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 1sfh_1_B DATA FIRST_RESID 1 DATA SEQUENCE DKATIPSESP FAAAEVADGA IVVDIAKMKY ETPELHVKVG DTVTWINREA DATA SEQUENCE MPHNVHFVAG VLGEAALKGP MMKKEQAYSL TFTEAGTYDY HCTFHPFMRG DATA SEQUENCE KVVVE 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.258 176.300 -0.071 0.000 2.045 1 D CA 0.000 53.965 54.000 -0.059 0.000 0.868 1 D CB 0.000 40.743 40.800 -0.095 0.000 0.688 2 K N -0.365 119.967 120.400 -0.112 0.000 2.358 2 K HA 0.616 4.936 4.320 0.001 0.000 0.197 2 K C 0.100 176.530 176.600 -0.283 0.000 1.025 2 K CA 0.009 56.211 56.287 -0.141 0.000 1.104 2 K CB 1.248 33.685 32.500 -0.105 0.000 0.855 2 K HN 0.372 nan 8.250 nan 0.000 0.531 3 A N 1.021 123.642 122.820 -0.331 0.000 2.604 3 A HA 0.476 4.797 4.320 0.001 0.000 0.295 3 A C -0.739 176.641 177.584 -0.341 0.000 1.067 3 A CA -0.763 50.993 52.037 -0.468 0.000 0.683 3 A CB 1.260 19.767 19.000 -0.823 0.000 1.281 3 A HN 0.080 nan 8.150 nan 0.000 0.407 4 T N -1.070 113.291 114.554 -0.322 0.000 2.912 4 T HA 0.765 5.115 4.350 0.001 0.000 0.288 4 T C -0.525 174.023 174.700 -0.254 0.000 1.030 4 T CA -0.501 61.461 62.100 -0.231 0.000 1.020 4 T CB 1.065 69.836 68.868 -0.162 0.000 1.056 4 T HN 0.531 nan 8.240 nan 0.000 0.480 5 I N 3.338 123.795 120.570 -0.187 0.000 2.371 5 I HA 0.288 4.459 4.170 0.001 0.000 0.282 5 I C -1.470 174.573 176.117 -0.123 0.000 1.031 5 I CA -2.301 58.897 61.300 -0.170 0.000 1.180 5 I CB 1.836 39.775 38.000 -0.102 0.000 1.336 5 I HN 0.556 nan 8.210 nan 0.000 0.467 6 P HA -0.035 nan 4.420 nan 0.000 0.221 6 P C 0.356 177.623 177.300 -0.056 0.000 1.150 6 P CA 0.824 63.866 63.100 -0.097 0.000 0.800 6 P CB 0.383 32.018 31.700 -0.108 0.000 0.787 7 S N -1.535 114.147 115.700 -0.029 0.000 2.533 7 S HA 0.236 4.706 4.470 0.001 0.000 0.271 7 S C 0.116 174.798 174.600 0.137 0.000 1.143 7 S CA -0.582 57.645 58.200 0.045 0.000 0.891 7 S CB 1.307 64.551 63.200 0.074 0.000 1.105 7 S HN -0.143 nan 8.310 nan 0.000 0.468 8 E N 1.145 121.421 120.200 0.127 0.000 2.481 8 E HA 0.156 4.506 4.350 0.001 0.000 0.195 8 E C -0.109 176.594 176.600 0.172 0.000 1.047 8 E CA 0.246 56.739 56.400 0.154 0.000 0.867 8 E CB 0.421 30.161 29.700 0.067 0.000 0.858 8 E HN 0.421 nan 8.360 nan 0.000 0.513 9 S N 1.594 117.406 115.700 0.187 0.000 2.549 9 S HA 0.372 4.842 4.470 0.001 0.000 0.297 9 S C -2.340 172.427 174.600 0.279 0.000 1.115 9 S CA -1.483 56.817 58.200 0.167 0.000 1.059 9 S CB 1.440 64.715 63.200 0.124 0.000 1.046 9 S HN -0.029 nan 8.310 nan 0.000 0.506 10 P HA 0.429 nan 4.420 nan 0.000 0.274 10 P C -0.908 176.547 177.300 0.259 0.000 1.256 10 P CA -0.452 62.777 63.100 0.215 0.000 0.795 10 P CB 0.238 31.984 31.700 0.077 0.000 1.038 11 F N -2.418 117.604 119.950 0.121 0.000 2.640 11 F HA 0.813 5.340 4.527 0.001 0.000 0.324 11 F C -0.714 175.132 175.800 0.077 0.000 1.077 11 F CA -1.964 56.085 58.000 0.082 0.000 0.965 11 F CB 0.521 39.561 39.000 0.066 0.000 1.351 11 F HN 0.344 nan 8.300 nan 0.000 0.487 12 A N 0.837 123.838 122.820 0.301 0.000 2.454 12 A HA 0.545 4.865 4.320 0.001 0.000 0.260 12 A C 1.118 178.807 177.584 0.174 0.000 1.106 12 A CA 0.026 52.160 52.037 0.162 0.000 0.780 12 A CB -0.022 19.068 19.000 0.151 0.000 1.044 12 A HN 1.457 nan 8.150 nan 0.000 0.498 13 A N 2.823 125.665 122.820 0.037 0.000 2.070 13 A HA 0.144 4.465 4.320 0.001 0.000 0.220 13 A C 2.207 179.859 177.584 0.114 0.000 1.159 13 A CA 1.930 53.988 52.037 0.035 0.000 0.656 13 A CB -0.638 18.362 19.000 0.000 0.000 0.800 13 A HN 1.674 nan 8.150 nan 0.000 0.453 14 A N -0.007 122.877 122.820 0.107 0.000 2.070 14 A HA -0.133 