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 1bxa_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 0.000 176.249 176.300 -0.085 0.000 2.045 1 D CA 0.000 53.959 54.000 -0.069 0.000 0.868 1 D CB 0.000 40.738 40.800 -0.103 0.000 0.688 2 K N -0.414 119.906 120.400 -0.132 0.000 2.373 2 K HA 0.698 4.992 4.320 -0.042 0.000 0.202 2 K C -0.483 175.937 176.600 -0.301 0.000 1.025 2 K CA -0.093 56.105 56.287 -0.148 0.000 1.115 2 K CB 1.360 33.803 32.500 -0.094 0.000 0.858 2 K HN 0.300 nan 8.250 nan 0.000 0.525 3 A N 1.072 123.671 122.820 -0.369 0.000 2.549 3 A HA 0.514 4.809 4.320 -0.042 0.000 0.297 3 A C -0.497 176.878 177.584 -0.348 0.000 1.061 3 A CA -0.685 51.040 52.037 -0.519 0.000 0.690 3 A CB 1.310 19.788 19.000 -0.870 0.000 1.287 3 A HN 0.087 nan 8.150 nan 0.000 0.402 4 T N -0.997 113.368 114.554 -0.313 0.000 2.932 4 T HA 0.768 5.093 4.350 -0.042 0.000 0.289 4 T C -0.515 174.045 174.700 -0.233 0.000 1.039 4 T CA -0.531 61.438 62.100 -0.218 0.000 1.024 4 T CB 0.965 69.742 68.868 -0.151 0.000 1.090 4 T HN 0.497 nan 8.240 nan 0.000 0.496 5 I N 3.235 123.702 120.570 -0.172 0.000 2.390 5 I HA 0.295 4.439 4.170 -0.042 0.000 0.283 5 I C -1.653 174.390 176.117 -0.123 0.000 1.016 5 I CA -2.387 58.811 61.300 -0.170 0.000 1.151 5 I CB 1.920 39.864 38.000 -0.095 0.000 1.293 5 I HN 0.530 nan 8.210 nan 0.000 0.458 6 P HA -0.077 nan 4.420 nan 0.000 0.217 6 P C 0.362 177.616 177.300 -0.076 0.000 1.150 6 P CA 0.928 63.964 63.100 -0.106 0.000 0.832 6 P CB 0.318 31.947 31.700 -0.119 0.000 0.787 7 S N -0.819 114.865 115.700 -0.026 0.000 2.672 7 S HA 0.186 4.631 4.470 -0.042 0.000 0.291 7 S C 0.781 175.490 174.600 0.181 0.000 1.145 7 S CA -0.604 57.637 58.200 0.069 0.000 1.013 7 S CB 0.766 64.040 63.200 0.123 0.000 1.017 7 S HN -0.150 nan 8.310 nan 0.000 0.487 8 E N 1.903 122.194 120.200 0.151 0.000 2.150 8 E HA -0.028 4.297 4.350 -0.042 0.000 0.193 8 E C 0.927 177.661 176.600 0.224 0.000 0.985 8 E CA 0.539 57.053 56.400 0.191 0.000 0.814 8 E CB -0.045 29.710 29.700 0.091 0.000 0.752 8 E HN 0.563 nan 8.360 nan 0.000 0.466 9 S N 1.435 117.254 115.700 0.199 0.000 2.585 9 S HA 0.313 4.758 4.470 -0.042 0.000 0.277 9 S C -2.560 172.212 174.600 0.287 0.000 1.241 9 S CA -1.724 56.581 58.200 0.175 0.000 1.041 9 S CB 1.366 64.642 63.200 0.128 0.000 0.987 9 S HN -0.270 nan 8.310 nan 0.000 0.512 10 P HA 0.311 nan 4.420 nan 0.000 0.270 10 P C -0.845 176.577 177.300 0.204 0.000 1.223 10 P CA -0.202 62.980 63.100 0.136 0.000 0.785 10 P CB 0.112 31.819 31.700 0.011 0.000 0.923 11 F N -1.619 118.397 119.950 0.111 0.000 2.650 11 F HA 0.824 5.328 4.527 -0.040 0.000 0.320 11 F C -0.498 175.346 175.800 0.073 0.000 1.091 11 F CA -2.098 55.947 58.000 0.076 0.000 0.962 11 F CB 0.357 39.394 39.000 0.062 0.000 1.363 11 F HN 0.300 nan 8.300 nan 0.000 0.482 