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 2qhc_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMAGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLL 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 0.000 177.316 177.300 0.027 0.000 1.155 1 P CA 0.000 63.125 63.100 0.042 0.000 0.800 1 P CB 0.000 31.729 31.700 0.049 0.000 0.726 2 Q N 1.001 120.820 119.800 0.032 0.000 2.256 2 Q HA 0.605 4.945 4.340 0.000 0.000 0.254 2 Q C -0.814 175.211 176.000 0.041 0.000 0.916 2 Q CA -0.526 55.297 55.803 0.033 0.000 0.932 2 Q CB 0.807 29.568 28.738 0.039 0.000 1.207 2 Q HN 0.373 nan 8.270 nan 0.000 0.426 3 I N 3.751 124.344 120.570 0.039 0.000 2.410 3 I HA 0.217 4.387 4.170 0.000 0.000 0.286 3 I C 0.355 176.504 176.117 0.053 0.000 1.009 3 I CA -0.624 60.704 61.300 0.046 0.000 1.111 3 I CB 1.818 39.836 38.000 0.030 0.000 1.262 3 I HN 0.677 nan 8.210 nan 0.000 0.443 4 T N 3.631 118.240 114.554 0.092 0.000 2.816 4 T HA 0.482 4.832 4.350 0.000 0.000 0.282 4 T C 0.455 175.186 174.700 0.052 0.000 0.993 4 T CA -0.541 61.621 62.100 0.103 0.000 0.994 4 T CB 1.246 70.279 68.868 0.275 0.000 1.025 4 T HN 0.480 nan 8.240 nan 0.000 0.529 5 L N -0.059 121.099 121.223 -0.109 0.000 2.965 5 L HA 0.334 4.674 4.340 0.000 0.000 0.254 5 L C 0.955 177.700 176.870 -0.208 0.000 1.220 5 L CA -0.573 54.170 54.840 -0.162 0.000 1.023 5 L CB -0.202 41.729 42.059 -0.213 0.000 1.355 5 L HN 0.753 nan 8.230 nan 0.000 0.545 6 W N 0.055 121.353 121.300 -0.003 0.000 2.467 6 W HA -0.011 4.650 4.660 0.000 0.000 0.275 6 W C 1.322 177.838 176.519 -0.004 0.000 1.239 6 W CA 0.255 57.597 57.345 -0.004 0.000 1.266 6 W CB 0.133 29.592 29.460 -0.002 0.000 1.112 6 W HN 0.129 nan 8.180 nan 0.000 0.576 7 Q N 0.045 119.956 119.800 0.184 0.000 2.359 7 Q HA 0.339 4.679 4.340 0.000 0.000 0.275 7 Q C -0.122 175.907 176.000 0.048 0.000 1.082 7 Q CA -1.145 54.719 55.803 0.101 0.000 0.849 7 Q CB 1.235 30.030 28.738 0.094 0.000 1.377 7 Q HN -0.020 nan 8.270 nan 0.000 0.452 8 R N 2.133 122.651 120.500 0.030 0.000 2.504 8 R HA 0.026 4.366 4.340 0.000 0.000 0.291 8 R C -1.837 174.472 176.300 0.016 0.000 0.974 8 R CA -0.747 55.361 56.100 0.012 0.000 1.077 8 R CB -0.135 30.171 30.300 0.009 0.000 0.926 8 R HN 0.220 nan 8.270 nan 0.000 0.407 9 P HA 0.069 nan 4.420 nan 0.000 0.244 9 P C -0.759 176.547 177.300 0.009 0.000 1.769 9 P CA 0.178 63.284 63.100 0.010 0.000 1.102 9 P CB 0.103 31.803 31.700 0.000 0.000 1.937 10 L N 3.225 124.456 121.223 0.013 0.000 2.276 10 L HA 0.420 4.760 4.340 0.000 0.000 0.286 10 L C 0.799 177.677 176.870 0.014 0.000 1.061 10 L CA -0.873 53.974 54.840 0.011 0.000 0.807 10 L CB 1.476 43.541 42.059 0.010 0.000 1.177 10 L HN 0.106 nan 8.230 nan 0.000 0.429 11 V N -0.523 119.398 119.914 0.012 0.000 2.960 11 V HA 0.581 4.701 4.120 0.000 0.000 0.315 11 V C 0.087 176.189 176.094 0.014 0.000 1.087 11 V CA -0.682 61.628 62.300 0.016 0.000 0.982 11 V CB 1.726 33.560 31.823 0.019 0.000 1.039 11 V HN 0.630 nan 8.190 nan 0.000 0.437 12 T N 4.963 119.528 114.554 0.017 0.000 2.729 12 T HA 0.576 4.926 4.350 0.000 0.000 0.296 12 T C 0.102 174.810 174.700 0.014 0.000 0.928 12 T CA 0.097 62.205 62.100 0.013 0.000 1.045 12 T CB 0.014 68.889 68.868 0.012 0.000 0.902 12 T HN 0.835 nan 8.240 nan 0.000 0.500 13 I N 0.193 120.767 120.570 0.007 0.000 2.676 13 I HA 0.698 4.868 4.170 0.000 0.000 0.309 13 I C -0.244 175.873 