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 1axq_1_A DATA FIRST_RESID 1 DATA SEQUENCE AFVVTDNCIK CKYTDCVEVC PVDCFYEGPN FLVIHPDECI DCALCEPECP DATA SEQUENCE AQAIFSEDEV PEDMQEFIQL NAELAEVWPN ITEKKDPLPD AEDWDGVKGK DATA SEQUENCE LQHLER 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.641 177.584 0.095 0.000 1.274 1 A CA 0.000 52.117 52.037 0.133 0.000 0.836 1 A CB 0.000 19.045 19.000 0.075 0.000 0.831 2 F N 0.582 120.544 119.950 0.019 0.000 2.378 2 F HA 0.661 5.182 4.527 -0.010 0.000 0.325 2 F C 0.453 176.281 175.800 0.048 0.000 1.097 2 F CA -0.264 57.761 58.000 0.042 0.000 1.079 2 F CB 2.030 41.045 39.000 0.025 0.000 1.240 2 F HN 0.369 nan 8.300 nan 0.000 0.519 3 V N 2.921 122.946 119.914 0.185 0.000 2.638 3 V HA 0.395 4.510 4.120 -0.009 0.000 0.306 3 V C -0.835 175.407 176.094 0.246 0.000 1.052 3 V CA -0.981 61.430 62.300 0.185 0.000 0.885 3 V CB 1.912 33.828 31.823 0.155 0.000 0.999 3 V HN 0.437 nan 8.190 nan 0.000 0.424 4 V N 4.350 124.397 119.914 0.222 0.000 2.432 4 V HA 0.512 4.627 4.120 -0.009 0.000 0.275 4 V C 0.763 177.012 176.094 0.258 0.000 1.043 4 V CA 0.002 62.434 62.300 0.221 0.000 0.925 4 V CB 1.335 33.201 31.823 0.072 0.000 0.985 4 V HN 1.096 nan 8.190 nan 0.000 0.466 5 T N -0.092 114.523 114.554 0.103 0.000 2.855 5 T HA 0.278 4.622 4.350 -0.009 0.000 0.275 5 T C 0.973 175.332 174.700 -0.569 0.000 1.022 5 T CA 0.103 61.882 62.100 -0.536 0.000 0.977 5 T CB 0.797 69.454 68.868 -0.351 0.000 1.559 5 T HN 0.526 nan 8.240 nan 0.000 0.600 6 D N 0.247 120.079 120.400 -0.947 0.000 2.149 6 D HA -0.203 4.432 4.640 -0.009 0.000 0.194 6 D C 1.866 178.155 176.300 -0.019 0.000 1.001 6 D CA 1.507 55.297 54.000 -0.351 0.000 0.849 6 D CB -0.227 40.504 40.800 -0.114 0.000 0.939 6 D HN 0.532 nan 8.370 nan 0.000 0.449 7 N N -0.771 117.959 118.700 0.050 0.000 2.459 7 N HA -0.099 4.636 4.740 -0.009 0.000 0.181 7 N C 1.537 177.158 175.510 0.184 0.000 1.046 7 N CA 0.542 53.671 53.050 0.133 0.000 0.904 7 N CB -0.432 38.144 38.487 0.149 0.000 0.964 7 N HN 0.374 nan 8.380 nan 0.000 0.444 8 C N 0.224 119.671 119.300 0.245 0.000 2.425 8 C HA 0.126 4.581 4.460 -0.009 0.000 0.277 8 C C 1.054 176.223 174.990 0.298 0.000 1.280 8 C CA -0.384 58.818 59.018 0.307 0.000 1.744 8 C CB -1.174 26.797 27.740 0.385 0.000 1.989 8 C HN 0.318 nan 8.230 nan 0.000 0.491 9 I N 2.564 123.302 120.570 0.280 0.000 2.821 9 I HA -0.005 4.160 4.170 -0.009 0.000 0.294 9 I C 1.157 177.250 176.117 -0.040 0.000 1.210 9 I CA 0.840 62.200 61.300 0.100 0.000 1.430 9 I CB 0.223 38.184 38.000 -0.065 0.000 1.356 9 I HN 0.450 nan 8.210 nan 0.000 0.563 10 K N 2.449 122.769 120.400 -0.134 0.000 3.472 10 K HA -0.235 4.079 4.320 -0.009 0.000 0.315 10 K C 0.668 177.150 176.600 -0.197 0.000 1.320 10 K CA 1.151 57.248 56.287 -0.317 0.000 0.962 10 K CB -1.790 30.214 32.500 -0.827 0.000 1.251 10 K HN 0.783 nan 8.250 nan 0.000 0.443 11 C N 0.013 119.235 119.300 -0.130 0.000 2.463 11 C HA 0.124 4.578 4.460 -0.009 0.000 0.322 11 C C 1.096 175.847 174.990 -0.398 0.000 1.556 11 C CA 0.207 59.049 59.018 -0.294 0.000 2.225 11 C CB 0.070 27.685 27.740 -0.210 0.000 1.995 11 C HN 0.563 nan 8.230 nan 0.000 0.678 12 K N 0.292 120.588 120.400 -0.173 0.000 3.689 12 K HA -0.233 4.082 4.320 -0.009 0.000 0.276 12 K C -0.058 176.474 176.600 -0.113 0.000 0.932 12 K CA 0.073 56.309 56.287 -0.084 0.000 0.758 12 K CB -1.168 31.293 32.500 -0.066 0.000 1.500 12 K HN 0.698 nan 8.250 nan 0.000 0.448 13 Y N 0.142 120.430 120.300 -0.020 0.000 2.293 13 Y HA -0.207 4.338 4.550 -0.009 0.000 0.291 13 Y C 2.171 178.025 175.900 -0.076 0.000 1.137 13 Y CA 1.764 59.840 58.100 -0.039 0.000 1.202 13 Y CB -0.033 38.406 38.460 -0.034 0.000 0.990 13 Y HN 0.733 nan 8.280 nan 0.000 0.537 14 T N -3.959 110.630 114.554 0.057 0.000 5.334 14 T HA -0.307 4.038 4.350 -0.009 0.000 0.288 14 T C 0.712 175.335 174.700 -0.127 0.000 1.733 14 T CA 0.892 62.937 62.100 -0.091 0.000 2.925 14 T CB -2.027 66.784 68.868 -0.094 0.000 1.649 14 T HN 0.429 nan 8.240 nan 0.000 1.007 15 D N 0.856 121.210 120.400 -0.076 0.000 2.182 15 D HA -0.102 4.533 4.640 -0.009 0.000 0.201 15 D C 2.591 178.784 176.300 -0.178 0.000 0.986 15 D CA 1.726 55.660 54.000 -0.110 0.000 0.847 15 D CB -0.603 40.135 40.800 -0.103 0.000 0.942 15 D HN 1.000 nan 8.370 nan 0.000 0.467 16 C N 0.488 119.632 119.300 -0.260 0.000 2.411 16 C HA -0.068 4.387 4.460 -0.009 0.000 0.279 16 C C 2.855 177.536 174.990 -0.516 0.000 1.288 16 C CA 0.684 59.480 59.018 -0.371 0.000 1.764 16 C CB -1.488 25.956 27.740 -0.494 0.000 1.974 16 C HN 0.252 nan 8.230 nan 0.000 0.498 17 V N -0.002 119.562 119.914 -0.583 0.000 2.626 17 V HA -0.093 4.022 4.120 -0.009 0.000 0.252 17 V C 2.481 178.471 176.094 -0.173 0.000 1.067 17 V CA 2.418 64.462 62.300 -0.427 0.000 1.081 17 V CB -1.050 30.583 31.823 -0.318 0.000 0.686 17 V HN 0.509 nan 8.190 nan 0.000 0.468 18 E N 0.420 120.532 120.200 -0.146 0.000 2.118 18 E HA -0.147 4.197 4.350 -0.009 0.000 0.195 18 E C 2.026 178.593 176.600 -0.055 0.000 0.992 18 E CA 1.792 58.141 56.400 -0.085 0.000 0.804 18 E CB -0.335 29.318 29.700 -0.078 0.000 0.741 18 E HN 0.498 nan 8.360 nan 0.000 0.458 19 V N -0.629 119.251 119.914 -0.056 0.000 3.174 19 V HA 0.023 4.138 4.120 -0.009 0.000 0.254 19 V C 0.616 176.707 176.094 -0.004 0.000 1.120 19 V CA 0.187 62.466 62.300 -0.035 0.000 1.114 19 V CB 0.208 32.000 31.823 -0.050 0.000 0.756 19 V HN 0.372 nan 8.190 nan 0.000 0.467 20 C N 4.026 123.351 119.300 0.043 0.000 2.638 20 C HA 0.178 4.633 4.460 -0.009 0.000 0.410 20 C C 0.091 175.107 174.990 0.043 0.000 1.404 20 C CA -0.722 58.354 59.018 0.097 0.000 1.651 20 C CB 0.313 28.214 27.740 0.269 0.000 2.495 20 C HN 0.480 nan 8.230 nan 0.000 0.606 21 P HA -0.024 nan 4.420 nan 0.000 0.235 21 P C 0.875 178.178 177.300 0.005 0.000 1.177 21 P CA 1.328 64.429 63.100 0.002 0.000 0.785 21 P CB -0.072 31.623 31.700 -0.009 0.000 0.885 22 V N -4.868 115.053 119.914 0.010 0.000 3.643 22 V HA 0.300 4.415 4.120 -0.009 0.000 0.280 22 V C -0.203 175.896 176.094 0.009 0.000 1.351 22 V CA -0.075 62.228 62.300 0.005 0.000 1.073 22 V CB -1.063 30.759 31.823 -0.002 0.000 0.863 22 V HN -0.109 nan 8.190 nan 0.000 0.436 23 D N 1.257 121.675 120.400 0.030 0.000 2.760 23 D HA -0.170 4.464 4.640 -0.009 0.000 0.244 23 D C 0.559 176.848 176.300 -0.018 0.000 1.123 23 D CA 1.197 55.215 54.000 0.030 0.000 0.719 23 D CB -1.469 39.325 40.800 -0.011 0.000 1.045 23 D HN 0.937 nan 8.370 nan 0.000 0.426 24 C N -0.838 118.458 119.300 -0.007 0.000 2.470 24 C HA 0.578 5.032 4.460 -0.009 0.000 0.311 24 C C 0.525 175.448 174.990 -0.113 0.000 1.387 24 C CA -1.073 57.938 59.018 -0.011 0.000 1.783 24 C CB -1.482 26.269 27.740 0.019 0.000 2.416 24 C HN 0.167 nan 8.230 nan 0.000 0.558 25 F N 0.982 120.854 119.950 -0.131 0.000 2.422 25 F HA 0.641 5.163 4.527 -0.008 0.000 0.333 25 F C 0.016 175.629 175.800 -0.313 0.000 1.095 25 F CA -0.344 57.618 58.000 -0.064 0.000 1.038 25 F CB 1.004 39.967 39.000 -0.063 0.000 1.156 25 F HN 0.178 nan 8.300 nan 0.000 0.483 26 Y N 0.703 121.178 120.300 0.292 0.000 2.442 26 Y HA 0.312 4.861 4.550 -0.002 0.000 0.344 26 Y C -0.369 175.710 175.900 0.297 0.000 0.976 26 Y CA -1.148 57.123 58.100 0.285 0.000 1.040 26 Y CB 1.839 40.487 38.460 0.314 0.000 