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 2gc4_1_C DATA FIRST_RESID 1 DATA SEQUENCE DKATIPSESP FAAAEVADGA IVVDIAKMKY ETPELHVKVG DTVTWINREA DATA SEQUENCE MPHNVHFVAG VLGEAALKGP MMKKEQAYSL TFTEAGTYDY HCTPHPFMRG 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 0.000 176.251 176.300 -0.081 0.000 2.045 1 D CA 0.000 53.958 54.000 -0.070 0.000 0.868 1 D CB 0.000 40.779 40.800 -0.034 0.000 0.688 2 K N 0.325 120.652 120.400 -0.121 0.000 2.374 2 K HA 0.663 4.985 4.320 0.003 0.000 0.196 2 K C -0.225 176.204 176.600 -0.285 0.000 1.023 2 K CA 0.470 56.677 56.287 -0.134 0.000 1.103 2 K CB 1.667 34.106 32.500 -0.102 0.000 0.848 2 K HN 0.173 nan 8.250 nan 0.000 0.528 3 A N 0.802 123.411 122.820 -0.352 0.000 2.594 3 A HA 0.399 4.720 4.320 0.003 0.000 0.296 3 A C -0.665 176.699 177.584 -0.368 0.000 1.061 3 A CA -0.837 50.896 52.037 -0.505 0.000 0.689 3 A CB 1.105 19.527 19.000 -0.963 0.000 1.280 3 A HN 0.082 nan 8.150 nan 0.000 0.406 4 T N -1.207 113.151 114.554 -0.326 0.000 2.940 4 T HA 0.720 5.072 4.350 0.003 0.000 0.288 4 T C -0.612 173.942 174.700 -0.243 0.000 1.033 4 T CA -0.506 61.457 62.100 -0.228 0.000 1.033 4 T CB 1.010 69.783 68.868 -0.158 0.000 1.079 4 T HN 0.510 nan 8.240 nan 0.000 0.496 5 I N 3.491 123.954 120.570 -0.179 0.000 2.347 5 I HA 0.331 4.502 4.170 0.003 0.000 0.283 5 I C -1.611 174.427 176.117 -0.132 0.000 1.058 5 I CA -2.273 58.924 61.300 -0.170 0.000 1.202 5 I CB 0.996 38.946 38.000 -0.085 0.000 1.386 5 I HN 0.516 nan 8.210 nan 0.000 0.475 6 P HA -0.118 nan 4.420 nan 0.000 0.216 6 P C 0.211 177.451 177.300 -0.099 0.000 1.153 6 P CA 1.034 64.059 63.100 -0.125 0.000 0.858 6 P CB 0.300 31.919 31.700 -0.135 0.000 0.789 7 S N -1.685 113.980 115.700 -0.059 0.000 2.614 7 S HA 0.201 4.673 4.470 0.003 0.000 0.288 7 S C 0.568 175.263 174.600 0.159 0.000 1.137 7 S CA -0.641 57.581 58.200 0.037 0.000 0.992 7 S CB 1.084 64.330 63.200 0.076 0.000 1.026 7 S HN -0.084 nan 8.310 nan 0.000 0.486 8 E N 2.105 122.386 120.200 0.135 0.000 2.106 8 E HA 0.025 4.376 4.350 0.003 0.000 0.192 8 E C -0.013 176.714 176.600 0.212 0.000 0.984 8 E CA 0.673 57.174 56.400 0.169 0.000 0.806 8 E CB 0.258 30.005 29.700 0.078 0.000 0.750 8 E HN 0.545 nan 8.360 nan 0.000 0.458 9 S N 1.105 116.922 115.700 0.195 0.000 2.549 9 S HA 0.319 4.790 4.470 0.003 0.000 0.297 9 S C -2.437 172.335 174.600 0.286 0.000 1.115 9 S CA -1.428 56.876 58.200 0.173 0.000 1.059 9 S CB 1.676 64.942 63.200 0.110 0.000 1.046 9 S HN 0.063 nan 8.310 nan 0.000 0.506 10 P HA 0.234 nan 4.420 nan 0.000 0.269 10 P C -1.068 176.354 177.300 0.203 0.000 1.209 10 P CA -0.194 63.004 63.100 0.164 0.000 0.776 10 P CB 0.166 31.876 31.700 0.017 0.000 0.876 11 F N -0.701 119.312 119.950 0.104 0.000 2.631 11 F HA 0.779 5.307 4.527 0.002 0.000 0.328 11 F C -0.209 175.631 175.800 0.067 0.000 1.067 11 F CA -2.137 55.905 58.000 0.070 0.000 0.969 11 F CB 0.182 39.217 39.000 0.057 0.000 1.332 11 F HN 0.359 nan 8.300 nan 0.000 0.490 12 A N 0.608 123.562 122.820 0.224 0.000 2.511 12 A HA 0.485 4.806 4.320 0.003 0.000 0.242 12 A C 1.271 178.930 177.584 0.126 0.000 1.069 12 A CA 0.100 52.209 52.037 0.120 0.000 0.763 12 A CB -0.273 18.801 19.000 0.123 0.000 1.001 12 A HN 1.440 nan 8.150 nan 0.000 0.498 13 A N 2.599 125.440 122.820 0.035 0.000 2.019 13 A HA 0.128 4.450 4.320 0.003 0.000 0.219 13 A C 2.259 179.902 177.584 0.098 0.000 1.164 13 A CA 2.080 54.141 52.037 0.039 0.000 0.644 13 A CB -0.744 18.267 19.000 0.019 0.000 0.805 13 A HN 1.717 nan 8.150 nan 0.000 0.449 14 A N -0.005 122.872 122.820 0.095 0.000 2.019 14 A HA -0.145 