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 1aan_1_A 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 0.000 176.244 176.300 -0.093 0.000 2.045 1 D CA 0.000 53.956 54.000 -0.073 0.000 0.868 1 D CB 0.000 40.741 40.800 -0.099 0.000 0.688 2 K N -0.020 120.293 120.400 -0.146 0.000 2.373 2 K HA 0.655 4.949 4.320 -0.042 0.000 0.202 2 K C -0.550 175.870 176.600 -0.299 0.000 1.025 2 K CA -0.116 56.074 56.287 -0.162 0.000 1.115 2 K CB 1.237 33.653 32.500 -0.139 0.000 0.858 2 K HN 0.288 nan 8.250 nan 0.000 0.525 3 A N 0.482 123.086 122.820 -0.359 0.000 2.549 3 A HA 0.528 4.823 4.320 -0.042 0.000 0.297 3 A C -0.823 176.560 177.584 -0.335 0.000 1.061 3 A CA -0.547 51.187 52.037 -0.505 0.000 0.690 3 A CB 1.626 20.132 19.000 -0.823 0.000 1.287 3 A HN -0.028 nan 8.150 nan 0.000 0.402 4 T N 1.370 115.744 114.554 -0.301 0.000 2.859 4 T HA 0.582 4.907 4.350 -0.042 0.000 0.281 4 T C -0.580 173.989 174.700 -0.218 0.000 1.005 4 T CA 0.024 62.002 62.100 -0.203 0.000 1.025 4 T CB 0.637 69.415 68.868 -0.151 0.000 0.977 4 T HN 0.381 nan 8.240 nan 0.000 0.458 5 I N 5.142 125.618 120.570 -0.156 0.000 2.328 5 I HA 0.301 4.446 4.170 -0.042 0.000 0.287 5 I C -1.515 174.542 176.117 -0.100 0.000 1.012 5 I CA -1.966 59.248 61.300 -0.144 0.000 1.195 5 I CB 1.515 39.483 38.000 -0.053 0.000 1.350 5 I HN 0.472 nan 8.210 nan 0.000 0.464 6 P HA -0.051 nan 4.420 nan 0.000 0.216 6 P C 0.165 177.431 177.300 -0.056 0.000 1.153 6 P CA 0.776 63.823 63.100 -0.089 0.000 0.848 6 P CB 0.332 31.967 31.700 -0.109 0.000 0.787 7 S N -1.375 114.332 115.700 0.012 0.000 2.672 7 S HA 0.265 4.709 4.470 -0.042 0.000 0.291 7 S C 0.525 175.260 174.600 0.225 0.000 1.145 7 S CA -0.516 57.745 58.200 0.101 0.000 1.013 7 S CB 1.266 64.546 63.200 0.133 0.000 1.017 7 S HN -0.235 nan 8.310 nan 0.000 0.487 8 E N 2.200 122.501 120.200 0.168 0.000 2.152 8 E HA 0.031 4.355 4.350 -0.042 0.000 0.192 8 E C 0.713 177.430 176.600 0.194 0.000 0.983 8 E CA 0.625 57.139 56.400 0.189 0.000 0.818 8 E CB 0.184 29.937 29.700 0.089 0.000 0.758 8 E HN 0.555 nan 8.360 nan 0.000 0.467 9 S N 0.712 116.520 115.700 0.180 0.000 2.565 9 S HA 0.282 4.727 4.470 -0.042 0.000 0.274 9 S C -2.546 172.205 174.600 0.252 0.000 1.309 9 S CA -1.894 56.397 58.200 0.152 0.000 1.043 9 S CB 0.779 64.053 63.200 0.124 0.000 0.939 9 S HN -0.207 nan 8.310 nan 0.000 0.504 10 P HA 0.258 nan 4.420 nan 0.000 0.268 10 P C -0.778 176.622 177.300 0.167 0.000 1.208 10 P CA -0.117 63.037 63.100 0.090 0.000 0.777 10 P CB 0.094 31.780 31.700 -0.023 0.000 0.875 11 F N -1.102 118.911 119.950 0.105 0.000 2.664 11 F HA 0.838 5.341 4.527 -0.040 0.000 0.329 11 F C -0.457 175.386 175.800 0.071 0.000 1.090 11 F CA -2.097 55.947 58.000 0.074 0.000 0.978 11 F CB 0.334 39.373 39.000 0.066 0.000 1.378 11 F HN 0.281 nan 8.300 nan 0.000 0.495 12 A N 0.536 123.502 122.820 0.243 0.000 2.425 12 A HA 0.556 4.850 4.320 -0.042 0.000 0.249 12 A C 1.266 178.931 177.584 0.135 0.000 1.084 12 A CA 0.006 52.122 52.037 0.133 0.000 0.781 12 A CB 0.024 19.100 19.000 0.127 0.000 1.019 12 A HN 1.466 nan 8.150 nan 0.000 0.490 13 A N 2.206 125.063 122.820 0.062 0.000 1.986 13 A HA 0.064 4.359 4.320 -0.042 0.000 0.220 13 A C 2.246 179.892 177.584 0.104 0.000 1.171 13 A CA 2.332 54.408 52.037 0.066 0.000 0.640 13 A CB -0.893 18.135 19.000 0.046 0.000 0.811 13 A HN 1.771 nan 8.150 nan 0.000 0.451 14 A N -0.535 122.344 122.820 0.098 0.000 2.121 14 A HA -0.080 4.215 4.320 -0.042 0.000 0.218 14 A C 1.617 179.267 177.584 0.110 0.000 1.154 14 A CA 1.386 53.476 52.037 0.089 0.000 0.679 14 A CB -0.343 