176.117 -0.001 0.000 0.990 13 I CA -1.107 60.196 61.300 0.006 0.000 1.168 13 I CB 1.660 39.660 38.000 0.000 0.000 1.343 13 I HN 0.335 nan 8.210 nan 0.000 0.482 14 K N 5.803 126.203 120.400 -0.001 0.000 2.535 14 K HA 0.604 4.924 4.320 0.000 0.000 0.253 14 K C -1.868 174.724 176.600 -0.013 0.000 0.953 14 K CA -0.623 55.660 56.287 -0.008 0.000 0.863 14 K CB 1.928 34.426 32.500 -0.005 0.000 1.111 14 K HN 0.848 nan 8.250 nan 0.000 0.431 15 I N 2.509 123.065 120.570 -0.024 0.000 2.533 15 I HA 0.388 4.558 4.170 0.000 0.000 0.290 15 I C 0.388 176.477 176.117 -0.047 0.000 1.056 15 I CA 0.100 61.377 61.300 -0.037 0.000 1.057 15 I CB 1.727 39.698 38.000 -0.049 0.000 1.240 15 I HN 0.876 nan 8.210 nan 0.000 0.423 16 G N 4.775 113.546 108.800 -0.048 0.000 2.323 16 G HA2 -0.126 3.835 3.960 0.000 0.000 0.292 16 G HA3 -0.126 3.835 3.960 0.000 0.000 0.292 16 G C 1.000 175.880 174.900 -0.034 0.000 1.040 16 G CA 0.458 45.529 45.100 -0.050 0.000 0.942 16 G HN 2.070 nan 8.290 nan 0.000 0.506 17 G N -2.105 106.681 108.800 -0.023 0.000 2.168 17 G HA2 -0.219 3.741 3.960 0.000 0.000 0.263 17 G HA3 -0.219 3.741 3.960 0.000 0.000 0.263 17 G C 0.208 175.097 174.900 -0.018 0.000 0.977 17 G CA 1.350 46.440 45.100 -0.017 0.000 0.659 17 G HN 1.322 nan 8.290 nan 0.000 0.533 18 Q N -0.899 118.888 119.800 -0.023 0.000 2.387 18 Q HA 0.757 5.097 4.340 0.000 0.000 0.273 18 Q C -0.204 175.785 176.000 -0.019 0.000 1.089 18 Q CA -0.966 54.824 55.803 -0.022 0.000 0.824 18 Q CB 2.028 30.749 28.738 -0.028 0.000 1.367 18 Q HN 0.277 nan 8.270 nan 0.000 0.443 19 L N 1.569 122.783 121.223 -0.015 0.000 2.282 19 L HA 0.583 4.923 4.340 0.000 0.000 0.288 19 L C -0.299 176.563 176.870 -0.013 0.000 1.033 19 L CA -0.510 54.323 54.840 -0.012 0.000 0.807 19 L CB 0.767 42.822 42.059 -0.008 0.000 1.209 19 L HN 0.409 nan 8.230 nan 0.000 0.423 20 K N 2.321 122.714 120.400 -0.012 0.000 2.480 20 K HA 0.511 4.831 4.320 0.000 0.000 0.258 20 K C -1.139 175.457 176.600 -0.007 0.000 0.990 20 K CA -0.969 55.311 56.287 -0.013 0.000 0.857 20 K CB 2.714 35.202 32.500 -0.019 0.000 1.384 20 K HN 0.473 nan 8.250 nan 0.000 0.446 21 E N 0.854 121.050 120.200 -0.007 0.000 2.156 21 E HA 0.485 4.835 4.350 0.000 0.000 0.279 21 E C -1.127 175.470 176.600 -0.004 0.000 0.965 21 E CA -0.606 55.792 56.400 -0.003 0.000 0.789 21 E CB 1.888 31.588 29.700 -0.001 0.000 1.098 21 E HN 0.573 nan 8.360 nan 0.000 0.397 22 A N 3.028 125.847 122.820 -0.002 0.000 2.454 22 A HA 0.519 4.839 4.320 0.000 0.000 0.302 22 A C -1.291 176.292 177.584 -0.001 0.000 1.079 22 A CA -0.737 51.298 52.037 -0.004 0.000 0.731 22 A CB 1.176 20.173 19.000 -0.005 0.000 1.299 22 A HN 0.500 nan 8.150 nan 0.000 0.413 23 L N 1.513 122.734 121.223 -0.003 0.000 2.305 23 L HA 0.476 4.816 4.340 0.000 0.000 0.281 23 L C -0.584 176.283 176.870 -0.004 0.000 1.085 23 L CA -0.133 54.705 54.840 -0.003 0.000 0.813 23 L CB 0.638 42.693 42.059 -0.006 0.000 1.157 23 L HN 0.590 nan 8.230 nan 0.000 0.436 24 L N 5.057 126.277 121.223 -0.004 0.000 2.325 24 L HA 0.251 4.591 4.340 0.000 0.000 0.284 24 L C -0.417 176.447 176.870 -0.009 0.000 1.089 24 L CA -0.017 54.819 54.840 -0.007 0.000 0.836 24 L CB 0.296 42.350 42.059 -0.008 0.000 1.184 24 L HN 0.571 nan 8.230 nan 0.000 0.444 25 D N 1.895 122.290 120.400 -0.008 0.000 2.461 25 D HA 0.115 4.755 4.640 0.000 0.000 0.240 25 D C 1.189 177.484 176.300 -0.008 0.000 