4.187 4.320 0.001 0.000 0.220 14 A C 1.706 179.360 177.584 0.116 0.000 1.159 14 A CA 1.438 53.531 52.037 0.094 0.000 0.656 14 A CB -0.389 18.654 19.000 0.071 0.000 0.800 14 A HN 0.673 nan 8.150 nan 0.000 0.453 15 E N -0.307 119.999 120.200 0.176 0.000 2.478 15 E HA 0.120 4.470 4.350 0.001 0.000 0.194 15 E C -0.215 176.486 176.600 0.168 0.000 1.045 15 E CA -0.343 56.147 56.400 0.151 0.000 0.868 15 E CB 0.086 29.875 29.700 0.148 0.000 0.885 15 E HN 0.345 nan 8.360 nan 0.000 0.505 16 V N 2.311 122.373 119.914 0.247 0.000 2.694 16 V HA -0.007 4.113 4.120 0.001 0.000 0.306 16 V C 0.578 176.735 176.094 0.105 0.000 1.054 16 V CA 0.022 62.460 62.300 0.231 0.000 1.161 16 V CB 0.666 32.613 31.823 0.206 0.000 0.916 16 V HN 0.197 nan 8.190 nan 0.000 0.490 17 A N 4.353 127.213 122.820 0.068 0.000 2.388 17 A HA 0.309 4.629 4.320 0.001 0.000 0.257 17 A C 0.144 177.745 177.584 0.030 0.000 1.095 17 A CA -0.647 51.407 52.037 0.029 0.000 0.791 17 A CB -0.014 18.989 19.000 0.004 0.000 1.029 17 A HN 0.858 nan 8.150 nan 0.000 0.489 18 D N 1.016 121.428 120.400 0.020 0.000 2.533 18 D HA 0.343 4.983 4.640 0.001 0.000 0.236 18 D C 1.395 177.702 176.300 0.011 0.000 1.137 18 D CA 2.089 56.098 54.000 0.016 0.000 0.867 18 D CB 0.558 41.365 40.800 0.011 0.000 1.170 18 D HN 1.093 nan 8.370 nan 0.000 0.474 19 G N 1.344 110.151 108.800 0.011 0.000 2.199 19 G HA2 -0.231 3.729 3.960 0.001 0.000 0.254 19 G HA3 -0.231 3.729 3.960 0.001 0.000 0.254 19 G C 0.552 175.455 174.900 0.005 0.000 0.982 19 G CA 0.289 45.393 45.100 0.006 0.000 0.632 19 G HN 0.892 nan 8.290 nan 0.000 0.529 20 A N 0.269 123.095 122.820 0.011 0.000 2.511 20 A HA 0.591 4.912 4.320 0.001 0.000 0.242 20 A C 0.732 178.312 177.584 -0.006 0.000 1.069 20 A CA 0.172 52.215 52.037 0.009 0.000 0.763 20 A CB 0.126 19.146 19.000 0.033 0.000 1.001 20 A HN 0.848 nan 8.150 nan 0.000 0.498 21 I N 2.443 123.000 120.570 -0.023 0.000 2.533 21 I HA 0.192 4.362 4.170 0.001 0.000 0.284 21 I C -0.219 175.842 176.117 -0.094 0.000 1.109 21 I CA 0.364 61.632 61.300 -0.053 0.000 1.412 21 I CB 0.583 38.547 38.000 -0.060 0.000 1.396 21 I HN 0.285 nan 8.210 nan 0.000 0.543 22 V N 7.120 126.972 119.914 -0.103 0.000 2.789 22 V HA 0.410 4.530 4.120 0.001 0.000 0.311 22 V C -0.333 175.657 176.094 -0.173 0.000 1.073 22 V CA -0.715 61.507 62.300 -0.130 0.000 0.921 22 V CB 2.432 34.230 31.823 -0.042 0.000 1.009 22 V HN 0.342 nan 8.190 nan 0.000 0.426 23 V N 3.239 122.990 119.914 -0.271 0.000 2.350 23 V HA 0.402 4.523 4.120 0.001 0.000 0.285 23 V C -0.407 175.715 176.094 0.047 0.000 1.014 23 V CA -0.713 61.491 62.300 -0.159 0.000 0.831 23 V CB 1.405 33.011 31.823 -0.362 0.000 1.000 23 V HN 0.829 nan 8.190 nan 0.000 0.433 24 D N 4.491 124.948 120.400 0.095 0.000 2.339 24 D HA 0.490 5.131 4.640 0.001 0.000 0.245 24 D C -0.243 176.171 176.300 0.189 0.000 1.115 24 D CA 0.122 54.200 54.000 0.130 0.000 0.917 24 D CB 2.238 43.088 40.800 0.083 0.000 1.192 24 D HN 0.351 nan 8.370 nan 0.000 0.428 25 I N 0.781 121.451 120.570 0.166 0.000 2.418 25 I HA 0.604 4.774 4.170 0.001 0.000 0.287 25 I C -0.212 175.929 176.117 0.040 0.000 1.008 25 I CA -0.599 60.750 61.300 0.082 0.000 1.104 25 I CB 1.757 39.801 38.000 0.073 0.000 1.264 25 I HN 0.294 nan 8.210 nan 0.000 0.438 26 A N 4.751 127.564 122.820 -0.012 0.000 2.605 26 A HA 0.574 4.894 4.320 0.001 0.000 0.294 26 A C -0.333 177.248 177.584 -0.005 0.000 1.062 26 A CA -0.755 51.295 52.037 0.021 0.000 0.682 26 A CB 1.298 20.321 19.000 0.038 0.000 1.278 26 A HN 0.699 nan 8.150 nan 0.000 0.410 27 K N 1.735 122.147 120.400 0.020 0.000 3.077 