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_O 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 0.000 176.229 176.300 -0.118 0.000 2.045 1 D CA 0.000 53.949 54.000 -0.085 0.000 0.868 1 D CB 0.000 40.735 40.800 -0.108 0.000 0.688 2 K N -0.598 119.704 120.400 -0.163 0.000 2.360 2 K HA 0.209 4.529 4.320 -0.000 0.000 0.201 2 K C 0.682 177.084 176.600 -0.331 0.000 1.046 2 K CA 0.951 57.102 56.287 -0.227 0.000 0.945 2 K CB -0.182 32.091 32.500 -0.378 0.000 0.750 2 K HN 0.553 nan 8.250 nan 0.000 0.464 3 A N 0.236 122.828 122.820 -0.380 0.000 2.608 3 A HA 0.438 4.758 4.320 -0.000 0.000 0.292 3 A C -0.594 176.782 177.584 -0.348 0.000 1.066 3 A CA -0.575 51.192 52.037 -0.451 0.000 0.676 3 A CB 1.242 19.725 19.000 -0.862 0.000 1.277 3 A HN 0.093 nan 8.150 nan 0.000 0.413 4 T N -1.200 113.173 114.554 -0.302 0.000 2.945 4 T HA 0.704 5.054 4.350 -0.000 0.000 0.286 4 T C -0.771 173.782 174.700 -0.245 0.000 1.025 4 T CA -0.400 61.567 62.100 -0.221 0.000 1.039 4 T CB 0.662 69.438 68.868 -0.154 0.000 1.068 4 T HN 0.576 nan 8.240 nan 0.000 0.497 5 I N 4.320 124.778 120.570 -0.186 0.000 2.390 5 I HA 0.360 4.530 4.170 -0.000 0.000 0.283 5 I C -1.622 174.411 176.117 -0.141 0.000 1.016 5 I CA -2.223 58.965 61.300 -0.185 0.000 1.151 5 I CB 1.270 39.201 38.000 -0.114 0.000 1.293 5 I HN 0.536 nan 8.210 nan 0.000 0.458 6 P HA -0.062 nan 4.420 nan 0.000 0.213 6 P C -0.061 177.173 177.300 -0.109 0.000 1.170 6 P CA 1.211 64.228 63.100 -0.137 0.000 0.902 6 P CB 0.278 31.881 31.700 -0.162 0.000 0.789 7 S N -1.390 114.262 115.700 -0.081 0.000 2.503 7 S HA 0.195 4.665 4.470 -0.000 0.000 0.301 7 S C 0.708 175.388 174.600 0.134 0.000 1.087 7 S CA -0.546 57.663 58.200 0.014 0.000 1.042 7 S CB 1.956 65.185 63.200 0.050 0.000 1.043 7 S HN 0.026 nan 8.310 nan 0.000 0.489 8 E N 1.373 121.645 120.200 0.119 0.000 2.051 8 E HA 0.024 4.374 4.350 -0.000 0.000 0.189 8 E C 0.121 176.833 176.600 0.186 0.000 0.979 8 E CA 0.689 57.172 56.400 0.139 0.000 0.803 8 E CB 0.281 30.020 29.700 0.064 0.000 0.761 8 E HN 0.477 nan 8.360 nan 0.000 0.451 9 S N 0.631 116.433 115.700 0.171 0.000 2.681 9 S HA 0.401 4.871 4.470 -0.000 0.000 0.299 9 S C -2.511 172.254 174.600 0.274 0.000 1.113 9 S CA -1.401 56.895 58.200 0.160 0.000 1.013 9 S CB 1.500 64.760 63.200 0.101 0.000 1.076 9 S HN -0.076 nan 8.310 nan 0.000 0.534 10 P HA 0.318 nan 4.420 nan 0.000 0.271 10 P C -0.958 176.480 177.300 0.230 0.000 1.216 10 P CA -0.225 62.992 63.100 0.195 0.000 0.776 10 P CB 0.173 31.903 31.700 0.050 0.000 0.881 11 F N 0.322 120.335 119.950 0.106 0.000 2.594 11 F HA 0.838 5.365 4.527 0.000 0.000 0.335 11 F C -0.103 175.740 175.800 0.071 0.000 1.058 11 F CA -2.283 55.761 58.000 0.073 0.000 0.981 11 F CB 0.208 39.245 39.000 0.062 0.000 1.289 11 F HN 0.270 nan 8.300 nan 0.000 0.490 12 A N 0.638 123.557 122.820 0.165 0.000 2.498 12 A HA 0.485 4.805 4.320 -0.000 0.000 0.239 12 A C 1.292 178.891 177.584 0.025 0.000 1.068 12 A CA 0.062 52.136 52.037 0.062 0.000 0.766 12 A CB -0.307 18.753 19.000 0.101 0.000 1.003 12 A HN 1.478 nan 8.150 nan 0.000 0.497 13 A N 2.072 124.870 122.820 -0.036 0.000 2.125 13 A HA 0.152 4.472 4.320 -0.000 0.000 0.219 13 A C 2.239 179.865 177.584 0.071 0.000 1.156 13 A CA 2.096 54.118 52.037 -0.024 0.000 0.671 13 A CB -0.765 18.227 19.000 -0.014 0.000 0.794 13 A HN 1.620 nan 8.150 nan 0.000 0.459 14 A N 0.286 123.158 122.820 0.088 0.000 1.898 14 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 14 A C 1.731 179.393 177.584 0.130 0.000 1.181 14 A CA 1.405 53.497 52.037 0.092 0.000 0.620 14 A CB -0.524 18.521 