 -0.015 0.000 0.787 81 P CB 0.301 31.992 31.700 -0.015 0.000 0.788 82 T N -0.500 114.044 114.554 -0.017 0.000 2.889 82 T HA 0.262 4.612 4.350 -0.000 0.000 0.315 82 T C -1.173 173.516 174.700 -0.018 0.000 1.291 82 T CA -0.826 61.264 62.100 -0.016 0.000 1.028 82 T CB 0.765 69.625 68.868 -0.014 0.000 1.235 82 T HN -0.234 nan 8.240 nan 0.000 0.491 83 N N 3.208 121.898 118.700 -0.018 0.000 2.475 83 N HA 0.368 5.108 4.740 -0.000 0.000 0.267 83 N C -0.081 175.418 175.510 -0.018 0.000 1.169 83 N CA -0.008 53.030 53.050 -0.020 0.000 0.947 83 N CB 0.464 38.939 38.487 -0.020 0.000 1.061 83 N HN 0.711 nan 8.380 nan 0.000 0.466 84 I N -1.168 119.391 120.570 -0.018 0.000 2.545 84 I HA 0.557 4.727 4.170 -0.000 0.000 0.292 84 I C -0.790 175.318 176.117 -0.016 0.000 1.040 84 I CA -1.022 60.267 61.300 -0.017 0.000 1.068 84 I CB 1.604 39.593 38.000 -0.018 0.000 1.251 84 I HN 0.223 nan 8.210 nan 0.000 0.424 85 I N 5.828 126.388 120.570 -0.016 0.000 2.307 85 I HA 0.458 4.628 4.170 -0.000 0.000 0.289 85 I C 0.931 177.038 176.117 -0.016 0.000 1.021 85 I CA -0.216 61.074 61.300 -0.016 0.000 1.224 85 I CB 1.281 39.269 38.000 -0.019 0.000 1.376 85 I HN 0.861 nan 8.210 nan 0.000 0.470 86 G N 4.873 113.665 108.800 -0.012 0.000 2.525 86 G HA2 0.290 4.250 3.960 -0.000 0.000 0.287 86 G HA3 0.290 4.250 3.960 -0.000 0.000 0.287 86 G C 0.765 175.658 174.900 -0.012 0.000 1.350 86 G CA -0.522 44.572 45.100 -0.012 0.000 1.039 86 G HN 0.608 nan 8.290 nan 0.000 0.513 87 R N 0.187 120.682 120.500 -0.010 0.000 2.152 87 R HA -0.130 4.210 4.340 -0.000 0.000 0.232 87 R C 2.364 178.659 176.300 -0.007 0.000 1.117 87 R CA 1.349 57.443 56.100 -0.009 0.000 0.981 87 R CB -0.211 30.085 30.300 -0.006 0.000 0.870 87 R HN 0.696 nan 8.270 nan 0.000 0.451 88 N N 1.394 120.092 118.700 -0.002 0.000 2.205 88 N HA -0.198 4.542 4.740 -0.000 0.000 0.186 88 N C 1.484 176.993 175.510 -0.002 0.000 1.015 88 N CA 1.513 54.564 53.050 0.002 0.000 0.862 88 N CB -0.268 38.224 38.487 0.009 0.000 0.986 88 N HN 0.309 nan 8.380 nan 0.000 0.429 89 L N -0.379 120.840 121.223 -0.008 0.000 2.515 89 L HA 0.247 4.587 4.340 -0.000 0.000 0.223 89 L C 2.296 179.148 176.870 -0.031 0.000 1.079 89 L CA -0.045 54.786 54.840 -0.014 0.000 0.857 89 L CB -0.027 42.025 42.059 -0.013 0.000 1.050 89 L HN 0.003 nan 8.230 nan 0.000 0.476 90 L N 0.079 121.283 121.223 -0.031 0.000 2.141 90 L HA -0.137 4.203 4.340 -0.000 0.000 0.209 90 L C 2.797 179.639 176.870 -0.046 0.000 1.094 90 L CA 1.734 56.547 54.840 -0.045 0.000 0.763 90 L CB -0.777 41.261 42.059 -0.035 0.000 