12 A N 0.684 123.655 122.820 0.250 0.000 2.483 12 A HA 0.513 4.808 4.320 -0.042 0.000 0.238 12 A C 1.304 178.968 177.584 0.133 0.000 1.070 12 A CA 0.088 52.207 52.037 0.137 0.000 0.770 12 A CB -0.131 18.948 19.000 0.132 0.000 1.008 12 A HN 1.527 nan 8.150 nan 0.000 0.497 13 A N 2.144 125.001 122.820 0.062 0.000 1.978 13 A HA 0.100 4.394 4.320 -0.042 0.000 0.220 13 A C 2.224 179.868 177.584 0.101 0.000 1.170 13 A CA 2.229 54.304 52.037 0.063 0.000 0.636 13 A CB -0.837 18.189 19.000 0.043 0.000 0.810 13 A HN 1.766 nan 8.150 nan 0.000 0.448 14 A N -0.488 122.390 122.820 0.097 0.000 2.172 14 A HA -0.045 4.249 4.320 -0.042 0.000 0.216 14 A C 1.589 179.237 177.584 0.107 0.000 1.154 14 A CA 1.261 53.350 52.037 0.086 0.000 0.701 14 A CB -0.328 18.712 19.000 0.066 0.000 0.789 14 A HN 0.648 nan 8.150 nan 0.000 0.465 15 E N -0.407 119.896 120.200 0.172 0.000 2.463 15 E HA 0.169 4.494 4.350 -0.042 0.000 0.193 15 E C -0.563 176.160 176.600 0.204 0.000 1.041 15 E CA -0.399 56.103 56.400 0.170 0.000 0.879 15 E CB 0.465 30.286 29.700 0.200 0.000 0.997 15 E HN 0.308 nan 8.360 nan 0.000 0.478 16 V N 2.276 122.340 119.914 0.251 0.000 2.637 16 V HA 0.103 4.198 4.120 -0.042 0.000 0.296 16 V C 0.687 176.852 176.094 0.117 0.000 1.046 16 V CA -0.294 62.162 62.300 0.260 0.000 1.066 16 V CB 0.842 32.786 31.823 0.201 0.000 0.968 16 V HN 0.229 nan 8.190 nan 0.000 0.483 17 A N 3.729 126.598 122.820 0.082 0.000 2.520 17 A HA 0.057 4.352 4.320 -0.042 0.000 0.235 17 A C 1.283 178.883 177.584 0.026 0.000 1.065 17 A CA -0.109 51.944 52.037 0.026 0.000 0.764 17 A CB -0.089 18.913 19.000 0.004 0.000 1.002 17 A HN 0.935 nan 8.150 nan 0.000 0.502 18 D N 2.095 122.503 120.400 0.013 0.000 2.116 18 D HA -0.126 4.488 4.640 -0.042 0.000 0.193 18 D C 1.860 178.165 176.300 0.009 0.000 0.998 18 D CA 2.138 56.144 54.000 0.011 0.000 0.836 18 D CB -0.290 40.513 40.800 0.005 0.000 0.951 18 D HN 0.703 nan 8.370 nan 0.000 0.449 19 G N -0.423 108.379 108.800 0.004 0.000 3.279 19 G HA2 0.316 4.250 3.960 -0.042 0.000 0.230 19 G HA3 0.316 4.250 3.960 -0.042 0.000 0.230 19 G C 0.319 175.219 174.900 0.000 0.000 1.230 19 G CA 0.319 45.420 45.100 0.001 0.000 0.891 19 G HN 0.366 nan 8.290 nan 0.000 0.518 20 A N 0.249 123.073 122.820 0.006 0.000 2.425 20 A HA 0.558 4.853 4.320 -0.042 0.000 0.249 20 A C 0.065 177.639 177.584 -0.017 0.000 1.084 20 A CA -0.259 51.779 52.037 0.003 0.000 0.781 20 A CB 0.331 19.347 19.000 0.026 0.000 1.019 20 A HN 0.286 nan 8.150 nan 0.000 0.490 21 I N 3.136 123.683 120.570 -0.040 0.000 2.281 21 I HA 0.209 4.354 4.170 -0.042 0.000 0.293 21 I C -0.532 175.510 176.117 -0.124 0.000 1.085 21 I CA -0.126 61.131 61.300 -0.071 0.000 1.257 21 I CB 0.941 38.893 38.000 -0.080 0.000 1.430 21 I HN 0.259 nan 8.210 nan 0.000 0.489 22 V N 7.518 127.371 119.914 -0.101 