18.698 19.000 0.069 0.000 0.795 14 A HN 0.656 nan 8.150 nan 0.000 0.458 15 E N -0.479 119.827 120.200 0.176 0.000 2.463 15 E HA 0.185 4.510 4.350 -0.042 0.000 0.193 15 E C -0.561 176.160 176.600 0.200 0.000 1.041 15 E CA -0.425 56.076 56.400 0.169 0.000 0.879 15 E CB 0.489 30.308 29.700 0.199 0.000 0.997 15 E HN 0.302 nan 8.360 nan 0.000 0.478 16 V N 2.227 122.295 119.914 0.256 0.000 2.655 16 V HA 0.098 4.192 4.120 -0.042 0.000 0.300 16 V C 0.687 176.851 176.094 0.116 0.000 1.044 16 V CA -0.221 62.239 62.300 0.266 0.000 1.095 16 V CB 0.850 32.799 31.823 0.209 0.000 0.952 16 V HN 0.234 nan 8.190 nan 0.000 0.485 17 A N 3.793 126.658 122.820 0.074 0.000 2.466 17 A HA 0.120 4.414 4.320 -0.042 0.000 0.238 17 A C 1.214 178.813 177.584 0.026 0.000 1.074 17 A CA -0.205 51.845 52.037 0.022 0.000 0.774 17 A CB -0.023 18.976 19.000 -0.001 0.000 1.015 17 A HN 0.914 nan 8.150 nan 0.000 0.498 18 D N 1.725 122.133 120.400 0.013 0.000 2.123 18 D HA -0.098 4.517 4.640 -0.042 0.000 0.196 18 D C 1.591 177.897 176.300 0.010 0.000 0.992 18 D CA 1.991 55.998 54.000 0.013 0.000 0.833 18 D CB -0.292 40.511 40.800 0.006 0.000 0.954 18 D HN 0.675 nan 8.370 nan 0.000 0.455 19 G N -0.148 108.655 108.800 0.005 0.000 3.530 19 G HA2 0.389 4.324 3.960 -0.042 0.000 0.269 19 G HA3 0.389 4.324 3.960 -0.042 0.000 0.269 19 G C 0.025 174.926 174.900 0.002 0.000 1.314 19 G CA 0.016 45.118 45.100 0.002 0.000 1.441 19 G HN 0.279 nan 8.290 nan 0.000 0.595 20 A N 0.480 123.305 122.820 0.008 0.000 2.328 20 A HA 0.635 4.930 4.320 -0.042 0.000 0.284 20 A C 0.129 177.705 177.584 -0.013 0.000 1.160 20 A CA -0.528 51.513 52.037 0.006 0.000 0.818 20 A CB 0.445 19.464 19.000 0.031 0.000 1.087 20 A HN 0.363 nan 8.150 nan 0.000 0.504 21 I N 3.739 124.286 120.570 -0.037 0.000 2.269 21 I HA 0.148 4.293 4.170 -0.042 0.000 0.293 21 I C -0.454 175.594 176.117 -0.116 0.000 1.106 21 I CA -0.181 61.078 61.300 -0.068 0.000 1.248 21 I CB 0.655 38.608 38.000 -0.077 0.000 1.444 21 I HN 0.265 nan 8.210 nan 0.000 0.497 22 V N 7.419 127.282 119.914 -0.084 0.000 2.465 22 V HA 0.296 4.390 4.120 -0.042 0.000 0.279 22 V C 0.206 176.232 176.094 -0.115 0.000 1.045 22 V CA -0.582 61.665 62.300 -0.089 0.000 0.938 22 V CB 1.911 33.722 31.823 -0.020 0.000 0.986 22 V HN 0.328 nan 8.190 nan 0.000 0.467 23 V N 4.239 124.047 119.914 -0.176 0.000 2.357 23 V HA 0.385 4.480 4.120 -0.042 0.000 0.284 23 V C -0.285 175.856 176.094 0.079 0.000 1.018 23 V CA -0.772 61.474 62.300 -0.091 0.000 0.841 23 V CB 1.613 33.278 31.823 -0.264 0.000 0.991 23 V HN 0.819 nan 8.190 nan 0.000 0.437 24 D N 4.185 124.650 120.400 0.109 0.000 2.313 24 D HA 0.502 5.117 4.640 -0.042 0.000 0.247 24 D C -0.263 176.145 176.300 0.180 0.000 1.094 24 D CA 0.060 54.139 54.000 0.131 0.000 0.925 24 D CB 2.178 43.028 40.800 0.084 0.000 1.188 24 D HN 0.334 nan 8.370 nan 0.000 0.430 25 I N 1.122 121.782 120.570 0.150 0.000 2.389 25 I HA 0.570 4.714 4.170 -0.042 0.000 0.288 25 I C -0.168 175.952 176.117 0.004 0.000 0.999 25 I CA -0.487 60.842 61.300 0.049 0.000 1.129 25 I CB 1.611 39.614 38.000 0.004 0.000 1.288 25 I HN 0.289 nan 8.210 nan 0.000 0.444 26 A N 4.400 127.201 122.820 -0.033 0.000 2.604 26 A HA 0.691 4.985 4.320 -0.042 0.000 0.295 26 A C -0.229 177.341 177.584 -0.024 0.000 1.067 26 A CA -0.759 51.277 52.037 -0.002 0.000 0.683 26 A CB 1.245 20.260 19.000 0.024 0.000 1.281 26 A HN 0.648 nan 8.150 nan 0.000 0.407 27 K N 1.113 121.513 120.400 0.001 0.000 3.071 27 K HA -0.138 4.157 4.320 -0.042 0.000 0.265 27 K C 0.314 176.901 176.600 -0.021 0.000 1.060 27 K CA 0.974 