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 3hx9_1_B DATA FIRST_RESID 2 DATA SEQUENCE PVVKINAIEV PAGAGPELEK RFAHRAHAVE NSPGFLGFQL LRPVKGEERY DATA SEQUENCE FVVTHWESDE AFQAWANGPA IAAHAGHRAN PVATGASLLE FEVVLDVG 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.379 177.300 0.132 0.000 1.155 2 P CA 0.000 63.169 63.100 0.115 0.000 0.800 2 P CB 0.000 31.760 31.700 0.100 0.000 0.726 3 V N -2.806 117.213 119.914 0.176 0.000 3.102 3 V HA 0.959 5.085 4.120 0.009 0.000 0.312 3 V C -0.973 175.226 176.094 0.174 0.000 1.135 3 V CA -0.887 61.511 62.300 0.163 0.000 1.022 3 V CB 2.072 33.979 31.823 0.139 0.000 1.056 3 V HN 0.360 nan 8.190 nan 0.000 0.436 4 V N 1.925 121.920 119.914 0.135 0.000 2.588 4 V HA 0.621 4.746 4.120 0.009 0.000 0.304 4 V C -0.638 175.494 176.094 0.062 0.000 1.042 4 V CA -0.600 61.732 62.300 0.053 0.000 0.877 4 V CB 2.034 33.858 31.823 0.002 0.000 0.996 4 V HN 0.949 nan 8.190 nan 0.000 0.425 5 K N 5.839 126.227 120.400 -0.020 0.000 2.450 5 K HA 0.625 4.950 4.320 0.009 0.000 0.257 5 K C -1.109 175.464 176.600 -0.044 0.000 0.953 5 K CA -0.296 55.886 56.287 -0.175 0.000 0.844 5 K CB 2.550 34.650 32.500 -0.665 0.000 1.103 5 K HN 0.521 nan 8.250 nan 0.000 0.429 6 I N 1.984 122.534 120.570 -0.033 0.000 2.378 6 I HA 0.205 4.380 4.170 0.009 0.000 0.291 6 I C 0.237 176.316 176.117 -0.063 0.000 0.992 6 I CA -0.649 60.619 61.300 -0.053 0.000 1.154 6 I CB 1.524 39.422 38.000 -0.171 0.000 1.315 6 I HN 0.421 nan 8.210 nan 0.000 0.448 7 N N 5.193 123.910 118.700 0.028 0.000 2.414 7 N HA 0.426 5.172 4.740 0.009 0.000 0.256 7 N C -0.637 174.886 175.510 0.021 0.000 1.029 7 N CA -0.304 52.780 53.050 0.057 0.000 0.948 7 N CB 1.218 39.802 38.487 0.162 0.000 1.102 7 N HN 0.715 nan 8.380 nan 0.000 0.496 8 A N 5.463 128.260 122.820 -0.038 0.000 2.280 8 A HA 0.383 4.709 4.320 0.009 0.000 0.320 8 A C 0.104 177.777 177.584 0.148 0.000 1.366 8 A CA -0.716 51.339 52.037 0.029 0.000 0.938 8 A CB -0.211 18.725 19.000 -0.107 0.000 1.157 8 A HN 0.758 nan 8.150 nan 0.000 0.536 9 I N -0.515 120.187 120.570 0.220 0.000 2.377 9 I HA 0.532 4.708 4.170 0.009 0.000 0.293 9 I C -0.050 176.186 176.117 0.198 0.000 0.987 9 I CA -0.583 60.829 61.300 0.185 0.000 1.185 9 I CB 1.686 39.791 38.000 0.175 0.000 1.341 9 I HN 0.557 nan 8.210 nan 0.000 0.455 10 E N 5.016 125.306 120.200 0.148 0.000 2.152 10 E HA 0.432 4.788 4.350 0.009 0.000 0.285 10 E C -1.294 175.380 176.600 0.123 0.000 1.043 10 E CA -0.494 55.989 56.400 0.137 0.000 0.839 10 E CB 1.624 31.384 29.700 0.100 0.000 1.069 10 E HN 0.561 nan 8.360 nan 0.000 0.399 11 V N 6.643 126.645 119.914 0.146 0.000 2.540 11 V HA 0.314 4.440 4.120 0.009 0.000 0.302 11 V C -2.132 174.026 176.094 0.106 0.000 1.035 11 V CA -1.883 60.482 62.300 0.108 0.000 0.873 11 V CB 1.618 33.504 31.823 0.104 0.000 0.992 11 V HN 0.701 nan 8.190 nan 0.000 0.428 12 P HA 0.273 nan 4.420 nan 0.000 0.271 12 P C -0.277 177.067 177.300 0.074 0.000 1.218 12 P CA -0.089 63.050 63.100 0.066 0.000 0.780 12 P CB 0.531 32.260 31.700 0.049 0.000 0.901 13 A N 2.178 125.037 122.820 0.065 0.000 2.546 13 A HA 0.413 4.739 4.320 0.009 0.000 0.243 13 A C 1.527 179.144 177.584 0.055 0.000 1.063 13 A CA 0.874 52.949 52.037 0.063 0.000 0.757 13 A CB -1.228 17.800 19.000 0.046 0.000 0.991 13 A HN 0.881 nan 8.150 nan 0.000 0.503 14 G N 0.943 109.779 