0.908 90 L HN 0.424 nan 8.230 nan 0.000 0.437 91 T N -3.573 110.963 114.554 -0.029 0.000 2.821 91 T HA -0.188 4.162 4.350 -0.000 0.000 0.267 91 T C 1.818 176.503 174.700 -0.026 0.000 1.046 91 T CA 0.687 62.774 62.100 -0.023 0.000 1.139 91 T CB -0.222 68.638 68.868 -0.012 0.000 0.871 91 T HN 0.229 nan 8.240 nan 0.000 0.454 92 Q N 1.500 121.284 119.800 -0.026 0.000 2.226 92 Q HA 0.036 4.376 4.340 -0.000 0.000 0.204 92 Q C 2.459 178.436 176.000 -0.037 0.000 0.975 92 Q CA 1.272 57.063 55.803 -0.019 0.000 0.866 92 Q CB -0.560 28.172 28.738 -0.009 0.000 0.915 92 Q HN 0.897 nan 8.270 nan 0.000 0.440 93 I N -4.052 116.459 120.570 -0.099 0.000 3.793 93 I HA 0.345 4.515 4.170 -0.000 0.000 0.315 93 I C 0.784 176.802 176.117 -0.165 0.000 1.275 93 I CA 0.562 61.727 61.300 -0.226 0.000 1.214 93 I CB -0.153 37.573 38.000 -0.457 0.000 1.018 93 I HN 0.112 nan 8.210 nan 0.000 0.439 94 G N 1.676 110.430 108.800 -0.076 0.000 2.212 94 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.255 94 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.255 94 G C 0.088 174.962 174.900 -0.044 0.000 1.062 94 G CA 0.033 45.110 45.100 -0.039 0.000 0.815 94 G HN 0.572 nan 8.290 nan 0.000 0.497 95 C N 1.822 121.088 119.300 -0.056 0.000 2.514 95 C HA 0.847 5.307 4.460 -0.000 0.000 0.392 95 C C 1.143 176.119 174.990 -0.023 0.000 1.294 95 C CA 0.811 59.803 59.018 -0.044 0.000 1.957 95 C CB -0.340 27.369 27.740 -0.052 0.000 2.541 95 C HN 1.129 nan 8.230 nan 0.000 0.569 96 T N 5.222 119.768 114.554 -0.014 0.000 2.883 96 T HA 0.659 5.009 4.350 -0.000 0.000 0.296 96 T C -1.151 173.553 174.700 0.006 0.000 1.117 96 T CA -0.922 61.174 62.100 -0.007 0.000 1.006 96 T CB 1.133 69.993 68.868 -0.013 0.000 1.191 96 T HN 0.392 nan 8.240 nan 0.000 0.508 97 L N 1.836 123.070 121.223 0.018 0.000 2.329 97 L HA 0.670 5.010 4.340 -0.000 0.000 0.279 97 L C -0.274 176.619 176.870 0.039 0.000 1.014 97 L CA -0.464 54.410 54.840 0.057 0.000 0.814 97 L CB 1.188 43.311 42.059 0.107 0.000 1.257 97 L HN 0.973 nan 8.230 nan 0.000 0.424 98 N N 2.146 120.889 118.700 0.071 0.000 2.336 98 N HA 0.720 5.460 4.740 -0.000 0.000 0.290 98 N C -1.154 174.426 175.510 0.116 0.000 1.058 98 N CA -0.401 52.641 53.050 -0.013 0.000 0.865 98 N CB 2.078 40.545 38.487 -0.033 0.000 1.581 98 N HN 0.386 nan 8.380 nan 0.000 0.480 99 F N 0.000 119.944 119.950 -0.010 0.000 2.286 99 F HA 0.000 4.527 4.527 0.000 0.000 0.279 99 F CA 0.000 57.995 58.000 -0.009 0.000 1.383 99 F CB 0.000 38.988 39.000 -0.020 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574