57.259 56.287 -0.003 0.000 0.767 27 K CB -1.459 31.040 32.500 -0.002 0.000 1.241 27 K HN 1.136 nan 8.250 nan 0.000 0.486 28 M N -2.368 117.208 119.600 -0.039 0.000 2.461 28 M HA -0.271 4.184 4.480 -0.042 0.000 0.203 28 M C -0.579 175.636 176.300 -0.142 0.000 0.428 28 M CA 1.695 56.950 55.300 -0.075 0.000 0.509 28 M CB -2.043 30.593 32.600 0.060 0.000 1.851 28 M HN 0.355 nan 8.290 nan 0.000 0.834 29 K N -0.953 119.311 120.400 -0.227 0.000 2.508 29 K HA 0.609 4.903 4.320 -0.042 0.000 0.260 29 K C -1.045 175.417 176.600 -0.230 0.000 0.949 29 K CA -0.718 55.461 56.287 -0.181 0.000 0.834 29 K CB 1.816 34.299 32.500 -0.029 0.000 1.365 29 K HN -0.078 nan 8.250 nan 0.000 0.437 30 Y N 1.814 122.134 120.300 0.033 0.000 2.365 30 Y HA 0.061 4.588 4.550 -0.038 0.000 0.340 30 Y C 1.347 177.303 175.900 0.093 0.000 1.016 30 Y CA -0.088 58.082 58.100 0.115 0.000 1.196 30 Y CB 0.786 39.378 38.460 0.219 0.000 1.167 30 Y HN 0.656 nan 8.280 nan 0.000 0.509 31 E N 1.433 121.759 120.200 0.210 0.000 2.204 31 E HA -0.088 4.237 4.350 -0.042 0.000 0.195 31 E C -0.097 176.578 176.600 0.125 0.000 0.990 31 E CA 1.046 57.524 56.400 0.131 0.000 0.821 31 E CB 0.167 29.923 29.700 0.094 0.000 0.750 31 E HN 0.515 nan 8.360 nan 0.000 0.477 32 T N 2.187 116.834 114.554 0.154 0.000 3.155 32 T HA 0.136 4.461 4.350 -0.042 0.000 0.384 32 T C -1.961 172.829 174.700 0.150 0.000 1.351 32 T CA -1.217 60.953 62.100 0.116 0.000 1.198 32 T CB 1.537 70.450 68.868 0.075 0.000 1.106 32 T HN 0.048 nan 8.240 nan 0.000 0.564 33 P HA 0.034 nan 4.420 nan 0.000 0.233 33 P C 0.156 177.485 177.300 0.048 0.000 1.167 33 P CA 0.606 63.770 63.100 0.106 0.000 0.770 33 P CB 0.709 32.468 31.700 0.098 0.000 0.837 34 E N 0.245 120.486 120.200 0.068 0.000 2.279 34 E HA 0.399 4.724 4.350 -0.042 0.000 0.252 34 E C -1.640 175.010 176.600 0.085 0.000 0.894 34 E CA -0.887 55.545 56.400 0.053 0.000 0.785 34 E CB 0.862 30.610 29.700 0.079 0.000 1.237 34 E HN -0.105 nan 8.360 nan 0.000 0.418 35 L N 4.511 125.750 121.223 0.027 0.000 2.329 35 L HA 0.448 4.763 4.340 -0.042 0.000 0.279 35 L C -1.333 175.495 176.870 -0.070 0.000 1.014 35 L CA -0.454 54.405 54.840 0.032 0.000 0.814 35 L CB 1.437 43.484 42.059 -0.020 0.000 1.257 35 L HN 0.574 nan 8.230 nan 0.000 0.424 36 H N 4.872 123.916 119.070 -0.043 0.000 2.539 36 H HA 0.627 5.157 4.556 -0.043 0.000 0.332 36 H C -0.655 174.638 175.328 -0.059 0.000 1.031 36 H CA -0.524 55.495 56.048 -0.048 0.000 1.206 36 H CB 1.732 31.475 29.762 -0.032 0.000 1.446 36 H HN 0.603 nan 8.280 nan 0.000 0.496 37 V N 0.729 120.632 119.914 -0.017 0.000 3.164 37 V HA 0.612 4.707 4.120 -0.042 0.000 0.313 37 V C -0.413 175.679 176.094 -0.005 0.000 1.188 37 V CA -1.131 61.155 62.300 -0.024 0.000 1.058 37 V CB 2.569 34.345 31.823 -0.078 0.000 1.110 37 V HN 0.693 nan 8.190 nan 0.000 0.453 38 K N -0.012 120.395 120.400 0.010 0.000 2.306 38 K HA 0.762 5.057 4.320 -0.042 0.000 0.236 38 K C -0.845 175.782 176.600 0.045 0.000 1.013 38 K CA -0.828 55.475 56.287 0.026 0.000 0.857 38 K CB 1.981 34.497 32.500 0.025 0.000 1.214 38 K HN 0.469 nan 8.250 nan 0.000 0.449 39 V N 1.343 121.291 119.914 0.056 0.000 2.644 39 V HA 0.085 4.179 4.120 -0.042 0.000 0.305 39 V C 1.401 177.530 176.094 0.059 0.000 1.053 39 V CA 1.996 64.341 62.300 0.074 0.000 1.186 39 V CB -0.137 31.724 31.823 0.063 0.000 0.895 39 V HN 1.155 nan 8.190 nan 0.000 0.490 40 G N 3.684 112.526 108.800 0.070 0.000 2.176 40 G HA2 -0.176 3.759 3.960 -0.042 0.000 0.232 40 G HA3 -0.176 3.759 3.960 -0.042 0.000 0.232 40 G C -0.078 174.849 174.900 0.046 0.000 0.986 