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 2gb2_1_A DATA FIRST_RESID 1 DATA SEQUENCE DKATIPSESP FAAAEVADGA IVVDIAKMKY ETPELHVKVG DTVTWINREA DATA SEQUENCE MGHNVHFVAG 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 0.000 176.250 176.300 -0.084 0.000 2.045 1 D CA 0.000 53.958 54.000 -0.070 0.000 0.868 1 D CB 0.000 40.738 40.800 -0.103 0.000 0.688 2 K N -0.170 120.164 120.400 -0.111 0.000 2.404 2 K HA 0.541 4.836 4.320 -0.041 0.000 0.194 2 K C 0.129 176.555 176.600 -0.289 0.000 1.023 2 K CA 0.172 56.383 56.287 -0.127 0.000 1.094 2 K CB 0.733 33.197 32.500 -0.060 0.000 0.841 2 K HN 0.318 nan 8.250 nan 0.000 0.523 3 A N 0.759 123.353 122.820 -0.377 0.000 2.515 3 A HA 0.492 4.787 4.320 -0.041 0.000 0.298 3 A C -0.452 176.914 177.584 -0.363 0.000 1.059 3 A CA -0.801 50.912 52.037 -0.540 0.000 0.698 3 A CB 1.203 19.608 19.000 -0.993 0.000 1.289 3 A HN 0.106 nan 8.150 nan 0.000 0.404 4 T N -1.066 113.298 114.554 -0.317 0.000 2.950 4 T HA 0.758 5.083 4.350 -0.041 0.000 0.288 4 T C -0.394 174.158 174.700 -0.247 0.000 1.035 4 T CA -0.539 61.425 62.100 -0.227 0.000 1.028 4 T CB 0.931 69.706 68.868 -0.155 0.000 1.109 4 T HN 0.472 nan 8.240 nan 0.000 0.514 5 I N 2.864 123.325 120.570 -0.181 0.000 2.371 5 I HA 0.282 4.427 4.170 -0.041 0.000 0.282 5 I C -1.647 174.397 176.117 -0.121 0.000 1.031 5 I CA -2.302 58.895 61.300 -0.170 0.000 1.180 5 I CB 1.681 39.627 38.000 -0.090 0.000 1.336 5 I HN 0.531 nan 8.210 nan 0.000 0.467 6 P HA -0.103 nan 4.420 nan 0.000 0.215 6 P C 0.390 177.652 177.300 -0.064 0.000 1.153 6 P CA 1.002 64.039 63.100 -0.105 0.000 0.853 6 P CB 0.296 31.918 31.700 -0.129 0.000 0.788 7 S N -0.957 114.739 115.700 -0.007 0.000 2.733 7 S HA 0.164 4.609 4.470 -0.041 0.000 0.294 7 S C 0.697 175.419 174.600 0.204 0.000 1.149 7 S CA -0.642 57.615 58.200 0.094 0.000 1.034 7 S CB 0.727 64.025 63.200 0.164 0.000 1.015 7 S HN -0.052 nan 8.310 nan 0.000 0.486 8 E N 1.969 122.263 120.200 0.157 0.000 2.268 8 E HA -0.033 4.292 4.350 -0.041 0.000 0.195 8 E C 0.644 177.360 176.600 0.194 0.000 0.995 8 E CA 0.344 56.858 56.400 0.189 0.000 0.836 8 E CB 0.131 29.883 29.700 0.085 0.000 0.763 8 E HN 0.492 nan 8.360 nan 0.000 0.491 9 S N 1.533 117.347 115.700 0.190 0.000 2.562 9 S HA 0.226 4.671 4.470 -0.041 0.000 0.275 9 S C -2.413 172.344 174.600 0.261 0.000 1.281 9 S CA -1.861 56.438 58.200 0.166 0.000 1.045 9 S CB 0.944 64.228 63.200 0.141 0.000 0.962 9 S HN -0.222 nan 8.310 nan 0.000 0.503 10 P HA 0.353 nan 4.420 nan 0.000 0.273 10 P C -0.836 176.551 177.300 0.145 0.000 1.250 10 P CA -0.245 62.896 63.100 0.069 0.000 0.793 10 P CB 0.186 31.864 31.700 -0.037 0.000 1.011 11 F N -2.677 117.336 119.950 0.105 0.000 2.692 11 F HA 0.814 5.318 4.527 -0.039 0.000 0.320 11 F C -0.746 175.096 175.800 0.070 0.000 1.123 11 F CA -2.046 55.997 58.000 0.072 0.000 0.961 11 F CB 0.316 39.352 39.000 0.061 0.000 1.383 11 F HN 0.292 nan 8.300 nan 0.000 0.483 12 A N 0.686 123.667 122.820 0.267 0.000 2.462 12 A HA 0.552 4.847 4.320 -0.041 0.000 0.243 12 A C 1.316 178.998 177.584 0.164 0.000 1.076 12 A CA 0.027 52.154 52.037 0.151 0.000 0.773 12 A CB 0.031 19.114 19.000 0.138 0.000 1.010 12 A HN 1.565 nan 8.150 nan 0.000 0.493 13 A N 2.494 125.361 122.820 0.078 0.000 1.958 13 A HA -0.015 4.280 4.320 -0.041 0.000 0.221 13 A C 2.267 179.925 177.584 0.124 0.000 1.178 13 A CA 2.566 54.655 52.037 0.087 0.000 0.642 13 A CB -0.926 18.109 19.000 0.058 0.000 0.816 13 A HN 1.817 nan 8.150 nan 0.000 0.453 14 A N -0.689 122.197 122.820 0.110 0.000 2.121 14 A HA -0.063 4.233 4.320 -0.041 0.000 0.218 14 A C 1.657 