4.177 4.320 0.003 0.000 0.219 14 A C 1.767 179.415 177.584 0.108 0.000 1.164 14 A CA 1.450 53.539 52.037 0.086 0.000 0.644 14 A CB -0.405 18.635 19.000 0.068 0.000 0.805 14 A HN 0.664 nan 8.150 nan 0.000 0.449 15 E N -0.133 120.168 120.200 0.169 0.000 2.482 15 E HA 0.066 4.417 4.350 0.003 0.000 0.196 15 E C -0.304 176.401 176.600 0.175 0.000 1.047 15 E CA -0.186 56.310 56.400 0.160 0.000 0.869 15 E CB -0.018 29.797 29.700 0.191 0.000 0.836 15 E HN 0.354 nan 8.360 nan 0.000 0.520 16 V N 2.584 122.639 119.914 0.234 0.000 2.493 16 V HA 0.023 4.144 4.120 0.003 0.000 0.292 16 V C 0.631 176.787 176.094 0.103 0.000 1.016 16 V CA -0.188 62.240 62.300 0.214 0.000 1.097 16 V CB 0.316 32.244 31.823 0.176 0.000 0.947 16 V HN 0.179 nan 8.190 nan 0.000 0.479 17 A N 4.485 127.347 122.820 0.070 0.000 2.561 17 A HA 0.079 4.400 4.320 0.003 0.000 0.234 17 A C 0.450 178.053 177.584 0.031 0.000 1.055 17 A CA -0.063 51.993 52.037 0.032 0.000 0.756 17 A CB -0.054 18.953 19.000 0.012 0.000 0.986 17 A HN 0.879 nan 8.150 nan 0.000 0.505 18 D N 1.089 121.502 120.400 0.022 0.000 2.389 18 D HA 0.384 5.026 4.640 0.003 0.000 0.247 18 D C 1.328 177.635 176.300 0.011 0.000 1.128 18 D CA 1.542 55.553 54.000 0.018 0.000 0.884 18 D CB 0.606 41.415 40.800 0.015 0.000 1.194 18 D HN 1.267 nan 8.370 nan 0.000 0.441 19 G N 2.067 110.872 108.800 0.010 0.000 2.153 19 G HA2 -0.113 3.849 3.960 0.003 0.000 0.252 19 G HA3 -0.113 3.849 3.960 0.003 0.000 0.252 19 G C 0.369 175.270 174.900 0.000 0.000 0.994 19 G CA 0.431 45.534 45.100 0.004 0.000 0.698 19 G HN 0.803 nan 8.290 nan 0.000 0.521 20 A N -0.340 122.481 122.820 0.003 0.000 2.302 20 A HA 0.752 5.074 4.320 0.003 0.000 0.285 20 A C 0.720 178.292 177.584 -0.020 0.000 1.105 20 A CA -0.538 51.497 52.037 -0.003 0.000 0.816 20 A CB 0.486 19.493 19.000 0.012 0.000 1.067 20 A HN 0.779 nan 8.150 nan 0.000 0.489 21 I N 2.039 122.586 120.570 -0.038 0.000 2.578 21 I HA 0.124 4.296 4.170 0.003 0.000 0.286 21 I C -0.555 175.494 176.117 -0.113 0.000 1.126 21 I CA 0.324 61.582 61.300 -0.070 0.000 1.380 21 I CB -0.005 37.946 38.000 -0.082 0.000 1.408 21 I HN 0.188 nan 8.210 nan 0.000 0.532 22 V N 7.599 127.452 119.914 -0.102 0.000 2.604 22 V HA 0.389 4.510 4.120 0.003 0.000 0.305 22 V C -0.111 175.901 176.094 -0.137 0.000 1.043 22 V CA -0.681 61.547 62.300 -0.121 0.000 0.888 22 V CB 2.474 34.272 31.823 -0.042 0.000 0.995 22 V HN 0.350 nan 8.190 nan 0.000 0.429 23 V N 3.830 123.618 119.914 -0.210 0.000 2.350 23 V HA 0.391 4.513 4.120 0.003 0.000 0.285 23 V C -0.403 175.737 176.094 0.077 0.000 1.014 23 V CA -0.734 61.502 62.300 -0.107 0.000 0.831 23 V CB 1.515 33.163 31.823 -0.291 0.000 1.000 23 V HN 0.831 nan 8.190 nan 0.000 0.433 24 D N 4.799 125.264 120.400 0.109 0.000 2.302 24 D HA 0.445 5.087 4.640 0.003 0.000 0.248 24 D C -0.244 176.166 176.300 0.184 0.000 1.094 24 D CA 0.098 54.177 54.000 0.132 0.000 0.897 24 D CB 2.347 43.197 40.800 0.083 0.000 1.200 24 D HN 0.336 nan 8.370 nan 0.000 0.429 25 I N 1.320 121.987 120.570 0.161 0.000 2.382 25 I HA 0.543 4.714 4.170 0.003 0.000 0.286 25 I C -0.115 176.013 176.117 0.018 0.000 1.002 25 I CA -0.467 60.873 61.300 0.066 0.000 1.135 25 I CB 1.543 39.578 38.000 0.059 0.000 1.288 25 I HN 0.295 nan 8.210 nan 0.000 0.448 26 A N 5.163 127.963 122.820 -0.034 0.000 2.604 26 A HA 0.630 4.951 4.320 0.003 0.000 0.295 26 A C -0.407 177.170 177.584 -0.011 0.000 1.067 26 A CA -0.668 51.376 52.037 0.012 0.000 0.683 26 A CB 1.359 20.381 19.000 0.037 0.000 1.281 26 A HN 0.563 nan 8.150 nan 0.000 0.407 27 K N 1.721 122.138 120.400 