40 G CA 0.012 45.138 45.100 0.043 0.000 0.643 40 G HN 0.664 nan 8.290 nan 0.000 0.522 41 D N 1.247 121.689 120.400 0.069 0.000 2.302 41 D HA 0.531 5.146 4.640 -0.042 0.000 0.248 41 D C 0.403 176.760 176.300 0.096 0.000 1.094 41 D CA 0.520 54.555 54.000 0.059 0.000 0.897 41 D CB 1.152 41.976 40.800 0.041 0.000 1.200 41 D HN 0.073 nan 8.370 nan 0.000 0.429 42 T N 1.230 115.814 114.554 0.049 0.000 2.744 42 T HA 0.354 4.678 4.350 -0.042 0.000 0.291 42 T C 0.150 174.862 174.700 0.019 0.000 0.957 42 T CA -0.604 61.520 62.100 0.041 0.000 1.002 42 T CB 1.032 69.901 68.868 0.001 0.000 0.919 42 T HN -0.037 nan 8.240 nan 0.000 0.468 43 V N 4.025 123.954 119.914 0.025 0.000 2.472 43 V HA 0.470 4.565 4.120 -0.042 0.000 0.290 43 V C 0.372 176.338 176.094 -0.214 0.000 1.037 43 V CA -0.568 61.623 62.300 -0.183 0.000 0.908 43 V CB 1.764 33.412 31.823 -0.292 0.000 0.985 43 V HN 0.955 nan 8.190 nan 0.000 0.454 44 T N 4.532 118.950 114.554 -0.226 0.000 2.809 44 T HA 0.391 4.715 4.350 -0.042 0.000 0.284 44 T C -0.660 173.996 174.700 -0.073 0.000 0.992 44 T CA -0.298 61.786 62.100 -0.027 0.000 0.957 44 T CB 0.673 69.582 68.868 0.068 0.000 0.942 44 T HN 0.564 nan 8.240 nan 0.000 0.439 45 W N 3.624 124.963 121.300 0.065 0.000 2.365 45 W HA 0.555 5.187 4.660 -0.046 0.000 0.316 45 W C -0.311 176.242 176.519 0.056 0.000 1.164 45 W CA -0.885 56.515 57.345 0.092 0.000 1.204 45 W CB 0.804 30.347 29.460 0.138 0.000 1.213 45 W HN 0.395 nan 8.180 nan 0.000 0.539 46 I N 2.573 123.286 120.570 0.238 0.000 2.418 46 I HA 0.123 4.268 4.170 -0.042 0.000 0.287 46 I C 0.039 176.248 176.117 0.153 0.000 1.008 46 I CA -0.719 60.663 61.300 0.137 0.000 1.104 46 I CB 1.727 39.774 38.000 0.079 0.000 1.264 46 I HN 0.349 nan 8.210 nan 0.000 0.438 47 N N 5.642 124.420 118.700 0.130 0.000 2.411 47 N HA 0.158 4.873 4.740 -0.042 0.000 0.259 47 N C 0.594 176.164 175.510 0.100 0.000 1.103 47 N CA -0.565 52.569 53.050 0.140 0.000 0.954 47 N CB 0.720 39.297 38.487 0.149 0.000 1.085 47 N HN 0.472 nan 8.380 nan 0.000 0.485 48 R N 1.963 122.520 120.500 0.095 0.000 2.317 48 R HA 0.061 4.375 4.340 -0.042 0.000 0.208 48 R C -0.136 176.204 176.300 0.066 0.000 0.914 48 R CA 0.315 56.457 56.100 0.069 0.000 1.060 48 R CB -0.263 30.073 30.300 0.059 0.000 1.015 48 R HN 0.751 nan 8.270 nan 0.000 0.498 49 E N -1.743 118.510 120.200 0.088 0.000 2.359 49 E HA 0.603 4.927 4.350 -0.042 0.000 0.266 49 E C -0.042 176.588 176.600 0.050 0.000 0.920 49 E CA -0.527 55.915 56.400 0.071 0.000 0.788 49 E CB 1.328 31.082 29.700 0.092 0.000 1.279 49 E HN -0.175 nan 8.360 nan 0.000 0.438 50 A N 1.439 124.273 122.820 0.023 0.000 1.969 50 A HA -0.060 4.235 4.320 -0.042 0.000 0.218 50 A C 1.188 178.753 177.584 -0.032 0.000 1.169 50 A CA 0.834 52.871 52.037 0.001 0.000 0.635 50 A CB -0.441 18.559 19.000 0.001 0.000 0.810 50 A HN 0.618 nan 8.150 nan 0.000 0.445 51 M N 1.154 120.719 119.600 -0.058 0.000 2.268 51 M HA 0.257 4.711 4.480 -0.042 0.000 0.349 51 M C -2.729 173.381 176.300 -0.317 0.000 1.485 51 M CA -2.857 52.350 55.300 -0.154 0.000 1.094 51 M CB 0.043 32.538 32.600 -0.175 0.000 1.843 51 M HN -0.127 nan 8.290 nan 0.000 0.460 52 P HA 0.128 nan 4.420 nan 0.000 0.268 52 P C -1.235 175.865 177.300 -0.334 0.000 1.205 52 P CA 0.423 63.401 63.100 -0.204 0.000 0.771 52 P CB 0.450 32.082 31.700 -0.115 0.000 0.858 53 H N 1.480 120.563 119.070 0.021 0.000 2.946 53 H HA 0.454 4.983 4.556 -0.045 0.000 0.365 53 H C -0.016 175.288 175.328 -0.039 0.000 1.197 53 H CA -0.425 55.635 56.048 0.020 0.000 1.131 53 H CB 2.332 32.102 29.762 0.013 0.000 1.849 