27 K HA -0.180 4.141 4.320 0.001 0.000 0.264 27 K C 0.055 176.652 176.600 -0.006 0.000 1.008 27 K CA 0.932 57.226 56.287 0.012 0.000 0.740 27 K CB -1.362 31.144 32.500 0.011 0.000 1.273 27 K HN 1.348 nan 8.250 nan 0.000 0.477 28 M N -2.651 116.933 119.600 -0.027 0.000 2.653 28 M HA -0.214 4.267 4.480 0.001 0.000 0.203 28 M C -0.442 175.772 176.300 -0.143 0.000 0.502 28 M CA 1.716 56.974 55.300 -0.069 0.000 0.601 28 M CB -2.073 30.569 32.600 0.070 0.000 2.228 28 M HN 0.364 nan 8.290 nan 0.000 0.711 29 K N -0.832 119.432 120.400 -0.227 0.000 2.532 29 K HA 0.606 4.926 4.320 0.001 0.000 0.265 29 K C -1.002 175.457 176.600 -0.235 0.000 0.948 29 K CA -0.793 55.379 56.287 -0.192 0.000 0.842 29 K CB 1.644 34.128 32.500 -0.027 0.000 1.392 29 K HN -0.099 nan 8.250 nan 0.000 0.436 30 Y N 1.855 122.178 120.300 0.039 0.000 2.436 30 Y HA 0.020 4.571 4.550 0.001 0.000 0.336 30 Y C 1.269 177.230 175.900 0.101 0.000 1.049 30 Y CA 0.027 58.206 58.100 0.132 0.000 1.294 30 Y CB 0.461 39.069 38.460 0.247 0.000 1.179 30 Y HN 0.651 nan 8.280 nan 0.000 0.520 31 E N 1.233 121.564 120.200 0.220 0.000 2.358 31 E HA -0.035 4.315 4.350 0.001 0.000 0.195 31 E C -0.056 176.618 176.600 0.125 0.000 1.010 31 E CA 0.820 57.297 56.400 0.128 0.000 0.856 31 E CB 0.216 29.971 29.700 0.092 0.000 0.795 31 E HN 0.515 nan 8.360 nan 0.000 0.504 32 T N 2.345 116.993 114.554 0.157 0.000 3.331 32 T HA 0.131 4.482 4.350 0.001 0.000 0.381 32 T C -2.065 172.732 174.700 0.162 0.000 1.656 32 T CA -1.183 60.988 62.100 0.119 0.000 1.453 32 T CB 1.309 70.221 68.868 0.074 0.000 1.066 32 T HN 0.040 nan 8.240 nan 0.000 0.655 33 P HA 0.058 nan 4.420 nan 0.000 0.236 33 P C 0.181 177.534 177.300 0.088 0.000 1.177 33 P CA 0.557 63.742 63.100 0.142 0.000 0.773 33 P CB 0.692 32.463 31.700 0.119 0.000 0.878 34 E N 0.217 120.479 120.200 0.104 0.000 2.255 34 E HA 0.427 4.777 4.350 0.001 0.000 0.256 34 E C -1.704 174.994 176.600 0.164 0.000 0.887 34 E CA -0.907 55.563 56.400 0.117 0.000 0.782 34 E CB 0.966 30.745 29.700 0.131 0.000 1.214 34 E HN -0.140 nan 8.360 nan 0.000 0.417 35 L N 4.907 126.208 121.223 0.131 0.000 2.341 35 L HA 0.408 4.748 4.340 0.001 0.000 0.278 35 L C -1.337 175.577 176.870 0.074 0.000 1.005 35 L CA -0.470 54.436 54.840 0.110 0.000 0.818 35 L CB 1.433 43.506 42.059 0.023 0.000 1.259 35 L HN 0.617 nan 8.230 nan 0.000 0.418 36 H N 5.098 124.150 119.070 -0.029 0.000 2.551 36 H HA 0.604 5.161 4.556 0.001 0.000 0.321 36 H C -0.530 174.776 175.328 -0.037 0.000 1.028 36 H CA -0.507 55.522 56.048 -0.031 0.000 1.215 36 H CB 1.629 31.380 29.762 -0.019 0.000 1.414 36 H HN 0.580 nan 8.280 nan 0.000 0.480 37 V N 0.500 120.415 119.914 0.001 0.000 3.164 37 V HA 0.588 4.709 4.120 0.001 0.000 0.313 37 V C -0.579 175.522 176.094 0.012 0.000 1.188 37 V CA -1.107 61.192 62.300 -0.002 0.000 1.058 37 V CB 2.530 34.330 31.823 -0.040 0.000 1.110 37 V HN 0.399 nan 8.190 nan 0.000 0.453 38 K N 0.605 121.021 120.400 0.027 0.000 2.156 38 K HA 0.630 4.951 4.320 0.001 0.000 0.250 38 K C -0.646 175.990 176.600 0.060 0.000 0.955 38 K CA -0.861 55.449 56.287 0.039 0.000 0.855 38 K CB 2.077 34.597 32.500 0.034 0.000 1.101 38 K HN 0.629 nan 8.250 nan 0.000 0.434 39 V N 1.470 121.423 119.914 0.065 0.000 2.644 39 V HA 0.075 4.196 4.120 0.001 0.000 0.305 39 V C 1.529 177.660 176.094 0.062 0.000 1.053 39 V CA 1.934 64.281 62.300 0.079 0.000 1.186 39 V CB -0.087 31.775 31.823 0.064 0.000 0.895 39 V HN 1.071 nan 8.190 nan 0.000 0.490 40 G N 3.647 112.488 108.800 0.069 0.000 2.194 40 G HA2 -0.180 3.781 3.960 0.001 0.000 0.236 40 G HA3 -0.180 3.781 3.960 