179.305 177.584 0.107 0.000 1.154 14 A CA 1.329 53.422 52.037 0.092 0.000 0.679 14 A CB -0.362 18.680 19.000 0.070 0.000 0.795 14 A HN 0.671 nan 8.150 nan 0.000 0.458 15 E N -0.240 120.063 120.200 0.172 0.000 2.479 15 E HA 0.151 4.476 4.350 -0.041 0.000 0.193 15 E C -0.375 176.316 176.600 0.153 0.000 1.049 15 E CA -0.437 56.052 56.400 0.148 0.000 0.870 15 E CB 0.260 30.071 29.700 0.186 0.000 0.944 15 E HN 0.340 nan 8.360 nan 0.000 0.492 16 V N 2.241 122.296 119.914 0.235 0.000 2.788 16 V HA -0.025 4.071 4.120 -0.041 0.000 0.307 16 V C 0.650 176.789 176.094 0.075 0.000 1.069 16 V CA 0.042 62.471 62.300 0.216 0.000 1.173 16 V CB 0.629 32.562 31.823 0.184 0.000 0.925 16 V HN 0.206 nan 8.190 nan 0.000 0.492 17 A N 4.132 126.972 122.820 0.033 0.000 2.425 17 A HA 0.319 4.614 4.320 -0.041 0.000 0.249 17 A C 0.123 177.707 177.584 0.000 0.000 1.084 17 A CA -0.625 51.404 52.037 -0.013 0.000 0.781 17 A CB -0.036 18.940 19.000 -0.040 0.000 1.019 17 A HN 0.868 nan 8.150 nan 0.000 0.490 18 D N 0.787 121.182 120.400 -0.008 0.000 2.488 18 D HA 0.369 4.985 4.640 -0.041 0.000 0.238 18 D C 1.392 177.687 176.300 -0.008 0.000 1.138 18 D CA 1.955 55.952 54.000 -0.005 0.000 0.873 18 D CB 0.618 41.413 40.800 -0.008 0.000 1.183 18 D HN 1.077 nan 8.370 nan 0.000 0.458 19 G N 0.898 109.694 108.800 -0.005 0.000 2.225 19 G HA2 -0.218 3.718 3.960 -0.041 0.000 0.254 19 G HA3 -0.218 3.718 3.960 -0.041 0.000 0.254 19 G C 0.555 175.449 174.900 -0.010 0.000 0.988 19 G CA 0.310 45.405 45.100 -0.008 0.000 0.625 19 G HN 0.890 nan 8.290 nan 0.000 0.527 20 A N 0.969 123.784 122.820 -0.008 0.000 2.445 20 A HA 0.569 4.865 4.320 -0.041 0.000 0.242 20 A C 0.556 178.122 177.584 -0.030 0.000 1.075 20 A CA 0.198 52.226 52.037 -0.014 0.000 0.777 20 A CB 0.179 19.182 19.000 0.005 0.000 1.013 20 A HN 0.663 nan 8.150 nan 0.000 0.493 21 I N 3.339 123.875 120.570 -0.058 0.000 2.291 21 I HA 0.178 4.323 4.170 -0.041 0.000 0.292 21 I C 0.031 176.066 176.117 -0.138 0.000 1.064 21 I CA -0.282 60.968 61.300 -0.083 0.000 1.269 21 I CB 0.301 38.247 38.000 -0.090 0.000 1.418 21 I HN 0.229 nan 8.210 nan 0.000 0.485 22 V N 7.662 127.516 119.914 -0.100 0.000 2.498 22 V HA 0.289 4.384 4.120 -0.041 0.000 0.279 22 V C 0.323 176.337 176.094 -0.134 0.000 1.048 22 V CA -0.549 61.685 62.300 -0.110 0.000 0.967 22 V CB 1.965 33.768 31.823 -0.033 0.000 0.988 22 V HN 0.405 nan 8.190 nan 0.000 0.473 23 V N 4.521 124.305 119.914 -0.217 0.000 2.357 23 V HA 0.371 4.466 4.120 -0.041 0.000 0.284 23 V C -0.209 175.920 176.094 0.059 0.000 1.018 23 V CA -0.797 61.431 62.300 -0.120 0.000 0.841 23 V CB 1.557 33.197 31.823 -0.305 0.000 0.991 23 V HN 0.794 nan 8.190 nan 0.000 0.437 24 D N 4.179 124.642 120.400 0.104 0.000 2.304 24 D HA 0.471 5.086 4.640 -0.041 0.000 0.247 24 D C -0.192 176.224 176.300 0.193 0.000 1.089 24 D CA 0.083 54.162 54.000 0.132 0.000 0.910 24 D CB 1.990 42.841 40.800 0.086 0.000 1.199 24 D HN 0.364 nan 8.370 nan 0.000 0.426 25 I N 1.367 122.042 120.570 0.175 0.000 2.355 25 I HA 0.571 4.716 4.170 -0.041 0.000 0.288 25 I C -0.056 176.079 176.117 0.029 0.000 0.999 25 I CA -0.496 60.854 61.300 0.083 0.000 1.163 25 I CB 1.405 39.438 38.000 0.054 0.000 1.316 25 I HN 0.247 nan 8.210 nan 0.000 0.454 26 A N 4.924 127.737 122.820 -0.012 0.000 2.604 26 A HA 0.614 4.909 4.320 -0.041 0.000 0.295 26 A C -0.173 177.406 177.584 -0.009 0.000 1.067 26 A CA -0.768 51.278 52.037 0.015 0.000 0.683 26 A CB 1.232 20.254 19.000 0.037 0.000 1.281 26 A HN 0.727 nan 8.150 nan 0.000 0.407 27 K N 1.945 122.352 120.400 0.011 0.000 3.071 27 K HA -0.170 4.125 4.320 -0.041 