53 H HN 0.490 nan 8.280 nan 0.000 0.555 54 N N -0.424 118.321 118.700 0.076 0.000 3.278 54 N HA 0.371 5.086 4.740 -0.042 0.000 0.307 54 N C -1.122 174.342 175.510 -0.077 0.000 1.551 54 N CA -0.609 52.396 53.050 -0.076 0.000 0.794 54 N CB 1.360 39.742 38.487 -0.174 0.000 1.770 54 N HN 0.329 nan 8.380 nan 0.000 0.612 55 V N -3.089 116.669 119.914 -0.260 0.000 2.680 55 V HA 0.635 4.730 4.120 -0.042 0.000 0.309 55 V C -0.806 175.134 176.094 -0.256 0.000 1.052 55 V CA -0.612 61.456 62.300 -0.387 0.000 0.908 55 V CB 1.261 32.475 31.823 -1.016 0.000 1.001 55 V HN 0.956 nan 8.190 nan 0.000 0.431 56 H N 3.742 122.538 119.070 -0.456 0.000 2.924 56 H HA 0.637 5.167 4.556 -0.043 0.000 0.333 56 H C -2.028 173.082 175.328 -0.363 0.000 0.979 56 H CA -0.891 54.938 56.048 -0.365 0.000 1.326 56 H CB 1.557 30.980 29.762 -0.566 0.000 1.600 56 H HN 0.668 nan 8.280 nan 0.000 0.520 57 F N 5.301 125.351 119.950 0.168 0.000 2.415 57 F HA 0.219 4.723 4.527 -0.038 0.000 0.348 57 F C 0.525 176.418 175.800 0.155 0.000 1.119 57 F CA -0.709 57.381 58.000 0.149 0.000 1.069 57 F CB 1.350 40.431 39.000 0.135 0.000 1.124 57 F HN 0.298 nan 8.300 nan 0.000 0.472 58 V N 0.973 121.019 119.914 0.219 0.000 3.441 58 V HA 0.719 4.814 4.120 -0.042 0.000 0.300 58 V C 0.538 176.742 176.094 0.183 0.000 1.091 58 V CA -1.203 61.197 62.300 0.167 0.000 1.099 58 V CB 0.323 32.196 31.823 0.083 0.000 1.138 58 V HN 0.908 nan 8.190 nan 0.000 0.471 59 A N 0.916 123.820 122.820 0.140 0.000 2.462 59 A HA 0.546 4.841 4.320 -0.042 0.000 0.243 59 A C 1.489 179.136 177.584 0.105 0.000 1.076 59 A CA 0.494 52.599 52.037 0.113 0.000 0.773 59 A CB -0.539 18.512 19.000 0.085 0.000 1.010 59 A HN 2.769 nan 8.150 nan 0.000 0.493 60 G N 0.143 109.002 108.800 0.097 0.000 2.213 60 G HA2 -0.212 3.723 3.960 -0.042 0.000 0.236 60 G HA3 -0.212 3.723 3.960 -0.042 0.000 0.236 60 G C 1.066 176.045 174.900 0.131 0.000 0.991 60 G CA 0.926 46.083 45.100 0.094 0.000 0.629 60 G HN 2.166 nan 8.290 nan 0.000 0.517 61 V N -0.610 119.410 119.914 0.177 0.000 2.581 61 V HA 0.471 4.566 4.120 -0.042 0.000 0.240 61 V C 2.221 178.451 176.094 0.227 0.000 1.054 61 V CA 1.867 64.327 62.300 0.267 0.000 1.076 61 V CB -0.164 31.887 31.823 0.380 0.000 0.748 61 V HN 0.336 nan 8.190 nan 0.000 0.474 62 L N 0.723 121.982 121.223 0.060 0.000 2.513 62 L HA 0.637 4.951 4.340 -0.042 0.000 0.222 62 L C 1.107 177.918 176.870 -0.099 0.000 1.096 62 L CA 0.755 55.497 54.840 -0.163 0.000 0.857 62 L CB 0.267 42.083 42.059 -0.405 0.000 1.026 62 L HN 0.654 nan 8.230 nan 0.000 0.469 63 G N -1.208 107.582 108.800 -0.017 0.000 2.489 63 G HA2 0.151 4.086 3.960 -0.042 0.000 0.305 63 G HA3 0.151 4.086 3.960 -0.042 0.000 0.305 63 G C -0.277 174.637 174.900 0.024 0.000 1.311 63 G CA -0.445 44.649 45.100 -0.010 0.000 0.813 63 G HN -0.073 nan 8.290 nan 0.000 0.480 64 E N -0.426 119.785 120.200 0.019 0.000 2.072 64 E HA 0.115 4.439 4.350 -0.042 0.000 0.191 64 E C 1.560 178.182 176.600 0.037 0.000 0.985 64 E CA 1.139 57.556 56.400 0.029 0.000 0.801 64 E CB 0.045 29.757 29.700 0.019 0.000 0.750 64 E HN 0.588 nan 8.360 nan 0.000 0.452 65 A N 1.027 123.865 122.820 0.030 0.000 2.271 65 A HA 0.601 4.896 4.320 -0.042 0.000 0.288 65 A C -0.060 177.564 177.584 0.066 0.000 1.094 65 A CA -0.181 51.880 52.037 0.041 0.000 0.828 65 A CB 0.667 19.681 19.000 0.024 0.000 1.091 65 A HN 0.194 nan 8.150 nan 0.000 0.493 66 A N -0.054 122.823 122.820 0.094 0.000 2.445 66 A HA 0.463 4.758 4.320 -0.042 0.000 0.242 66 A C -0.246 177.410 177.584 0.119 0.000 1.075 66 A CA -0.113 52.018 52.037 0.156 0.000 