1.228 26 Y HN 0.476 nan 8.280 nan 0.000 0.451 27 E N 1.782 122.115 120.200 0.222 0.000 2.156 27 E HA 0.607 4.951 4.350 -0.009 0.000 0.279 27 E C -0.430 175.801 176.600 -0.615 0.000 0.965 27 E CA -0.474 55.871 56.400 -0.091 0.000 0.789 27 E CB 0.987 30.630 29.700 -0.095 0.000 1.098 27 E HN 0.900 nan 8.360 nan 0.000 0.397 28 G N 3.622 111.762 108.800 -1.099 0.000 2.644 28 G HA2 0.330 4.284 3.960 -0.009 0.000 0.307 28 G HA3 0.330 4.284 3.960 -0.009 0.000 0.307 28 G C -2.087 172.408 174.900 -0.675 0.000 1.250 28 G CA -1.437 42.612 45.100 -1.751 0.000 0.996 28 G HN 0.394 nan 8.290 nan 0.000 0.489 29 P HA -0.068 nan 4.420 nan 0.000 0.218 29 P C 0.687 177.910 177.300 -0.129 0.000 1.148 29 P CA 1.520 64.502 63.100 -0.196 0.000 0.822 29 P CB 0.257 31.893 31.700 -0.107 0.000 0.784 30 N N -3.554 115.102 118.700 -0.073 0.000 2.381 30 N HA 0.137 4.871 4.740 -0.009 0.000 0.257 30 N C -0.753 174.855 175.510 0.164 0.000 1.409 30 N CA -0.471 52.574 53.050 -0.008 0.000 0.836 30 N CB -0.460 37.996 38.487 -0.052 0.000 1.384 30 N HN 0.010 nan 8.380 nan 0.000 0.490 31 F N -0.020 119.903 119.950 -0.044 0.000 2.719 31 F HA 0.657 5.177 4.527 -0.012 0.000 0.309 31 F C -2.249 173.630 175.800 0.131 0.000 1.138 31 F CA -1.105 56.961 58.000 0.109 0.000 0.943 31 F CB 0.908 40.079 39.000 0.285 0.000 1.304 31 F HN -0.124 nan 8.300 nan 0.000 0.445 32 L N 3.893 124.966 121.223 -0.250 0.000 2.342 32 L HA 0.870 5.204 4.340 -0.009 0.000 0.271 32 L C -0.859 175.829 176.870 -0.304 0.000 1.008 32 L CA -0.872 53.907 54.840 -0.101 0.000 0.818 32 L CB 2.079 44.162 42.059 0.039 0.000 1.296 32 L HN 0.564 nan 8.230 nan 0.000 0.427 33 V N -0.061 119.921 119.914 0.112 0.000 3.001 33 V HA 0.653 4.768 4.120 -0.009 0.000 0.314 33 V C -0.352 175.809 176.094 0.112 0.000 1.099 33 V CA -0.868 61.462 62.300 0.050 0.000 0.989 33 V CB 1.979 33.857 31.823 0.091 0.000 1.040 33 V HN 0.534 nan 8.190 nan 0.000 0.434 34 I N 2.664 123.210 120.570 -0.039 0.000 2.353 34 I HA 0.350 4.514 4.170 -0.009 0.000 0.293 34 I C -0.002 176.127 176.117 0.020 0.000 0.992 34 I CA -0.473 60.709 61.300 -0.196 0.000 1.268 34 I CB 0.922 38.760 38.000 -0.271 0.000 1.387 34 I HN 0.762 nan 8.210 nan 0.000 0.478 35 H N 9.217 128.319 119.070 0.053 0.000 2.878 35 H HA 0.167 4.716 4.556 -0.012 0.000 0.290 35 H C -1.815 173.511 175.328 -0.003 0.000 1.065 35 H CA -2.125 53.932 56.048 0.014 0.000 1.477 35 H CB 1.403 31.208 29.762 0.071 0.000 1.484 35 H HN 0.368 nan 8.280 nan 0.000 0.504 36 P HA -0.081 nan 4.420 nan 0.000 0.223 36 P C 0.437 177.836 177.300 0.166 0.000 1.151 36 P CA 0.703 63.880 63.100 0.128 0.000 0.787 36 P CB 0.717 32.437 31.700 0.033 0.000 0.788 37 D N 0.234 120.808 120.400 0.290 0.000 2.249 37 D HA -0.053 4.581 4.640 -0.009 0.000 0.205 37 D C 1.880 178.202 176.300 0.038 0.000 0.962 37 D CA 0.852 54.930 54.000 0.130 0.000 0.860 37 D CB -0.113 40.757 40.800 0.117 0.000 0.955 37 D HN 0.371 nan 8.370 nan 0.000 0.505 38 E N 0.058 120.269 120.200 0.019 0.000 2.140 38 E HA -0.001 4.343 4.350 -0.009 0.000 0.191 38 E C 0.896 177.506 176.600 0.016 0.000 0.973 38 E CA -0.059 56.325 56.400 -0.026 0.000 0.829 38 E CB 0.181 29.844 29.700 -0.063 0.000 0.781 38 E HN 0.083 nan 8.360 nan 0.000 0.466 39 C N 2.291 121.617 119.300 0.045 0.000 2.596 39 C HA 0.017 4.471 4.460 -0.009 0.000 0.414 39 C C 1.669 176.686 174.990 0.045 0.000 1.396 39 C CA -0.257 58.780 59.018 0.032 0.000 1.698 39 C CB -0.735 27.044 27.740 0.064 0.000 2.572 39 C HN 0.454 nan 8.230 nan 0.000 0.604 40 I N 1.569 122.154 120.570 0.024 0.000 3.928 40 I HA 0.299 4.464 4.170 -0.009 0.000 0.335 40 I C 0.389 176.536 