108.800 0.060 0.000 2.284 14 G HA2 -0.026 3.939 3.960 0.009 0.000 0.230 14 G HA3 -0.026 3.939 3.960 0.009 0.000 0.230 14 G C 1.131 176.062 174.900 0.051 0.000 1.021 14 G CA 0.892 46.022 45.100 0.050 0.000 0.619 14 G HN 2.020 nan 8.290 nan 0.000 0.510 15 A N 0.908 123.761 122.820 0.055 0.000 2.218 15 A HA 0.574 4.899 4.320 0.009 0.000 0.209 15 A C 2.521 180.123 177.584 0.030 0.000 1.168 15 A CA 1.549 53.609 52.037 0.039 0.000 0.804 15 A CB -0.624 18.395 19.000 0.032 0.000 0.834 15 A HN 1.587 nan 8.150 nan 0.000 0.482 16 G N 1.365 110.210 108.800 0.075 0.000 2.491 16 G HA2 -0.212 3.754 3.960 0.009 0.000 0.218 16 G HA3 -0.212 3.754 3.960 0.009 0.000 0.218 16 G C -0.235 174.707 174.900 0.069 0.000 1.180 16 G CA 1.401 46.566 45.100 0.109 0.000 0.774 16 G HN 0.474 nan 8.290 nan 0.000 0.562 17 P HA -0.083 nan 4.420 nan 0.000 0.215 17 P C 1.611 178.941 177.300 0.049 0.000 1.153 17 P CA 1.641 64.781 63.100 0.066 0.000 0.853 17 P CB 0.086 31.819 31.700 0.055 0.000 0.788 18 E N -0.421 119.801 120.200 0.036 0.000 2.072 18 E HA -0.150 4.206 4.350 0.009 0.000 0.190 18 E C 1.866 178.492 176.600 0.044 0.000 0.982 18 E CA 0.813 57.233 56.400 0.034 0.000 0.803 18 E CB -1.211 28.505 29.700 0.026 0.000 0.755 18 E HN 0.052 nan 8.360 nan 0.000 0.453 19 L N 0.684 121.915 121.223 0.014 0.000 2.042 19 L HA -0.190 4.155 4.340 0.009 0.000 0.210 19 L C 2.066 179.011 176.870 0.126 0.000 1.076 19 L CA 1.951 56.811 54.840 0.034 0.000 0.749 19 L CB -0.251 41.710 42.059 -0.164 0.000 0.893 19 L HN 0.172 nan 8.230 nan 0.000 0.432 20 E N -0.388 119.837 120.200 0.041 0.000 2.077 20 E HA -0.301 4.055 4.350 0.009 0.000 0.193 20 E C 2.099 178.799 176.600 0.167 0.000 0.989 20 E CA 1.423 57.889 56.400 0.111 0.000 0.800 20 E CB -0.202 29.562 29.700 0.106 0.000 0.746 20 E HN 0.468 nan 8.360 nan 0.000 0.452 21 K N 1.484 121.956 120.400 0.121 0.000 2.032 21 K HA -0.214 4.112 4.320 0.009 0.000 0.209 21 K C 2.139 178.823 176.600 0.140 0.000 1.048 21 K CA 1.412 57.766 56.287 0.110 0.000 0.927 21 K CB -0.011 32.526 32.500 0.063 0.000 0.712 21 K HN -0.020 nan 8.250 nan 0.000 0.441 22 R N -0.556 120.025 120.500 0.135 0.000 2.083 22 R HA -0.130 4.215 4.340 0.009 0.000 0.237 22 R C 2.396 178.761 176.300 0.108 0.000 1.137 22 R CA 1.948 58.110 56.100 0.104 0.000 0.951 22 R CB -0.469 29.863 30.300 0.053 0.000 0.851 22 R HN 0.227 nan 8.270 nan 0.000 0.434 23 F N 0.650 120.653 119.950 0.088 0.000 2.146 23 F HA -0.144 4.386 4.527 0.005 0.000 0.298 23 F C 2.661 178.544 175.800 0.138 0.000 1.096 23 F CA 1.189 59.271 58.000 0.135 0.000 1.275 23 F CB -0.390 38.713 39.000 0.170 0.000 1.008 23 F HN 0.077 nan 8.300 nan 0.000 0.480 24 A N -0.612 122.382 122.820 0.290 0.000 1.883 24 A HA -0.331 3.995 4.320 0.009 0.000 0.217 24 A C 1.916 179.600 177.584 0.165 0.000 1.186 24 A CA 2.284 54.430 52.037 0.183 0.000 0.624 24 A CB -1.285 17.805 19.000 0.150 0.000 0.822 24 A HN 0.521 nan 8.150 nan 0.000 0.444 25 H N -0.457 118.659 119.070 0.077 0.000 2.422 25 H HA 0.018 4.580 4.556 0.009 0.000 0.298 25 H C 1.635 176.991 175.328 0.047 0.000 1.098 25 H CA 1.856 57.935 56.048 0.052 0.000 1.315 25 H CB -0.019 29.756 29.762 0.021 0.000 1.382 25 H HN 0.410 nan 8.280 nan 0.000 0.523 26 R N -0.444 120.039 120.500 -0.029 0.000 2.507 26 R HA 0.324 4.669 4.340 0.009 0.000 0.298 26 R C 1.688 177.989 176.300 0.002 0.000 