0.777 66 A CB -0.036 19.098 19.000 0.223 0.000 1.013 66 A HN 1.579 nan 8.150 nan 0.000 0.493 67 L N 1.870 123.198 121.223 0.176 0.000 2.301 67 L HA 0.442 4.756 4.340 -0.042 0.000 0.278 67 L C -0.061 176.884 176.870 0.124 0.000 1.022 67 L CA -0.162 54.745 54.840 0.111 0.000 0.854 67 L CB 0.710 42.814 42.059 0.075 0.000 1.226 67 L HN 0.652 nan 8.230 nan 0.000 0.429 68 K N 4.207 124.560 120.400 -0.079 0.000 2.300 68 K HA 0.550 4.845 4.320 -0.042 0.000 0.264 68 K C 0.288 176.748 176.600 -0.234 0.000 1.083 68 K CA -0.400 55.697 56.287 -0.318 0.000 0.958 68 K CB 0.526 32.710 32.500 -0.527 0.000 1.318 68 K HN 0.886 nan 8.250 nan 0.000 0.448 69 G N 4.308 112.970 108.800 -0.231 0.000 2.664 69 G HA2 0.102 4.037 3.960 -0.042 0.000 0.242 69 G HA3 0.102 4.037 3.960 -0.042 0.000 0.242 69 G C -2.258 172.358 174.900 -0.474 0.000 1.225 69 G CA -0.899 43.929 45.100 -0.453 0.000 0.849 69 G HN 0.478 nan 8.290 nan 0.000 0.581 70 P HA 0.111 nan 4.420 nan 0.000 0.272 70 P C -0.186 176.936 177.300 -0.295 0.000 1.223 70 P CA -0.356 62.535 63.100 -0.349 0.000 0.784 70 P CB 0.737 32.262 31.700 -0.291 0.000 0.923 71 M N 2.210 121.696 119.600 -0.189 0.000 2.217 71 M HA 0.219 4.674 4.480 -0.042 0.000 0.352 71 M C 0.509 176.745 176.300 -0.108 0.000 1.376 71 M CA 0.536 55.753 55.300 -0.138 0.000 1.107 71 M CB -0.675 31.857 32.600 -0.114 0.000 1.723 71 M HN 0.357 nan 8.290 nan 0.000 0.461 72 M N 3.279 122.835 119.600 -0.073 0.000 2.129 72 M HA 0.301 4.756 4.480 -0.042 0.000 0.348 72 M C 0.344 176.633 176.300 -0.019 0.000 1.116 72 M CA -0.240 55.037 55.300 -0.038 0.000 1.022 72 M CB 1.374 33.976 32.600 0.003 0.000 1.599 72 M HN 0.513 nan 8.290 nan 0.000 0.449 73 K N 1.468 121.855 120.400 -0.021 0.000 2.318 73 K HA 0.324 4.618 4.320 -0.042 0.000 0.243 73 K C -0.062 176.543 176.600 0.007 0.000 1.047 73 K CA -0.792 55.486 56.287 -0.014 0.000 0.937 73 K CB 0.625 33.116 32.500 -0.015 0.000 1.225 73 K HN 0.467 nan 8.250 nan 0.000 0.506 74 K N 1.778 122.185 120.400 0.011 0.000 2.489 74 K HA -0.123 4.172 4.320 -0.042 0.000 0.278 74 K C -0.501 176.114 176.600 0.024 0.000 1.000 74 K CA 0.570 56.873 56.287 0.025 0.000 1.012 74 K CB 0.290 32.802 32.500 0.021 0.000 0.903 74 K HN 0.455 nan 8.250 nan 0.000 0.485 75 E N 1.311 121.530 120.200 0.032 0.000 2.586 75 E HA -0.260 4.065 4.350 -0.042 0.000 0.259 75 E C -0.923 175.684 176.600 0.012 0.000 1.107 75 E CA 1.073 57.489 56.400 0.028 0.000 0.754 75 E CB -1.067 28.651 29.700 0.029 0.000 1.335 75 E HN 0.674 nan 8.360 nan 0.000 0.411 76 Q N -1.020 118.778 119.800 -0.003 0.000 2.297 76 Q HA 0.770 5.085 4.340 -0.042 0.000 0.268 76 Q C -0.286 175.655 176.000 -0.098 0.000 1.045 76 Q CA -0.263 55.508 55.803 -0.054 0.000 0.861 76 Q CB 2.269 30.982 28.738 -0.042 0.000 1.344 76 Q HN 0.202 nan 8.270 nan 0.000 0.452 77 A N 1.248 123.891 122.820 -0.296 0.000 2.469 77 A HA 0.740 5.034 4.320 -0.042 0.000 0.299 77 A C -2.117 175.130 177.584 -0.562 0.000 1.098 77 A CA -0.422 51.375 52.037 -0.401 0.000 0.737 77 A CB 1.533 20.192 19.000 -0.567 0.000 1.312 77 A HN 0.652 nan 8.150 nan 0.000 0.414 78 Y N 0.391 120.501 120.300 -0.316 0.000 2.442 78 Y HA 0.603 5.127 4.550 -0.043 0.000 0.330 78 Y C -0.681 175.369 175.900 0.250 0.000 1.100 78 Y CA -0.578 57.490 58.100 -0.054 0.000 1.034 78 Y CB 2.078 40.543 38.460 0.008 0.000 1.285 78 Y HN 0.663 nan 8.280 nan 0.000 0.440 79 S N 5.694 121.298 115.700 -0.160 0.000 2.532 79 S HA 0.807 5.252 4.470 -0.042 0.000 0.301 79 S C -1.346 173.068 174.600 -0.310 0.000 1.083 79 S CA -0.782 57.382 58.200 -0.060 0.000 1.025 79 S CB 1.464 64.717 