1.094 25 D CA -0.361 53.633 54.000 -0.009 0.000 0.868 25 D CB 1.454 42.249 40.800 -0.007 0.000 1.062 25 D HN 0.570 nan 8.370 nan 0.000 0.530 26 T N -0.232 114.317 114.554 -0.010 0.000 2.995 26 T HA 0.010 4.360 4.350 0.000 0.000 0.269 26 T C 1.688 176.385 174.700 -0.005 0.000 1.091 26 T CA 0.673 62.770 62.100 -0.006 0.000 1.128 26 T CB 0.072 68.937 68.868 -0.005 0.000 0.891 26 T HN 0.303 nan 8.240 nan 0.000 0.492 27 G N 0.625 109.420 108.800 -0.009 0.000 2.985 27 G HA2 0.517 4.477 3.960 0.000 0.000 0.209 27 G HA3 0.517 4.477 3.960 0.000 0.000 0.209 27 G C 0.366 175.264 174.900 -0.003 0.000 1.165 27 G CA 0.018 45.113 45.100 -0.008 0.000 0.776 27 G HN 0.815 nan 8.290 nan 0.000 0.541 28 A N 0.234 123.054 122.820 -0.001 0.000 2.303 28 A HA 0.562 4.882 4.320 0.000 0.000 0.320 28 A C 0.550 178.137 177.584 0.006 0.000 1.192 28 A CA -0.508 51.531 52.037 0.003 0.000 0.821 28 A CB 1.069 20.071 19.000 0.003 0.000 1.188 28 A HN 0.021 nan 8.150 nan 0.000 0.492 29 D N 0.783 121.189 120.400 0.009 0.000 2.123 29 D HA -0.026 4.614 4.640 0.000 0.000 0.200 29 D C -0.035 176.273 176.300 0.013 0.000 0.976 29 D CA 1.530 55.536 54.000 0.011 0.000 0.831 29 D CB 0.269 41.077 40.800 0.013 0.000 0.974 29 D HN 0.611 nan 8.370 nan 0.000 0.469 30 D N -0.523 119.887 120.400 0.016 0.000 2.374 30 D HA 0.242 4.882 4.640 0.000 0.000 0.239 30 D C -0.402 175.908 176.300 0.017 0.000 0.991 30 D CA -0.290 53.722 54.000 0.020 0.000 0.960 30 D CB 1.738 42.554 40.800 0.026 0.000 1.284 30 D HN -0.255 nan 8.370 nan 0.000 0.512 31 T N 0.746 115.311 114.554 0.019 0.000 2.743 31 T HA 0.397 4.747 4.350 0.000 0.000 0.293 31 T C -0.050 174.659 174.700 0.015 0.000 0.945 31 T CA -0.400 61.708 62.100 0.014 0.000 1.030 31 T CB 0.633 69.509 68.868 0.013 0.000 0.912 31 T HN 0.020 nan 8.240 nan 0.000 0.483 32 V N 5.621 125.539 119.914 0.008 0.000 2.540 32 V HA 0.548 4.668 4.120 0.000 0.000 0.302 32 V C -0.326 175.764 176.094 -0.007 0.000 1.035 32 V CA -0.895 61.408 62.300 0.006 0.000 0.873 32 V CB 1.722 33.549 31.823 0.007 0.000 0.992 32 V HN 0.719 nan 8.190 nan 0.000 0.428 33 L N 2.857 124.071 121.223 -0.015 0.000 2.354 33 L HA 0.580 4.920 4.340 0.000 0.000 0.269 33 L C 0.354 177.203 176.870 -0.034 0.000 1.005 33 L CA -0.749 54.074 54.840 -0.029 0.000 0.819 33 L CB 2.365 44.398 42.059 -0.044 0.000 1.311 33 L HN 0.626 nan 8.230 nan 0.000 0.423 34 E N 0.816 120.996 120.200 -0.034 0.000 2.438 34 E HA -0.067 4.283 4.350 0.000 0.000 0.261 34 E C -0.353 176.219 176.600 -0.047 0.000 1.103 34 E CA -0.102 56.277 56.400 -0.036 0.000 0.959 34 E CB 0.507 30.189 29.700 -0.031 0.000 0.958 34 E HN 0.345 nan 8.360 nan 0.000 0.447 35 E N 2.175 122.347 120.200 -0.047 0.000 2.694 35 E HA -0.048 4.302 4.350 0.000 0.000 0.250 35 E C -0.689 175.877 176.600 -0.056 0.000 0.963 35 E CA 0.863 57.230 56.400 -0.055 0.000 0.949 35 E CB -0.043 29.629 29.700 -0.047 0.000 0.911 35 E HN 0.406 nan 8.360 nan 0.000 0.500 36 M N 1.477 121.033 119.600 -0.073 0.000 2.644 36 M HA 0.386 4.866 4.480 0.000 0.000 0.273 36 M C -0.830 175.415 176.300 -0.090 0.000 1.253 36 M CA -0.869 54.385 55.300 -0.076 0.000 0.852 36 M CB 1.829 34.378 32.600 -0.085 0.000 1.708 36 M HN 0.123 nan 8.290 nan 0.000 0.471 37 S N 1.907 117.563 115.700 -0.073 0.000 2.423 37 S HA 0.546 5.016 4.470 0.000 0.000 0.302 37 S C -0.883 173.656 174.600 -0.101 0.000 1.143 37 S CA -0.497 57.665 58.200 -0.063 0.000 1.080 37 S CB -0.654 62.526 63.200 -0.034 0.000 1.081 37 S HN 0.551 nan 8.310 nan 0.000 0.522 38 L N 6.646 127.779 121.223 -0.150 0.000 2.346 38 L HA 0.611 4.951 4.340 0.000 0.000 0.274 38 L C -1.977 174.857 176.870 -0.061 0.000 1.007 38 L CA -2.020 52.681 54.840 -0.233 0.000 0.818 38 L CB 2.148 43.810 42.059 -0.660 0.000 1.284 38 L HN 0.484 nan 8.230 nan 0.000 0.424 39 P HA 0.687 nan 4.420 nan 0.000 0.290 39 P C -0.448 176.978 177.300 0.210 0.000 1.275 39 P CA -0.161 63.002 63.100 0.105 0.000 0.841 39 P CB 1.890 33.625 31.700 0.059 0.000 1.042 40 G N -0.803 108.160 108.800 0.271 0.000 2.347 40 G HA2 0.448 4.409 3.960 0.000 0.000 0.477 40 G HA3 0.448 4.409 3.960 0.000 0.000 0.477 40 G C -0.948 174.123 174.900 0.284 0.000 1.349 40 G CA -0.488 44.780 45.100 0.281 0.000 1.000 40 G HN 0.601 nan 8.290 nan 0.000 0.605 41 R N -0.420 120.168 120.500 0.147 0.000 2.441 41 R HA 0.749 5.089 4.340 0.000 0.000 0.284 41 R C 0.491 176.777 176.300 -0.024 0.000 1.070 41 R CA 0.488 56.598 56.100 0.016 0.000 1.047 41 R CB 0.369 30.640 30.300 -0.048 0.000 1.016 41 R HN 1.639 nan 8.270 nan 0.000 0.477 42 W N -1.346 119.780 121.300 -0.290 0.000 2.958 42 W HA 0.828 5.488 4.660 -0.000 0.000 0.339 42 W C -0.470 175.910 176.519 -0.233 0.000 1.174 42 W CA -0.600 56.480 57.345 -0.441 0.000 1.064 42 W CB 0.714 29.703 29.460 -0.784 0.000 1.471 42 W HN 0.831 nan 8.180 nan 0.000 0.599 43 K N 1.800 122.290 120.400 0.150 0.000 2.507 43 K HA 0.531 4.852 4.320 0.000 0.000 0.251 43 K C -2.966 173.785 176.600 0.253 0.000 0.943 43 K CA -1.601 54.738 56.287 0.086 0.000 0.794 43 K CB 0.988 33.501 32.500 0.022 0.000 1.188 43 K HN 0.322 nan 8.250 nan 0.000 0.428 44 P HA 0.320 nan 4.420 nan 0.000 0.271 44 P C -0.873 176.507 177.300 0.133 0.000 1.216 44 P CA -0.095 63.168 63.100 0.271 0.000 0.776 44 P CB 0.952 32.803 31.700 0.252 0.000 0.881 45 K N 2.070 122.536 120.400 0.109 0.000 2.571 45 K HA 0.592 4.912 4.320 0.000 0.000 0.289 45 K C -1.572 175.072 176.600 0.073 0.000 1.028 45 K CA -1.007 55.323 56.287 0.072 0.000 0.895 45 K CB 2.047 34.586 32.500 0.065 0.000 1.534 45 K HN 0.404 nan 8.250 nan 0.000 0.421 46 M N 1.789 121.425 119.600 0.061 0.000 2.090 46 M HA 0.432 4.912 4.480 0.000 0.000 0.277 46 M C -1.638 174.712 176.300 0.084 0.000 0.935 46 M CA -0.130 55.220 55.300 0.083 0.000 0.966 46 M CB 1.568 34.183 32.600 0.025 0.000 1.635 46 M HN 0.545 nan 8.290 nan 0.000 0.446 47 A N 3.188 126.071 122.820 0.104 0.000 2.290 47 A HA 0.855 5.176 4.320 0.000 0.000 0.310 47 A C 0.142 177.795 177.584 0.115 0.000 1.202 47 A CA -0.368 51.720 52.037 0.085 0.000 0.837 47 A CB 0.511 19.546 19.000 0.059 0.000 1.139 47 A HN 0.940 nan 8.150 nan 0.000 0.509 48 G N 1.286 110.144 108.800 0.096 0.000 2.502 48 G HA2 0.548 4.508 3.960 0.000 0.000 0.311 48 G HA3 0.548 4.508 3.960 0.000 0.000 0.311 48 G C 0.117 175.055 174.900 0.065 0.000 1.270 48 G CA 0.211 45.377 45.100 0.110 0.000 0.948 48 G HN 1.089 nan 8.290 nan 0.000 0.487 49 G N 1.016 109.846 108.800 0.051 0.000 2.940 49 G HA2 0.519 4.480 3.960 0.000 0.000 0.164 49 G HA3 0.519 4.480 3.960 0.000 0.000 0.164 49 G C -0.026 174.889 174.900 0.025 0.000 1.326 49 G CA -1.047 44.071 45.100 0.029 0.000 1.020 49 G HN 0.645 nan 8.290 nan 0.000 0.586 50 I N 1.309 121.886 120.570 0.011 0.000 2.618 50 I HA 0.262 4.432 4.170 0.000 0.000 0.284 50 I C 1.521 177.639 176.117 0.002 0.000 