0.999 26 R CA 0.394 56.431 56.100 -0.105 0.000 1.082 26 R CB 0.576 30.783 30.300 -0.156 0.000 1.246 26 R HN 0.272 nan 8.270 nan 0.000 0.553 27 A N 0.278 123.124 122.820 0.044 0.000 2.024 27 A HA -0.175 4.151 4.320 0.009 0.000 0.220 27 A C 0.950 178.512 177.584 -0.037 0.000 1.164 27 A CA 1.329 53.401 52.037 0.058 0.000 0.643 27 A CB -0.317 18.583 19.000 -0.167 0.000 0.806 27 A HN 0.388 nan 8.150 nan 0.000 0.451 28 H N -1.404 117.747 119.070 0.136 0.000 2.505 28 H HA 0.506 5.068 4.556 0.010 0.000 0.289 28 H C 1.818 177.188 175.328 0.070 0.000 1.052 28 H CA 0.293 56.415 56.048 0.122 0.000 1.156 28 H CB 0.202 30.002 29.762 0.063 0.000 1.507 28 H HN 0.470 nan 8.280 nan 0.000 0.548 29 A N 0.427 123.300 122.820 0.088 0.000 2.024 29 A HA -0.115 4.211 4.320 0.009 0.000 0.220 29 A C 1.816 179.405 177.584 0.009 0.000 1.164 29 A CA 1.636 53.685 52.037 0.021 0.000 0.643 29 A CB -0.272 18.701 19.000 -0.046 0.000 0.806 29 A HN 0.303 nan 8.150 nan 0.000 0.451 30 V N -0.245 119.624 119.914 -0.075 0.000 3.578 30 V HA 0.067 4.193 4.120 0.009 0.000 0.290 30 V C 0.782 176.729 176.094 -0.246 0.000 1.376 30 V CA -0.219 61.876 62.300 -0.341 0.000 1.083 30 V CB -0.505 30.689 31.823 -1.048 0.000 0.911 30 V HN 0.515 nan 8.190 nan 0.000 0.433 31 E N 1.510 121.748 120.200 0.063 0.000 2.502 31 E HA -0.101 4.255 4.350 0.009 0.000 0.261 31 E C 0.435 177.113 176.600 0.130 0.000 0.974 31 E CA 0.698 57.215 56.400 0.196 0.000 0.936 31 E CB -0.080 29.744 29.700 0.207 0.000 0.926 31 E HN 0.617 nan 8.360 nan 0.000 0.459 32 N N 0.954 119.752 118.700 0.164 0.000 2.828 32 N HA -0.184 4.562 4.740 0.009 0.000 0.248 32 N C -0.860 174.721 175.510 0.118 0.000 1.044 32 N CA 0.411 53.533 53.050 0.120 0.000 0.851 32 N CB -0.689 37.850 38.487 0.086 0.000 1.136 32 N HN 0.201 nan 8.380 nan 0.000 0.572 33 S N 1.170 116.931 115.700 0.102 0.000 2.572 33 S HA 0.246 4.721 4.470 0.009 0.000 0.279 33 S C -2.061 172.664 174.600 0.208 0.000 1.341 33 S CA -0.682 57.593 58.200 0.126 0.000 1.043 33 S CB 0.729 63.928 63.200 -0.001 0.000 0.887 33 S HN 0.013 nan 8.310 nan 0.000 0.516 34 P HA 0.248 nan 4.420 nan 0.000 0.271 34 P C 0.852 178.349 177.300 0.328 0.000 1.220 34 P CA 0.540 63.774 63.100 0.224 0.000 0.768 34 P CB 0.298 32.107 31.700 0.182 0.000 0.848 35 G N 2.176 111.133 108.800 0.262 0.000 2.179 35 G HA2 -0.282 3.684 3.960 0.009 0.000 0.260 35 G HA3 -0.282 3.684 3.960 0.009 0.000 0.260 35 G C -0.088 174.989 174.900 0.296 0.000 0.977 35 G CA -0.430 44.859 45.100 0.315 0.000 0.641 35 G HN 0.523 nan 8.290 nan 0.000 0.533 36 F N 1.343 121.233 119.950 -0.100 0.000 2.438 36 F HA 0.652 5.183 4.527 0.007 0.000 0.356 36 F C 1.044 176.588 175.800 -0.426 0.000 1.099 36 F CA -1.179 56.398 58.000 -0.704 0.000 1.185 36 F CB 0.721 39.242 39.000 -0.798 0.000 1.115 36 F HN -0.068 nan 8.300 nan 0.000 0.526 37 L N 5.428 126.025 121.223 -1.044 0.000 2.766 37 L HA 0.480 4.826 4.340 0.009 0.000 0.242 37 L C 0.727 177.045 176.870 -0.919 0.000 1.136 37 L CA 0.283 54.678 54.840 -0.741 0.000 0.933 37 L CB -0.485 41.352 42.059 -0.370 0.000 1.241 37 L HN 0.932 nan 8.230 nan 0.000 0.522 38 G N 0.823 108.581 108.800 -1.737 0.000 2.371 38 G HA2 0.056 4.021 3.960 0.009 0.000 0.663 38 G HA3 0.056 4.021 3.960 0.009 0.000 0.663 38 G C -1.401 173.344 174.900 -0.259 0.000 1.311 38 G CA -0.390 44.135 45.100 -0.958 