176.117 0.050 0.000 1.325 40 I CA 0.078 61.396 61.300 0.031 0.000 1.107 40 I CB -0.474 37.531 38.000 0.008 0.000 1.014 40 I HN 0.594 nan 8.210 nan 0.000 0.400 41 D N 1.826 122.275 120.400 0.082 0.000 2.772 41 D HA -0.197 4.437 4.640 -0.009 0.000 0.233 41 D C 1.389 177.691 176.300 0.003 0.000 1.143 41 D CA 1.150 55.252 54.000 0.169 0.000 0.700 41 D CB -1.211 39.754 40.800 0.275 0.000 1.076 41 D HN 0.817 nan 8.370 nan 0.000 0.430 42 C N -1.515 117.703 119.300 -0.138 0.000 2.500 42 C HA 0.546 5.001 4.460 -0.009 0.000 0.273 42 C C 1.956 176.808 174.990 -0.231 0.000 1.428 42 C CA 0.727 59.666 59.018 -0.132 0.000 1.766 42 C CB -0.408 27.270 27.740 -0.104 0.000 1.817 42 C HN 0.965 nan 8.230 nan 0.000 0.543 43 A N 0.055 122.533 122.820 -0.570 0.000 2.816 43 A HA -0.195 4.119 4.320 -0.009 0.000 0.270 43 A C 0.994 178.361 177.584 -0.363 0.000 1.413 43 A CA 1.199 52.792 52.037 -0.741 0.000 0.866 43 A CB -2.098 16.778 19.000 -0.207 0.000 1.032 43 A HN 0.644 nan 8.150 nan 0.000 0.642 44 L N -0.542 120.516 121.223 -0.275 0.000 2.240 44 L HA -0.071 4.263 4.340 -0.009 0.000 0.211 44 L C 2.711 179.511 176.870 -0.116 0.000 1.106 44 L CA 2.236 56.990 54.840 -0.144 0.000 0.793 44 L CB -0.896 41.103 42.059 -0.100 0.000 0.927 44 L HN 1.068 nan 8.230 nan 0.000 0.446 45 C N -1.529 117.695 119.300 -0.126 0.000 2.464 45 C HA -0.001 4.453 4.460 -0.009 0.000 0.278 45 C C 2.397 177.371 174.990 -0.026 0.000 1.375 45 C CA 0.350 59.349 59.018 -0.030 0.000 1.761 45 C CB -1.172 26.649 27.740 0.135 0.000 1.944 45 C HN 0.665 nan 8.230 nan 0.000 0.509 46 E N 2.655 122.830 120.200 -0.041 0.000 2.208 46 E HA -0.015 4.330 4.350 -0.009 0.000 0.193 46 E C -0.639 175.934 176.600 -0.045 0.000 0.988 46 E CA 0.898 57.297 56.400 -0.002 0.000 0.828 46 E CB -1.450 28.307 29.700 0.094 0.000 0.763 46 E HN 0.445 nan 8.360 nan 0.000 0.478 47 P HA -0.146 nan 4.420 nan 0.000 0.218 47 P C 0.921 178.178 177.300 -0.070 0.000 1.148 47 P CA 1.150 64.216 63.100 -0.056 0.000 0.822 47 P CB 0.100 31.771 31.700 -0.048 0.000 0.784 48 E N -1.194 118.962 120.200 -0.073 0.000 2.358 48 E HA -0.056 4.289 4.350 -0.009 0.000 0.195 48 E C 0.559 177.091 176.600 -0.113 0.000 1.010 48 E CA 0.205 56.551 56.400 -0.091 0.000 0.856 48 E CB -0.858 28.788 29.700 -0.091 0.000 0.795 48 E HN 0.184 nan 8.360 nan 0.000 0.504 49 C N 3.053 122.296 119.300 -0.095 0.000 2.619 49 C HA 0.127 4.582 4.460 -0.009 0.000 0.389 49 C C -1.158 173.733 174.990 -0.165 0.000 1.314 49 C CA -1.630 57.329 59.018 -0.099 0.000 1.678 49 C CB 0.019 27.740 27.740 -0.032 0.000 2.398 49 C HN 0.086 nan 8.230 nan 0.000 0.582 50 P HA -0.055 nan 4.420 nan 0.000 0.218 50 P C 1.103 178.261 177.300 -0.236 0.000 1.149 50 P CA 1.618 64.455 63.100 -0.439 0.000 0.817 50 P CB 0.114 31.224 31.700 -0.982 0.000 0.785 51 A N -1.183 121.594 122.820 -0.072 0.000 2.251 51 A HA -0.031 4.284 4.320 -0.009 0.000 0.209 51 A C 0.733 178.357 177.584 0.068 0.000 1.187 51 A CA 0.261 52.372 52.037 0.123 0.000 0.823 51 A CB -0.698 18.487 19.000 0.308 0.000 0.846 51 A HN 0.010 nan 8.150 nan 0.000 0.486 52 Q N -2.136 117.660 119.800 -0.005 0.000 2.435 52 Q HA -0.281 4.053 4.340 -0.009 0.000 0.312 52 Q C 0.962 176.931 176.000 -0.051 0.000 1.333 52 Q CA 0.804 56.574 55.803 -0.054 0.000 0.883 52 Q CB -2.212 26.498 28.738 -0.046 0.000 1.170 52 Q HN 0.867 nan 8.270 nan 0.000 0.443 53 A N -0.731 122.103 122.820 0.023 0.000 2.195 53 A HA 0.203 4.517 4.320 -0.009 0.000 0.210 53 A C 0.985 178.635 177.584 0.110 0.000 1.165 53 A CA 0.019 52.134 52.037 0.129 0.000 0.806 53 A CB 0.463 19.567 19.000 0.173 0.000 0.847 53 A HN 0.386 nan 8.150 nan 0.000 