19.000 0.075 0.000 0.819 14 A HN 0.617 nan 8.150 nan 0.000 0.442 15 E N -0.027 120.294 120.200 0.202 0.000 2.510 15 E HA -0.011 4.339 4.350 -0.000 0.000 0.202 15 E C -0.446 176.284 176.600 0.217 0.000 1.072 15 E CA 0.029 56.549 56.400 0.200 0.000 0.883 15 E CB -0.274 29.574 29.700 0.247 0.000 0.818 15 E HN 0.366 nan 8.360 nan 0.000 0.548 16 V N 1.905 121.970 119.914 0.251 0.000 2.432 16 V HA 0.181 4.301 4.120 -0.000 0.000 0.271 16 V C 0.424 176.582 176.094 0.107 0.000 1.046 16 V CA -0.571 61.858 62.300 0.215 0.000 0.945 16 V CB 0.971 32.907 31.823 0.189 0.000 0.992 16 V HN 0.130 nan 8.190 nan 0.000 0.471 17 A N 4.034 126.899 122.820 0.074 0.000 2.513 17 A HA 0.061 4.381 4.320 -0.000 0.000 0.274 17 A C 0.457 178.063 177.584 0.037 0.000 1.115 17 A CA -0.258 51.804 52.037 0.041 0.000 0.792 17 A CB -0.485 18.529 19.000 0.023 0.000 1.053 17 A HN 0.835 nan 8.150 nan 0.000 0.515 18 D N 2.636 123.057 120.400 0.034 0.000 2.669 18 D HA 0.316 4.956 4.640 -0.000 0.000 0.229 18 D C 1.137 177.448 176.300 0.018 0.000 1.092 18 D CA 1.746 55.762 54.000 0.027 0.000 1.175 18 D CB -0.204 40.612 40.800 0.026 0.000 1.133 18 D HN 0.791 nan 8.370 nan 0.000 0.471 19 G N -0.630 108.178 108.800 0.015 0.000 4.681 19 G HA2 0.266 4.226 3.960 -0.000 0.000 0.220 19 G HA3 0.266 4.226 3.960 -0.000 0.000 0.220 19 G C 0.184 175.085 174.900 0.003 0.000 0.713 19 G CA 0.065 45.170 45.100 0.007 0.000 1.021 19 G HN 0.541 nan 8.290 nan 0.000 0.751 20 A N 0.240 123.063 122.820 0.005 0.000 2.256 20 A HA 0.826 5.146 4.320 -0.000 0.000 0.318 20 A C 0.341 177.912 177.584 -0.021 0.000 1.103 20 A CA -0.728 51.308 52.037 -0.003 0.000 0.860 20 A CB 0.543 19.550 19.000 0.011 0.000 1.182 20 A HN 0.476 nan 8.150 nan 0.000 0.501 21 I N 1.272 121.818 120.570 -0.040 0.000 2.578 21 I HA 0.162 4.332 4.170 -0.000 0.000 0.286 21 I C -0.687 175.361 176.117 -0.115 0.000 1.126 21 I CA 0.353 61.606 61.300 -0.077 0.000 1.380 21 I CB -0.160 37.781 38.000 -0.098 0.000 1.408 21 I HN 0.154 nan 8.210 nan 0.000 0.532 22 V N 7.399 127.248 119.914 -0.107 0.000 2.656 22 V HA 0.394 4.514 4.120 -0.000 0.000 0.307 22 V C -0.155 175.858 176.094 -0.136 0.000 1.051 22 V CA -0.697 61.531 62.300 -0.120 0.000 0.893 22 V CB 2.501 34.299 31.823 -0.041 0.000 0.999 22 V HN 0.362 nan 8.190 nan 0.000 0.426 23 V N 3.557 123.354 119.914 -0.195 0.000 2.326 23 V HA 0.380 4.500 4.120 -0.000 0.000 0.281 23 V C -0.399 175.746 176.094 0.086 0.000 1.015 23 V CA -0.716 61.524 62.300 -0.100 0.000 0.823 23 V CB 1.457 33.108 31.823 -0.287 0.000 1.009 23 V HN 0.837 nan 8.190 nan 0.000 0.436 24 D N 4.809 125.274 120.400 0.109 0.000 2.345 24 D HA 0.413 5.053 4.640 -0.000 0.000 0.247 24 D C -0.228 176.187 176.300 0.192 0.000 1.108 24 D CA 0.193 54.274 54.000 0.134 0.000 0.894 24 D CB 2.240 43.091 40.800 0.085 0.000 1.203 24 D HN 0.342 nan 8.370 nan 0.000 0.430 25 I N 1.402 122.078 120.570 0.177 0.000 2.382 25 I HA 0.543 4.713 4.170 -0.000 0.000 0.286 25 I C -0.073 176.066 176.117 0.037 0.000 1.002 25 I CA -0.437 60.924 61.300 0.101 0.000 1.135 25 I CB 1.530 39.602 38.000 0.119 0.000 1.288 25 I HN 0.304 nan 8.210 nan 0.000 0.448 26 A N 4.410 127.218 122.820 -0.021 0.000 2.608 26 A HA 0.696 5.016 4.320 -0.000 0.000 0.292 26 A C -0.279 177.295 177.584 -0.017 0.000 1.066 26 A CA -0.721 51.324 52.037 0.013 0.000 0.676 26 A CB 1.284 20.306 19.000 0.038 0.000 1.277 26 A HN 0.514 nan 8.150 nan 0.000 0.413 27 K N 0.680 121.091 120.400 0.018 0.000 3.077 27 K HA -0.144 4.176 4.320 -0.000 0.000 0.264 27 K C 0.303 176.895 176.600 -0.013 0.000 1.008 27 K CA 1.163 57.457 56.287 