0.000 0.985 38 G HN 0.062 nan 8.290 nan 0.000 0.566 39 F N -1.694 118.219 119.950 -0.062 0.000 2.713 39 F HA 0.872 5.408 4.527 0.015 0.000 0.311 39 F C -1.156 174.714 175.800 0.117 0.000 1.141 39 F CA -1.189 56.897 58.000 0.144 0.000 0.939 39 F CB 1.515 40.671 39.000 0.261 0.000 1.325 39 F HN 0.660 nan 8.300 nan 0.000 0.453 40 Q N 2.146 121.989 119.800 0.072 0.000 2.394 40 Q HA 0.641 4.987 4.340 0.009 0.000 0.273 40 Q C -1.809 174.233 176.000 0.070 0.000 1.089 40 Q CA -0.835 54.895 55.803 -0.121 0.000 0.812 40 Q CB 2.639 31.384 28.738 0.012 0.000 1.353 40 Q HN 0.805 nan 8.270 nan 0.000 0.438 41 L N 2.331 123.530 121.223 -0.041 0.000 2.272 41 L HA 0.547 4.892 4.340 0.009 0.000 0.289 41 L C -1.747 175.155 176.870 0.054 0.000 1.032 41 L CA -0.163 54.717 54.840 0.067 0.000 0.810 41 L CB 0.612 42.659 42.059 -0.020 0.000 1.205 41 L HN 0.588 nan 8.230 nan 0.000 0.422 42 L N 5.725 127.003 121.223 0.091 0.000 2.305 42 L HA 0.553 4.898 4.340 0.009 0.000 0.284 42 L C 0.062 176.841 176.870 -0.151 0.000 1.013 42 L CA -0.648 54.186 54.840 -0.011 0.000 0.819 42 L CB 1.418 43.478 42.059 0.003 0.000 1.227 42 L HN 0.649 nan 8.230 nan 0.000 0.417 43 R N 5.568 125.909 120.500 -0.264 0.000 2.298 43 R HA 0.355 4.701 4.340 0.009 0.000 0.310 43 R C -2.301 173.679 176.300 -0.533 0.000 1.068 43 R CA -1.299 54.406 56.100 -0.657 0.000 0.957 43 R CB 1.035 31.145 30.300 -0.316 0.000 1.003 43 R HN 0.320 nan 8.270 nan 0.000 0.454 44 P HA 0.042 nan 4.420 nan 0.000 0.276 44 P C -0.152 176.984 177.300 -0.274 0.000 1.235 44 P CA -0.209 62.647 63.100 -0.407 0.000 0.772 44 P CB 1.574 33.054 31.700 -0.366 0.000 0.871 45 V N 2.609 122.397 119.914 -0.210 0.000 3.219 45 V HA 0.222 4.348 4.120 0.009 0.000 0.240 45 V C 0.827 176.854 176.094 -0.113 0.000 1.222 45 V CA 1.027 63.242 62.300 -0.143 0.000 1.181 45 V CB -0.146 31.603 31.823 -0.124 0.000 0.941 45 V HN 0.579 nan 8.190 nan 0.000 0.471 46 K N -1.312 119.016 120.400 -0.121 0.000 2.557 46 K HA 0.488 4.813 4.320 0.009 0.000 0.261 46 K C 0.392 176.932 176.600 -0.099 0.000 0.932 46 K CA 0.330 56.562 56.287 -0.091 0.000 0.829 46 K CB 1.767 34.224 32.500 -0.072 0.000 1.358 46 K HN 0.231 nan 8.250 nan 0.000 0.430 47 G N 1.467 110.223 108.800 -0.074 0.000 2.234 47 G HA2 -0.223 3.742 3.960 0.009 0.000 0.260 47 G HA3 -0.223 3.742 3.960 0.009 0.000 0.260 47 G C -0.233 174.626 174.900 -0.069 0.000 0.987 47 G CA 0.726 45.788 45.100 -0.062 0.000 0.625 47 G HN 0.511 nan 8.290 nan 0.000 0.532 48 E N -0.165 119.972 120.200 -0.106 0.000 2.331 48 E HA 0.540 4.896 4.350 0.009 0.000 0.275 48 E C 0.745 177.286 176.600 -0.098 0.000 0.895 48 E CA -0.420 55.913 56.400 -0.111 0.000 0.753 48 E CB 1.213 30.750 29.700 -0.273 0.000 1.216 48 E HN 0.180 nan 8.360 nan 0.000 0.434 49 E N 2.550 122.729 120.200 -0.034 0.000 2.473 49 E HA 0.157 4.512 4.350 0.009 0.000 0.204 49 E C -0.064 176.548 176.600 0.020 0.000 0.994 49 E CA 0.020 56.410 56.400 -0.017 0.000 0.945 49 E CB 0.466 30.179 29.700 0.021 0.000 0.990 49 E HN 0.268 nan 8.360 nan 0.000 0.493 50 R N 0.445 120.982 120.500 0.060 0.000 2.459 50 R HA 0.346 4.692 4.340 0.009 0.000 0.281 50 R C -0.533 175.859 176.300 0.153 0.000 1.050 50 R CA -0.618 55.595 56.100 0.188 0.000 1.055 50 R CB 0.711 31.197 30.300 0.310 0.000 1.045 50 R HN 0.028 nan 8.270 nan 0.000 0.495 51 Y N 1.288 121.653 120.300 0.108 