0.029 0.000 3.077 27 K HA -0.161 4.160 4.320 0.003 0.000 0.264 27 K C 0.201 176.803 176.600 0.004 0.000 1.008 27 K CA 1.063 57.364 56.287 0.024 0.000 0.740 27 K CB -1.482 31.028 32.500 0.016 0.000 1.273 27 K HN 1.521 nan 8.250 nan 0.000 0.477 28 M N -2.429 117.168 119.600 -0.004 0.000 2.461 28 M HA -0.269 4.213 4.480 0.003 0.000 0.203 28 M C 0.243 176.436 176.300 -0.177 0.000 0.428 28 M CA 1.940 57.212 55.300 -0.047 0.000 0.509 28 M CB -2.204 30.460 32.600 0.106 0.000 1.851 28 M HN 0.611 nan 8.290 nan 0.000 0.834 29 K N -1.903 118.324 120.400 -0.288 0.000 2.575 29 K HA 0.604 4.925 4.320 0.003 0.000 0.279 29 K C -1.392 175.028 176.600 -0.300 0.000 0.969 29 K CA -0.961 55.155 56.287 -0.285 0.000 0.868 29 K CB 1.366 33.820 32.500 -0.077 0.000 1.457 29 K HN -0.096 nan 8.250 nan 0.000 0.426 30 Y N 2.268 122.576 120.300 0.014 0.000 2.452 30 Y HA 0.120 4.671 4.550 0.002 0.000 0.348 30 Y C 1.163 177.116 175.900 0.087 0.000 0.985 30 Y CA -0.418 57.747 58.100 0.109 0.000 1.214 30 Y CB 1.065 39.651 38.460 0.209 0.000 1.136 30 Y HN 0.665 nan 8.280 nan 0.000 0.523 31 E N 1.447 121.762 120.200 0.192 0.000 2.209 31 E HA -0.113 4.239 4.350 0.003 0.000 0.196 31 E C 0.033 176.707 176.600 0.123 0.000 0.993 31 E CA 1.069 57.543 56.400 0.122 0.000 0.819 31 E CB 0.017 29.770 29.700 0.090 0.000 0.745 31 E HN 0.479 nan 8.360 nan 0.000 0.477 32 T N 2.844 117.493 114.554 0.158 0.000 3.060 32 T HA 0.161 4.513 4.350 0.003 0.000 0.367 32 T C -1.694 173.101 174.700 0.158 0.000 1.229 32 T CA -1.292 60.881 62.100 0.122 0.000 1.104 32 T CB 1.926 70.843 68.868 0.082 0.000 1.083 32 T HN -0.008 nan 8.240 nan 0.000 0.524 33 P HA -0.084 nan 4.420 nan 0.000 0.218 33 P C 0.334 177.676 177.300 0.070 0.000 1.149 33 P CA 1.053 64.219 63.100 0.110 0.000 0.817 33 P CB 0.646 32.394 31.700 0.080 0.000 0.785 34 E N -0.020 120.224 120.200 0.074 0.000 3.037 34 E HA 0.271 4.622 4.350 0.003 0.000 0.220 34 E C -0.807 175.830 176.600 0.062 0.000 1.142 34 E CA -0.561 55.867 56.400 0.046 0.000 0.888 34 E CB 0.110 29.848 29.700 0.064 0.000 1.329 34 E HN 0.066 nan 8.360 nan 0.000 0.409 35 L N 4.063 125.304 121.223 0.029 0.000 2.367 35 L HA 0.267 4.609 4.340 0.003 0.000 0.275 35 L C -0.489 176.327 176.870 -0.090 0.000 1.129 35 L CA -0.211 54.637 54.840 0.013 0.000 0.839 35 L CB 0.491 42.538 42.059 -0.019 0.000 1.133 35 L HN 0.542 nan 8.230 nan 0.000 0.453 36 H N 4.457 123.506 119.070 -0.035 0.000 2.481 36 H HA 0.496 5.053 4.556 0.003 0.000 0.333 36 H C -0.504 174.791 175.328 -0.055 0.000 1.066 36 H CA -0.406 55.616 56.048 -0.044 0.000 1.209 36 H CB 1.930 31.675 29.762 -0.028 0.000 1.445 36 H HN 0.480 nan 8.280 nan 0.000 0.488 37 V N 0.596 120.514 119.914 0.006 0.000 3.167 37 V HA 0.572 4.694 4.120 0.003 0.000 0.310 37 V C -0.657 175.443 176.094 0.009 0.000 1.207 37 V CA -1.219 61.075 62.300 -0.010 0.000 1.059 37 V CB 2.608 34.391 31.823 -0.066 0.000 1.079 37 V HN 0.723 nan 8.190 nan 0.000 0.446 38 K N 0.515 120.926 120.400 0.019 0.000 2.156 38 K HA 0.774 5.096 4.320 0.003 0.000 0.250 38 K C -0.710 175.919 176.600 0.049 0.000 0.955 38 K CA -0.809 55.498 56.287 0.033 0.000 0.855 38 K CB 1.982 34.498 32.500 0.028 0.000 1.101 38 K HN 0.534 nan 8.250 nan 0.000 0.434 39 V N 1.979 121.929 119.914 0.061 0.000 2.681 39 V HA 0.021 4.142 4.120 0.003 0.000 0.306 39 V C 1.490 177.624 176.094 0.066 0.000 1.077 39 V CA 1.960 64.308 62.300 0.081 0.000 1.224 39 V CB -0.183 31.683 31.823 0.071 0.000 0.879 39 V HN 1.195 nan 8.190 nan 0.000 0.494 40 G N 3.518 112.365 108.800 0.079 0.000 2.279 40 G HA2 -0.188 3.773 3.960 0.003 0.000 0.223 