0.011 0.000 0.740 27 K CB -1.535 30.970 32.500 0.008 0.000 1.273 27 K HN 1.299 nan 8.250 nan 0.000 0.477 28 M N -2.319 117.260 119.600 -0.035 0.000 2.537 28 M HA -0.294 4.186 4.480 -0.000 0.000 0.205 28 M C -0.003 176.178 176.300 -0.199 0.000 0.450 28 M CA 2.054 57.301 55.300 -0.089 0.000 0.553 28 M CB -2.393 30.246 32.600 0.065 0.000 2.046 28 M HN 0.571 nan 8.290 nan 0.000 0.797 29 K N -1.974 118.248 120.400 -0.297 0.000 2.575 29 K HA 0.612 4.932 4.320 -0.000 0.000 0.279 29 K C -1.416 175.017 176.600 -0.279 0.000 0.969 29 K CA -0.978 55.136 56.287 -0.288 0.000 0.868 29 K CB 1.332 33.783 32.500 -0.082 0.000 1.457 29 K HN -0.097 nan 8.250 nan 0.000 0.426 30 Y N 2.280 122.587 120.300 0.012 0.000 2.477 30 Y HA 0.136 4.686 4.550 0.000 0.000 0.349 30 Y C 1.150 177.102 175.900 0.086 0.000 0.977 30 Y CA -0.514 57.650 58.100 0.107 0.000 1.214 30 Y CB 1.009 39.590 38.460 0.203 0.000 1.124 30 Y HN 0.660 nan 8.280 nan 0.000 0.521 31 E N 1.401 121.718 120.200 0.194 0.000 2.187 31 E HA -0.138 4.212 4.350 -0.000 0.000 0.199 31 E C 0.079 176.752 176.600 0.122 0.000 1.004 31 E CA 1.233 57.707 56.400 0.122 0.000 0.813 31 E CB -0.017 29.737 29.700 0.090 0.000 0.736 31 E HN 0.461 nan 8.360 nan 0.000 0.468 32 T N 2.916 117.561 114.554 0.152 0.000 3.154 32 T HA 0.166 4.516 4.350 -0.000 0.000 0.381 32 T C -1.715 173.079 174.700 0.156 0.000 1.368 32 T CA -1.278 60.892 62.100 0.116 0.000 1.155 32 T CB 1.834 70.745 68.868 0.071 0.000 1.120 32 T HN 0.016 nan 8.240 nan 0.000 0.570 33 P HA -0.042 nan 4.420 nan 0.000 0.223 33 P C 0.324 177.679 177.300 0.091 0.000 1.151 33 P CA 0.928 64.104 63.100 0.126 0.000 0.787 33 P CB 0.678 32.435 31.700 0.095 0.000 0.788 34 E N 0.007 120.263 120.200 0.094 0.000 3.374 34 E HA 0.255 4.605 4.350 -0.000 0.000 0.223 34 E C -0.717 175.946 176.600 0.105 0.000 1.210 34 E CA -0.514 55.932 56.400 0.078 0.000 0.987 34 E CB 0.098 29.862 29.700 0.107 0.000 1.322 34 E HN 0.078 nan 8.360 nan 0.000 0.404 35 L N 3.272 124.520 121.223 0.042 0.000 2.416 35 L HA 0.242 4.582 4.340 -0.000 0.000 0.272 35 L C -0.352 176.463 176.870 -0.091 0.000 1.161 35 L CA 0.010 54.858 54.840 0.014 0.000 0.845 35 L CB 0.498 42.521 42.059 -0.060 0.000 1.119 35 L HN 0.503 nan 8.230 nan 0.000 0.464 36 H N 4.046 123.077 119.070 -0.064 0.000 2.505 36 H HA 0.511 5.066 4.556 -0.000 0.000 0.338 36 H C -0.536 174.744 175.328 -0.080 0.000 1.057 36 H CA -0.501 55.505 56.048 -0.069 0.000 1.202 36 H CB 1.963 31.698 29.762 -0.045 0.000 1.466 36 H HN 0.454 nan 8.280 nan 0.000 0.499 37 V N 0.406 120.304 119.914 -0.026 0.000 3.103 37 V HA 0.638 4.758 4.120 -0.000 0.000 0.311 37 V C -0.918 175.169 176.094 -0.011 0.000 1.322 37 V CA -1.117 61.163 62.300 -0.034 0.000 1.063 37 V CB 2.306 34.072 31.823 -0.095 0.000 1.090 37 V HN 0.408 nan 8.190 nan 0.000 0.462 38 K N 0.227 120.630 120.400 0.005 0.000 2.281 38 K HA 0.746 5.066 4.320 -0.000 0.000 0.242 38 K C -0.852 175.776 176.600 0.046 0.000 0.971 38 K CA -0.778 55.523 56.287 0.024 0.000 0.834 38 K CB 1.879 34.392 32.500 0.022 0.000 1.181 38 K HN 0.671 nan 8.250 nan 0.000 0.435 39 V N 2.033 121.983 119.914 0.060 0.000 2.720 39 V HA 0.131 4.251 4.120 -0.000 0.000 0.307 39 V C 1.531 177.664 176.094 0.065 0.000 1.071 39 V CA 1.874 64.224 62.300 0.083 0.000 1.199 39 V CB -0.020 31.844 31.823 0.069 0.000 0.900 39 V HN 0.996 nan 8.190 nan 0.000 0.494 40 G N 3.236 112.082 108.800 0.077 0.000 2.234 40 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.235 40 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.235 40 G C 0.031 174.961 174.900 0.050 0.000 0.997 40 G CA 