0.000 2.411 51 Y HA 0.047 4.601 4.550 0.007 0.000 0.333 51 Y C 0.069 176.168 175.900 0.332 0.000 1.186 51 Y CA 0.352 58.510 58.100 0.096 0.000 1.381 51 Y CB 0.500 38.964 38.460 0.006 0.000 1.273 51 Y HN 0.309 nan 8.280 nan 0.000 0.546 52 F N 1.975 121.986 119.950 0.101 0.000 2.444 52 F HA 0.357 4.898 4.527 0.022 0.000 0.342 52 F C -0.461 175.406 175.800 0.111 0.000 1.121 52 F CA -1.655 56.402 58.000 0.094 0.000 0.997 52 F CB 1.258 40.290 39.000 0.052 0.000 1.130 52 F HN 0.020 nan 8.300 nan 0.000 0.454 53 V N 5.454 125.528 119.914 0.267 0.000 2.288 53 V HA 0.243 4.368 4.120 0.009 0.000 0.266 53 V C -0.221 176.027 176.094 0.256 0.000 1.048 53 V CA -0.634 61.833 62.300 0.278 0.000 0.842 53 V CB 0.948 32.933 31.823 0.269 0.000 1.064 53 V HN 0.415 nan 8.190 nan 0.000 0.472 54 V N 5.200 125.280 119.914 0.277 0.000 2.353 54 V HA 0.367 4.492 4.120 0.009 0.000 0.264 54 V C 0.698 176.855 176.094 0.106 0.000 1.049 54 V CA -0.196 62.179 62.300 0.126 0.000 0.896 54 V CB 1.253 33.145 31.823 0.115 0.000 1.025 54 V HN 0.945 nan 8.190 nan 0.000 0.475 55 T N 1.558 116.138 114.554 0.043 0.000 2.895 55 T HA 0.690 5.046 4.350 0.009 0.000 0.283 55 T C -0.671 173.912 174.700 -0.196 0.000 1.014 55 T CA -0.704 61.468 62.100 0.121 0.000 1.037 55 T CB 1.435 70.556 68.868 0.421 0.000 1.006 55 T HN 0.637 nan 8.240 nan 0.000 0.468 56 H N 0.469 119.441 119.070 -0.164 0.000 2.529 56 H HA 0.622 5.186 4.556 0.014 0.000 0.348 56 H C -1.279 173.742 175.328 -0.511 0.000 1.079 56 H CA -0.384 55.536 56.048 -0.213 0.000 1.198 56 H CB 1.167 30.774 29.762 -0.259 0.000 1.521 56 H HN 0.658 nan 8.280 nan 0.000 0.514 57 W N 0.827 122.198 121.300 0.119 0.000 3.033 57 W HA 0.331 5.020 4.660 0.048 0.000 0.336 57 W C 0.840 177.418 176.519 0.099 0.000 1.173 57 W CA -0.637 56.789 57.345 0.135 0.000 1.185 57 W CB 1.228 30.806 29.460 0.197 0.000 1.425 57 W HN 0.653 nan 8.180 nan 0.000 0.536 58 E N 0.702 121.095 120.200 0.321 0.000 2.150 58 E HA -0.074 4.282 4.350 0.009 0.000 0.193 58 E C 0.508 177.236 176.600 0.213 0.000 0.985 58 E CA 1.219 57.744 56.400 0.209 0.000 0.814 58 E CB 0.190 29.991 29.700 0.169 0.000 0.752 58 E HN 0.320 nan 8.360 nan 0.000 0.466 59 S N -0.757 115.106 115.700 0.272 0.000 2.579 59 S HA 0.155 4.631 4.470 0.009 0.000 0.272 59 S C 0.066 174.789 174.600 0.204 0.000 1.141 59 S CA -0.769 57.549 58.200 0.197 0.000 0.843 59 S CB 1.955 65.245 63.200 0.150 0.000 1.122 59 S HN -0.062 nan 8.310 nan 0.000 0.468 60 D N 0.696 121.180 120.400 0.140 0.000 2.149 60 D HA -0.150 4.495 4.640 0.009 0.000 0.198 60 D C 1.495 177.867 176.300 0.120 0.000 0.990 60 D CA 1.939 56.014 54.000 0.126 0.000 0.839 60 D CB -0.024 40.828 40.800 0.087 0.000 0.948 60 D HN 0.701 nan 8.370 nan 0.000 0.460 61 E N -0.552 119.705 120.200 0.094 0.000 2.110 61 E HA -0.167 4.189 4.350 0.009 0.000 0.193 61 E C 2.054 178.683 176.600 0.049 0.000 0.988 61 E CA 0.894 57.329 56.400 0.059 0.000 0.804 61 E CB -0.132 29.603 29.700 0.059 0.000 0.745 61 E HN 0.409 nan 8.360 nan 0.000 0.458 62 A N 0.734 123.621 122.820 0.111 0.000 1.898 62 A HA -0.167 4.159 4.320 0.009 0.000 0.216 62 A C 1.926 179.463 177.584 -0.079 0.000 1.181 62 A CA 0.936 53.064 52.037 0.152 0.000 0.620 62 A CB -0.639 18.587 19.000 0.376 0.000 0.819 62 A HN 0.373 nan 8.150 nan 0.000 0.442 63 F N 0.833 120.519 119.950 -0.439 0.000 2.102 63 F