0.482 54 I N 0.091 120.640 120.570 -0.036 0.000 2.428 54 I HA 0.395 4.560 4.170 -0.009 0.000 0.289 54 I C -0.923 175.018 176.117 -0.292 0.000 1.019 54 I CA -0.110 61.216 61.300 0.042 0.000 1.351 54 I CB 0.934 39.030 38.000 0.160 0.000 1.412 54 I HN 0.104 nan 8.210 nan 0.000 0.513 55 F N 2.900 122.918 119.950 0.114 0.000 2.591 55 F HA 0.273 4.794 4.527 -0.010 0.000 0.309 55 F C 0.429 176.052 175.800 -0.294 0.000 1.098 55 F CA -0.687 57.300 58.000 -0.021 0.000 0.937 55 F CB 1.921 40.894 39.000 -0.045 0.000 1.250 55 F HN 0.269 nan 8.300 nan 0.000 0.447 56 S N 1.321 116.766 115.700 -0.425 0.000 2.562 56 S HA 0.004 4.469 4.470 -0.009 0.000 0.281 56 S C 1.374 175.764 174.600 -0.349 0.000 1.333 56 S CA -0.121 57.481 58.200 -0.996 0.000 1.052 56 S CB 0.673 63.449 63.200 -0.707 0.000 0.884 56 S HN 0.869 nan 8.310 nan 0.000 0.506 57 E N 2.354 122.368 120.200 -0.310 0.000 2.108 57 E HA -0.280 4.065 4.350 -0.009 0.000 0.203 57 E C 0.994 177.546 176.600 -0.079 0.000 1.022 57 E CA 2.269 58.597 56.400 -0.119 0.000 0.823 57 E CB -0.199 29.445 29.700 -0.094 0.000 0.744 57 E HN 0.942 nan 8.360 nan 0.000 0.456 58 D N -1.023 119.323 120.400 -0.089 0.000 2.363 58 D HA -0.085 4.550 4.640 -0.009 0.000 0.226 58 D C 0.973 177.254 176.300 -0.032 0.000 1.020 58 D CA 0.581 54.551 54.000 -0.050 0.000 0.892 58 D CB 0.086 40.861 40.800 -0.041 0.000 0.900 58 D HN 0.263 nan 8.370 nan 0.000 0.531 59 E N -0.013 120.176 120.200 -0.020 0.000 2.562 59 E HA 0.127 4.471 4.350 -0.009 0.000 0.214 59 E C -0.239 176.351 176.600 -0.016 0.000 0.979 59 E CA -0.247 56.177 56.400 0.040 0.000 1.002 59 E CB 1.199 30.979 29.700 0.133 0.000 1.048 59 E HN 0.083 nan 8.360 nan 0.000 0.488 60 V N 3.760 123.615 119.914 -0.098 0.000 2.617 60 V HA -0.031 4.084 4.120 -0.009 0.000 0.304 60 V C -2.007 173.890 176.094 -0.328 0.000 1.040 60 V CA -0.690 61.424 62.300 -0.309 0.000 1.149 60 V CB 0.079 31.829 31.823 -0.121 0.000 0.914 60 V HN 0.045 nan 8.190 nan 0.000 0.487 61 P HA 0.014 nan 4.420 nan 0.000 0.268 61 P C 0.924 178.137 177.300 -0.145 0.000 1.208 61 P CA -0.094 62.839 63.100 -0.279 0.000 0.777 61 P CB 0.542 32.051 31.700 -0.319 0.000 0.875 62 E N 2.319 122.469 120.200 -0.082 0.000 2.077 62 E HA -0.236 4.108 4.350 -0.009 0.000 0.193 62 E C 0.871 177.454 176.600 -0.027 0.000 0.989 62 E CA 1.690 58.063 56.400 -0.046 0.000 0.800 62 E CB -0.349 29.332 29.700 -0.031 0.000 0.746 62 E HN 0.511 nan 8.360 nan 0.000 0.452 63 D N -0.729 119.658 120.400 -0.023 0.000 2.371 63 D HA -0.133 4.501 4.640 -0.009 0.000 0.234 63 D C 1.315 177.640 176.300 0.042 0.000 1.049 63 D CA 0.359 54.362 54.000 0.005 0.000 0.907 63 D CB -0.236 40.570 40.800 0.010 0.000 0.891 63 D HN 0.271 nan 8.370 nan 0.000 0.531 64 M N -0.356 119.265 119.600 0.036 0.000 2.416 64 M HA 0.111 4.585 4.480 -0.009 0.000 0.337 64 M C 0.971 177.381 176.300 0.184 0.000 1.074 64 M CA -0.294 55.108 55.300 0.170 0.000 0.968 64 M CB 0.951 33.574 32.600 0.038 0.000 1.472 64 M HN -0.175 nan 8.290 nan 0.000 0.539 65 Q N 1.054 120.892 119.800 0.062 0.000 2.297 65 Q HA -0.176 4.158 4.340 -0.009 0.000 0.208 65 Q C 1.205 177.224 176.000 0.030 0.000 0.981 65 Q CA 1.562 57.385 55.803 0.033 0.000 0.876 65 Q CB -0.112 28.624 28.738 -0.004 0.000 0.921 65 Q HN 0.563 nan 8.270 nan 0.000 0.446 66 E N -0.044 120.153 120.200 -0.006 0.000 2.085 66 E HA -0.158 4.187 4.350 -0.009 0.000 0.194 66 E C 1.630 178.147 176.600 -0.139 0.000 0.994 66 E CA 0.913 57.231 56.400 -0.137 0.000 0.801 66 E CB -0.654 28.843 29.700 -0.338 0.000 0.743 66 E HN 0.316 nan 8.360 nan 0.000 0.453 67 F N 0.554 120.510 119.950 0.009 0.000 2.250 67 F HA -0.095 4.428 4.527 -0.008 0.000 0.301 67 F C 1.953 177.788 175.800 0.060 0.000 1.077 67 F CA 0.786 58.825 58.000 0.064 0.000 1.348 67 F CB -0.295 38.772 39.000 0.111 0.000 1.040 67 F HN -0.008 nan 8.300 nan 0.000 0.509 68 I N -0.553 120.121 120.570 0.173 0.000 2.142 68 I HA -0.339 3.825 4.170 -0.009 0.000 0.240 68 I C 2.566 178.704 176.117 0.034 0.000 1.078 68 I CA 1.603 62.958 61.300 0.091 0.000 1.343 68 I CB -0.607 37.420 38.000 0.045 0.000 1.046 68 I HN 0.172 nan 8.210 nan 0.000 0.405 69 Q N 0.868 120.663 119.800 -0.008 0.000 2.123 69 Q HA -0.155 4.180 4.340 -0.009 0.000 0.199 69 Q C 2.440 178.397 176.000 -0.071 0.000 0.966 69 Q CA 1.098 56.871 55.803 -0.050 0.000 0.845 69 Q CB 0.115 28.813 28.738 -0.066 0.000 0.907 69 Q HN 0.523 nan 8.270 nan 0.000 0.439 70 L N 0.725 121.908 121.223 -0.066 0.000 2.046 70 L HA -0.232 4.103 4.340 -0.009 0.000 0.208 70 L C 2.063 178.915 176.870 -0.031 0.000 1.077 70 L CA 1.224 56.018 54.840 -0.077 0.000 0.747 70 L CB -0.443 41.568 42.059 -0.080 0.000 0.896 70 L HN 0.399 nan 8.230 nan 0.000 0.432 71 N N -0.432 118.304 118.700 0.060 0.000 2.120 71 N HA -0.170 4.564 4.740 -0.009 0.000 0.188 71 N C 1.814 177.257 175.510 -0.112 0.000 1.024 71 N CA 1.261 54.328 53.050 0.028 0.000 0.852 71 N CB 0.013 38.554 38.487 0.090 0.000 1.003 71 N HN 0.334 nan 8.380 nan 0.000 0.424 72 A N 2.067 124.812 122.820 -0.125 0.000 1.877 72 A HA -0.150 4.165 4.320 -0.009 0.000 0.216 72 A C 2.066 179.491 177.584 -0.266 0.000 1.186 72 A CA 1.184 53.093 52.037 -0.213 0.000 0.620 72 A CB -0.316 18.597 19.000 -0.144 0.000 0.822 72 A HN 0.189 nan 8.150 nan 0.000 0.443 73 E N 0.196 120.267 120.200 -0.215 0.000 2.023 73 E HA -0.187 4.157 4.350 -0.009 0.000 0.196 73 E C 2.029 178.440 176.600 -0.315 0.000 1.003 73 E CA 1.319 57.581 56.400 -0.230 0.000 0.809 73 E CB -0.567 29.012 29.700 -0.202 0.000 0.755 73 E HN 0.662 nan 8.360 nan 0.000 0.449 74 L N 0.411 121.395 121.223 -0.398 0.000 2.313 74 L HA -0.011 4.324 4.340 -0.009 0.000 0.214 74 L C 2.428 178.994 176.870 -0.508 0.000 1.119 74 L CA 0.543 54.983 54.840 -0.667 0.000 0.809 74 L CB -0.363 41.078 42.059 -1.029 0.000 0.933 74 L HN 0.047 nan 8.230 nan 0.000 0.449 75 A N -0.299 122.296 122.820 -0.375 0.000 2.015 75 A HA -0.152 4.163 4.320 -0.009 0.000 0.219 75 A C 2.117 179.383 177.584 -0.530 0.000 1.163 75 A CA 1.174 52.944 52.037 -0.444 0.000 0.646 75 A CB -0.190 18.426 19.000 -0.641 0.000 0.806 75 A HN 0.302 nan 8.150 nan 0.000 0.448 76 E N -0.349 119.618 120.200 -0.388 0.000 2.274 76 E HA -0.070 4.274 4.350 -0.009 0.000 0.194 76 E C 1.873 178.391 176.600 -0.136 0.000 0.996 76 E CA 1.511 57.766 56.400 -0.242 0.000 0.840 76 E CB -0.003 29.579 29.700 -0.197 0.000 0.772 76 E HN 0.690 nan 8.360 nan 0.000 0.491 77 V N -4.322 115.516 119.914 -0.127 0.000 3.612 77 V HA 0.242 4.357 4.120 -0.009 0.000 0.268 77 V C 0.536 176.779 176.094 0.249 0.000 1.365 77 V CA -0.473 61.833 62.300 0.010 0.000 1.044 77 V CB -0.011 31.777 31.823 -0.058 0.000 0.820 77 V HN -0.059 nan 8.190 nan 0.000 0.444 78 W N 2.510 123.846 121.300 0.060 0.000 2.375 78 W HA 0.644 5.301 4.660 -0.004 0.000 0.336 78 W C -2.333 174.335 176.519 0.249 0.000 1.160 78 W CA -2.822 54.608 57.345 0.141 0.000 1.266 78 W CB 0.205 29.767 29.460 0.169 0.000 1.195 78 W HN 0.047 nan 8.180 nan 0.000 0.599 79 P HA -0.003 nan 4.420 nan 0.000 0.274 79 P C -0.311 177.157 177.300 0.281 0.000 1.231 79 P CA -0.267 63.014 63.100 0.303 0.000 0.790 79 P CB 0.899 32.684 31.700 0.142 0.000 0.951 80 N N 1.864 120.641 118.700 0.128 0.000 2.468 80 N HA 0.118 4.853 4.740 -0.009 0.000 0.265 80 N C -0.420 174.991 