0.001 0.000 0.236 40 G C -0.079 174.848 174.900 0.045 0.000 0.987 40 G CA 0.018 45.142 45.100 0.040 0.000 0.635 40 G HN 0.674 nan 8.290 nan 0.000 0.520 41 D N 1.355 121.801 120.400 0.077 0.000 2.345 41 D HA 0.521 5.162 4.640 0.001 0.000 0.247 41 D C 0.545 176.908 176.300 0.105 0.000 1.108 41 D CA 0.615 54.658 54.000 0.073 0.000 0.894 41 D CB 1.095 41.934 40.800 0.064 0.000 1.203 41 D HN 0.090 nan 8.370 nan 0.000 0.430 42 T N 1.109 115.695 114.554 0.053 0.000 2.837 42 T HA 0.440 4.790 4.350 0.001 0.000 0.285 42 T C -0.014 174.704 174.700 0.031 0.000 0.984 42 T CA -0.609 61.514 62.100 0.037 0.000 1.049 42 T CB 1.178 70.041 68.868 -0.008 0.000 0.947 42 T HN -0.033 nan 8.240 nan 0.000 0.472 43 V N 3.274 123.209 119.914 0.035 0.000 2.555 43 V HA 0.523 4.644 4.120 0.001 0.000 0.302 43 V C 0.121 176.103 176.094 -0.186 0.000 1.038 43 V CA -0.753 61.459 62.300 -0.146 0.000 0.887 43 V CB 2.077 33.743 31.823 -0.262 0.000 0.991 43 V HN 0.961 nan 8.190 nan 0.000 0.434 44 T N 4.286 118.709 114.554 -0.219 0.000 2.786 44 T HA 0.391 4.741 4.350 0.001 0.000 0.283 44 T C -0.613 174.003 174.700 -0.140 0.000 0.992 44 T CA -0.277 61.803 62.100 -0.032 0.000 0.954 44 T CB 0.649 69.576 68.868 0.099 0.000 0.934 44 T HN 0.547 nan 8.240 nan 0.000 0.440 45 W N 3.650 125.002 121.300 0.086 0.000 2.316 45 W HA 0.560 5.221 4.660 0.001 0.000 0.321 45 W C -0.267 176.290 176.519 0.062 0.000 1.203 45 W CA -0.832 56.578 57.345 0.108 0.000 1.214 45 W CB 0.664 30.218 29.460 0.157 0.000 1.169 45 W HN 0.419 nan 8.180 nan 0.000 0.561 46 I N 3.271 123.985 120.570 0.240 0.000 2.478 46 I HA 0.056 4.227 4.170 0.001 0.000 0.287 46 I C -0.060 176.154 176.117 0.161 0.000 1.042 46 I CA -0.823 60.553 61.300 0.126 0.000 1.067 46 I CB 1.616 39.650 38.000 0.057 0.000 1.233 46 I HN 0.230 nan 8.210 nan 0.000 0.431 47 N N 5.609 124.397 118.700 0.147 0.000 2.430 47 N HA 0.190 4.931 4.740 0.001 0.000 0.265 47 N C 0.550 176.125 175.510 0.107 0.000 1.100 47 N CA -0.064 53.083 53.050 0.162 0.000 0.961 47 N CB 0.939 39.532 38.487 0.176 0.000 1.075 47 N HN 0.386 nan 8.380 nan 0.000 0.478 48 R N 1.635 122.198 120.500 0.105 0.000 2.362 48 R HA 0.128 4.469 4.340 0.001 0.000 0.227 48 R C -0.123 176.216 176.300 0.064 0.000 0.905 48 R CA 0.146 56.289 56.100 0.072 0.000 1.067 48 R CB -0.179 30.159 30.300 0.063 0.000 1.078 48 R HN 0.762 nan 8.270 nan 0.000 0.516 49 E N -1.821 118.428 120.200 0.081 0.000 2.378 49 E HA 0.615 4.965 4.350 0.001 0.000 0.265 49 E C 0.032 176.653 176.600 0.035 0.000 0.932 49 E CA -0.530 55.907 56.400 0.060 0.000 0.795 49 E CB 1.172 30.920 29.700 0.079 0.000 1.296 49 E HN -0.185 nan 8.360 nan 0.000 0.438 50 A N 1.089 123.914 122.820 0.008 0.000 1.930 50 A HA -0.079 4.242 4.320 0.001 0.000 0.217 50 A C 1.271 178.814 177.584 -0.068 0.000 1.175 50 A CA 1.054 53.077 52.037 -0.023 0.000 0.627 50 A CB -0.528 18.458 19.000 -0.023 0.000 0.815 50 A HN 0.648 nan 8.150 nan 0.000 0.443 51 M N 1.148 120.699 119.600 -0.082 0.000 2.284 51 M HA 0.190 4.670 4.480 0.001 0.000 0.351 51 M C -2.679 173.393 176.300 -0.379 0.000 1.443 51 M CA -2.306 52.873 55.300 -0.200 0.000 1.031 51 M CB 0.007 32.494 32.600 -0.188 0.000 1.893 51 M HN -0.077 nan 8.290 nan 0.000 0.456 52 P HA 0.251 nan 4.420 nan 0.000 0.274 52 P C -1.262 175.703 177.300 -0.558 0.000 1.231 52 P CA 0.105 62.961 63.100 -0.407 0.000 0.790 52 P CB 0.664 32.091 31.700 -0.455 0.000 0.951 53 H N 0.670 119.818 119.070 0.129 0.000 2.990 53 H HA 0.436 4.992 4.556 0.001 0.000 0.343 53 H C -0.193 175.318 175.328 0.305 0.000 1.270 53 H CA -0.412 55.818 56.048 0.304 0.000 1.118 53 H