HA -0.204 4.289 4.527 -0.056 0.000 0.298 63 F C 2.415 177.951 175.800 -0.441 0.000 1.105 63 F CA 2.187 59.551 58.000 -1.060 0.000 1.239 63 F CB -0.285 38.118 39.000 -0.995 0.000 0.991 63 F HN 0.206 nan 8.300 nan 0.000 0.474 64 Q N 0.711 120.276 119.800 -0.391 0.000 2.124 64 Q HA -0.149 4.196 4.340 0.009 0.000 0.202 64 Q C 2.526 178.321 176.000 -0.342 0.000 0.977 64 Q CA 1.455 57.012 55.803 -0.410 0.000 0.850 64 Q CB -1.098 27.561 28.738 -0.133 0.000 0.901 64 Q HN 0.582 nan 8.270 nan 0.000 0.429 65 A N 0.139 122.838 122.820 -0.201 0.000 1.902 65 A HA -0.186 4.140 4.320 0.009 0.000 0.217 65 A C 1.878 179.397 177.584 -0.109 0.000 1.181 65 A CA 1.383 53.355 52.037 -0.108 0.000 0.623 65 A CB -1.020 17.974 19.000 -0.009 0.000 0.818 65 A HN 0.549 nan 8.150 nan 0.000 0.443 66 W N 0.547 121.635 121.300 -0.355 0.000 2.378 66 W HA -0.031 4.628 4.660 -0.000 0.000 0.313 66 W C 2.437 178.733 176.519 -0.371 0.000 1.197 66 W CA 2.091 59.254 57.345 -0.304 0.000 1.304 66 W CB -0.374 28.901 29.460 -0.307 0.000 1.148 66 W HN 0.320 nan 8.180 nan 0.000 0.494 67 A N 0.790 123.197 122.820 -0.687 0.000 1.978 67 A HA -0.234 4.091 4.320 0.009 0.000 0.220 67 A C 1.690 178.910 177.584 -0.606 0.000 1.170 67 A CA 1.995 53.495 52.037 -0.894 0.000 0.636 67 A CB -0.887 17.475 19.000 -1.063 0.000 0.810 67 A HN 0.512 nan 8.150 nan 0.000 0.448 68 N N -0.752 117.679 118.700 -0.449 0.000 2.373 68 N HA 0.072 4.818 4.740 0.009 0.000 0.181 68 N C 1.286 176.644 175.510 -0.254 0.000 1.082 68 N CA 1.050 53.921 53.050 -0.299 0.000 0.885 68 N CB 0.209 38.566 38.487 -0.216 0.000 0.977 68 N HN 0.471 nan 8.380 nan 0.000 0.462 69 G N 1.526 110.158 108.800 -0.281 0.000 2.560 69 G HA2 0.119 4.085 3.960 0.009 0.000 0.212 69 G HA3 0.119 4.085 3.960 0.009 0.000 0.212 69 G C -1.394 173.374 174.900 -0.221 0.000 2.038 69 G CA -0.012 44.973 45.100 -0.192 0.000 0.728 69 G HN 0.015 nan 8.290 nan 0.000 0.784 70 P HA -0.029 nan 4.420 nan 0.000 0.216 70 P C 2.001 179.110 177.300 -0.318 0.000 1.150 70 P CA 2.162 65.159 63.100 -0.172 0.000 0.837 70 P CB -0.115 31.568 31.700 -0.029 0.000 0.786 71 A N -0.671 121.722 122.820 -0.711 0.000 1.902 71 A HA -0.168 4.158 4.320 0.009 0.000 0.217 71 A C 2.243 179.647 177.584 -0.301 0.000 1.181 71 A CA 1.452 52.997 52.037 -0.820 0.000 0.623 71 A CB -1.506 16.530 19.000 -1.606 0.000 0.818 71 A HN 0.138 nan 8.150 nan 0.000 0.443 72 I N -0.483 119.935 120.570 -0.254 0.000 2.233 72 I HA -0.193 3.983 4.170 0.009 0.000 0.243 72 I C 2.926 179.064 176.117 0.036 0.000 1.093 72 I CA 0.932 62.187 61.300 -0.075 0.000 1.380 72 I CB -0.345 37.555 38.000 -0.167 0.000 1.067 72 I HN 0.324 nan 8.210 nan 0.000 0.413 73 A N 0.840 123.629 122.820 -0.052 0.000 2.024 73 A HA -0.120 4.206 4.320 0.009 0.000 0.220 73 A C 2.373 179.962 177.584 0.007 0.000 1.164 73 A CA 1.655 53.676 52.037 -0.027 0.000 0.643 73 A CB -0.698 18.272 19.000 -0.049 0.000 0.806 73 A HN 0.436 nan 8.150 nan 0.000 0.451 74 A N -1.414 121.400 122.820 -0.010 0.000 2.239 74 A HA 0.017 4.342 4.320 0.009 0.000 0.209 74 A C 1.562 179.151 177.584 0.009 0.000 1.171 74 A CA 1.294 53.319 52.037 -0.021 0.000 0.768 74 A CB -0.777 18.174 19.000 -0.080 0.000 0.790 74 A HN 0.681 nan 8.150 nan 0.000 0.478 75 H N -0.378 118.703 119.070 0.017 0.000 2.525 75 H HA 0.411 4.972 4.556 0.008 0.000 0.275 75 H C 1.372 176.733 175.328 