0.000 0.265 27 K C 0.116 176.707 176.600 -0.015 0.000 1.060 27 K CA 0.784 57.074 56.287 0.005 0.000 0.767 27 K CB -1.448 31.056 32.500 0.006 0.000 1.241 27 K HN 1.148 nan 8.250 nan 0.000 0.486 28 M N -2.169 117.411 119.600 -0.033 0.000 2.576 28 M HA -0.219 4.236 4.480 -0.041 0.000 0.200 28 M C -0.499 175.718 176.300 -0.137 0.000 0.487 28 M CA 1.764 57.024 55.300 -0.067 0.000 0.553 28 M CB -1.861 30.771 32.600 0.053 0.000 2.042 28 M HN 0.367 nan 8.290 nan 0.000 0.758 29 K N -0.828 119.446 120.400 -0.211 0.000 2.508 29 K HA 0.571 4.867 4.320 -0.041 0.000 0.260 29 K C -0.972 175.497 176.600 -0.219 0.000 0.949 29 K CA -0.781 55.395 56.287 -0.185 0.000 0.834 29 K CB 1.660 34.142 32.500 -0.030 0.000 1.365 29 K HN -0.099 nan 8.250 nan 0.000 0.437 30 Y N 1.860 122.176 120.300 0.028 0.000 2.480 30 Y HA 0.009 4.538 4.550 -0.035 0.000 0.341 30 Y C 1.413 177.373 175.900 0.100 0.000 1.031 30 Y CA 0.030 58.202 58.100 0.120 0.000 1.295 30 Y CB 0.382 38.978 38.460 0.226 0.000 1.162 30 Y HN 0.645 nan 8.280 nan 0.000 0.523 31 E N 1.414 121.750 120.200 0.228 0.000 2.347 31 E HA -0.063 4.262 4.350 -0.041 0.000 0.196 31 E C -0.086 176.592 176.600 0.130 0.000 1.008 31 E CA 0.860 57.341 56.400 0.136 0.000 0.852 31 E CB 0.228 29.988 29.700 0.100 0.000 0.783 31 E HN 0.540 nan 8.360 nan 0.000 0.505 32 T N 2.273 116.926 114.554 0.164 0.000 3.253 32 T HA 0.143 4.468 4.350 -0.041 0.000 0.391 32 T C -2.016 172.785 174.700 0.169 0.000 1.527 32 T CA -1.260 60.918 62.100 0.130 0.000 1.268 32 T CB 1.389 70.309 68.868 0.087 0.000 1.126 32 T HN 0.047 nan 8.240 nan 0.000 0.620 33 P HA 0.037 nan 4.420 nan 0.000 0.233 33 P C 0.206 177.549 177.300 0.071 0.000 1.167 33 P CA 0.612 63.787 63.100 0.125 0.000 0.770 33 P CB 0.632 32.393 31.700 0.102 0.000 0.837 34 E N 0.292 120.544 120.200 0.087 0.000 2.267 34 E HA 0.390 4.715 4.350 -0.041 0.000 0.248 34 E C -1.589 175.079 176.600 0.113 0.000 0.899 34 E CA -0.903 55.544 56.400 0.078 0.000 0.764 34 E CB 0.675 30.435 29.700 0.100 0.000 1.227 34 E HN -0.123 nan 8.360 nan 0.000 0.421 35 L N 4.799 126.055 121.223 0.055 0.000 2.322 35 L HA 0.413 4.728 4.340 -0.041 0.000 0.281 35 L C -1.276 175.567 176.870 -0.045 0.000 1.014 35 L CA -0.462 54.410 54.840 0.053 0.000 0.815 35 L CB 1.311 43.372 42.059 0.003 0.000 1.247 35 L HN 0.562 nan 8.230 nan 0.000 0.421 36 H N 4.977 124.028 119.070 -0.032 0.000 2.504 36 H HA 0.643 5.174 4.556 -0.042 0.000 0.322 36 H C -0.581 174.714 175.328 -0.054 0.000 1.055 36 H CA -0.481 55.542 56.048 -0.040 0.000 1.231 36 H CB 1.754 31.502 29.762 -0.024 0.000 1.417 36 H HN 0.601 nan 8.280 nan 0.000 0.472 37 V N 0.427 120.338 119.914 -0.004 0.000 3.158 37 V HA 0.555 4.650 4.120 -0.041 0.000 0.311 37 V C -0.484 175.609 176.094 -0.001 0.000 1.181 37 V CA -1.209 61.078 62.300 -0.020 0.000 1.054 37 V CB 2.532 34.306 31.823 -0.081 0.000 1.085 37 V HN 0.550 nan 8.190 nan 0.000 0.446 38 K N 0.682 121.089 120.400 0.013 0.000 2.095 38 K HA 0.689 4.984 4.320 -0.041 0.000 0.252 38 K C -0.818 175.810 176.600 0.047 0.000 0.977 38 K CA -0.831 55.474 56.287 0.029 0.000 0.900 38 K CB 2.011 34.526 32.500 0.025 0.000 1.060 38 K HN 0.593 nan 8.250 nan 0.000 0.449 39 V N 1.946 121.894 119.914 0.057 0.000 2.617 39 V HA 0.036 4.131 4.120 -0.041 0.000 0.304 39 V C 1.382 177.511 176.094 0.058 0.000 1.040 39 V CA 1.859 64.203 62.300 0.074 0.000 1.149 39 V CB 0.224 32.085 31.823 0.064 0.000 0.914 39 V HN 1.158 nan 8.190 nan 0.000 0.487 40 G N 3.636 112.476 108.800 0.067 0.000 2.213 40 G HA2 -0.182 3.754 3.960 -0.041 0.000 0.236 40 G HA3 -0.182 3.754 3.960 -0.041 0.000 0.236 40 G C -0.009 174.915 174.900 0.041 0.000 0.991 40 G CA 0.031 45.154 45.100 0.038 0.000 0.629 40 G HN 0.654 nan 8.290 nan 0.000 0.517 41 D N 1.317 121.756 120.400 0.066 0.000 2.341 41 D HA 0.514 5.129 4.640 -0.041 0.000 0.245 41 D C 0.362 176.713 176.300 0.085 0.000 1.106 41 D CA 0.632 54.665 54.000 0.055 0.000 0.905 41 D CB 1.069 41.894 40.800 0.041 0.000 1.202 41 D HN 0.070 nan 8.370 nan 0.000 0.426 42 T N 1.420 115.995 114.554 0.035 0.000 2.744 42 T HA 0.344 4.669 4.350 -0.041 0.000 0.291 42 T C 0.058 174.758 174.700 0.000 0.000 0.957 42 T CA -0.584 61.527 62.100 0.019 0.000 1.002 42 T CB 0.901 69.758 68.868 -0.019 0.000 0.919 42 T HN -0.036 nan 8.240 nan 0.000 0.468 43 V N 4.240 124.158 119.914 0.008 0.000 2.481 43 V HA 0.496 4.592 4.120 -0.041 0.000 0.286 43 V C 0.367 176.312 176.094 -0.249 0.000 1.042 43 V CA -0.577 61.603 62.300 -0.200 0.000 0.928 43 V CB 1.729 33.368 31.823 -0.306 0.000 0.986 43 V HN 0.933 nan 8.190 nan 0.000 0.462 44 T N 4.382 118.765 114.554 -0.284 0.000 2.840 44 T HA 0.384 4.710 4.350 -0.041 0.000 0.287 44 T C -0.700 173.905 174.700 -0.158 0.000 0.991 44 T CA -0.317 61.734 62.100 -0.081 0.000 0.964 44 T CB 0.742 69.650 68.868 0.066 0.000 0.954 44 T HN 0.573 nan 8.240 nan 0.000 0.438 45 W N 3.790 125.133 121.300 0.071 0.000 2.316 45 W HA 0.543 5.176 4.660 -0.045 0.000 0.311 45 W C -0.340 176.214 176.519 0.059 0.000 1.217 45 W CA -0.862 56.539 57.345 0.094 0.000 1.199 45 W CB 0.658 30.199 29.460 0.135 0.000 1.202 45 W HN 0.421 nan 8.180 nan 0.000 0.528 46 I N 3.507 124.224 120.570 0.245 0.000 2.418 46 I HA 0.069 4.215 4.170 -0.041 0.000 0.287 46 I C 0.079 176.294 176.117 0.164 0.000 1.008 46 I CA -0.831 60.556 61.300 0.146 0.000 1.104 46 I CB 1.458 39.510 38.000 0.087 0.000 1.264 46 I HN 0.245 nan 8.210 nan 0.000 0.438 47 N N 5.821 124.607 118.700 0.145 0.000 2.442 47 N HA 0.170 4.885 4.740 -0.041 0.000 0.265 47 N C 0.481 176.060 175.510 0.115 0.000 1.138 47 N CA -0.027 53.118 53.050 0.159 0.000 0.956 47 N CB 0.867 39.455 38.487 0.169 0.000 1.067 47 N HN 0.386 nan 8.380 nan 0.000 0.474 48 R N 1.919 122.486 120.500 0.112 0.000 2.393 48 R HA 0.244 4.560 4.340 -0.041 0.000 0.244 48 R C -0.311 176.036 176.300 0.079 0.000 0.920 48 R CA 0.093 56.242 56.100 0.082 0.000 1.076 48 R CB 0.214 30.556 30.300 0.070 0.000 1.119 48 R HN 0.654 nan 8.270 nan 0.000 0.524 49 E N -0.661 119.603 120.200 0.106 0.000 2.281 49 E HA 0.476 4.801 4.350 -0.041 0.000 0.262 49 E C 0.260 176.899 176.600 0.066 0.000 0.933 49 E CA -0.383 56.073 56.400 0.095 0.000 0.809 49 E CB 1.611 31.399 29.700 0.147 0.000 1.242 49 E HN -0.115 nan 8.360 nan 0.000 0.418 50 A N 1.596 124.439 122.820 0.039 0.000 1.908 50 A HA -0.159 4.136 4.320 -0.041 0.000 0.218 50 A C 1.160 178.734 177.584 -0.017 0.000 1.181 50 A CA 1.327 53.372 52.037 0.013 0.000 0.627 50 A CB -0.263 18.744 19.000 0.010 0.000 0.818 50 A HN 0.527 nan 8.150 nan 0.000 0.445 51 M N 0.861 120.437 119.600 -0.039 0.000 2.228 51 M HA 0.446 4.901 4.480 -0.041 0.000 0.351 51 M C 0.648 176.767 176.300 -0.302 0.000 1.233 51 M CA -0.962 54.255 55.300 -0.137 0.000 1.129 51 M CB 0.122 32.631 32.600 -0.152 0.000 1.604 51 M HN 0.224 nan 8.290 nan 0.000 0.457 52 G N 4.620 113.274 108.800 -0.244 0.000 2.441 52 G HA2 0.324 4.259 3.960 -0.041 0.000 0.243 52 G HA3 0.324 4.259 3.960 -0.041 0.000 0.243 52 G C -0.691 173.958 174.900 -0.418 0.000 1.281 52 G CA -0.280 44.679 45.100 -0.236 0.000 0.854 52 G HN 0.818 nan 8.290 nan 0.000 0.560 53 H N 0.656 119.741 119.070 0.025 0.000 2.980 53 H HA 0.366 4.895 4.556 -0.044 0.000 0.367 53 H C -0.112 175.191 175.328 -0.042 