1.146 50 I CA 1.754 63.058 61.300 0.006 0.000 1.425 50 I CB 0.832 38.831 38.000 -0.002 0.000 1.383 50 I HN 0.920 nan 8.210 nan 0.000 0.562 51 G N 3.854 112.656 108.800 0.005 0.000 2.179 51 G HA2 -0.094 3.866 3.960 0.000 0.000 0.260 51 G HA3 -0.094 3.866 3.960 0.000 0.000 0.260 51 G C 0.466 175.360 174.900 -0.009 0.000 0.977 51 G CA 0.017 45.114 45.100 -0.006 0.000 0.641 51 G HN 1.468 nan 8.290 nan 0.000 0.533 52 G N -1.149 107.662 108.800 0.019 0.000 2.250 52 G HA2 0.549 4.509 3.960 0.000 0.000 0.252 52 G HA3 0.549 4.509 3.960 0.000 0.000 0.252 52 G C -0.427 174.527 174.900 0.090 0.000 1.325 52 G CA -0.031 45.100 45.100 0.052 0.000 1.091 52 G HN 1.838 nan 8.290 nan 0.000 0.476 53 F N 0.109 120.060 119.950 0.001 0.000 2.532 53 F HA 0.872 5.399 4.527 0.000 0.000 0.321 53 F C -0.108 175.693 175.800 0.001 0.000 1.089 53 F CA -1.512 56.489 58.000 0.002 0.000 0.926 53 F CB 1.536 40.539 39.000 0.004 0.000 1.168 53 F HN 0.749 nan 8.300 nan 0.000 0.459 54 I N 0.152 120.791 120.570 0.114 0.000 2.569 54 I HA 0.839 5.009 4.170 0.000 0.000 0.296 54 I C -0.407 175.801 176.117 0.152 0.000 1.028 54 I CA -1.261 60.058 61.300 0.032 0.000 1.082 54 I CB 1.502 39.492 38.000 -0.016 0.000 1.264 54 I HN 0.920 nan 8.210 nan 0.000 0.429 55 K N 5.364 125.839 120.400 0.125 0.000 2.276 55 K HA 0.698 5.018 4.320 0.000 0.000 0.285 55 K C -0.451 176.178 176.600 0.047 0.000 1.062 55 K CA -0.101 56.260 56.287 0.124 0.000 0.918 55 K CB 0.739 33.318 32.500 0.132 0.000 1.055 55 K HN 0.943 nan 8.250 nan 0.000 0.477 56 V N -1.124 118.814 119.914 0.042 0.000 3.074 56 V HA 0.724 4.844 4.120 0.000 0.000 0.314 56 V C -0.419 175.651 176.094 -0.040 0.000 1.117 56 V CA -1.461 60.835 62.300 -0.006 0.000 1.014 56 V CB 1.988 33.823 31.823 0.020 0.000 1.057 56 V HN 0.808 nan 8.190 nan 0.000 0.438 57 R N 1.988 122.406 120.500 -0.137 0.000 2.255 57 R HA 0.451 4.791 4.340 0.000 0.000 0.326 57 R C -0.592 175.681 176.300 -0.045 0.000 0.986 57 R CA -0.400 55.543 56.100 -0.261 0.000 0.847 57 R CB 1.675 31.485 30.300 -0.816 0.000 1.111 57 R HN 0.902 nan 8.270 nan 0.000 0.452 58 Q N 3.646 123.460 119.800 0.023 0.000 2.296 58 Q HA 0.202 4.542 4.340 0.000 0.000 0.257 58 Q C -1.397 174.608 176.000 0.008 0.000 0.942 58 Q CA -0.390 55.458 55.803 0.074 0.000 0.939 58 Q CB 0.720 29.506 28.738 0.080 0.000 1.198 58 Q HN 0.536 nan 8.270 nan 0.000 0.429 59 Y N 2.371 122.721 120.300 0.084 0.000 2.352 59 Y HA 0.314 4.864 4.550 0.000 0.000 0.339 59 Y C -0.596 175.341 175.900 0.062 0.000 0.992 59 Y CA -1.122 57.032 58.100 0.090 0.000 1.100 59 Y CB 1.611 40.111 38.460 0.067 0.000 1.192 59 Y HN 0.613 nan 8.280 nan 0.000 0.458 60 D N 2.064 122.576 120.400 0.187 0.000 2.175 60 D HA 0.284 4.924 4.640 0.000 0.000 0.248 60 D C -0.595 175.769 176.300 0.108 0.000 1.047 60 D CA -0.393 53.678 54.000 0.118 0.000 0.883 60 D CB 1.241 42.087 40.800 0.078 0.000 1.180 60 D HN 0.524 nan 8.370 nan 0.000 0.438 61 Q N 0.139 119.987 119.800 0.079 0.000 2.487 61 Q HA -0.145 4.195 4.340 0.000 0.000 0.279 61 Q C -0.577 175.460 176.000 0.060 0.000 1.228 61 Q CA 0.266 56.105 55.803 0.061 0.000 0.873 61 Q CB -0.936 27.834 28.738 0.053 0.000 1.260 61 Q HN 0.452 nan 8.270 nan 0.000 0.471 62 I N 1.131 121.737 120.570 0.060 0.000 2.496 62 I HA 0.122 4.292 4.170 0.000 0.000 0.285 62 I C 0.597 176.725 176.117 0.018 0.000 1.080 62 I CA -0.531 60.788 61.300 0.031 0.000 1.404 62 