0.096 45.225 45.100 0.048 0.000 0.623 40 G HN 0.679 nan 8.290 nan 0.000 0.514 41 D N 0.930 121.371 120.400 0.068 0.000 2.378 41 D HA 0.487 5.127 4.640 -0.000 0.000 0.238 41 D C 0.313 176.666 176.300 0.088 0.000 1.180 41 D CA 0.911 54.944 54.000 0.054 0.000 0.895 41 D CB 0.804 41.621 40.800 0.029 0.000 1.192 41 D HN 0.089 nan 8.370 nan 0.000 0.438 42 T N 0.986 115.567 114.554 0.046 0.000 2.977 42 T HA 0.285 4.635 4.350 -0.000 0.000 0.346 42 T C -0.059 174.644 174.700 0.005 0.000 1.140 42 T CA -0.598 61.529 62.100 0.045 0.000 1.040 42 T CB 0.642 69.513 68.868 0.005 0.000 1.046 42 T HN -0.011 nan 8.240 nan 0.000 0.494 43 V N 3.816 123.741 119.914 0.018 0.000 2.572 43 V HA 0.315 4.435 4.120 -0.000 0.000 0.291 43 V C 0.658 176.595 176.094 -0.262 0.000 1.039 43 V CA -0.003 62.164 62.300 -0.222 0.000 1.055 43 V CB 0.996 32.580 31.823 -0.398 0.000 0.969 43 V HN 0.824 nan 8.190 nan 0.000 0.482 44 T N 5.141 119.509 114.554 -0.311 0.000 2.847 44 T HA 0.336 4.686 4.350 -0.000 0.000 0.291 44 T C -0.612 174.002 174.700 -0.144 0.000 0.998 44 T CA -0.304 61.740 62.100 -0.093 0.000 0.967 44 T CB 0.533 69.434 68.868 0.055 0.000 0.954 44 T HN 0.589 nan 8.240 nan 0.000 0.441 45 W N 3.984 125.332 121.300 0.081 0.000 2.315 45 W HA 0.566 5.226 4.660 -0.000 0.000 0.316 45 W C -0.279 176.276 176.519 0.060 0.000 1.211 45 W CA -0.863 56.539 57.345 0.095 0.000 1.201 45 W CB 0.664 30.205 29.460 0.136 0.000 1.184 45 W HN 0.422 nan 8.180 nan 0.000 0.544 46 I N 3.486 124.205 120.570 0.248 0.000 2.478 46 I HA 0.078 4.248 4.170 -0.000 0.000 0.287 46 I C 0.012 176.226 176.117 0.162 0.000 1.042 46 I CA -0.854 60.528 61.300 0.136 0.000 1.067 46 I CB 1.732 39.769 38.000 0.062 0.000 1.233 46 I HN 0.234 nan 8.210 nan 0.000 0.431 47 N N 4.811 123.595 118.700 0.141 0.000 2.430 47 N HA 0.199 4.939 4.740 -0.000 0.000 0.265 47 N C 0.392 175.967 175.510 0.109 0.000 1.100 47 N CA -0.100 53.045 53.050 0.158 0.000 0.961 47 N CB 0.966 39.552 38.487 0.165 0.000 1.075 47 N HN 0.387 nan 8.380 nan 0.000 0.478 48 R N 1.183 121.748 120.500 0.109 0.000 2.393 48 R HA 0.197 4.537 4.340 -0.000 0.000 0.244 48 R C -0.327 176.017 176.300 0.073 0.000 0.920 48 R CA 0.073 56.220 56.100 0.077 0.000 1.076 48 R CB 0.023 30.363 30.300 0.066 0.000 1.119 48 R HN 0.750 nan 8.270 nan 0.000 0.524 49 E N -2.360 117.898 120.200 0.097 0.000 2.392 49 E HA 0.573 4.923 4.350 -0.000 0.000 0.269 49 E C -0.040 176.595 176.600 0.058 0.000 0.924 49 E CA -0.545 55.903 56.400 0.079 0.000 0.784 49 E CB 1.292 31.052 29.700 0.100 0.000 1.292 49 E HN -0.129 nan 8.360 nan 0.000 0.447 50 A N 1.485 124.323 122.820 0.031 0.000 1.940 50 A HA -0.125 4.195 4.320 -0.000 0.000 0.219 50 A C 1.302 178.869 177.584 -0.030 0.000 1.176 50 A CA 1.283 53.323 52.037 0.005 0.000 0.631 50 A CB -0.574 18.428 19.000 0.003 0.000 0.814 50 A HN 0.655 nan 8.150 nan 0.000 0.446 51 M N 1.202 120.775 119.600 -0.045 0.000 2.390 51 M HA 0.186 4.666 4.480 -0.000 0.000 0.353 51 M C -2.685 173.392 176.300 -0.371 0.000 1.623 51 M CA -2.290 52.912 55.300 -0.163 0.000 1.065 51 M CB -0.062 32.454 32.600 -0.141 0.000 2.025 51 M HN -0.103 nan 8.290 nan 0.000 0.461 52 P HA 0.134 nan 4.420 nan 0.000 0.268 52 P C -1.227 175.814 177.300 -0.430 0.000 1.204 52 P CA 0.410 63.360 63.100 -0.251 0.000 0.768 52 P CB 0.508 32.127 31.700 -0.136 0.000 0.842 53 H N 1.566 120.645 119.070 0.016 0.000 2.977 53 H HA 0.499 5.055 4.556 -0.000 0.000 0.350 53 H C -0.093 175.216 175.328 -0.032 0.000 1.238 53 H CA -0.392 55.658 56.048 0.004 0.000 1.124 53 H CB 2.377 32.162 29.762 0.038 0.000 1.866 53 H HN 0.499 nan 