40 G HA3 -0.188 3.773 3.960 0.003 0.000 0.223 40 G C 0.024 174.954 174.900 0.051 0.000 1.015 40 G CA 0.035 45.164 45.100 0.049 0.000 0.621 40 G HN 0.663 nan 8.290 nan 0.000 0.506 41 D N 1.450 121.891 120.400 0.068 0.000 2.423 41 D HA 0.456 5.097 4.640 0.003 0.000 0.238 41 D C 0.268 176.621 176.300 0.088 0.000 1.142 41 D CA 0.925 54.960 54.000 0.058 0.000 0.884 41 D CB 0.918 41.743 40.800 0.042 0.000 1.199 41 D HN 0.122 nan 8.370 nan 0.000 0.438 42 T N 1.400 115.979 114.554 0.041 0.000 2.772 42 T HA 0.344 4.695 4.350 0.003 0.000 0.288 42 T C 0.031 174.731 174.700 0.001 0.000 0.994 42 T CA -0.614 61.503 62.100 0.028 0.000 0.951 42 T CB 1.058 69.919 68.868 -0.011 0.000 0.933 42 T HN -0.033 nan 8.240 nan 0.000 0.447 43 V N 4.045 123.963 119.914 0.007 0.000 2.509 43 V HA 0.486 4.608 4.120 0.003 0.000 0.284 43 V C 0.458 176.391 176.094 -0.269 0.000 1.047 43 V CA -0.451 61.730 62.300 -0.198 0.000 0.952 43 V CB 1.698 33.322 31.823 -0.331 0.000 0.988 43 V HN 0.904 nan 8.190 nan 0.000 0.469 44 T N 4.491 118.857 114.554 -0.313 0.000 2.812 44 T HA 0.397 4.749 4.350 0.003 0.000 0.282 44 T C -0.788 173.787 174.700 -0.209 0.000 0.990 44 T CA -0.299 61.725 62.100 -0.127 0.000 0.960 44 T CB 0.742 69.624 68.868 0.024 0.000 0.948 44 T HN 0.565 nan 8.240 nan 0.000 0.438 45 W N 3.651 124.987 121.300 0.060 0.000 2.417 45 W HA 0.618 5.281 4.660 0.004 0.000 0.317 45 W C -0.440 176.106 176.519 0.044 0.000 1.121 45 W CA -0.895 56.499 57.345 0.081 0.000 1.208 45 W CB 0.912 30.444 29.460 0.120 0.000 1.253 45 W HN 0.410 nan 8.180 nan 0.000 0.533 46 I N 3.430 124.143 120.570 0.239 0.000 2.478 46 I HA 0.064 4.235 4.170 0.003 0.000 0.287 46 I C -0.023 176.187 176.117 0.154 0.000 1.042 46 I CA -0.817 60.561 61.300 0.130 0.000 1.067 46 I CB 1.730 39.768 38.000 0.064 0.000 1.233 46 I HN 0.228 nan 8.210 nan 0.000 0.431 47 N N 5.570 124.351 118.700 0.136 0.000 2.458 47 N HA 0.199 4.940 4.740 0.003 0.000 0.270 47 N C 0.490 176.064 175.510 0.108 0.000 1.102 47 N CA -0.018 53.124 53.050 0.153 0.000 0.967 47 N CB 0.985 39.569 38.487 0.160 0.000 1.078 47 N HN 0.394 nan 8.380 nan 0.000 0.471 48 R N 1.589 122.154 120.500 0.108 0.000 2.362 48 R HA 0.133 4.475 4.340 0.003 0.000 0.227 48 R C -0.158 176.187 176.300 0.074 0.000 0.905 48 R CA 0.095 56.242 56.100 0.078 0.000 1.067 48 R CB -0.162 30.178 30.300 0.067 0.000 1.078 48 R HN 0.776 nan 8.270 nan 0.000 0.516 49 E N -1.695 118.564 120.200 0.098 0.000 2.410 49 E HA 0.604 4.955 4.350 0.003 0.000 0.269 49 E C 0.030 176.662 176.600 0.054 0.000 0.937 49 E CA -0.508 55.940 56.400 0.080 0.000 0.793 49 E CB 1.226 30.989 29.700 0.105 0.000 1.314 49 E HN -0.185 nan 8.360 nan 0.000 0.447 50 A N 1.330 124.167 122.820 0.028 0.000 1.902 50 A HA -0.116 4.206 4.320 0.003 0.000 0.217 50 A C 1.341 178.904 177.584 -0.035 0.000 1.181 50 A CA 1.349 53.387 52.037 0.002 0.000 0.623 50 A CB -0.600 18.400 19.000 0.001 0.000 0.818 50 A HN 0.674 nan 8.150 nan 0.000 0.443 51 M N 1.250 120.818 119.600 -0.052 0.000 2.390 51 M HA 0.169 4.651 4.480 0.003 0.000 0.353 51 M C -2.676 173.404 176.300 -0.367 0.000 1.623 51 M CA -1.971 53.230 55.300 -0.164 0.000 1.065 51 M CB -0.030 32.483 32.600 -0.145 0.000 2.025 51 M HN -0.082 nan 8.290 nan 0.000 0.461 52 P HA 0.173 nan 4.420 nan 0.000 0.271 52 P C -1.279 175.749 177.300 -0.454 0.000 1.216 52 P CA 0.300 63.242 63.100 -0.264 0.000 0.776 52 P CB 0.573 32.185 31.700 -0.147 0.000 0.881 53 H N 1.313 120.368 119.070 -0.024 0.000 3.008 53 H HA 0.477 5.035 4.556 0.002 0.000 0.354 53 H C -0.215 175.064 175.328 -0.082 0.000 1.252 53 H CA -0.409 