175.510 -0.165 0.000 1.199 80 N CA -0.320 52.553 53.050 -0.295 0.000 0.928 80 N CB 0.225 38.576 38.487 -0.227 0.000 1.059 80 N HN 0.409 nan 8.380 nan 0.000 0.467 81 I N 3.450 123.919 120.570 -0.168 0.000 2.377 81 I HA 0.176 4.341 4.170 -0.009 0.000 0.293 81 I C 0.900 176.971 176.117 -0.076 0.000 0.987 81 I CA -0.286 60.964 61.300 -0.083 0.000 1.185 81 I CB 1.435 39.401 38.000 -0.058 0.000 1.341 81 I HN 0.677 nan 8.210 nan 0.000 0.455 82 T N 1.599 116.115 114.554 -0.063 0.000 3.004 82 T HA 0.385 4.730 4.350 -0.009 0.000 0.266 82 T C 0.299 174.969 174.700 -0.050 0.000 0.986 82 T CA -0.224 61.847 62.100 -0.048 0.000 0.902 82 T CB 0.088 68.931 68.868 -0.040 0.000 1.118 82 T HN 0.598 nan 8.240 nan 0.000 0.522 83 E N 1.254 121.420 120.200 -0.056 0.000 2.266 83 E HA 0.390 4.735 4.350 -0.009 0.000 0.268 83 E C -0.941 175.619 176.600 -0.067 0.000 0.879 83 E CA -0.926 55.442 56.400 -0.054 0.000 0.762 83 E CB 2.472 32.148 29.700 -0.041 0.000 1.199 83 E HN 0.141 nan 8.360 nan 0.000 0.422 84 K N 2.884 123.243 120.400 -0.069 0.000 2.380 84 K HA 0.056 4.371 4.320 -0.009 0.000 0.267 84 K C -0.270 176.299 176.600 -0.051 0.000 0.990 84 K CA 0.317 56.562 56.287 -0.070 0.000 0.946 84 K CB 0.574 33.036 32.500 -0.062 0.000 0.937 84 K HN 0.543 nan 8.250 nan 0.000 0.491 85 K N 1.616 121.989 120.400 -0.045 0.000 2.318 85 K HA 0.271 4.585 4.320 -0.009 0.000 0.265 85 K C -0.973 175.614 176.600 -0.021 0.000 1.055 85 K CA -0.928 55.339 56.287 -0.034 0.000 0.896 85 K CB 0.556 33.031 32.500 -0.042 0.000 1.479 85 K HN 0.406 nan 8.250 nan 0.000 0.449 86 D N 1.990 122.379 120.400 -0.018 0.000 2.382 86 D HA 0.197 4.831 4.640 -0.009 0.000 0.240 86 D C -2.070 174.222 176.300 -0.014 0.000 1.146 86 D CA -0.661 53.335 54.000 -0.006 0.000 0.897 86 D CB 0.794 41.589 40.800 -0.009 0.000 1.197 86 D HN 0.228 nan 8.370 nan 0.000 0.432 87 P HA 0.109 nan 4.420 nan 0.000 0.272 87 P C 0.019 177.262 177.300 -0.094 0.000 1.240 87 P CA -0.390 62.668 63.100 -0.070 0.000 0.791 87 P CB 0.666 32.335 31.700 -0.052 0.000 0.978 88 L N 2.822 123.958 121.223 -0.145 0.000 2.483 88 L HA 0.023 4.358 4.340 -0.009 0.000 0.275 88 L C -1.102 175.730 176.870 -0.062 0.000 1.220 88 L CA -1.061 53.718 54.840 -0.100 0.000 0.833 88 L CB -0.102 41.885 42.059 -0.122 0.000 1.102 88 L HN 0.379 nan 8.230 nan 0.000 0.490 89 P HA -0.138 nan 4.420 nan 0.000 0.215 89 P C 0.133 177.446 177.300 0.022 0.000 1.153 89 P CA 1.235 64.336 63.100 0.001 0.000 0.853 89 P CB 0.200 31.906 31.700 0.009 0.000 0.788 90 D N -2.055 118.379 120.400 0.057 0.000 2.491 90 D HA 0.248 4.882 4.640 -0.009 0.000 0.228 90 D C 1.482 177.873 176.300 0.151 0.000 1.183 90 D CA -0.082 53.988 54.000 0.116 0.000 0.827 90 D CB -0.468 40.451 40.800 0.199 0.000 0.989 90 D HN -0.034 nan 8.370 nan 0.000 0.494 91 A N 0.800 123.638 122.820 0.031 0.000 1.908 91 A HA -0.233 4.082 4.320 -0.009 0.000 0.218 91 A C 1.810 179.417 177.584 0.038 0.000 1.181 91 A CA 1.471 53.472 52.037 -0.059 0.000 0.627 91 A CB -0.173 18.617 19.000 -0.349 0.000 0.818 91 A HN 0.223 nan 8.150 nan 0.000 0.445 92 E N 0.320 120.568 120.200 0.079 0.000 2.478 92 E HA 0.006 4.350 4.350 -0.009 0.000 0.194 92 E C 0.774 177.407 176.600 0.055 0.000 1.045 92 E CA 0.742 57.213 56.400 0.118 0.000 0.868 92 E CB -0.352 29.427 29.700 0.131 0.000 0.885 92 E HN 0.509 nan 8.360 nan 0.000 0.505 93 D N 0.348 120.749 120.400 0.002 0.000 2.144 93 D HA -0.121 4.513 4.640 -0.009 0.000 0.200 93 D C 0.775 176.939 176.300 -0.228 0.000 0.978 93 D CA 0.929 54.841 54.000 -0.148 0.000 0.833 93 D CB -0.221 40.427 40.800 -0.253 0.000 0.961 93 D HN 0.386 nan 8.370 nan 0.000 