CB 2.086 31.955 29.762 0.179 0.000 1.861 53 H HN 0.495 nan 8.280 nan 0.000 0.544 54 N N -0.437 118.473 118.700 0.350 0.000 3.278 54 N HA 0.394 5.135 4.740 0.001 0.000 0.307 54 N C -1.074 174.437 175.510 0.001 0.000 1.551 54 N CA -0.577 52.513 53.050 0.066 0.000 0.794 54 N CB 1.279 39.700 38.487 -0.110 0.000 1.770 54 N HN 0.351 nan 8.380 nan 0.000 0.612 55 V N -3.041 116.729 119.914 -0.241 0.000 2.680 55 V HA 0.655 4.776 4.120 0.001 0.000 0.309 55 V C -0.920 174.997 176.094 -0.295 0.000 1.052 55 V CA -0.579 61.486 62.300 -0.393 0.000 0.908 55 V CB 1.155 32.381 31.823 -0.995 0.000 1.001 55 V HN 0.976 nan 8.190 nan 0.000 0.431 56 H N 3.894 122.661 119.070 -0.506 0.000 3.018 56 H HA 0.654 5.210 4.556 0.000 0.000 0.334 56 H C -2.050 173.001 175.328 -0.461 0.000 0.983 56 H CA -0.858 54.915 56.048 -0.459 0.000 1.363 56 H CB 1.535 30.886 29.762 -0.686 0.000 1.668 56 H HN 0.680 nan 8.280 nan 0.000 0.513 57 F N 5.410 125.446 119.950 0.143 0.000 2.427 57 F HA 0.238 4.765 4.527 0.001 0.000 0.346 57 F C 0.393 176.326 175.800 0.221 0.000 1.120 57 F CA -0.826 57.271 58.000 0.161 0.000 1.033 57 F CB 1.316 40.388 39.000 0.119 0.000 1.126 57 F HN 0.295 nan 8.300 nan 0.000 0.462 58 V N 1.080 121.179 119.914 0.308 0.000 3.319 58 V HA 0.708 4.828 4.120 0.001 0.000 0.303 58 V C 0.601 176.821 176.094 0.210 0.000 1.094 58 V CA -1.207 61.240 62.300 0.245 0.000 1.106 58 V CB 0.412 32.323 31.823 0.146 0.000 1.099 58 V HN 0.953 nan 8.190 nan 0.000 0.476 59 A N 1.899 124.814 122.820 0.157 0.000 2.565 59 A HA 0.494 4.814 4.320 0.001 0.000 0.237 59 A C 1.562 179.212 177.584 0.109 0.000 1.053 59 A CA 0.657 52.761 52.037 0.112 0.000 0.755 59 A CB -0.857 18.192 19.000 0.082 0.000 0.980 59 A HN 2.811 nan 8.150 nan 0.000 0.506 60 G N 0.882 109.741 108.800 0.098 0.000 2.234 60 G HA2 -0.258 3.703 3.960 0.001 0.000 0.235 60 G HA3 -0.258 3.703 3.960 0.001 0.000 0.235 60 G C 0.926 175.908 174.900 0.136 0.000 0.997 60 G CA 0.586 45.745 45.100 0.098 0.000 0.623 60 G HN 1.191 nan 8.290 nan 0.000 0.514 61 V N 0.995 121.020 119.914 0.185 0.000 2.302 61 V HA 0.156 4.277 4.120 0.001 0.000 0.243 61 V C 2.533 178.782 176.094 0.258 0.000 1.036 61 V CA 2.104 64.578 62.300 0.288 0.000 1.020 61 V CB -0.303 31.756 31.823 0.394 0.000 0.657 61 V HN 0.371 nan 8.190 nan 0.000 0.453 62 L N -0.628 120.644 121.223 0.081 0.000 2.607 62 L HA 0.524 4.864 4.340 0.001 0.000 0.228 62 L C 0.834 177.654 176.870 -0.083 0.000 1.123 62 L CA 0.622 55.384 54.840 -0.130 0.000 0.890 62 L CB 0.020 41.874 42.059 -0.342 0.000 1.103 62 L HN 0.521 nan 8.230 nan 0.000 0.468 63 G N -0.492 108.308 108.800 0.000 0.000 2.343 63 G HA2 -0.074 3.886 3.960 0.001 0.000 0.289 63 G HA3 -0.074 3.886 3.960 0.001 0.000 0.289 63 G C -0.063 174.851 174.900 0.024 0.000 1.295 63 G CA -0.171 44.929 45.100 -0.000 0.000 0.869 63 G HN -0.056 nan 8.290 nan 0.000 0.522 64 E N -0.317 119.892 120.200 0.016 0.000 2.058 64 E HA 0.090 4.440 4.350 0.001 0.000 0.194 64 E C 1.586 178.203 176.600 0.028 0.000 0.997 64 E CA 1.321 57.735 56.400 0.024 0.000 0.801 64 E CB -0.176 29.532 29.700 0.014 0.000 0.746 64 E HN 0.915 nan 8.360 nan 0.000 0.450 65 A N 0.570 123.399 122.820 0.015 0.000 2.371 65 A HA 0.522 4.843 4.320 0.001 0.000 0.257 65 A C 0.096 177.701 177.584 0.035 0.000 1.089 65 A CA 0.199 52.246 52.037 0.016 0.000 0.794 65 A CB 0.637 19.634 19.000 -0.005 0.000 1.029 65 A HN 0.379 nan 8.150 nan 0.000 0.488 66 A N 0.577 123.428 122.820 0.052 0.000 2.448 66 A HA 0.448 4.768 4.320 0.001 0.000 0.239 66 A C -0.196 177.408 177.584 0.033 0.000 1.080 66 A CA -0.038 52.053 52.037 0.089 