55.608 56.048 -0.052 0.000 1.117 53 H CB 2.350 32.107 29.762 -0.008 0.000 1.857 53 H HN 0.500 nan 8.280 nan 0.000 0.547 54 N N -0.525 118.199 118.700 0.040 0.000 3.243 54 N HA 0.327 5.069 4.740 0.003 0.000 0.280 54 N C -1.304 174.133 175.510 -0.122 0.000 1.545 54 N CA -0.511 52.477 53.050 -0.103 0.000 0.854 54 N CB 1.639 40.006 38.487 -0.199 0.000 1.612 54 N HN 0.359 nan 8.380 nan 0.000 0.577 55 V N -2.736 116.996 119.914 -0.302 0.000 2.628 55 V HA 0.678 4.800 4.120 0.003 0.000 0.306 55 V C -0.762 175.157 176.094 -0.292 0.000 1.045 55 V CA -0.536 61.495 62.300 -0.447 0.000 0.905 55 V CB 1.287 32.504 31.823 -1.010 0.000 0.997 55 V HN 0.964 nan 8.190 nan 0.000 0.436 56 H N 3.680 122.442 119.070 -0.514 0.000 2.934 56 H HA 0.637 5.194 4.556 0.002 0.000 0.340 56 H C -2.094 173.025 175.328 -0.347 0.000 1.008 56 H CA -0.881 54.935 56.048 -0.387 0.000 1.317 56 H CB 1.595 30.993 29.762 -0.607 0.000 1.670 56 H HN 0.673 nan 8.280 nan 0.000 0.516 57 F N 5.488 125.610 119.950 0.287 0.000 2.411 57 F HA 0.217 4.745 4.527 0.002 0.000 0.352 57 F C 0.418 176.375 175.800 0.261 0.000 1.123 57 F CA -0.856 57.281 58.000 0.228 0.000 1.044 57 F CB 1.247 40.342 39.000 0.158 0.000 1.135 57 F HN 0.282 nan 8.300 nan 0.000 0.461 58 V N 1.042 121.129 119.914 0.288 0.000 3.287 58 V HA 0.586 4.708 4.120 0.003 0.000 0.306 58 V C 0.663 176.888 176.094 0.218 0.000 1.103 58 V CA -1.248 61.181 62.300 0.215 0.000 1.159 58 V CB 0.085 31.965 31.823 0.096 0.000 1.036 58 V HN 0.947 nan 8.190 nan 0.000 0.487 59 A N 2.520 125.442 122.820 0.169 0.000 2.540 59 A HA 0.499 4.821 4.320 0.003 0.000 0.239 59 A C 1.545 179.197 177.584 0.114 0.000 1.061 59 A CA 0.544 52.657 52.037 0.127 0.000 0.758 59 A CB -0.831 18.227 19.000 0.096 0.000 0.991 59 A HN 2.850 nan 8.150 nan 0.000 0.502 60 G N 0.803 109.665 108.800 0.104 0.000 2.175 60 G HA2 -0.198 3.764 3.960 0.003 0.000 0.244 60 G HA3 -0.198 3.764 3.960 0.003 0.000 0.244 60 G C 0.628 175.611 174.900 0.138 0.000 0.982 60 G CA 0.460 45.620 45.100 0.100 0.000 0.641 60 G HN 1.195 nan 8.290 nan 0.000 0.527 61 V N 0.021 120.042 119.914 0.179 0.000 2.521 61 V HA 0.305 4.427 4.120 0.003 0.000 0.239 61 V C 2.352 178.580 176.094 0.223 0.000 1.053 61 V CA 1.786 64.249 62.300 0.271 0.000 1.073 61 V CB -0.024 32.033 31.823 0.390 0.000 0.746 61 V HN 0.299 nan 8.190 nan 0.000 0.476 62 L N -0.841 120.414 121.223 0.053 0.000 2.664 62 L HA 0.573 4.914 4.340 0.003 0.000 0.233 62 L C 0.857 177.675 176.870 -0.086 0.000 1.113 62 L CA 0.670 55.423 54.840 -0.144 0.000 0.896 62 L CB 0.548 42.375 42.059 -0.386 0.000 1.163 62 L HN 0.489 nan 8.230 nan 0.000 0.497 63 G N -0.692 108.102 108.800 -0.009 0.000 2.494 63 G HA2 0.176 4.138 3.960 0.003 0.000 0.308 63 G HA3 0.176 4.138 3.960 0.003 0.000 0.308 63 G C -0.553 174.363 174.900 0.027 0.000 1.263 63 G CA -0.343 44.755 45.100 -0.004 0.000 0.840 63 G HN -0.096 nan 8.290 nan 0.000 0.479 64 E N -0.130 120.082 120.200 0.020 0.000 2.158 64 E HA 0.388 4.740 4.350 0.003 0.000 0.191 64 E C 1.356 177.978 176.600 0.037 0.000 0.982 64 E CA 1.009 57.426 56.400 0.029 0.000 0.823 64 E CB 0.111 29.823 29.700 0.019 0.000 0.766 64 E HN 0.698 nan 8.360 nan 0.000 0.468 65 A N 0.633 123.471 122.820 0.029 0.000 2.294 65 A HA 0.763 5.084 4.320 0.003 0.000 0.330 65 A C 0.076 177.695 177.584 0.059 0.000 1.133 65 A CA -0.320 51.739 52.037 0.038 0.000 0.836 65 A CB 0.820 19.831 19.000 0.019 0.000 1.190 65 A HN 0.192 nan 8.150 nan 0.000 0.492 66 A N 0.273 123.147 122.820 0.090 0.000 2.386 66 A HA 0.545 4.867 4.320 0.003 0.000 0.246 66 A C -0.182 177.461 177.584 