8.280 nan 0.000 0.550 54 N N -0.630 118.131 118.700 0.102 0.000 3.277 54 N HA 0.296 5.036 4.740 -0.000 0.000 0.278 54 N C -1.340 174.131 175.510 -0.066 0.000 1.544 54 N CA -0.500 52.520 53.050 -0.050 0.000 0.869 54 N CB 1.693 40.088 38.487 -0.153 0.000 1.584 54 N HN 0.352 nan 8.380 nan 0.000 0.564 55 V N -2.728 117.032 119.914 -0.257 0.000 2.680 55 V HA 0.681 4.801 4.120 -0.000 0.000 0.309 55 V C -0.799 175.134 176.094 -0.268 0.000 1.052 55 V CA -0.539 61.522 62.300 -0.399 0.000 0.908 55 V CB 1.298 32.560 31.823 -0.934 0.000 1.001 55 V HN 0.965 nan 8.190 nan 0.000 0.431 56 H N 3.711 122.471 119.070 -0.516 0.000 3.018 56 H HA 0.643 5.199 4.556 -0.000 0.000 0.334 56 H C -2.063 172.997 175.328 -0.448 0.000 0.983 56 H CA -0.841 54.943 56.048 -0.440 0.000 1.363 56 H CB 1.466 30.839 29.762 -0.649 0.000 1.668 56 H HN 0.668 nan 8.280 nan 0.000 0.513 57 F N 5.344 125.444 119.950 0.250 0.000 2.427 57 F HA 0.238 4.765 4.527 0.000 0.000 0.346 57 F C 0.358 176.332 175.800 0.290 0.000 1.120 57 F CA -0.886 57.250 58.000 0.227 0.000 1.033 57 F CB 1.286 40.364 39.000 0.130 0.000 1.126 57 F HN 0.274 nan 8.300 nan 0.000 0.462 58 V N 1.032 121.162 119.914 0.360 0.000 3.051 58 V HA 0.682 4.802 4.120 -0.000 0.000 0.306 58 V C 0.638 176.868 176.094 0.228 0.000 1.083 58 V CA -1.310 61.157 62.300 0.279 0.000 1.104 58 V CB 0.325 32.247 31.823 0.165 0.000 1.027 58 V HN 0.973 nan 8.190 nan 0.000 0.483 59 A N 2.671 125.595 122.820 0.173 0.000 2.587 59 A HA 0.464 4.784 4.320 -0.000 0.000 0.235 59 A C 1.562 179.213 177.584 0.110 0.000 1.044 59 A CA 0.640 52.748 52.037 0.119 0.000 0.754 59 A CB -0.969 18.084 19.000 0.088 0.000 0.968 59 A HN 2.881 nan 8.150 nan 0.000 0.509 60 G N 0.598 109.453 108.800 0.092 0.000 2.141 60 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.231 60 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.231 60 G C 0.508 175.483 174.900 0.125 0.000 0.984 60 G CA 0.491 45.645 45.100 0.091 0.000 0.660 60 G HN 1.295 nan 8.290 nan 0.000 0.525 61 V N -0.048 119.954 119.914 0.146 0.000 2.939 61 V HA 0.322 4.442 4.120 -0.000 0.000 0.228 61 V C 2.302 178.436 176.094 0.067 0.000 1.162 61 V CA 1.238 63.665 62.300 0.213 0.000 1.222 61 V CB -0.245 31.786 31.823 0.347 0.000 1.053 61 V HN 0.216 nan 8.190 nan 0.000 0.504 62 L N 0.221 121.394 121.223 -0.083 0.000 2.591 62 L HA 0.521 4.861 4.340 -0.000 0.000 0.228 62 L C 0.809 177.559 176.870 -0.199 0.000 1.133 62 L CA 0.758 55.402 54.840 -0.327 0.000 0.880 62 L CB -0.150 41.592 42.059 -0.529 0.000 1.033 62 L HN 0.577 nan 8.230 nan 0.000 0.450 63 G N -0.525 108.228 108.800 -0.078 0.000 2.344 63 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.282 63 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.282 63 G C -0.352 174.548 174.900 -0.000 0.000 1.281 63 G CA -0.381 44.691 45.100 -0.047 0.000 0.877 63 G HN -0.146 nan 8.290 nan 0.000 0.494 64 E N -0.200 120.001 120.200 0.001 0.000 2.318 64 E HA 0.457 4.807 4.350 -0.000 0.000 0.193 64 E C 1.299 177.914 176.600 0.024 0.000 0.998 64 E CA 1.160 57.571 56.400 0.019 0.000 0.859 64 E CB 0.093 29.802 29.700 0.014 0.000 0.812 64 E HN 0.905 nan 8.360 nan 0.000 0.492 65 A N 0.291 123.117 122.820 0.010 0.000 2.306 65 A HA 0.741 5.061 4.320 -0.000 0.000 0.314 65 A C 0.053 177.655 177.584 0.030 0.000 1.164 65 A CA -0.092 51.954 52.037 0.014 0.000 0.822 65 A CB 0.851 19.848 19.000 -0.005 0.000 1.130 65 A HN 0.245 nan 8.150 nan 0.000 0.496 66 A N 1.411 124.264 122.820 0.055 0.000 2.386 66 A HA 0.554 4.874 4.320 -0.000 0.000 0.248 66 A C -0.194 177.417 177.584 0.044 0.000 1.082 66 A CA -0.218 