0.000 0.779 66 A CB -0.003 19.066 19.000 0.115 0.000 1.026 66 A HN 1.526 nan 8.150 nan 0.000 0.499 67 L N 1.278 122.544 121.223 0.072 0.000 2.318 67 L HA 0.429 4.769 4.340 0.001 0.000 0.277 67 L C -0.454 176.369 176.870 -0.078 0.000 1.008 67 L CA -0.077 54.767 54.840 0.006 0.000 0.846 67 L CB 0.889 42.954 42.059 0.009 0.000 1.220 67 L HN 0.612 nan 8.230 nan 0.000 0.423 68 K N 4.618 124.865 120.400 -0.254 0.000 2.300 68 K HA 0.524 4.844 4.320 0.001 0.000 0.264 68 K C 0.430 176.829 176.600 -0.335 0.000 1.083 68 K CA -0.477 55.520 56.287 -0.483 0.000 0.958 68 K CB 1.012 33.173 32.500 -0.565 0.000 1.318 68 K HN 0.825 nan 8.250 nan 0.000 0.448 69 G N 3.756 112.350 108.800 -0.343 0.000 2.614 69 G HA2 0.108 4.069 3.960 0.001 0.000 0.239 69 G HA3 0.108 4.069 3.960 0.001 0.000 0.239 69 G C -2.116 172.501 174.900 -0.472 0.000 1.240 69 G CA -0.833 43.958 45.100 -0.515 0.000 0.842 69 G HN 0.302 nan 8.290 nan 0.000 0.584 70 P HA 0.090 nan 4.420 nan 0.000 0.272 70 P C 0.150 177.347 177.300 -0.171 0.000 1.223 70 P CA -0.430 62.502 63.100 -0.281 0.000 0.784 70 P CB 0.795 32.358 31.700 -0.229 0.000 0.923 71 M N 2.757 122.354 119.600 -0.005 0.000 2.251 71 M HA 0.073 4.553 4.480 0.001 0.000 0.343 71 M C -0.472 175.848 176.300 0.034 0.000 1.245 71 M CA 0.919 56.293 55.300 0.122 0.000 1.061 71 M CB -0.264 32.430 32.600 0.156 0.000 1.723 71 M HN 0.255 nan 8.290 nan 0.000 0.449 72 M N 5.850 125.487 119.600 0.062 0.000 2.114 72 M HA 0.392 4.872 4.480 0.001 0.000 0.332 72 M C -0.481 175.831 176.300 0.021 0.000 1.014 72 M CA -0.517 54.810 55.300 0.044 0.000 0.956 72 M CB 1.652 34.306 32.600 0.090 0.000 1.551 72 M HN 0.590 nan 8.290 nan 0.000 0.427 73 K N 1.371 121.767 120.400 -0.006 0.000 2.155 73 K HA 0.317 4.637 4.320 0.001 0.000 0.237 73 K C 0.008 176.610 176.600 0.003 0.000 1.040 73 K CA -0.787 55.486 56.287 -0.025 0.000 0.912 73 K CB 0.673 33.155 32.500 -0.030 0.000 1.137 73 K HN 0.486 nan 8.250 nan 0.000 0.498 74 K N 1.808 122.207 120.400 -0.002 0.000 2.511 74 K HA -0.149 4.171 4.320 0.001 0.000 0.280 74 K C -0.452 176.158 176.600 0.018 0.000 1.008 74 K CA 0.699 56.996 56.287 0.017 0.000 1.050 74 K CB 0.225 32.730 32.500 0.009 0.000 0.889 74 K HN 0.482 nan 8.250 nan 0.000 0.484 75 E N 1.272 121.487 120.200 0.026 0.000 2.637 75 E HA -0.256 4.095 4.350 0.001 0.000 0.265 75 E C -0.948 175.649 176.600 -0.004 0.000 1.073 75 E CA 1.049 57.460 56.400 0.017 0.000 0.778 75 E CB -1.124 28.590 29.700 0.022 0.000 1.362 75 E HN 0.686 nan 8.360 nan 0.000 0.413 76 Q N -0.799 118.994 119.800 -0.013 0.000 2.301 76 Q HA 0.752 5.092 4.340 0.001 0.000 0.267 76 Q C -0.258 175.672 176.000 -0.116 0.000 1.035 76 Q CA -0.208 55.558 55.803 -0.062 0.000 0.856 76 Q CB 2.269 30.994 28.738 -0.021 0.000 1.337 76 Q HN 0.216 nan 8.270 nan 0.000 0.450 77 A N 1.595 124.210 122.820 -0.341 0.000 2.469 77 A HA 0.761 5.081 4.320 0.001 0.000 0.299 77 A C -2.055 175.306 177.584 -0.371 0.000 1.098 77 A CA -0.447 51.300 52.037 -0.483 0.000 0.737 77 A CB 1.487 19.879 19.000 -1.013 0.000 1.312 77 A HN 0.675 nan 8.150 nan 0.000 0.414 78 Y N 0.355 120.562 120.300 -0.156 0.000 2.442 78 Y HA 0.578 5.128 4.550 0.001 0.000 0.330 78 Y C -0.759 175.330 175.900 0.315 0.000 1.100 78 Y CA -0.452 57.714 58.100 0.110 0.000 1.034 78 Y CB 1.968 40.489 38.460 0.102 0.000 1.285 78 Y HN 0.663 nan 8.280 nan 0.000 0.440 79 S N 5.824 121.383 115.700 -0.236 0.000 2.532 79 S HA 0.840 5.310 4.470 0.001 0.000 0.301 79 S C -1.311 173.068 174.600 -0.369 0.000 1.083 79 S CA -0.768 57.368 58.200 -0.107 0.000 1.025 79 S CB 1.513 64.740 63.200 0.044 0.000 1.056 