63.200 0.088 0.000 1.056 79 S HN 0.583 nan 8.310 nan 0.000 0.494 80 L N 1.804 122.966 121.223 -0.102 0.000 2.410 80 L HA 0.497 4.812 4.340 -0.042 0.000 0.270 80 L C -0.624 176.092 176.870 -0.256 0.000 0.983 80 L CA -0.581 54.092 54.840 -0.279 0.000 0.822 80 L CB 2.436 44.276 42.059 -0.365 0.000 1.285 80 L HN 0.542 nan 8.230 nan 0.000 0.409 81 T N 2.419 116.788 114.554 -0.309 0.000 2.749 81 T HA 0.499 4.824 4.350 -0.042 0.000 0.287 81 T C -0.487 174.041 174.700 -0.287 0.000 0.970 81 T CA -0.197 61.803 62.100 -0.167 0.000 0.980 81 T CB 0.310 69.110 68.868 -0.114 0.000 0.924 81 T HN 0.074 nan 8.240 nan 0.000 0.456 82 F N 2.477 122.369 119.950 -0.096 0.000 2.411 82 F HA 0.332 4.834 4.527 -0.043 0.000 0.350 82 F C 1.837 177.596 175.800 -0.070 0.000 1.114 82 F CA -0.677 57.253 58.000 -0.117 0.000 1.135 82 F CB 1.374 40.328 39.000 -0.076 0.000 1.120 82 F HN 0.617 nan 8.300 nan 0.000 0.495 83 T N -1.709 112.872 114.554 0.045 0.000 3.044 83 T HA 0.226 4.551 4.350 -0.042 0.000 0.260 83 T C 0.052 174.794 174.700 0.069 0.000 1.019 83 T CA -0.225 61.895 62.100 0.034 0.000 0.921 83 T CB -0.059 68.794 68.868 -0.025 0.000 1.053 83 T HN 0.597 nan 8.240 nan 0.000 0.533 84 E N 0.568 120.845 120.200 0.128 0.000 2.308 84 E HA 0.632 4.957 4.350 -0.042 0.000 0.275 84 E C -0.853 175.893 176.600 0.243 0.000 0.890 84 E CA -0.959 55.533 56.400 0.153 0.000 0.754 84 E CB 2.051 31.841 29.700 0.150 0.000 1.207 84 E HN 0.332 nan 8.360 nan 0.000 0.426 85 A N 2.394 125.311 122.820 0.161 0.000 2.483 85 A HA 0.651 4.946 4.320 -0.042 0.000 0.238 85 A C 0.608 178.253 177.584 0.102 0.000 1.070 85 A CA 0.962 53.076 52.037 0.129 0.000 0.770 85 A CB 0.228 19.265 19.000 0.061 0.000 1.008 85 A HN 0.858 nan 8.150 nan 0.000 0.497 86 G N -0.613 108.158 108.800 -0.048 0.000 2.359 86 G HA2 0.455 4.390 3.960 -0.042 0.000 0.293 86 G HA3 0.455 4.390 3.960 -0.042 0.000 0.293 86 G C -0.851 173.690 174.900 -0.598 0.000 1.300 86 G CA -0.143 44.762 45.100 -0.325 0.000 0.888 86 G HN 0.995 nan 8.290 nan 0.000 0.541 87 T N 0.774 114.913 114.554 -0.692 0.000 2.792 87 T HA 0.614 4.939 4.350 -0.042 0.000 0.280 87 T C -1.516 172.841 174.700 -0.572 0.000 0.990 87 T CA -0.025 61.781 62.100 -0.489 0.000 0.960 87 T CB 0.878 69.608 68.868 -0.230 0.000 0.939 87 T HN 0.399 nan 8.240 nan 0.000 0.439 88 Y N 1.979 122.365 120.300 0.143 0.000 2.447 88 Y HA 0.363 4.887 4.550 -0.043 0.000 0.325 88 Y C 0.223 176.365 175.900 0.403 0.000 0.976 88 Y CA -1.450 56.846 58.100 0.326 0.000 1.280 88 Y CB 0.656 39.384 38.460 0.446 0.000 1.104 88 Y HN 0.514 nan 8.280 nan 0.000 0.486 89 D N 2.642 123.260 120.400 0.362 0.000 2.313 89 D HA 0.279 4.894 4.640 -0.042 0.000 0.247 89 D C -0.461 175.898 176.300 0.098 0.000 1.094 89 D CA 0.302 54.396 54.000 0.156 0.000 0.925 89 D CB 1.010 41.836 40.800 0.044 0.000 1.188 89 D HN 0.530 nan 8.370 nan 0.000 0.430 90 Y N -1.939 118.210 120.300 -0.252 0.000 2.655 90 Y HA 0.594 5.120 4.550 -0.040 0.000 0.336 90 Y C -0.516 175.239 175.900 -0.242 0.000 1.154 90 Y CA -1.094 56.657 58.100 -0.581 0.000 1.055 90 Y CB 1.384 38.999 38.460 -1.409 0.000 1.295 90 Y HN 0.492 nan 8.280 nan 0.000 0.465 91 H N -0.627 118.349 119.070 -0.157 0.000 2.942 91 H HA 0.555 5.085 4.556 -0.044 0.000 0.316 91 H C -1.474 173.930 175.328 0.127 0.000 1.323 91 H CA -1.312 54.717 56.048 -0.032 0.000 1.144 91 H CB 1.535 31.233 29.762 -0.107 0.000 1.866 91 H HN 1.052 nan 8.280 nan 0.000 0.545 92 C N 2.342 121.742 119.300 0.165 0.000 2.285 92 C HA 0.267 4.701 4.460 -0.042 0.000 0.335 92 C C 1.819 176.825 174.990 0.028 0.000 1.267 92 C