0.000 2.435 22 V HA 0.360 4.454 4.120 -0.042 0.000 0.290 22 V C 0.024 176.036 176.094 -0.136 0.000 1.030 22 V CA -0.673 61.560 62.300 -0.113 0.000 0.881 22 V CB 2.116 33.916 31.823 -0.037 0.000 0.983 22 V HN 0.322 nan 8.190 nan 0.000 0.445 23 V N 4.233 124.017 119.914 -0.217 0.000 2.357 23 V HA 0.378 4.472 4.120 -0.042 0.000 0.284 23 V C -0.227 175.900 176.094 0.054 0.000 1.018 23 V CA -0.790 61.439 62.300 -0.119 0.000 0.841 23 V CB 1.465 33.113 31.823 -0.291 0.000 0.991 23 V HN 0.796 nan 8.190 nan 0.000 0.437 24 D N 4.359 124.813 120.400 0.091 0.000 2.341 24 D HA 0.453 5.067 4.640 -0.042 0.000 0.245 24 D C -0.188 176.215 176.300 0.171 0.000 1.106 24 D CA 0.165 54.236 54.000 0.119 0.000 0.905 24 D CB 1.969 42.814 40.800 0.075 0.000 1.202 24 D HN 0.359 nan 8.370 nan 0.000 0.426 25 I N 1.192 121.847 120.570 0.142 0.000 2.382 25 I HA 0.579 4.724 4.170 -0.042 0.000 0.286 25 I C -0.103 176.008 176.117 -0.011 0.000 1.002 25 I CA -0.524 60.797 61.300 0.035 0.000 1.135 25 I CB 1.553 39.532 38.000 -0.036 0.000 1.288 25 I HN 0.274 nan 8.210 nan 0.000 0.448 26 A N 4.570 127.365 122.820 -0.042 0.000 2.612 26 A HA 0.648 4.943 4.320 -0.042 0.000 0.293 26 A C -0.178 177.395 177.584 -0.019 0.000 1.075 26 A CA -0.779 51.256 52.037 -0.003 0.000 0.680 26 A CB 1.224 20.239 19.000 0.025 0.000 1.279 26 A HN 0.728 nan 8.150 nan 0.000 0.411 27 K N 1.363 121.770 120.400 0.011 0.000 3.071 27 K HA -0.170 4.125 4.320 -0.042 0.000 0.265 27 K C 0.169 176.768 176.600 -0.002 0.000 1.060 27 K CA 0.801 57.093 56.287 0.009 0.000 0.767 27 K CB -1.429 31.075 32.500 0.006 0.000 1.241 27 K HN 1.118 nan 8.250 nan 0.000 0.486 28 M N -2.146 117.448 119.600 -0.010 0.000 2.576 28 M HA -0.236 4.219 4.480 -0.042 0.000 0.200 28 M C -0.196 176.035 176.300 -0.115 0.000 0.487 28 M CA 1.920 57.204 55.300 -0.028 0.000 0.553 28 M CB -2.323 30.332 32.600 0.092 0.000 2.042 28 M HN 0.540 nan 8.290 nan 0.000 0.758 29 K N -1.697 118.582 120.400 -0.202 0.000 2.532 29 K HA 0.653 4.948 4.320 -0.042 0.000 0.265 29 K C -1.091 175.375 176.600 -0.223 0.000 0.948 29 K CA -1.001 55.166 56.287 -0.199 0.000 0.842 29 K CB 1.360 33.842 32.500 -0.030 0.000 1.392 29 K HN -0.090 nan 8.250 nan 0.000 0.436 30 Y N 1.952 122.268 120.300 0.025 0.000 2.480 30 Y HA 0.055 4.583 4.550 -0.036 0.000 0.341 30 Y C 1.301 177.255 175.900 0.090 0.000 1.031 30 Y CA -0.107 58.058 58.100 0.109 0.000 1.295 30 Y CB 0.796 39.386 38.460 0.217 0.000 1.162 30 Y HN 0.712 nan 8.280 nan 0.000 0.523 31 E N 1.465 121.796 120.200 0.219 0.000 2.268 31 E HA -0.078 4.247 4.350 -0.042 0.000 0.195 31 E C -0.080 176.594 176.600 0.123 0.000 0.995 31 E CA 1.002 57.480 56.400 0.130 0.000 0.836 31 E CB 0.178 29.934 29.700 0.093 0.000 0.763 31 E HN 0.520 nan 8.360 nan 0.000 0.491 32 T N 2.366 117.013 114.554 0.154 0.000 3.155 32 T HA 