0.056 0.000 0.984 75 H CA 0.462 56.552 56.048 0.070 0.000 1.264 75 H CB 0.072 29.831 29.762 -0.006 0.000 1.432 75 H HN 0.497 nan 8.280 nan 0.000 0.549 76 A N 0.194 123.058 122.820 0.073 0.000 2.445 76 A HA 0.434 4.760 4.320 0.009 0.000 0.242 76 A C 1.530 179.011 177.584 -0.173 0.000 1.075 76 A CA 0.451 52.474 52.037 -0.023 0.000 0.777 76 A CB -0.489 18.485 19.000 -0.043 0.000 1.013 76 A HN 0.641 nan 8.150 nan 0.000 0.493 77 G N 0.722 109.431 108.800 -0.152 0.000 2.143 77 G HA2 -0.192 3.773 3.960 0.009 0.000 0.249 77 G HA3 -0.192 3.773 3.960 0.009 0.000 0.249 77 G C -0.076 174.632 174.900 -0.321 0.000 0.981 77 G CA 0.783 45.741 45.100 -0.236 0.000 0.665 77 G HN 1.240 nan 8.290 nan 0.000 0.528 78 H N -0.936 118.140 119.070 0.011 0.000 2.717 78 H HA 0.839 5.399 4.556 0.008 0.000 0.366 78 H C 0.216 175.555 175.328 0.019 0.000 1.132 78 H CA -0.102 55.952 56.048 0.011 0.000 1.180 78 H CB 1.504 31.266 29.762 0.000 0.000 1.678 78 H HN 0.667 nan 8.280 nan 0.000 0.537 79 R N 1.132 121.724 120.500 0.153 0.000 2.538 79 R HA 0.809 5.154 4.340 0.009 0.000 0.292 79 R C -1.553 174.785 176.300 0.064 0.000 1.008 79 R CA -0.386 55.767 56.100 0.088 0.000 0.896 79 R CB 1.012 31.345 30.300 0.054 0.000 1.187 79 R HN 0.864 nan 8.270 nan 0.000 0.440 80 A N 1.527 124.376 122.820 0.048 0.000 2.475 80 A HA 0.668 4.994 4.320 0.009 0.000 0.301 80 A C -0.974 176.626 177.584 0.027 0.000 1.059 80 A CA -0.851 51.202 52.037 0.026 0.000 0.710 80 A CB 1.804 20.808 19.000 0.008 0.000 1.288 80 A HN 0.757 nan 8.150 nan 0.000 0.408 81 N N 3.111 121.824 118.700 0.021 0.000 2.399 81 N HA 0.296 5.042 4.740 0.009 0.000 0.259 81 N C -2.175 173.349 175.510 0.023 0.000 1.160 81 N CA -1.301 51.761 53.050 0.021 0.000 0.946 81 N CB 0.382 38.879 38.487 0.017 0.000 1.156 81 N HN 0.458 nan 8.380 nan 0.000 0.489 82 P HA -0.030 nan 4.420 nan 0.000 0.267 82 P C 1.014 178.335 177.300 0.035 0.000 1.205 82 P CA -0.224 62.897 63.100 0.034 0.000 0.765 82 P CB 0.815 32.539 31.700 0.039 0.000 0.828 83 V N 0.667 120.605 119.914 0.040 0.000 2.878 83 V HA 0.152 4.278 4.120 0.009 0.000 0.250 83 V C 1.123 177.242 176.094 0.042 0.000 1.075 83 V CA 0.730 63.052 62.300 0.036 0.000 1.096 83 V CB -1.427 30.414 31.823 0.030 0.000 0.724 83 V HN 0.596 nan 8.190 nan 0.000 0.467 84 A N 1.801 124.654 122.820 0.055 0.000 2.483 84 A HA 0.420 4.745 4.320 0.009 0.000 0.238 84 A C 1.148 178.766 177.584 0.056 0.000 1.070 84 A CA 0.750 52.825 52.037 0.064 0.000 0.770 84 A CB -0.015 19.038 19.000 0.089 0.000 1.008 84 A HN 0.871 nan 8.150 nan 0.000 0.497 85 T N -1.149 113.440 114.554 0.059 0.000 3.182 85 T HA 0.556 4.912 4.350 0.009 0.000 0.277 85 T C 0.435 175.165 174.700 0.049 0.000 1.013 85 T CA 0.374 62.503 62.100 0.049 0.000 0.900 85 T CB -0.312 68.583 68.868 0.045 0.000 1.098 85 T HN 2.115 nan 8.240 nan 0.000 0.543 86 G N -0.171 108.664 108.800 0.059 0.000 2.340 86 G HA2 0.617 4.583 3.960 0.009 0.000 0.300 86 G HA3 0.617 4.583 3.960 0.009 0.000 0.300 86 G C -1.854 173.089 174.900 0.071 0.000 1.488 86 G CA -0.274 44.859 45.100 0.055 0.000 0.878 86 G HN 0.844 nan 8.290 nan 0.000 0.618 87 A N -0.409 122.449 122.820 0.062 0.000 2.604 87 A HA 0.935 5.260 4.320 0.009 0.000 0.295 87 A C -0.562 177.052 177.584 0.048 0.000 1.067 87 A CA -0.174 51.906 52.037 0.072 0.000 0.683 87 A CB 1.660 20.709 19.000 0.082 0.000 