CA 0.379 59.446 59.018 0.081 0.000 1.762 92 C CB -0.552 27.252 27.740 0.107 0.000 2.365 92 C HN 0.863 nan 8.230 nan 0.000 0.527 93 T N 6.139 120.673 114.554 -0.035 0.000 2.607 93 T HA -0.113 4.212 4.350 -0.042 0.000 0.267 93 T C -0.620 174.054 174.700 -0.044 0.000 1.049 93 T CA 2.417 64.552 62.100 0.059 0.000 1.162 93 T CB -0.975 67.875 68.868 -0.029 0.000 0.863 93 T HN 0.799 nan 8.240 nan 0.000 0.424 94 P HA -0.023 nan 4.420 nan 0.000 0.229 94 P C -0.318 176.701 177.300 -0.468 0.000 1.160 94 P CA 1.147 64.006 63.100 -0.402 0.000 0.777 94 P CB -0.144 31.197 31.700 -0.599 0.000 0.814 95 H N -0.573 118.399 119.070 -0.163 0.000 2.379 95 H HA 0.280 4.815 4.556 -0.035 0.000 0.229 95 H C -2.001 172.910 175.328 -0.695 0.000 1.423 95 H CA -1.832 53.883 56.048 -0.555 0.000 1.375 95 H CB 0.719 30.127 29.762 -0.590 0.000 1.592 95 H HN 0.038 nan 8.280 nan 0.000 0.507 96 P HA -0.185 nan 4.420 nan 0.000 0.225 96 P C 1.117 178.335 177.300 -0.136 0.000 1.148 96 P CA 0.818 63.857 63.100 -0.101 0.000 0.779 96 P CB -0.176 31.477 31.700 -0.078 0.000 0.780 97 F N -2.438 117.557 119.950 0.076 0.000 2.546 97 F HA 0.130 4.652 4.527 -0.008 0.000 0.298 97 F C 0.934 176.764 175.800 0.050 0.000 1.120 97 F CA -0.137 57.887 58.000 0.041 0.000 1.456 97 F CB -1.632 37.386 39.000 0.030 0.000 1.088 97 F HN -0.226 nan 8.300 nan 0.000 0.572 98 M N 2.806 122.274 119.600 -0.220 0.000 2.105 98 M HA 0.346 4.801 4.480 -0.042 0.000 0.350 98 M C -0.360 176.038 176.300 0.163 0.000 1.308 98 M CA 0.307 55.580 55.300 -0.045 0.000 1.108 98 M CB 0.730 33.154 32.600 -0.292 0.000 1.622 98 M HN -0.005 nan 8.290 nan 0.000 0.468 99 R N 1.951 122.563 120.500 0.188 0.000 2.744 99 R HA 0.854 5.169 4.340 -0.042 0.000 0.279 99 R C -0.444 175.762 176.300 -0.158 0.000 0.977 99 R CA -0.749 55.356 56.100 0.008 0.000 0.906 99 R CB 2.367 32.646 30.300 -0.035 0.000 1.197 99 R HN 0.876 nan 8.270 nan 0.000 0.463 100 G N 0.713 109.059 108.800 -0.755 0.000 2.687 100 G HA2 0.620 4.554 3.960 -0.042 0.000 0.291 100 G HA3 0.620 4.554 3.960 -0.042 0.000 0.291 100 G C -1.595 172.783 174.900 -0.870 0.000 1.420 100 G CA -0.772 43.813 45.100 -0.858 0.000 0.796 100 G HN 0.498 nan 8.290 nan 0.000 0.485 101 K N -1.593 118.618 120.400 -0.315 0.000 2.551 101 K HA 0.723 5.018 4.320 -0.042 0.000 0.269 101 K C -1.845 174.874 176.600 0.198 0.000 0.949 101 K CA -0.895 55.403 56.287 0.018 0.000 0.849 101 K CB 2.363 34.841 32.500 -0.037 0.000 1.411 101 K HN 0.404 nan 8.250 nan 0.000 0.432 102 V N 2.142 122.211 119.914 0.258 0.000 2.409 102 V HA 0.357 4.451 4.120 -0.042 0.000 0.291 102 V C -0.816 175.217 176.094 -0.101 0.000 1.020 102 V CA -0.843 61.475 62.300 0.030 0.000 0.848 102 V CB 1.638 33.393 31.823 -0.112 0.000 0.990 102 V HN 0.606 nan 8.190 nan 0.000 0.430 103 V N 6.012 125.762 119.914 -0.274 0.000 2.328 103 V HA 0.398 4.493 4.120 -0.042 0.000 0.278 103 V C -0.070 175.888 176.094 -0.226 0.000 1.021 103 V CA -0.523 61.587 62.300 -0.317 0.000 0.838 103 V CB 1.625 33.091 31.823 -0.594 0.000 0.999 103 V HN 0.613 nan 8.190 nan 0.000 0.447 104 V N 6.225 126.067 119.914 -0.120 0.000 2.394 104 V HA 0.512 4.607 4.120 -0.042 0.000 0.282 104 V C 0.194 176.288 176.094 0.001 0.000 1.031 104 V CA -0.472 61.807 62.300 -0.036 0.000 0.881 104 V CB 1.292 33.177 31.823 0.104 0.000 0.982 104 V HN 1.034 nan 8.190 nan 0.000 0.451 105 E N 0.000 120.210 120.200 0.017 0.000 2.725 105 E HA 0.000 4.325 4.350 -0.042 0.000 0.291 105 E CA 0.000 56.417 56.400 0.029 0.000 0.976 105 E CB 0.000 29.727 29.700 0.046 0.000 0.812 105 E HN 0.000 nan 8.360 nan 0.000 0.440