0.000 1.206 53 H CA -0.719 55.339 56.048 0.016 0.000 1.126 53 H CB 2.612 32.395 29.762 0.035 0.000 1.838 53 H HN 0.698 nan 8.280 nan 0.000 0.552 54 N N -0.154 118.591 118.700 0.075 0.000 3.229 54 N HA 0.402 5.118 4.740 -0.041 0.000 0.315 54 N C -1.000 174.470 175.510 -0.066 0.000 1.520 54 N CA -0.617 52.392 53.050 -0.069 0.000 0.769 54 N CB 1.274 39.655 38.487 -0.177 0.000 1.766 54 N HN 0.332 nan 8.380 nan 0.000 0.618 55 V N -3.065 116.695 119.914 -0.256 0.000 2.604 55 V HA 0.631 4.726 4.120 -0.041 0.000 0.305 55 V C -0.942 175.014 176.094 -0.230 0.000 1.043 55 V CA -0.586 61.484 62.300 -0.382 0.000 0.888 55 V CB 1.125 32.341 31.823 -1.013 0.000 0.995 55 V HN 0.956 nan 8.190 nan 0.000 0.429 56 H N 4.124 122.932 119.070 -0.436 0.000 2.924 56 H HA 0.653 5.185 4.556 -0.041 0.000 0.333 56 H C -2.063 173.044 175.328 -0.368 0.000 0.979 56 H CA -0.856 54.968 56.048 -0.373 0.000 1.326 56 H CB 1.536 30.938 29.762 -0.601 0.000 1.600 56 H HN 0.685 nan 8.280 nan 0.000 0.520 57 F N 5.400 125.470 119.950 0.200 0.000 2.444 57 F HA 0.232 4.737 4.527 -0.037 0.000 0.342 57 F C 0.387 176.319 175.800 0.220 0.000 1.121 57 F CA -0.809 57.302 58.000 0.186 0.000 0.997 57 F CB 1.353 40.444 39.000 0.151 0.000 1.130 57 F HN 0.284 nan 8.300 nan 0.000 0.454 58 V N 1.028 121.118 119.914 0.294 0.000 3.319 58 V HA 0.725 4.820 4.120 -0.041 0.000 0.303 58 V C 0.628 176.851 176.094 0.215 0.000 1.094 58 V CA -1.182 61.254 62.300 0.227 0.000 1.106 58 V CB 0.351 32.251 31.823 0.128 0.000 1.099 58 V HN 0.940 nan 8.190 nan 0.000 0.476 59 A N 1.478 124.395 122.820 0.163 0.000 2.531 59 A HA 0.489 4.785 4.320 -0.041 0.000 0.236 59 A C 1.593 179.248 177.584 0.119 0.000 1.062 59 A CA 0.609 52.720 52.037 0.124 0.000 0.760 59 A CB -0.833 18.223 19.000 0.093 0.000 0.995 59 A HN 2.833 nan 8.150 nan 0.000 0.501 60 G N 0.504 109.369 108.800 0.109 0.000 2.199 60 G HA2 -0.248 3.687 3.960 -0.041 0.000 0.254 60 G HA3 -0.248 3.687 3.960 -0.041 0.000 0.254 60 G C 0.787 175.778 174.900 0.152 0.000 0.982 60 G CA 0.715 45.880 45.100 0.108 0.000 0.632 60 G HN 1.207 nan 8.290 nan 0.000 0.529 61 V N 0.428 120.464 119.914 0.203 0.000 2.391 61 V HA 0.249 4.344 4.120 -0.041 0.000 0.237 61 V C 2.473 178.768 176.094 0.335 0.000 1.046 61 V CA 1.791 64.280 62.300 0.316 0.000 1.053 61 V CB -0.238 31.832 31.823 0.413 0.000 0.704 61 V HN 0.299 nan 8.190 nan 0.000 0.475 62 L N -0.331 120.972 121.223 0.134 0.000 2.592 62 L HA 0.503 4.819 4.340 -0.041 0.000 0.227 62 L C 0.839 177.670 176.870 -0.064 0.000 1.127 62 L CA 0.690 55.466 54.840 -0.107 0.000 0.884 62 L CB -0.000 41.828 42.059 -0.384 0.000 1.065 62 L HN 0.553 nan 8.230 nan 0.000 0.457 63 G N -0.678 108.137 108.800 0.026 0.000 2.345 63 G HA2 -0.032 3.903 3.960 -0.041 0.000 0.285 63 G HA3 -0.032 3.903 3.960 -0.041 0.000 0.285 63 G C -0.205 174.718 174.900 0.039 0.000 1.297 63 G CA -0.529 44.581 45.100 0.017 0.000 0.875 63 G HN -0.012 nan 8.290 nan 0.000 0.506 64 E N -0.138 120.078 120.200 0.026 0.000 2.051 64 E HA 0.172 4.497 4.350 -0.041 0.000 0.192 64 E C 1.665 178.289 176.600 0.040 0.000 0.991 64 E CA 1.140 57.560 56.400 0.034 0.000 0.799 64 E CB -0.028 29.686 29.700 0.022 0.000 0.748 64 E HN 0.729 nan 8.360 nan 0.000 0.449 65 A N 1.122 123.960 122.820 0.030 0.000 2.322 65 A HA 0.552 4.847 4.320 -0.041 0.000 0.269 65 A C 0.031 177.653 177.584 0.062 0.000 1.094 65 A CA -0.109 51.951 52.037 0.037 0.000 0.807 65 A CB 0.519 19.529 19.000 0.016 0.000 1.047 65 A HN 0.217 nan 8.150 nan 0.000 0.487 66 A N 0.557 123.430 122.820 0.088 0.000 2.520 66 A HA 0.424 4.719 4.320 -0.041 0.000 0.235 66 A C -0.011 177.626 177.584 0.088 0.000 1.065 66 A CA 0.047 52.169 52.037 0.141 0.000 0.764 66 A CB -0.140 18.974 19.000 0.190 0.000 1.002 66 A HN 1.262 nan 8.150 nan 0.000 0.502 67 L N 2.520 123.824 121.223 0.134 0.000 2.283 67 L HA 0.394 4.709 4.340 -0.041 0.000 0.281 67 L C 0.180 177.075 176.870 0.041 0.000 1.033 67 L CA -0.323 54.555 54.840 0.063 0.000 0.848 67 L CB 0.525 42.587 42.059 0.005 0.000 1.226 67 L HN 0.750 nan 8.230 nan 0.000 0.429 68 K N 4.596 124.901 120.400 -0.159 0.000 2.299 68 K HA 0.424 4.719 4.320 -0.041 0.000 0.268 68 K C 0.170 176.600 176.600 -0.283 0.000 1.075 68 K CA -0.468 55.577 56.287 -0.403 0.000 0.936 68 K CB 0.956 33.102 32.500 -0.589 0.000 1.228 68 K HN 0.721 nan 8.250 nan 0.000 0.454 69 G N 4.283 112.907 108.800 -0.294 0.000 2.606 69 G HA2 0.190 4.125 3.960 -0.041 0.000 0.252 69 G HA3 0.190 4.125 3.960 -0.041 0.000 0.252 69 G C -2.347 172.253 174.900 -0.500 0.000 1.206 69 G CA -1.030 43.761 45.100 -0.516 0.000 0.861 69 G HN 0.490 nan 8.290 nan 0.000 0.561 70 P HA 0.111 nan 4.420 nan 0.000 0.274 70 P C -0.104 177.009 177.300 -0.311 0.000 1.231 70 P CA -0.365 62.517 63.100 -0.364 0.000 0.790 70 P CB 0.804 32.326 31.700 -0.298 0.000 0.951 71 M N 2.506 121.989 119.600 -0.195 0.000 2.246 71 M HA 0.174 4.630 4.480 -0.041 0.000 0.350 71 M C 0.544 176.780 176.300 -0.107 0.000 1.406 71 M CA 0.676 55.892 55.300 -0.139 0.000 1.089 71 M CB -0.693 31.839 32.600 -0.115 0.000 1.782 71 M HN 0.362 nan 8.290 nan 0.000 0.457 72 M N 3.705 123.263 119.600 -0.070 0.000 2.113 72 M HA 0.258 4.713 4.480 -0.041 0.000 0.352 72 M C 0.440 176.730 176.300 -0.015 0.000 1.170 72 M CA -0.188 55.092 55.300 -0.033 0.000 1.053 72 M CB 1.145 33.754 32.600 0.016 0.000 1.601 72 M HN 0.489 nan 8.290 nan 0.000 0.459 73 K N 1.720 122.109 120.400 -0.017 0.000 2.140 73 K HA 0.265 4.560 4.320 -0.041 0.000 0.237 73 K C -0.053 176.556 176.600 0.014 0.000 1.045 73 K CA -0.732 55.550 56.287 -0.008 0.000 0.896 73 K CB 0.530 33.025 32.500 -0.009 0.000 1.122 73 K HN 0.481 nan 8.250 nan 0.000 0.503 74 K N 1.563 121.973 120.400 0.018 0.000 2.448 74 K HA -0.123 4.172 4.320 -0.041 0.000 0.278 74 K C -0.438 176.181 176.600 0.031 0.000 1.009 74 K CA 0.517 56.824 56.287 0.034 0.000 0.995 74 K CB 0.297 32.816 32.500 0.030 0.000 0.917 74 K HN 0.487 nan 8.250 nan 0.000 0.481 75 E N 0.923 121.147 120.200 0.040 0.000 2.971 75 E HA -0.240 4.085 4.350 -0.041 0.000 0.278 75 E C -0.903 175.709 176.600 0.019 0.000 1.009 75 E CA 1.059 57.481 56.400 0.035 0.000 0.862 75 E CB -1.325 28.396 29.700 0.035 0.000 1.436 75 E HN 0.702 nan 8.360 nan 0.000 0.434 76 Q N -0.811 118.991 119.800 0.002 0.000 2.204 76 Q HA 0.780 5.095 4.340 -0.041 0.000 0.254 76 Q C -0.129 175.812 176.000 -0.099 0.000 0.981 76 Q CA -0.151 55.620 55.803 -0.054 0.000 0.897 76 Q CB 2.181 30.890 28.738 -0.048 0.000 1.273 76 Q HN 0.194 nan 8.270 nan 0.000 0.464 77 A N 1.111 123.745 122.820 -0.310 0.000 2.527 77 A HA 0.738 5.034 4.320 -0.041 0.000 0.293 77 A C -2.143 175.068 177.584 -0.622 0.000 1.117 77 A CA -0.446 51.342 52.037 -0.414 0.000 0.723 77 A CB 1.622 20.306 19.000 -0.525 0.000 1.313 77 A HN 0.658 nan 8.150 nan 0.000 0.411 78 Y N 0.235 120.325 120.300 -0.350 0.000 2.482 78 Y HA 0.605 5.130 4.550 -0.042 0.000 0.334 78 Y C -0.718 175.344 175.900 0.270 0.000 1.091 78 Y CA -0.418 57.647 58.100 -0.058 0.000 1.027 78 Y CB 2.023 40.486 38.460 0.006 0.000 1.306 78 Y HN 0.699 nan 8.280 nan 0.000 0.446 79 S N 5.478 121.045 115.700 -0.222 0.000 2.566 79 S HA 0.810 5.255 4.470 -0.041 0.000 0.298 79 S C -1.432 172.937 174.600 -0.384 0.000 1.083 79 S CA -0.790 