I CB 0.410 38.412 38.000 0.004 0.000 1.403 62 I HN 0.210 nan 8.210 nan 0.000 0.539 63 L N 8.559 129.789 121.223 0.011 0.000 2.313 63 L HA 0.396 4.736 4.340 0.000 0.000 0.282 63 L C -0.371 176.500 176.870 0.002 0.000 1.092 63 L CA 0.577 55.423 54.840 0.010 0.000 0.831 63 L CB -0.012 42.053 42.059 0.010 0.000 1.159 63 L HN 0.351 nan 8.230 nan 0.000 0.442 64 I N 4.739 125.313 120.570 0.008 0.000 2.509 64 I HA 0.347 4.518 4.170 0.000 0.000 0.293 64 I C -0.369 175.759 176.117 0.018 0.000 1.020 64 I CA -0.680 60.623 61.300 0.006 0.000 1.088 64 I CB 1.883 39.886 38.000 0.004 0.000 1.267 64 I HN 0.554 nan 8.210 nan 0.000 0.430 65 E N 6.678 126.887 120.200 0.016 0.000 2.081 65 E HA 0.443 4.793 4.350 0.000 0.000 0.281 65 E C -0.937 175.686 176.600 0.038 0.000 0.986 65 E CA -0.424 55.993 56.400 0.028 0.000 0.796 65 E CB 1.677 31.386 29.700 0.015 0.000 1.085 65 E HN 0.406 nan 8.360 nan 0.000 0.398 66 I N 2.250 122.859 120.570 0.065 0.000 2.330 66 I HA 0.092 4.262 4.170 0.000 0.000 0.289 66 I C 0.457 176.644 176.117 0.117 0.000 1.001 66 I CA -0.626 60.713 61.300 0.065 0.000 1.193 66 I CB 1.319 39.345 38.000 0.043 0.000 1.345 66 I HN 0.679 nan 8.210 nan 0.000 0.461 67 C N 6.131 125.485 119.300 0.090 0.000 3.886 67 C HA -0.195 4.265 4.460 0.000 0.000 0.295 67 C C 1.664 176.745 174.990 0.152 0.000 1.411 67 C CA 0.859 59.945 59.018 0.113 0.000 2.059 67 C CB -2.318 25.494 27.740 0.119 0.000 1.329 67 C HN 1.322 nan 8.230 nan 0.000 0.670 68 G N -0.283 108.555 108.800 0.063 0.000 2.225 68 G HA2 -0.247 3.713 3.960 0.000 0.000 0.254 68 G HA3 -0.247 3.713 3.960 0.000 0.000 0.254 68 G C -0.260 174.564 174.900 -0.127 0.000 0.988 68 G CA 0.724 45.796 45.100 -0.047 0.000 0.625 68 G HN 1.011 nan 8.290 nan 0.000 0.527 69 H N 0.783 119.854 119.070 0.003 0.000 2.489 69 H HA 0.642 5.198 4.556 0.000 0.000 0.322 69 H C 0.363 175.692 175.328 0.003 0.000 1.091 69 H CA -0.214 55.836 56.048 0.003 0.000 1.291 69 H CB 1.148 30.913 29.762 0.004 0.000 1.436 69 H HN 0.214 nan 8.280 nan 0.000 0.480 70 K N 1.691 122.150 120.400 0.098 0.000 2.174 70 K HA 0.713 5.033 4.320 0.000 0.000 0.275 70 K C -0.688 175.949 176.600 0.061 0.000 1.015 70 K CA -0.525 55.797 56.287 0.059 0.000 0.933 70 K CB 1.185 33.703 32.500 0.030 0.000 1.025 70 K HN 0.715 nan 8.250 nan 0.000 0.463 71 A N 3.165 126.011 122.820 0.043 0.000 2.572 71 A HA 0.674 4.994 4.320 0.000 0.000 0.295 71 A C -1.319 176.280 177.584 0.026 0.000 1.072 71 A CA -0.720 51.338 52.037 0.034 0.000 0.691 71 A CB 1.036 20.055 19.000 0.031 0.000 1.291 71 A HN 0.657 nan 8.150 nan 0.000 0.404 72 I N 1.189 121.774 120.570 0.025 0.000 2.499 72 I HA 0.675 4.845 4.170 0.000 0.000 0.288 72 I C 0.426 176.560 176.117 0.028 0.000 1.048 72 I CA -0.086 61.230 61.300 0.026 0.000 1.062 72 I CB 2.245 40.260 38.000 0.026 0.000 1.238 72 I HN 1.032 nan 8.210 nan 0.000 0.426 73 G N 3.087 111.907 108.800 0.033 0.000 2.430 73 G HA2 0.244 4.204 3.960 0.000 0.000 0.300 73 G HA3 0.244 4.204 3.960 0.000 0.000 0.300 73 G C -1.184 173.747 174.900 0.051 0.000 1.330 73 G CA -0.561 44.562 45.100 0.038 0.000 0.813 73 G HN 0.311 nan 8.290 nan 0.000 0.487 74 T N 0.559 115.146 114.554 0.055 0.000 2.829 74 T HA 0.415 4.765 4.350 0.000 0.000 0.293 74 T C 0.007 174.749 174.700 0.069 0.000 0.970 74 T CA 0.241 62.384 62.100 0.073 0.000 1.168 74 T CB 0.819 69.725 68.868 0.062 0.000 0.911 74 T HN 0.574 nan 8.240 