51.879 52.037 0.101 0.000 0.789 66 A CB 0.183 19.276 19.000 0.155 0.000 1.025 66 A HN 1.160 nan 8.150 nan 0.000 0.490 67 L N 1.649 122.923 121.223 0.085 0.000 2.319 67 L HA 0.451 4.791 4.340 -0.000 0.000 0.281 67 L C -0.533 176.299 176.870 -0.065 0.000 1.005 67 L CA -0.421 54.430 54.840 0.017 0.000 0.828 67 L CB 1.092 43.164 42.059 0.021 0.000 1.227 67 L HN 0.744 nan 8.230 nan 0.000 0.415 68 K N 4.707 124.969 120.400 -0.229 0.000 2.360 68 K HA 0.341 4.661 4.320 -0.000 0.000 0.235 68 K C 0.400 176.827 176.600 -0.288 0.000 1.077 68 K CA -0.445 55.589 56.287 -0.422 0.000 1.035 68 K CB 1.233 33.443 32.500 -0.483 0.000 1.623 68 K HN 0.713 nan 8.250 nan 0.000 0.462 69 G N 3.420 112.052 108.800 -0.279 0.000 2.647 69 G HA2 0.012 3.972 3.960 -0.000 0.000 0.234 69 G HA3 0.012 3.972 3.960 -0.000 0.000 0.234 69 G C -1.996 172.604 174.900 -0.500 0.000 1.252 69 G CA -0.739 44.042 45.100 -0.530 0.000 0.846 69 G HN 0.263 nan 8.290 nan 0.000 0.589 70 P HA 0.099 nan 4.420 nan 0.000 0.272 70 P C -0.142 176.994 177.300 -0.273 0.000 1.230 70 P CA -0.328 62.573 63.100 -0.332 0.000 0.788 70 P CB 0.727 32.274 31.700 -0.256 0.000 0.949 71 M N 2.055 121.554 119.600 -0.168 0.000 2.188 71 M HA 0.251 4.731 4.480 -0.000 0.000 0.354 71 M C 0.462 176.713 176.300 -0.082 0.000 1.342 71 M CA 0.383 55.611 55.300 -0.119 0.000 1.117 71 M CB -0.329 32.210 32.600 -0.102 0.000 1.670 71 M HN 0.345 nan 8.290 nan 0.000 0.466 72 M N 2.964 122.537 119.600 -0.045 0.000 2.300 72 M HA 0.378 4.858 4.480 -0.000 0.000 0.348 72 M C 0.326 176.624 176.300 -0.003 0.000 1.151 72 M CA -0.366 54.927 55.300 -0.011 0.000 1.046 72 M CB 1.681 34.300 32.600 0.032 0.000 1.647 72 M HN 0.486 nan 8.290 nan 0.000 0.451 73 K N 1.175 121.572 120.400 -0.006 0.000 2.399 73 K HA 0.382 4.702 4.320 -0.000 0.000 0.247 73 K C -0.217 176.392 176.600 0.014 0.000 1.036 73 K CA -0.915 55.369 56.287 -0.005 0.000 0.977 73 K CB 0.790 33.286 32.500 -0.008 0.000 1.272 73 K HN 0.498 nan 8.250 nan 0.000 0.501 74 K N 1.761 122.170 120.400 0.016 0.000 2.489 74 K HA -0.127 4.193 4.320 -0.000 0.000 0.278 74 K C -0.552 176.061 176.600 0.021 0.000 1.000 74 K CA 0.678 56.982 56.287 0.028 0.000 1.012 74 K CB 0.264 32.779 32.500 0.024 0.000 0.903 74 K HN 0.442 nan 8.250 nan 0.000 0.485 75 E N 1.212 121.427 120.200 0.025 0.000 2.637 75 E HA -0.244 4.106 4.350 -0.000 0.000 0.265 75 E C -1.064 175.526 176.600 -0.017 0.000 1.073 75 E CA 1.040 57.447 56.400 0.011 0.000 0.778 75 E CB -1.394 28.315 29.700 0.015 0.000 1.362 75 E HN 0.671 nan 8.360 nan 0.000 0.413 76 Q N -1.002 118.782 119.800 -0.028 0.000 2.387 76 Q HA 0.808 5.148 4.340 -0.000 0.000 0.273 76 Q C -0.360 175.552 176.000 -0.146 0.000 1.089 76 Q CA -0.306 55.443 55.803 -0.090 0.000 0.824 76 Q CB 2.466 31.177 28.738 -0.046 0.000 1.367 76 Q HN 0.205 nan 8.270 nan 0.000 0.443 77 A N 1.297 123.878 122.820 -0.397 0.000 2.435 77 A HA 0.792 5.112 4.320 -0.000 0.000 0.296 77 A C -2.093 175.280 177.584 -0.351 0.000 1.147 77 A CA -0.438 51.333 52.037 -0.443 0.000 0.775 77 A CB 1.531 20.108 19.000 -0.705 0.000 1.340 77 A HN 0.654 nan 8.150 nan 0.000 0.427 78 Y N 0.098 120.355 120.300 -0.073 0.000 2.482 78 Y HA 0.602 5.152 4.550 -0.000 0.000 0.334 78 Y C -0.537 175.614 175.900 0.418 0.000 1.091 78 Y CA -0.552 57.679 58.100 0.218 0.000 1.027 78 Y CB 2.030 40.579 38.460 0.148 0.000 1.306 78 Y HN 0.710 nan 8.280 nan 0.000 0.446 79 S N 5.074 120.720 115.700 -0.090 0.000 2.638 79 S HA 0.832 5.302 4.470 -0.000 0.000 0.302 79 S C -1.549 172.889 174.600 -0.269 0.000 1.096 79 S CA -0.876 57.309 58.200 -0.025 0.000 0.953 79 