57.340 58.200 -0.116 0.000 0.978 79 S CB 1.518 64.745 63.200 0.046 0.000 1.073 79 S HN 0.575 nan 8.310 nan 0.000 0.491 80 L N 1.743 122.881 121.223 -0.141 0.000 2.410 80 L HA 0.498 4.813 4.340 -0.041 0.000 0.270 80 L C -0.613 176.074 176.870 -0.304 0.000 0.983 80 L CA -0.594 54.055 54.840 -0.318 0.000 0.822 80 L CB 2.354 44.150 42.059 -0.438 0.000 1.285 80 L HN 0.529 nan 8.230 nan 0.000 0.409 81 T N 2.538 116.884 114.554 -0.346 0.000 2.743 81 T HA 0.473 4.798 4.350 -0.041 0.000 0.292 81 T C -0.389 174.119 174.700 -0.319 0.000 0.972 81 T CA -0.208 61.765 62.100 -0.212 0.000 0.967 81 T CB 0.117 68.901 68.868 -0.140 0.000 0.926 81 T HN 0.075 nan 8.240 nan 0.000 0.459 82 F N 2.674 122.555 119.950 -0.115 0.000 2.438 82 F HA 0.294 4.796 4.527 -0.042 0.000 0.356 82 F C 1.915 177.667 175.800 -0.080 0.000 1.099 82 F CA -0.540 57.380 58.000 -0.133 0.000 1.185 82 F CB 1.143 40.083 39.000 -0.101 0.000 1.115 82 F HN 0.602 nan 8.300 nan 0.000 0.526 83 T N -1.622 112.952 114.554 0.034 0.000 3.044 83 T HA 0.210 4.535 4.350 -0.041 0.000 0.260 83 T C 0.077 174.819 174.700 0.069 0.000 1.019 83 T CA -0.228 61.889 62.100 0.028 0.000 0.921 83 T CB -0.031 68.820 68.868 -0.028 0.000 1.053 83 T HN 0.597 nan 8.240 nan 0.000 0.533 84 E N 0.632 120.910 120.200 0.131 0.000 2.308 84 E HA 0.622 4.947 4.350 -0.041 0.000 0.275 84 E C -0.817 175.933 176.600 0.249 0.000 0.890 84 E CA -0.988 55.507 56.400 0.159 0.000 0.754 84 E CB 2.014 31.807 29.700 0.154 0.000 1.207 84 E HN 0.324 nan 8.360 nan 0.000 0.426 85 A N 2.449 125.370 122.820 0.168 0.000 2.561 85 A HA 0.552 4.847 4.320 -0.041 0.000 0.234 85 A C 0.646 178.301 177.584 0.119 0.000 1.055 85 A CA 1.121 53.241 52.037 0.138 0.000 0.756 85 A CB 0.019 19.060 19.000 0.068 0.000 0.986 85 A HN 0.859 nan 8.150 nan 0.000 0.505 86 G N -0.316 108.468 108.800 -0.027 0.000 2.333 86 G HA2 0.483 4.419 3.960 -0.041 0.000 0.288 86 G HA3 0.483 4.419 3.960 -0.041 0.000 0.288 86 G C -0.897 173.659 174.900 -0.573 0.000 1.286 86 G CA -0.029 44.862 45.100 -0.349 0.000 0.865 86 G HN 1.022 nan 8.290 nan 0.000 0.506 87 T N 0.741 114.857 114.554 -0.731 0.000 2.840 87 T HA 0.608 4.933 4.350 -0.041 0.000 0.287 87 T C -1.667 172.734 174.700 -0.499 0.000 0.991 87 T CA -0.068 61.746 62.100 -0.475 0.000 0.964 87 T CB 0.938 69.671 68.868 -0.226 0.000 0.954 87 T HN 0.413 nan 8.240 nan 0.000 0.438 88 Y N 1.801 122.193 120.300 0.153 0.000 2.447 88 Y HA 0.364 4.889 4.550 -0.042 0.000 0.325 88 Y C 0.090 176.231 175.900 0.403 0.000 0.976 88 Y CA -1.423 56.887 58.100 0.351 0.000 1.280 88 Y CB 0.657 39.414 38.460 0.495 0.000 1.104 88 Y HN 0.498 nan 8.280 nan 0.000 0.486 89 D N 2.816 123.428 120.400 0.355 0.000 2.302 89 D HA 0.254 4.869 4.640 -0.041 0.000 0.248 89 D C -0.454 175.864 176.300 0.031 0.000 1.094 89 D CA 0.290 54.370 54.000 0.132 0.000 0.897 89 D CB 1.000 41.827 40.800 0.044 0.000 1.200 89 D HN 0.536 nan 8.370 nan 0.000 0.429 90 Y N -1.486 118.613 120.300 -0.336 0.000 2.655 90 Y HA 0.604 5.130 4.550 -0.039 0.000 0.336 90 Y C -0.605 175.138 175.900 -0.262 0.000 1.154 90 Y CA -1.099 56.605 58.100 -0.660 0.000 1.055 90 Y CB 1.446 38.963 38.460 -1.571 0.000 1.295 90 Y HN 0.481 nan 8.280 nan 0.000 0.465 91 H N -0.389 118.577 119.070 -0.172 0.000 2.966 91 H HA 0.537 5.068 4.556 -0.043 0.000 0.330 91 H C -1.432 173.964 175.328 0.114 0.000 1.292 91 H CA -1.308 54.719 56.048 -0.035 0.000 1.127 91 H CB 1.549 31.242 29.762 -0.116 0.000 1.863 91 H HN 1.072 nan 8.280 nan 0.000 0.543 92 C N 2.402 121.803 119.300 0.168 0.000 2.325 92 C HA 0.248 4.683 4.460 -0.041 0.000 0.347 92 C C 1.805 176.825 