0.099 0.000 1.089 66 A CA -0.155 51.974 52.037 0.152 0.000 0.790 66 A CB 0.138 19.278 19.000 0.232 0.000 1.042 66 A HN 1.256 nan 8.150 nan 0.000 0.497 67 L N 0.878 122.197 121.223 0.160 0.000 2.353 67 L HA 0.372 4.713 4.340 0.003 0.000 0.270 67 L C -0.635 176.252 176.870 0.028 0.000 1.003 67 L CA -0.356 54.529 54.840 0.076 0.000 0.862 67 L CB 0.823 42.910 42.059 0.047 0.000 1.221 67 L HN 0.720 nan 8.230 nan 0.000 0.430 68 K N 4.389 124.680 120.400 -0.183 0.000 2.244 68 K HA 0.329 4.651 4.320 0.003 0.000 0.263 68 K C 0.546 176.982 176.600 -0.273 0.000 1.103 68 K CA -0.395 55.648 56.287 -0.407 0.000 0.966 68 K CB 1.053 33.267 32.500 -0.476 0.000 1.429 68 K HN 0.669 nan 8.250 nan 0.000 0.434 69 G N 3.851 112.495 108.800 -0.261 0.000 2.630 69 G HA2 0.066 4.027 3.960 0.003 0.000 0.236 69 G HA3 0.066 4.027 3.960 0.003 0.000 0.236 69 G C -2.058 172.557 174.900 -0.477 0.000 1.248 69 G CA -0.837 43.988 45.100 -0.459 0.000 0.844 69 G HN 0.307 nan 8.290 nan 0.000 0.588 70 P HA 0.108 nan 4.420 nan 0.000 0.274 70 P C -0.117 176.998 177.300 -0.308 0.000 1.231 70 P CA -0.360 62.527 63.100 -0.356 0.000 0.790 70 P CB 0.816 32.341 31.700 -0.292 0.000 0.951 71 M N 2.303 121.785 119.600 -0.197 0.000 2.219 71 M HA 0.229 4.711 4.480 0.003 0.000 0.353 71 M C 0.504 176.739 176.300 -0.110 0.000 1.304 71 M CA 0.495 55.706 55.300 -0.148 0.000 1.115 71 M CB -0.385 32.141 32.600 -0.124 0.000 1.664 71 M HN 0.360 nan 8.290 nan 0.000 0.459 72 M N 2.942 122.499 119.600 -0.071 0.000 2.238 72 M HA 0.340 4.821 4.480 0.003 0.000 0.350 72 M C 0.149 176.439 176.300 -0.017 0.000 1.138 72 M CA -0.384 54.897 55.300 -0.032 0.000 1.040 72 M CB 1.657 34.264 32.600 0.012 0.000 1.639 72 M HN 0.499 nan 8.290 nan 0.000 0.451 73 K N 1.236 121.625 120.400 -0.018 0.000 2.179 73 K HA 0.343 4.665 4.320 0.003 0.000 0.238 73 K C -0.150 176.455 176.600 0.008 0.000 1.033 73 K CA -0.836 55.443 56.287 -0.014 0.000 0.926 73 K CB 0.688 33.180 32.500 -0.014 0.000 1.151 73 K HN 0.460 nan 8.250 nan 0.000 0.492 74 K N 1.840 122.247 120.400 0.012 0.000 2.484 74 K HA -0.138 4.184 4.320 0.003 0.000 0.280 74 K C -0.577 176.036 176.600 0.022 0.000 1.013 74 K CA 0.698 57.001 56.287 0.027 0.000 1.029 74 K CB 0.251 32.765 32.500 0.023 0.000 0.902 74 K HN 0.481 nan 8.250 nan 0.000 0.481 75 E N 1.252 121.469 120.200 0.029 0.000 2.868 75 E HA -0.221 4.131 4.350 0.003 0.000 0.278 75 E C -1.033 175.565 176.600 -0.003 0.000 1.009 75 E CA 0.996 57.408 56.400 0.020 0.000 0.856 75 E CB -1.227 28.487 29.700 0.023 0.000 1.428 75 E HN 0.717 nan 8.360 nan 0.000 0.423 76 Q N -0.811 118.977 119.800 -0.018 0.000 2.301 76 Q HA 0.780 5.122 4.340 0.003 0.000 0.267 76 Q C -0.238 175.676 176.000 -0.143 0.000 1.035 76 Q CA -0.197 55.559 55.803 -0.078 0.000 0.856 76 Q CB 2.339 31.048 28.738 -0.049 0.000 1.337 76 Q HN 0.189 nan 8.270 nan 0.000 0.450 77 A N 1.441 124.022 122.820 -0.399 0.000 2.387 77 A HA 0.783 5.105 4.320 0.003 0.000 0.303 77 A C -1.995 175.264 177.584 -0.542 0.000 1.145 77 A CA -0.435 51.298 52.037 -0.507 0.000 0.801 77 A CB 1.464 20.021 19.000 -0.738 0.000 1.342 77 A HN 0.665 nan 8.150 nan 0.000 0.440 78 Y N 0.049 120.190 120.300 -0.265 0.000 2.482 78 Y HA 0.573 5.124 4.550 0.003 0.000 0.334 78 Y C -0.597 175.484 175.900 0.302 0.000 1.091 78 Y CA -0.522 57.608 58.100 0.049 0.000 1.027 78 Y CB 1.930 40.431 38.460 0.068 0.000 1.306 78 Y HN 0.700 nan 8.280 nan 0.000 0.446 79 S N 5.253 120.821 115.700 -0.219 0.000 2.648 79 S HA 0.853 5.324 4.470 0.003 0.000 0.305 79 S C -1.507 172.895 174.600 -0.330 0.000 1.094 79 S CA -0.863 57.275 58.200 -0.104 0.000 0.983 79 S CB 1.757 64.989 63.200 0.053 0.000 1.101 79 S HN 0.575 nan 8.310 nan 0.000 0.514 80 L N 1.517 122.678 121.223 -0.104 0.000 2.505 80 L HA 0.418 4.759 4.340 0.003 0.000 0.266 80 L C -1.006 175.717 176.870 -0.246 0.000 0.954 80 L CA -0.512 54.177 54.840 -0.251 0.000 0.852 80 L CB 2.480 44.389 42.059 -0.249 0.000 1.282 80 L HN 0.565 nan 8.230 nan 0.000 0.403 81 T N 2.664 117.031 114.554 -0.311 0.000 2.743 81 T HA 0.510 4.861 4.350 0.003 0.000 0.292 81 T C -0.414 174.112 174.700 -0.291 0.000 0.972 81 T CA -0.236 61.761 62.100 -0.172 0.000 0.967 81 T CB 0.189 68.987 68.868 -0.116 0.000 0.926 81 T HN 0.066 nan 8.240 nan 0.000 0.459 82 F N 2.553 122.444 119.950 -0.099 0.000 2.420 82 F HA 0.315 4.844 4.527 0.003 0.000 0.352 82 F C 1.899 177.663 175.800 -0.060 0.000 1.108 82 F CA -0.761 57.169 58.000 -0.116 0.000 1.162 82 F CB 1.071 40.030 39.000 -0.068 0.000 1.118 82 F HN 0.593 nan 8.300 nan 0.000 0.510 83 T N -2.019 112.567 114.554 0.052 0.000 3.010 83 T HA 0.260 4.612 4.350 0.003 0.000 0.257 83 T C 0.176 174.925 174.700 0.083 0.000 1.020 83 T CA -0.129 61.998 62.100 0.045 0.000 0.938 83 T CB -0.038 68.821 68.868 -0.015 0.000 1.049 83 T HN 0.459 nan 8.240 nan 0.000 0.522 84 E N 0.690 120.976 120.200 0.144 0.000 2.266 84 E HA 0.703 5.055 4.350 0.003 0.000 0.268 84 E C -0.809 175.956 176.600 0.275 0.000 0.879 84 E CA -0.687 55.822 56.400 0.181 0.000 0.762 84 E CB 2.045 31.855 29.700 0.185 0.000 1.199 84 E HN 0.409 nan 8.360 nan 0.000 0.422 85 A N 2.123 125.050 122.820 0.179 0.000 2.407 85 A HA 0.733 5.055 4.320 0.003 0.000 0.248 85 A C 0.439 178.079 177.584 0.093 0.000 1.082 85 A CA 0.787 52.904 52.037 0.132 0.000 0.785 85 A CB 0.207 19.248 19.000 0.068 0.000 1.020 85 A HN 0.745 nan 8.150 nan 0.000 0.489 86 G N -0.275 108.494 108.800 -0.053 0.000 2.368 86 G HA2 0.429 4.391 3.960 0.003 0.000 0.302 86 G HA3 0.429 4.391 3.960 0.003 0.000 0.302 86 G C -0.777 173.736 174.900 -0.645 0.000 1.329 86 G CA -0.287 44.620 45.100 -0.322 0.000 0.935 86 G HN 0.948 nan 8.290 nan 0.000 0.590 87 T N 0.852 115.006 114.554 -0.666 0.000 2.771 87 T HA 0.623 4.975 4.350 0.003 0.000 0.281 87 T C -1.313 173.011 174.700 -0.627 0.000 0.982 87 T CA 0.082 61.871 62.100 -0.519 0.000 0.978 87 T CB 0.774 69.498 68.868 -0.240 0.000 0.930 87 T HN 0.402 nan 8.240 nan 0.000 0.447 88 Y N 1.705 122.083 120.300 0.131 0.000 2.338 88 Y HA 0.415 4.967 4.550 0.002 0.000 0.328 88 Y C 0.107 176.227 175.900 0.365 0.000 0.965 88 Y CA -1.522 56.766 58.100 0.313 0.000 1.208 88 Y CB 0.719 39.472 38.460 0.488 0.000 1.132 88 Y HN 0.574 nan 8.280 nan 0.000 0.469 89 D N 2.644 123.267 120.400 0.371 0.000 2.283 89 D HA 0.456 5.098 4.640 0.003 0.000 0.248 89 D C -0.798 175.578 176.300 0.127 0.000 1.072 89 D CA 0.074 54.173 54.000 0.165 0.000 0.929 89 D CB 0.995 41.823 40.800 0.047 0.000 1.182 89 D HN 0.484 nan 8.370 nan 0.000 0.433 90 Y N -2.093 118.061 120.300 -0.244 0.000 2.689 90 Y HA 0.600 5.151 4.550 0.002 0.000 0.333 90 Y C -1.007 174.739 175.900 -0.258 0.000 1.208 90 Y CA -1.162 56.602 58.100 -0.559 0.000 1.055 90 Y CB 1.163 38.761 38.460 -1.437 0.000 1.304 90 Y HN 0.560 nan 8.280 nan 0.000 0.455 91 H N -0.456 118.479 119.070 -0.224 0.000 2.947 91 H HA 0.574 5.131 4.556 0.002 0.000 0.290 91 H C -1.546 173.817 175.328 0.059 0.000 1.430 91 H CA -1.314 54.678 56.048 -0.094 0.000 1.189 91 H CB 1.541 31.213 29.762 -0.150 0.000 1.875 91 H HN 1.059 nan 8.280 nan 0.000 0.568 92 C N 2.351 121.656 119.300 0.008 0.000 2.273 92 C HA 0.278 4.740 4.460 0.003 0.000 0.328 92 C C 1.865 176.790 174.990 -0.110 