nan 0.000 0.535 75 V N 5.749 125.721 119.914 0.096 0.000 2.487 75 V HA 0.390 4.510 4.120 0.000 0.000 0.298 75 V C -0.020 176.149 176.094 0.125 0.000 1.028 75 V CA -0.890 61.454 62.300 0.072 0.000 0.860 75 V CB 1.583 33.418 31.823 0.020 0.000 0.991 75 V HN 0.726 nan 8.190 nan 0.000 0.427 76 L N 5.388 126.661 121.223 0.084 0.000 2.289 76 L HA 0.620 4.960 4.340 0.000 0.000 0.285 76 L C -0.533 176.370 176.870 0.054 0.000 1.049 76 L CA -0.703 54.191 54.840 0.090 0.000 0.804 76 L CB 1.622 43.715 42.059 0.057 0.000 1.195 76 L HN 0.339 nan 8.230 nan 0.000 0.428 77 V N 2.294 122.248 119.914 0.066 0.000 2.417 77 V HA 0.896 5.016 4.120 0.000 0.000 0.291 77 V C 0.437 176.511 176.094 -0.034 0.000 1.024 77 V CA -0.291 62.008 62.300 -0.002 0.000 0.861 77 V CB 1.197 33.009 31.823 -0.018 0.000 0.985 77 V HN 0.983 nan 8.190 nan 0.000 0.436 78 G N 4.666 113.444 108.800 -0.037 0.000 0.000 78 G HA2 0.563 4.523 3.960 0.000 0.000 0.000 78 G HA3 0.563 4.523 3.960 0.000 0.000 0.000 78 G C -3.057 171.821 174.900 -0.037 0.000 0.000 78 G CA -0.742 44.334 45.100 -0.040 0.000 0.000 78 G HN 0.392 nan 8.290 nan 0.000 0.000 79 P HA 0.146 nan 4.420 nan 0.000 0.237 79 P C 0.444 177.723 177.300 -0.034 0.000 1.723 79 P CA 0.182 63.260 63.100 -0.037 0.000 0.882 79 P CB -0.298 31.377 31.700 -0.041 0.000 1.810 80 T N 2.127 116.664 114.554 -0.028 0.000 2.919 80 T HA 0.169 4.519 4.350 0.000 0.000 0.302 80 T C -1.010 173.676 174.700 -0.024 0.000 1.031 80 T CA -1.422 60.664 62.100 -0.023 0.000 1.127 80 T CB 0.465 69.323 68.868 -0.017 0.000 0.952 80 T HN 0.087 nan 8.240 nan 0.000 0.540 81 P HA 0.131 nan 4.420 nan 0.000 0.229 81 P C -0.284 177.006 177.300 -0.017 0.000 1.160 81 P CA 0.355 63.443 63.100 -0.021 0.000 0.777 81 P CB 0.203 31.890 31.700 -0.021 0.000 0.814 82 V N 0.392 120.296 119.914 -0.016 0.000 2.841 82 V HA 0.271 4.391 4.120 0.000 0.000 0.310 82 V C -0.204 175.882 176.094 -0.014 0.000 1.090 82 V CA -1.106 61.186 62.300 -0.013 0.000 0.930 82 V CB 1.986 33.802 31.823 -0.011 0.000 1.014 82 V HN -0.109 nan 8.190 nan 0.000 0.425 83 N N 3.265 121.956 118.700 -0.014 0.000 2.468 83 N HA 0.413 5.153 4.740 0.000 0.000 0.265 83 N C -0.799 174.705 175.510 -0.010 0.000 1.199 83 N CA 0.259 53.301 53.050 -0.014 0.000 0.928 83 N CB 1.147 39.625 38.487 -0.015 0.000 1.059 83 N HN 0.569 nan 8.380 nan 0.000 0.467 84 I N 3.461 124.026 120.570 -0.008 0.000 2.418 84 I HA 0.270 4.440 4.170 0.000 0.000 0.287 84 I C -0.276 175.839 176.117 -0.003 0.000 1.008 84 I CA -0.731 60.566 61.300 -0.005 0.000 1.104 84 I CB 1.585 39.582 38.000 -0.004 0.000 1.264 84 I HN 0.163 nan 8.210 nan 0.000 0.438 85 I N 5.649 126.217 120.570 -0.003 0.000 2.312 85 I HA 0.358 4.528 4.170 0.000 0.000 0.291 85 I C 0.888 177.005 176.117 -0.001 0.000 1.031 85 I CA 0.092 61.391 61.300 -0.001 0.000 1.293 85 I CB 0.638 38.637 38.000 -0.002 0.000 1.403 85 I HN 0.588 nan 8.210 nan 0.000 0.484 86 G N 5.770 114.571 108.800 0.003 0.000 2.557 86 G HA2 0.391 4.351 3.960 0.000 0.000 0.302 86 G HA3 0.391 4.351 3.960 0.000 0.000 0.302 86 G C 0.821 175.723 174.900 0.003 0.000 1.311 86 G CA -0.548 44.554 45.100 0.004 0.000 1.030 86 G HN 0.572 nan 8.290 nan 0.000 0.509 87 R N 0.106 120.609 120.500 0.004 0.000 2.193 87 R HA -0.109 4.231 4.340 0.000 0.000 0.229 87 R C 2.285 178.588 176.300 0.005 0.000 1.110 87 R CA 1.261 57.363 56.100 0.003 0.000 0.988 87 R CB -0.079 