S CB 1.806 65.054 63.200 0.080 0.000 1.107 79 S HN 0.580 nan 8.310 nan 0.000 0.503 80 L N 1.607 122.805 121.223 -0.043 0.000 2.580 80 L HA 0.346 4.685 4.340 -0.000 0.000 0.266 80 L C -0.929 175.846 176.870 -0.159 0.000 0.955 80 L CA -0.441 54.280 54.840 -0.200 0.000 0.886 80 L CB 2.258 44.194 42.059 -0.205 0.000 1.263 80 L HN 0.576 nan 8.230 nan 0.000 0.406 81 T N 3.157 117.576 114.554 -0.224 0.000 2.739 81 T HA 0.401 4.751 4.350 -0.000 0.000 0.298 81 T C -0.264 174.326 174.700 -0.183 0.000 0.929 81 T CA -0.081 61.962 62.100 -0.095 0.000 1.014 81 T CB -0.232 68.582 68.868 -0.089 0.000 0.914 81 T HN 0.060 nan 8.240 nan 0.000 0.509 82 F N 3.048 122.958 119.950 -0.066 0.000 2.445 82 F HA 0.297 4.824 4.527 -0.000 0.000 0.359 82 F C 1.611 177.397 175.800 -0.023 0.000 1.101 82 F CA -0.900 57.066 58.000 -0.057 0.000 1.177 82 F CB 0.616 39.635 39.000 0.030 0.000 1.110 82 F HN 0.439 nan 8.300 nan 0.000 0.522 83 T N -0.251 114.341 114.554 0.063 0.000 3.438 83 T HA 0.549 4.899 4.350 -0.000 0.000 0.244 83 T C -0.578 174.168 174.700 0.075 0.000 1.269 83 T CA -0.597 61.535 62.100 0.053 0.000 1.371 83 T CB -0.137 68.724 68.868 -0.011 0.000 1.002 83 T HN 0.568 nan 8.240 nan 0.000 0.637 84 E N 0.708 121.005 120.200 0.162 0.000 2.748 84 E HA 0.517 4.867 4.350 -0.000 0.000 0.320 84 E C -0.841 175.924 176.600 0.275 0.000 0.996 84 E CA -0.357 56.155 56.400 0.187 0.000 0.835 84 E CB 1.059 30.867 29.700 0.180 0.000 1.265 84 E HN 0.548 nan 8.360 nan 0.000 0.420 85 A N 2.554 125.471 122.820 0.161 0.000 2.462 85 A HA 0.713 5.033 4.320 -0.000 0.000 0.243 85 A C 0.705 178.318 177.584 0.048 0.000 1.076 85 A CA 1.028 53.123 52.037 0.097 0.000 0.773 85 A CB 0.100 19.129 19.000 0.048 0.000 1.010 85 A HN 1.213 nan 8.150 nan 0.000 0.493 86 G N 0.112 108.832 108.800 -0.134 0.000 2.345 86 G HA2 0.420 4.380 3.960 -0.000 0.000 0.310 86 G HA3 0.420 4.380 3.960 -0.000 0.000 0.310 86 G C -0.720 173.703 174.900 -0.795 0.000 1.476 86 G CA -0.373 44.493 45.100 -0.388 0.000 0.978 86 G HN 0.956 nan 8.290 nan 0.000 0.656 87 T N 1.250 115.433 114.554 -0.619 0.000 2.743 87 T HA 0.562 4.912 4.350 -0.000 0.000 0.293 87 T C -1.062 173.349 174.700 -0.481 0.000 0.945 87 T CA 0.226 62.042 62.100 -0.475 0.000 1.030 87 T CB 0.508 69.252 68.868 -0.205 0.000 0.912 87 T HN 0.380 nan 8.240 nan 0.000 0.483 88 Y N 1.798 122.204 120.300 0.176 0.000 2.388 88 Y HA 0.396 4.946 4.550 -0.000 0.000 0.328 88 Y C 0.170 176.324 175.900 0.423 0.000 0.963 88 Y CA -1.751 56.558 58.100 0.348 0.000 1.240 88 Y CB 0.468 39.239 38.460 0.518 0.000 1.118 88 Y HN 0.564 nan 8.280 nan 0.000 0.484 89 D N 2.786 123.443 120.400 0.428 0.000 2.304 89 D HA 0.385 5.025 4.640 -0.000 0.000 0.247 89 D C -0.678 175.740 176.300 0.197 0.000 1.089 89 D CA 0.261 54.404 54.000 0.240 0.000 0.910 89 D CB 0.794 41.658 40.800 0.106 0.000 1.199 89 D HN 0.472 nan 8.370 nan 0.000 0.426 90 Y N -1.595 118.583 120.300 -0.204 0.000 2.655 90 Y HA 0.619 5.169 4.550 -0.000 0.000 0.336 90 Y C -0.831 174.919 175.900 -0.249 0.000 1.154 90 Y CA -1.137 56.631 58.100 -0.553 0.000 1.055 90 Y CB 1.200 38.805 38.460 -1.426 0.000 1.295 90 Y HN 0.539 nan 8.280 nan 0.000 0.465 91 H N -0.494 118.436 119.070 -0.234 0.000 2.942 91 H HA 0.582 5.138 4.556 -0.000 0.000 0.316 91 H C -1.550 173.803 175.328 0.041 0.000 1.323 91 H CA -1.246 54.733 56.048 -0.116 0.000 1.144 91 H CB 1.587 31.245 29.762 -0.173 0.000 1.866 91 H HN 1.045 nan 8.280 nan 0.000 0.545 92 C N 2.519 121.858 119.300 0.065 0.000 2.264 92 C HA 0.269 4.729 4.460 -0.000 0.000 0.324 92 C C 1.838 176.825 174.990 -0.004 0.000 1.267 92 