1.281 87 A HN 1.692 nan 8.150 nan 0.000 0.407 88 S N 0.451 116.174 115.700 0.039 0.000 2.594 88 S HA 0.551 5.027 4.470 0.009 0.000 0.296 88 S C -1.100 173.491 174.600 -0.016 0.000 1.124 88 S CA -0.436 57.770 58.200 0.009 0.000 1.011 88 S CB 1.380 64.582 63.200 0.004 0.000 1.016 88 S HN 1.017 nan 8.310 nan 0.000 0.485 89 L N 4.947 126.160 121.223 -0.018 0.000 2.281 89 L HA 0.552 4.897 4.340 0.009 0.000 0.285 89 L C -1.290 175.516 176.870 -0.107 0.000 1.074 89 L CA -0.072 54.747 54.840 -0.036 0.000 0.817 89 L CB -0.027 42.039 42.059 0.012 0.000 1.168 89 L HN 0.584 nan 8.230 nan 0.000 0.434 90 L N 5.534 126.666 121.223 -0.151 0.000 2.313 90 L HA 0.576 4.922 4.340 0.009 0.000 0.283 90 L C -0.271 176.401 176.870 -0.330 0.000 1.013 90 L CA -0.512 54.179 54.840 -0.248 0.000 0.816 90 L CB 1.344 43.324 42.059 -0.132 0.000 1.236 90 L HN 0.578 nan 8.230 nan 0.000 0.419 91 E N 3.377 123.238 120.200 -0.566 0.000 2.222 91 E HA 0.697 5.053 4.350 0.009 0.000 0.267 91 E C -1.467 174.765 176.600 -0.614 0.000 0.884 91 E CA -0.547 55.594 56.400 -0.431 0.000 0.764 91 E CB 2.461 31.992 29.700 -0.282 0.000 1.169 91 E HN 0.269 nan 8.360 nan 0.000 0.413 92 F N 0.384 120.286 119.950 -0.080 0.000 2.643 92 F HA 0.361 4.902 4.527 0.025 0.000 0.314 92 F C 0.014 175.803 175.800 -0.019 0.000 1.096 92 F CA -0.952 57.024 58.000 -0.040 0.000 0.953 92 F CB 1.926 40.907 39.000 -0.030 0.000 1.345 92 F HN 0.266 nan 8.300 nan 0.000 0.468 93 E N 0.607 120.941 120.200 0.224 0.000 2.183 93 E HA 0.538 4.894 4.350 0.009 0.000 0.271 93 E C -1.374 175.304 176.600 0.130 0.000 0.919 93 E CA -0.948 55.537 56.400 0.141 0.000 0.781 93 E CB 2.543 32.299 29.700 0.094 0.000 1.140 93 E HN 0.228 nan 8.360 nan 0.000 0.402 94 V N 3.922 123.896 119.914 0.100 0.000 2.455 94 V HA -0.010 4.115 4.120 0.009 0.000 0.273 94 V C 0.960 177.087 176.094 0.054 0.000 1.045 94 V CA 0.075 62.418 62.300 0.071 0.000 0.976 94 V CB 1.096 32.961 31.823 0.069 0.000 0.993 94 V HN 0.645 nan 8.190 nan 0.000 0.475 95 V N 5.640 125.580 119.914 0.042 0.000 2.500 95 V HA 0.150 4.276 4.120 0.009 0.000 0.243 95 V C 0.308 176.416 176.094 0.023 0.000 1.039 95 V CA 1.152 63.472 62.300 0.034 0.000 1.053 95 V CB 0.016 31.859 31.823 0.033 0.000 0.695 95 V HN 0.800 nan 8.190 nan 0.000 0.463 96 L N -2.238 118.994 121.223 0.015 0.000 2.518 96 L HA 0.878 5.224 4.340 0.009 0.000 0.257 96 L C -1.700 175.170 176.870 0.000 0.000 0.980 96 L CA -0.555 54.289 54.840 0.007 0.000 0.837 96 L CB 2.202 44.263 42.059 0.003 0.000 1.410 96 L HN -0.077 nan 8.230 nan 0.000 0.410 97 D N 1.646 122.043 120.400 -0.006 0.000 2.375 97 D HA 0.511 5.157 4.640 0.009 0.000 0.241 97 D C -1.201 175.087 176.300 -0.021 0.000 1.361 97 D CA -0.105 53.886 54.000 -0.015 0.000 0.995 97 D CB 1.897 42.687 40.800 -0.017 0.000 1.312 97 D HN 0.813 nan 8.370 nan 0.000 0.576 98 V N 1.201 121.101 119.914 -0.022 0.000 2.850 98 V HA 1.044 5.170 4.120 0.009 0.000 0.315 98 V C 0.865 176.941 176.094 -0.030 0.000 1.064 98 V CA -0.446 61.840 62.300 -0.023 0.000 0.979 98 V CB 1.474 33.285 31.823 -0.019 0.000 1.039 98 V HN 0.402 nan 8.190 nan 0.000 0.452 99 G N 0.000 108.781 108.800 -0.031 0.000 5.446 99 G HA2 0.000 3.966 3.960 0.009 0.000 0.244 99 G HA3 0.000 3.966 3.960 0.009 0.000 0.244 99 G CA 0.000 45.079 45.100 -0.035 0.000 0.502 99 G HN 0.000 nan 8.290 nan 0.000 0.925