79 S HN 0.593 nan 8.310 nan 0.000 0.494 80 L N 1.456 122.607 121.223 -0.119 0.000 2.409 80 L HA 0.577 4.917 4.340 0.001 0.000 0.262 80 L C -0.682 176.022 176.870 -0.277 0.000 0.992 80 L CA -0.640 54.038 54.840 -0.271 0.000 0.817 80 L CB 2.625 44.491 42.059 -0.321 0.000 1.350 80 L HN 0.526 nan 8.230 nan 0.000 0.411 81 T N 1.576 115.897 114.554 -0.387 0.000 2.770 81 T HA 0.537 4.887 4.350 0.001 0.000 0.283 81 T C -0.676 173.764 174.700 -0.433 0.000 0.988 81 T CA -0.255 61.686 62.100 -0.265 0.000 0.957 81 T CB 0.519 69.290 68.868 -0.160 0.000 0.930 81 T HN 0.090 nan 8.240 nan 0.000 0.443 82 F N 2.581 122.470 119.950 -0.103 0.000 2.411 82 F HA 0.334 4.862 4.527 0.000 0.000 0.355 82 F C 1.802 177.554 175.800 -0.080 0.000 1.117 82 F CA -0.661 57.262 58.000 -0.128 0.000 1.139 82 F CB 1.360 40.315 39.000 -0.074 0.000 1.120 82 F HN 0.624 nan 8.300 nan 0.000 0.493 83 T N -1.558 113.004 114.554 0.013 0.000 3.044 83 T HA 0.223 4.574 4.350 0.001 0.000 0.260 83 T C 0.026 174.760 174.700 0.056 0.000 1.019 83 T CA -0.265 61.845 62.100 0.017 0.000 0.921 83 T CB -0.057 68.786 68.868 -0.042 0.000 1.053 83 T HN 0.592 nan 8.240 nan 0.000 0.533 84 E N 0.659 120.928 120.200 0.114 0.000 2.308 84 E HA 0.635 4.985 4.350 0.001 0.000 0.275 84 E C -0.934 175.813 176.600 0.245 0.000 0.890 84 E CA -1.004 55.486 56.400 0.150 0.000 0.754 84 E CB 2.013 31.801 29.700 0.146 0.000 1.207 84 E HN 0.305 nan 8.360 nan 0.000 0.426 85 A N 2.508 125.429 122.820 0.169 0.000 2.511 85 A HA 0.607 4.928 4.320 0.001 0.000 0.242 85 A C 0.578 178.230 177.584 0.114 0.000 1.069 85 A CA 1.040 53.156 52.037 0.132 0.000 0.763 85 A CB 0.085 19.123 19.000 0.063 0.000 1.001 85 A HN 0.839 nan 8.150 nan 0.000 0.498 86 G N 0.034 108.826 108.800 -0.013 0.000 2.343 86 G HA2 0.469 4.430 3.960 0.001 0.000 0.289 86 G HA3 0.469 4.430 3.960 0.001 0.000 0.289 86 G C -0.880 173.683 174.900 -0.561 0.000 1.295 86 G CA -0.127 44.791 45.100 -0.302 0.000 0.869 86 G HN 0.948 nan 8.290 nan 0.000 0.522 87 T N 0.693 114.822 114.554 -0.708 0.000 2.812 87 T HA 0.625 4.975 4.350 0.001 0.000 0.282 87 T C -1.590 172.740 174.700 -0.617 0.000 0.990 87 T CA -0.053 61.733 62.100 -0.524 0.000 0.960 87 T CB 0.962 69.680 68.868 -0.249 0.000 0.948 87 T HN 0.405 nan 8.240 nan 0.000 0.438 88 Y N 1.829 122.205 120.300 0.127 0.000 2.376 88 Y HA 0.353 4.903 4.550 0.000 0.000 0.326 88 Y C 0.254 176.370 175.900 0.360 0.000 0.970 88 Y CA -1.355 56.929 58.100 0.306 0.000 1.248 88 Y CB 0.815 39.546 38.460 0.451 0.000 1.117 88 Y HN 0.519 nan 8.280 nan 0.000 0.476 89 D N 2.967 123.564 120.400 0.329 0.000 2.264 89 D HA 0.277 4.917 4.640 0.001 0.000 0.249 89 D C -0.543 175.770 176.300 0.021 0.000 1.070 89 D CA 0.176 54.244 54.000 0.114 0.000 0.912 89 D CB 1.517 42.336 40.800 0.031 0.000 1.193 89 D HN 0.568 nan 8.370 nan 0.000 0.427 90 Y N -1.750 118.352 120.300 -0.330 0.000 2.625 90 Y HA 0.549 5.099 4.550 0.000 0.000 0.338 90 Y C -0.544 175.174 175.900 -0.304 0.000 1.123 90 Y CA -1.083 56.613 58.100 -0.673 0.000 1.046 90 Y CB 1.471 39.002 38.460 -1.548 0.000 1.299 90 Y HN 0.463 nan 8.280 nan 0.000 0.464 91 H N -0.376 118.585 119.070 -0.181 0.000 2.960 91 H HA 0.575 5.131 4.556 0.000 0.000 0.338 91 H C -1.425 173.951 175.328 0.079 0.000 1.261 91 H CA -1.281 54.734 56.048 -0.055 0.000 1.136 91 H CB 1.586 31.266 29.762 -0.137 0.000 1.875 91 H HN 1.062 nan 8.280 nan 0.000 0.550 92 C N 2.119 121.518 119.300 0.164 0.000 2.307 92 C HA 0.259 4.720 4.460 0.001 0.000 0.340 92 C C 1.809 176.792 174.990 -0.012 0.000 1.275 92 C CA 0.296 59.357 59.018 0.072 0.000 1.811 92 C CB -0.362 27.467 