30.224 30.300 0.004 0.000 0.871 87 R HN 0.682 nan 8.270 nan 0.000 0.458 88 N N 1.079 119.784 118.700 0.009 0.000 2.309 88 N HA -0.169 4.571 4.740 0.000 0.000 0.182 88 N C 1.495 177.012 175.510 0.012 0.000 1.018 88 N CA 1.301 54.359 53.050 0.012 0.000 0.876 88 N CB -0.139 38.358 38.487 0.018 0.000 0.972 88 N HN 0.290 nan 8.380 nan 0.000 0.434 89 L N -0.169 121.059 121.223 0.009 0.000 2.357 89 L HA 0.221 4.561 4.340 0.000 0.000 0.211 89 L C 2.426 179.295 176.870 -0.001 0.000 1.075 89 L CA 0.019 54.864 54.840 0.008 0.000 0.830 89 L CB -0.131 41.933 42.059 0.009 0.000 0.996 89 L HN -0.007 nan 8.230 nan 0.000 0.467 90 L N 0.259 121.479 121.223 -0.006 0.000 2.131 90 L HA -0.178 4.162 4.340 0.000 0.000 0.210 90 L C 2.773 179.631 176.870 -0.020 0.000 1.092 90 L CA 1.894 56.724 54.840 -0.016 0.000 0.759 90 L CB -0.731 41.320 42.059 -0.014 0.000 0.903 90 L HN 0.462 nan 8.230 nan 0.000 0.435 91 T N -3.975 110.573 114.554 -0.010 0.000 2.915 91 T HA -0.210 4.140 4.350 0.000 0.000 0.269 91 T C 1.726 176.421 174.700 -0.009 0.000 1.071 91 T CA 0.847 62.942 62.100 -0.008 0.000 1.132 91 T CB -0.153 68.714 68.868 -0.001 0.000 0.878 91 T HN 0.366 nan 8.240 nan 0.000 0.479 92 Q N 0.683 120.480 119.800 -0.004 0.000 2.245 92 Q HA 0.178 4.518 4.340 0.000 0.000 0.201 92 Q C 2.182 178.182 176.000 0.001 0.000 0.955 92 Q CA 1.016 56.822 55.803 0.004 0.000 0.870 92 Q CB -0.228 28.518 28.738 0.013 0.000 0.945 92 Q HN 0.853 nan 8.270 nan 0.000 0.461 93 I N -4.110 116.443 120.570 -0.028 0.000 3.875 93 I HA 0.376 4.546 4.170 0.000 0.000 0.329 93 I C 0.703 176.740 176.117 -0.132 0.000 1.295 93 I CA 0.338 61.589 61.300 -0.083 0.000 1.129 93 I CB 0.013 37.928 38.000 -0.141 0.000 1.008 93 I HN 0.078 nan 8.210 nan 0.000 0.413 94 G N 1.672 110.432 108.800 -0.067 0.000 2.272 94 G HA2 -0.300 3.660 3.960 0.000 0.000 0.280 94 G HA3 -0.300 3.660 3.960 0.000 0.000 0.280 94 G C 0.078 174.936 174.900 -0.070 0.000 1.067 94 G CA 0.116 45.183 45.100 -0.055 0.000 0.902 94 G HN 0.588 nan 8.290 nan 0.000 0.500 95 C N 1.906 121.167 119.300 -0.066 0.000 2.415 95 C HA 0.823 5.283 4.460 0.000 0.000 0.369 95 C C 1.160 176.133 174.990 -0.029 0.000 1.279 95 C CA 0.552 59.536 59.018 -0.056 0.000 1.886 95 C CB -0.481 27.226 27.740 -0.055 0.000 2.468 95 C HN 1.035 nan 8.230 nan 0.000 0.553 96 T N 4.595 119.136 114.554 -0.021 0.000 2.924 96 T HA 0.666 5.016 4.350 0.000 0.000 0.291 96 T C -0.733 173.974 174.700 0.011 0.000 1.045 96 T CA -0.770 61.326 62.100 -0.006 0.000 1.015 96 T CB 1.080 69.940 68.868 -0.012 0.000 1.103 96 T HN 0.579 nan 8.240 nan 0.000 0.496 97 L N 1.804 123.046 121.223 0.031 0.000 2.334 97 L HA 0.617 4.957 4.340 0.000 0.000 0.275 97 L C -0.534 176.380 176.870 0.074 0.000 1.036 97 L CA -0.898 53.987 54.840 0.076 0.000 0.807 97 L CB 1.310 43.444 42.059 0.124 0.000 1.231 97 L HN 0.786 nan 8.230 nan 0.000 0.438 98 N N 2.693 121.465 118.700 0.119 0.000 2.478 98 N HA 0.660 5.400 4.740 0.000 0.000 0.291 98 N C -1.274 174.336 175.510 0.166 0.000 1.090 98 N CA -0.546 52.529 53.050 0.042 0.000 0.911 98 N CB 1.795 40.289 38.487 0.012 0.000 1.546 98 N HN 0.421 nan 8.380 nan 0.000 0.500 99 F N 0.000 119.942 119.950 -0.013 0.000 2.286 99 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 99 F CA 0.000 57.993 58.000 -0.012 0.000 1.383 99 F CB 0.000 38.986 39.000 -0.023 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574