174.990 0.049 0.000 1.263 92 C CA 0.358 59.418 59.018 0.070 0.000 1.806 92 C CB -0.567 27.208 27.740 0.058 0.000 2.405 92 C HN 0.878 nan 8.230 nan 0.000 0.537 93 T N 6.330 120.883 114.554 -0.002 0.000 2.652 93 T HA -0.087 4.238 4.350 -0.041 0.000 0.267 93 T C -0.585 174.097 174.700 -0.030 0.000 1.039 93 T CA 2.344 64.502 62.100 0.096 0.000 1.153 93 T CB -0.874 68.035 68.868 0.067 0.000 0.863 93 T HN 0.787 nan 8.240 nan 0.000 0.428 94 P HA -0.040 nan 4.420 nan 0.000 0.225 94 P C -0.251 176.768 177.300 -0.469 0.000 1.156 94 P CA 1.207 64.070 63.100 -0.396 0.000 0.787 94 P CB -0.148 31.171 31.700 -0.635 0.000 0.802 95 H N 0.170 119.139 119.070 -0.168 0.000 2.348 95 H HA 0.243 4.780 4.556 -0.031 0.000 0.232 95 H C -1.801 173.109 175.328 -0.697 0.000 1.419 95 H CA -1.956 53.744 56.048 -0.579 0.000 1.416 95 H CB 0.725 30.034 29.762 -0.755 0.000 1.510 95 H HN 0.095 nan 8.280 nan 0.000 0.507 96 P HA -0.175 nan 4.420 nan 0.000 0.234 96 P C 1.048 178.278 177.300 -0.116 0.000 1.167 96 P CA 0.670 63.701 63.100 -0.114 0.000 0.763 96 P CB -0.218 31.414 31.700 -0.114 0.000 0.835 97 F N -1.893 118.091 119.950 0.057 0.000 2.546 97 F HA 0.135 4.655 4.527 -0.012 0.000 0.298 97 F C 1.106 176.920 175.800 0.024 0.000 1.120 97 F CA -0.224 57.790 58.000 0.023 0.000 1.456 97 F CB -1.614 37.395 39.000 0.014 0.000 1.088 97 F HN -0.264 nan 8.300 nan 0.000 0.572 98 M N 2.925 122.378 119.600 -0.244 0.000 2.156 98 M HA 0.300 4.755 4.480 -0.041 0.000 0.345 98 M C -0.342 176.014 176.300 0.092 0.000 1.398 98 M CA 0.358 55.583 55.300 -0.126 0.000 1.148 98 M CB 0.532 32.886 32.600 -0.408 0.000 1.663 98 M HN -0.019 nan 8.290 nan 0.000 0.464 99 R N 2.001 122.577 120.500 0.126 0.000 2.686 99 R HA 0.843 5.158 4.340 -0.041 0.000 0.286 99 R C -0.292 175.951 176.300 -0.096 0.000 0.969 99 R CA -0.640 55.468 56.100 0.014 0.000 0.898 99 R CB 2.261 32.545 30.300 -0.027 0.000 1.183 99 R HN 0.864 nan 8.270 nan 0.000 0.456 100 G N 0.795 109.204 108.800 -0.653 0.000 2.708 100 G HA2 0.633 4.569 3.960 -0.041 0.000 0.289 100 G HA3 0.633 4.569 3.960 -0.041 0.000 0.289 100 G C -1.495 172.914 174.900 -0.819 0.000 1.416 100 G CA -0.756 43.826 45.100 -0.864 0.000 0.829 100 G HN 0.472 nan 8.290 nan 0.000 0.480 101 K N -1.395 118.844 120.400 -0.268 0.000 2.527 101 K HA 0.719 5.014 4.320 -0.041 0.000 0.260 101 K C -1.762 174.984 176.600 0.243 0.000 0.937 101 K CA -0.907 55.414 56.287 0.056 0.000 0.826 101 K CB 2.461 34.958 32.500 -0.005 0.000 1.359 101 K HN 0.351 nan 8.250 nan 0.000 0.434 102 V N 2.072 122.171 119.914 0.308 0.000 2.384 102 V HA 0.325 4.420 4.120 -0.041 0.000 0.287 102 V C -0.679 175.380 176.094 -0.058 0.000 1.020 102 V CA -0.871 61.468 62.300 0.065 0.000 0.850 102 V CB 1.547 33.305 31.823 -0.108 0.000 0.987 102 V HN 0.598 nan 8.190 nan 0.000 0.436 103 V N 5.915 125.679 119.914 -0.250 0.000 2.347 103 V HA 0.394 4.489 4.120 -0.041 0.000 0.280 103 V C -0.051 175.916 176.094 -0.213 0.000 1.021 103 V CA -0.523 61.594 62.300 -0.304 0.000 0.847 103 V CB 1.654 33.122 31.823 -0.592 0.000 0.990 103 V HN 0.621 nan 8.190 nan 0.000 0.444 104 V N 6.379 126.237 119.914 -0.094 0.000 2.370 104 V HA 0.640 4.736 4.120 -0.041 0.000 0.279 104 V C 0.089 176.194 176.094 0.019 0.000 1.029 104 V CA -0.248 62.044 62.300 -0.014 0.000 0.870 104 V CB 1.066 32.961 31.823 0.120 0.000 0.984 104 V HN 1.093 nan 8.190 nan 0.000 0.451 105 E N 0.000 120.218 120.200 0.029 0.000 2.725 105 E HA 0.000 4.325 4.350 -0.041 0.000 0.291 105 E CA 0.000 56.423 56.400 0.039 0.000 0.976 105 E CB 0.000 29.728 29.700 0.046 0.000 0.812 105 E HN 0.000 nan 8.360 nan 0.000 0.440