C CA 0.394 59.413 59.018 0.001 0.000 1.618 92 C CB -0.620 27.130 27.740 0.017 0.000 2.278 92 C HN 0.886 nan 8.230 nan 0.000 0.499 93 T N 6.125 120.652 114.554 -0.045 0.000 2.564 93 T HA -0.163 4.187 4.350 -0.000 0.000 0.264 93 T C -0.603 174.094 174.700 -0.005 0.000 1.100 93 T CA 2.739 64.894 62.100 0.091 0.000 1.171 93 T CB -1.025 67.886 68.868 0.072 0.000 0.863 93 T HN 0.809 nan 8.240 nan 0.000 0.430 94 P HA -0.022 nan 4.420 nan 0.000 0.229 94 P C -0.264 176.894 177.300 -0.238 0.000 1.160 94 P CA 1.145 64.073 63.100 -0.286 0.000 0.777 94 P CB -0.156 31.245 31.700 -0.498 0.000 0.814 95 H N 0.795 119.800 119.070 -0.108 0.000 2.340 95 H HA 0.230 4.786 4.556 -0.000 0.000 0.233 95 H C -1.627 173.372 175.328 -0.549 0.000 1.435 95 H CA -2.146 53.620 56.048 -0.471 0.000 1.389 95 H CB 0.732 30.066 29.762 -0.714 0.000 1.491 95 H HN 0.080 nan 8.280 nan 0.000 0.518 96 P HA -0.242 nan 4.420 nan 0.000 0.222 96 P C 1.020 178.276 177.300 -0.073 0.000 1.142 96 P CA 1.086 64.147 63.100 -0.065 0.000 0.788 96 P CB -0.153 31.510 31.700 -0.061 0.000 0.767 97 F N -2.416 117.561 119.950 0.045 0.000 2.661 97 F HA 0.241 4.768 4.527 0.000 0.000 0.298 97 F C 1.250 177.055 175.800 0.008 0.000 1.137 97 F CA -0.350 57.656 58.000 0.010 0.000 1.454 97 F CB -1.354 37.646 39.000 0.000 0.000 1.103 97 F HN -0.280 nan 8.300 nan 0.000 0.577 98 M N 2.477 121.837 119.600 -0.401 0.000 2.151 98 M HA 0.335 4.815 4.480 -0.000 0.000 0.349 98 M C -0.425 175.875 176.300 0.001 0.000 1.284 98 M CA 0.396 55.535 55.300 -0.268 0.000 1.173 98 M CB 0.712 33.004 32.600 -0.513 0.000 1.469 98 M HN 0.071 nan 8.290 nan 0.000 0.439 99 R N 1.123 121.657 120.500 0.057 0.000 2.803 99 R HA 0.880 5.220 4.340 -0.000 0.000 0.276 99 R C -0.171 176.076 176.300 -0.088 0.000 0.978 99 R CA -0.802 55.291 56.100 -0.011 0.000 0.939 99 R CB 2.363 32.626 30.300 -0.063 0.000 1.179 99 R HN 0.776 nan 8.270 nan 0.000 0.472 100 G N 0.568 108.948 108.800 -0.700 0.000 2.708 100 G HA2 0.516 4.476 3.960 -0.000 0.000 0.289 100 G HA3 0.516 4.476 3.960 -0.000 0.000 0.289 100 G C -1.746 172.728 174.900 -0.711 0.000 1.416 100 G CA -0.445 44.151 45.100 -0.840 0.000 0.829 100 G HN 0.379 nan 8.290 nan 0.000 0.480 101 K N -0.620 119.716 120.400 -0.107 0.000 2.502 101 K HA 0.672 4.992 4.320 -0.000 0.000 0.257 101 K C -1.857 174.882 176.600 0.232 0.000 0.938 101 K CA -0.663 55.690 56.287 0.110 0.000 0.819 101 K CB 2.786 35.291 32.500 0.008 0.000 1.333 101 K HN 0.346 nan 8.250 nan 0.000 0.434 102 V N 3.285 123.320 119.914 0.202 0.000 2.447 102 V HA 0.289 4.409 4.120 -0.000 0.000 0.292 102 V C -0.793 175.192 176.094 -0.181 0.000 1.021 102 V CA -0.920 61.371 62.300 -0.015 0.000 0.850 102 V CB 1.683 33.451 31.823 -0.092 0.000 1.005 102 V HN 0.523 nan 8.190 nan 0.000 0.426 103 V N 5.890 125.590 119.914 -0.357 0.000 2.364 103 V HA 0.391 4.511 4.120 -0.000 0.000 0.272 103 V C 0.040 175.952 176.094 -0.303 0.000 1.036 103 V CA -0.502 61.551 62.300 -0.410 0.000 0.880 103 V CB 1.661 33.065 31.823 -0.698 0.000 0.991 103 V HN 0.596 nan 8.190 nan 0.000 0.460 104 V N 5.735 125.522 119.914 -0.212 0.000 2.370 104 V HA 0.435 4.555 4.120 -0.000 0.000 0.279 104 V C 0.161 176.233 176.094 -0.037 0.000 1.029 104 V CA -0.444 61.807 62.300 -0.082 0.000 0.870 104 V CB 1.204 33.071 31.823 0.073 0.000 0.984 104 V HN 0.960 nan 8.190 nan 0.000 0.451 105 E N 0.000 120.199 120.200 -0.001 0.000 2.725 105 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 105 E CA 0.000 56.412 56.400 0.019 0.000 0.976 105 E CB 0.000 29.726 29.700 0.044 0.000 0.812 105 E HN 0.000 nan 8.360 nan 0.000 0.440