27.740 0.148 0.000 2.372 92 C HN 0.881 nan 8.230 nan 0.000 0.531 93 T N 4.618 119.037 114.554 -0.225 0.000 2.720 93 T HA -0.137 4.214 4.350 0.001 0.000 0.268 93 T C 1.228 175.720 174.700 -0.346 0.000 1.037 93 T CA 2.066 64.021 62.100 -0.242 0.000 1.144 93 T CB -0.272 68.296 68.868 -0.499 0.000 0.864 93 T HN 0.809 nan 8.240 nan 0.000 0.444 94 F N 0.441 120.270 119.950 -0.201 0.000 2.234 94 F HA 0.035 4.562 4.527 0.000 0.000 0.299 94 F C 1.064 176.479 175.800 -0.642 0.000 1.087 94 F CA 0.606 58.314 58.000 -0.486 0.000 1.340 94 F CB -0.237 38.299 39.000 -0.773 0.000 1.031 94 F HN 0.281 nan 8.300 nan 0.000 0.500 95 H N -1.226 117.851 119.070 0.011 0.000 2.448 95 H HA 0.224 4.780 4.556 0.000 0.000 0.237 95 H C -2.205 172.819 175.328 -0.508 0.000 1.391 95 H CA -1.768 54.059 56.048 -0.368 0.000 1.477 95 H CB 0.448 29.872 29.762 -0.564 0.000 1.520 95 H HN -0.153 nan 8.280 nan 0.000 0.502 96 P HA -0.164 nan 4.420 nan 0.000 0.228 96 P C 1.106 178.353 177.300 -0.089 0.000 1.151 96 P CA 0.756 63.804 63.100 -0.088 0.000 0.770 96 P CB -0.128 31.497 31.700 -0.125 0.000 0.786 97 F N -2.427 117.563 119.950 0.067 0.000 2.451 97 F HA 0.093 4.620 4.527 0.000 0.000 0.299 97 F C 0.883 176.714 175.800 0.051 0.000 1.101 97 F CA -0.032 57.990 58.000 0.038 0.000 1.436 97 F CB -1.629 37.392 39.000 0.034 0.000 1.074 97 F HN -0.230 nan 8.300 nan 0.000 0.553 98 M N 2.501 121.964 119.600 -0.228 0.000 2.194 98 M HA 0.294 4.775 4.480 0.001 0.000 0.347 98 M C -0.359 176.029 176.300 0.147 0.000 1.439 98 M CA 0.747 56.002 55.300 -0.076 0.000 1.131 98 M CB 0.599 33.007 32.600 -0.319 0.000 1.733 98 M HN 0.095 nan 8.290 nan 0.000 0.467 99 R N 1.636 122.239 120.500 0.172 0.000 2.744 99 R HA 0.847 5.187 4.340 0.001 0.000 0.279 99 R C -0.346 175.898 176.300 -0.093 0.000 0.977 99 R CA -0.842 55.274 56.100 0.027 0.000 0.906 99 R CB 2.439 32.723 30.300 -0.026 0.000 1.197 99 R HN 0.840 nan 8.270 nan 0.000 0.463 100 G N 0.854 109.230 108.800 -0.707 0.000 2.708 100 G HA2 0.608 4.569 3.960 0.001 0.000 0.289 100 G HA3 0.608 4.569 3.960 0.001 0.000 0.289 100 G C -1.672 172.707 174.900 -0.868 0.000 1.416 100 G CA -0.777 43.797 45.100 -0.876 0.000 0.829 100 G HN 0.527 nan 8.290 nan 0.000 0.480 101 K N -1.390 118.843 120.400 -0.278 0.000 2.532 101 K HA 0.720 5.041 4.320 0.001 0.000 0.265 101 K C -1.817 174.912 176.600 0.215 0.000 0.948 101 K CA -0.902 55.404 56.287 0.033 0.000 0.842 101 K CB 2.404 34.893 32.500 -0.019 0.000 1.392 101 K HN 0.356 nan 8.250 nan 0.000 0.436 102 V N 1.950 122.012 119.914 0.247 0.000 2.409 102 V HA 0.325 4.445 4.120 0.001 0.000 0.291 102 V C -0.670 175.362 176.094 -0.103 0.000 1.020 102 V CA -0.873 61.435 62.300 0.014 0.000 0.848 102 V CB 1.580 33.261 31.823 -0.238 0.000 0.990 102 V HN 0.590 nan 8.190 nan 0.000 0.430 103 V N 5.880 125.639 119.914 -0.259 0.000 2.370 103 V HA 0.450 4.570 4.120 0.001 0.000 0.279 103 V C -0.117 175.833 176.094 -0.241 0.000 1.029 103 V CA -0.488 61.605 62.300 -0.345 0.000 0.870 103 V CB 1.682 33.083 31.823 -0.702 0.000 0.984 103 V HN 0.619 nan 8.190 nan 0.000 0.451 104 V N 5.312 125.158 119.914 -0.113 0.000 2.384 104 V HA 0.507 4.627 4.120 0.001 0.000 0.287 104 V C -0.050 176.049 176.094 0.009 0.000 1.020 104 V CA -0.596 61.698 62.300 -0.011 0.000 0.850 104 V CB 1.544 33.454 31.823 0.145 0.000 0.987 104 V HN 0.979 nan 8.190 nan 0.000 0.436 105 E N 0.000 120.211 120.200 0.018 0.000 2.725 105 E HA 0.000 4.350 4.350 0.001 0.000 0.291 105 E CA 0.000 56.416 56.400 0.027 0.000 0.976 105 E CB 0.000 29.721 29.700 0.034 0.000 0.812 105 E HN 0.000 nan 8.360 nan 0.000 0.440