0.000 1.275 92 C CA 0.426 59.402 59.018 -0.071 0.000 1.704 92 C CB -0.575 27.146 27.740 -0.031 0.000 2.326 92 C HN 0.875 nan 8.230 nan 0.000 0.517 93 T N 6.137 120.598 114.554 -0.155 0.000 2.565 93 T HA -0.146 4.205 4.350 0.003 0.000 0.265 93 T C -0.653 174.041 174.700 -0.010 0.000 1.082 93 T CA 2.616 64.724 62.100 0.013 0.000 1.173 93 T CB -0.994 67.860 68.868 -0.024 0.000 0.864 93 T HN 0.802 nan 8.240 nan 0.000 0.425 94 P HA -0.016 nan 4.420 nan 0.000 0.233 94 P C -0.344 176.922 177.300 -0.057 0.000 1.167 94 P CA 1.078 64.056 63.100 -0.203 0.000 0.770 94 P CB -0.177 31.291 31.700 -0.386 0.000 0.837 95 H N -0.515 118.523 119.070 -0.054 0.000 2.348 95 H HA 0.292 4.850 4.556 0.003 0.000 0.232 95 H C -1.968 173.093 175.328 -0.446 0.000 1.419 95 H CA -2.234 53.605 56.048 -0.350 0.000 1.416 95 H CB 0.885 30.260 29.762 -0.646 0.000 1.510 95 H HN -0.018 nan 8.280 nan 0.000 0.507 96 P HA -0.245 nan 4.420 nan 0.000 0.218 96 P C 1.131 178.427 177.300 -0.006 0.000 1.146 96 P CA 1.219 64.342 63.100 0.038 0.000 0.820 96 P CB -0.102 31.631 31.700 0.054 0.000 0.778 97 F N -3.234 116.759 119.950 0.072 0.000 2.502 97 F HA 0.139 4.668 4.527 0.002 0.000 0.298 97 F C 1.007 176.830 175.800 0.037 0.000 1.111 97 F CA -0.034 57.984 58.000 0.031 0.000 1.445 97 F CB -1.499 37.510 39.000 0.015 0.000 1.081 97 F HN -0.217 nan 8.300 nan 0.000 0.558 98 M N 2.479 121.815 119.600 -0.441 0.000 2.108 98 M HA 0.325 4.806 4.480 0.003 0.000 0.347 98 M C -0.459 175.857 176.300 0.027 0.000 1.326 98 M CA 0.504 55.649 55.300 -0.258 0.000 1.126 98 M CB 0.688 33.014 32.600 -0.457 0.000 1.606 98 M HN 0.085 nan 8.290 nan 0.000 0.462 99 R N 1.643 122.188 120.500 0.075 0.000 2.750 99 R HA 0.856 5.197 4.340 0.003 0.000 0.281 99 R C -0.309 175.927 176.300 -0.106 0.000 0.972 99 R CA -0.876 55.213 56.100 -0.018 0.000 0.912 99 R CB 2.372 32.630 30.300 -0.071 0.000 1.187 99 R HN 0.800 nan 8.270 nan 0.000 0.464 100 G N 0.711 109.071 108.800 -0.734 0.000 2.725 100 G HA2 0.564 4.526 3.960 0.003 0.000 0.288 100 G HA3 0.564 4.526 3.960 0.003 0.000 0.288 100 G C -1.659 172.736 174.900 -0.840 0.000 1.399 100 G CA -0.450 44.104 45.100 -0.911 0.000 0.859 100 G HN 0.347 nan 8.290 nan 0.000 0.479 101 K N -0.357 119.910 120.400 -0.220 0.000 2.525 101 K HA 0.583 4.905 4.320 0.003 0.000 0.254 101 K C -1.803 174.925 176.600 0.215 0.000 0.934 101 K CA -0.588 55.727 56.287 0.046 0.000 0.802 101 K CB 2.754 35.233 32.500 -0.035 0.000 1.295 101 K HN 0.331 nan 8.250 nan 0.000 0.433 102 V N 3.666 123.733 119.914 0.254 0.000 2.444 102 V HA 0.366 4.488 4.120 0.003 0.000 0.294 102 V C -0.644 175.382 176.094 -0.114 0.000 1.022 102 V CA -0.886 61.445 62.300 0.053 0.000 0.850 102 V CB 1.689 33.500 31.823 -0.019 0.000 0.992 102 V HN 0.497 nan 8.190 nan 0.000 0.426 103 V N 6.002 125.748 119.914 -0.281 0.000 2.311 103 V HA 0.363 4.485 4.120 0.003 0.000 0.275 103 V C -0.026 175.925 176.094 -0.237 0.000 1.022 103 V CA -0.550 61.544 62.300 -0.344 0.000 0.830 103 V CB 1.621 33.044 31.823 -0.666 0.000 1.012 103 V HN 0.619 nan 8.190 nan 0.000 0.452 104 V N 5.653 125.482 119.914 -0.143 0.000 2.432 104 V HA 0.485 4.607 4.120 0.003 0.000 0.275 104 V C 0.165 176.262 176.094 0.005 0.000 1.043 104 V CA -0.291 61.986 62.300 -0.039 0.000 0.925 104 V CB 1.065 32.951 31.823 0.105 0.000 0.985 104 V HN 0.961 nan 8.190 nan 0.000 0.466 105 E N 0.000 120.217 120.200 0.029 0.000 2.725 105 E HA 0.000 4.352 4.350 0.003 0.000 0.291 105 E CA 0.000 56.425 56.400 0.042 0.000 0.976 105 E CB 0.000 29.738 29.700 0.064 0.000 0.812 105 E HN 0.000 nan 8.360 nan 0.000 0.440