0.470 94 W N 1.219 122.502 121.300 -0.029 0.000 3.003 94 W HA 0.040 4.696 4.660 -0.007 0.000 0.257 94 W C 0.637 177.159 176.519 0.005 0.000 1.308 94 W CA -0.523 56.801 57.345 -0.034 0.000 1.529 94 W CB 0.229 29.644 29.460 -0.074 0.000 1.115 94 W HN -0.219 nan 8.180 nan 0.000 0.659 95 D N 0.307 120.834 120.400 0.211 0.000 2.346 95 D HA 0.200 4.835 4.640 -0.009 0.000 0.260 95 D C 1.254 177.642 176.300 0.147 0.000 1.252 95 D CA 1.568 55.688 54.000 0.200 0.000 0.895 95 D CB 0.620 41.559 40.800 0.233 0.000 1.097 95 D HN 0.312 nan 8.370 nan 0.000 0.489 96 G N 2.728 111.617 108.800 0.148 0.000 2.195 96 G HA2 -0.236 3.719 3.960 -0.009 0.000 0.224 96 G HA3 -0.236 3.719 3.960 -0.009 0.000 0.224 96 G C 0.411 175.374 174.900 0.106 0.000 0.990 96 G CA 0.066 45.233 45.100 0.111 0.000 0.639 96 G HN 0.563 nan 8.290 nan 0.000 0.514 97 V N 2.483 122.478 119.914 0.136 0.000 2.655 97 V HA 0.429 4.544 4.120 -0.009 0.000 0.300 97 V C 0.994 177.187 176.094 0.165 0.000 1.044 97 V CA 0.867 63.253 62.300 0.144 0.000 1.095 97 V CB 1.178 33.134 31.823 0.222 0.000 0.952 97 V HN 0.769 nan 8.190 nan 0.000 0.485 98 K N 3.146 123.628 120.400 0.137 0.000 2.132 98 K HA 0.733 5.048 4.320 -0.009 0.000 0.241 98 K C 0.754 177.448 176.600 0.156 0.000 1.000 98 K CA 0.028 56.394 56.287 0.131 0.000 0.911 98 K CB 1.037 33.594 32.500 0.095 0.000 1.093 98 K HN 0.990 nan 8.250 nan 0.000 0.460 99 G N 0.806 109.690 108.800 0.141 0.000 2.221 99 G HA2 -0.295 3.660 3.960 -0.009 0.000 0.265 99 G HA3 -0.295 3.660 3.960 -0.009 0.000 0.265 99 G C 0.240 175.246 174.900 0.177 0.000 1.041 99 G CA 0.626 45.810 45.100 0.140 0.000 0.807 99 G HN 0.677 nan 8.290 nan 0.000 0.502 100 K N -0.947 119.572 120.400 0.199 0.000 2.525 100 K HA 0.205 4.519 4.320 -0.009 0.000 0.192 100 K C 2.289 178.975 176.600 0.143 0.000 1.029 100 K CA 0.473 56.894 56.287 0.223 0.000 1.029 100 K CB 0.036 32.615 32.500 0.131 0.000 0.814 100 K HN 0.389 nan 8.250 nan 0.000 0.503 101 L N 1.816 123.105 121.223 0.111 0.000 2.217 101 L HA -0.165 4.170 4.340 -0.009 0.000 0.211 101 L C 2.175 179.016 176.870 -0.049 0.000 1.107 101 L CA 1.555 56.410 54.840 0.026 0.000 0.783 101 L CB -0.241 41.828 42.059 0.017 0.000 0.919 101 L HN 0.202 nan 8.230 nan 0.000 0.442 102 Q N -2.341 117.417 119.800 -0.070 0.000 2.437 102 Q HA -0.189 4.145 4.340 -0.009 0.000 0.210 102 Q C 0.997 176.839 176.000 -0.264 0.000 0.972 102 Q CA 1.741 57.441 55.803 -0.172 0.000 0.903 102 Q CB -0.534 28.077 28.738 -0.212 0.000 0.967 102 Q HN 0.584 nan 8.270 nan 0.000 0.486 103 H N -0.241 118.782 119.070 -0.079 0.000 2.551 103 H HA 0.238 4.788 4.556 -0.009 0.000 0.271 103 H C -0.226 175.034 175.328 -0.113 0.000 0.984 103 H CA -0.577 55.397 56.048 -0.123 0.000 1.164 103 H CB 0.470 30.086 29.762 -0.244 0.000 1.437 103 H HN 0.135 nan 8.280 nan 0.000 0.550 104 L N 2.074 123.292 121.223 -0.010 0.000 2.490 104 L HA 0.052 4.386 4.340 -0.009 0.000 0.274 104 L C -0.138 176.764 176.870 0.054 0.000 1.201 104 L CA 0.369 55.209 54.840 -0.001 0.000 0.869 104 L CB 0.574 42.602 42.059 -0.053 0.000 1.123 104 L HN 0.181 nan 8.230 nan 0.000 0.484 105 E N 4.760 125.026 120.200 0.111 0.000 2.183 105 E HA 0.400 4.745 4.350 -0.009 0.000 0.271 105 E C -0.726 176.030 176.600 0.260 0.000 0.919 105 E CA -0.905 55.569 56.400 0.123 0.000 0.781 105 E CB 1.837 31.576 29.700 0.064 0.000 1.140 105 E HN 0.546 nan 8.360 nan 0.000 0.402 106 R N 0.000 120.648 120.500 0.246 0.000 2.786 106 R HA 0.000 4.335 4.340 -0.009 0.000 0.208 106 R CA 0.000 56.336 56.100 0.394 0.000 0.921 106 R CB 0.000 30.440 30.300 0.234 0.000 0.687 106 R HN 0.000 nan 8.270 nan 0.000 0.535