0.147 4.472 4.350 -0.042 0.000 0.384 32 T C -1.990 172.802 174.700 0.154 0.000 1.351 32 T CA -1.262 60.910 62.100 0.120 0.000 1.198 32 T CB 1.545 70.458 68.868 0.075 0.000 1.106 32 T HN 0.034 nan 8.240 nan 0.000 0.564 33 P HA 0.047 nan 4.420 nan 0.000 0.231 33 P C 0.206 177.539 177.300 0.055 0.000 1.168 33 P CA 0.602 63.771 63.100 0.115 0.000 0.779 33 P CB 0.708 32.467 31.700 0.098 0.000 0.844 34 E N 0.299 120.542 120.200 0.072 0.000 2.325 34 E HA 0.376 4.700 4.350 -0.042 0.000 0.248 34 E C -1.595 175.060 176.600 0.093 0.000 0.912 34 E CA -0.882 55.553 56.400 0.057 0.000 0.782 34 E CB 0.734 30.482 29.700 0.078 0.000 1.264 34 E HN -0.115 nan 8.360 nan 0.000 0.417 35 L N 4.882 126.124 121.223 0.031 0.000 2.307 35 L HA 0.396 4.710 4.340 -0.042 0.000 0.284 35 L C -1.192 175.630 176.870 -0.081 0.000 1.023 35 L CA -0.447 54.410 54.840 0.029 0.000 0.810 35 L CB 1.219 43.266 42.059 -0.019 0.000 1.231 35 L HN 0.552 nan 8.230 nan 0.000 0.423 36 H N 5.057 124.105 119.070 -0.036 0.000 2.504 36 H HA 0.630 5.160 4.556 -0.043 0.000 0.322 36 H C -0.546 174.751 175.328 -0.052 0.000 1.055 36 H CA -0.516 55.507 56.048 -0.041 0.000 1.231 36 H CB 1.722 31.468 29.762 -0.026 0.000 1.417 36 H HN 0.587 nan 8.280 nan 0.000 0.472 37 V N 0.385 120.298 119.914 -0.001 0.000 3.158 37 V HA 0.567 4.661 4.120 -0.042 0.000 0.311 37 V C -0.404 175.695 176.094 0.009 0.000 1.181 37 V CA -1.206 61.087 62.300 -0.011 0.000 1.054 37 V CB 2.482 34.266 31.823 -0.065 0.000 1.085 37 V HN 0.545 nan 8.190 nan 0.000 0.446 38 K N 0.424 120.837 120.400 0.021 0.000 2.123 38 K HA 0.684 4.979 4.320 -0.042 0.000 0.248 38 K C -0.879 175.753 176.600 0.054 0.000 0.969 38 K CA -0.873 55.436 56.287 0.035 0.000 0.882 38 K CB 2.018 34.536 32.500 0.030 0.000 1.080 38 K HN 0.559 nan 8.250 nan 0.000 0.441 39 V N 1.944 121.896 119.914 0.063 0.000 2.584 39 V HA 0.024 4.119 4.120 -0.042 0.000 0.303 39 V C 1.348 177.481 176.094 0.064 0.000 1.035 39 V CA 1.916 64.264 62.300 0.081 0.000 1.172 39 V CB 0.052 31.916 31.823 0.068 0.000 0.896 39 V HN 1.157 nan 8.190 nan 0.000 0.486 40 G N 3.811 112.656 108.800 0.075 0.000 2.213 40 G HA2 -0.177 3.757 3.960 -0.042 0.000 0.236 40 G HA3 -0.177 3.757 3.960 -0.042 0.000 0.236 40 G C -0.056 174.872 174.900 0.048 0.000 0.991 40 G CA -0.013 45.115 45.100 0.046 0.000 0.629 40 G HN 0.659 nan 8.290 nan 0.000 0.517 41 D N 1.337 121.781 120.400 0.072 0.000 2.372 41 D HA 0.514 5.128 4.640 -0.042 0.000 0.243 41 D C 0.387 176.747 176.300 0.099 0.000 1.121 41 D CA 0.665 54.703 54.000 0.063 0.000 0.898 41 D CB 1.094 41.921 40.800 0.045 0.000 1.202 41 D HN 0.075 nan 8.370 nan 0.000 0.428 42 T N 1.313 115.897 114.554 0.050 0.000 2.749 42 T HA 0.365 4.689 4.350 -0.042 0.000 0.287 42 T C 0.052 174.762 174.700 0.016 0.000 0.970 42 T CA -0.616 61.508 62.100 0.041 0.000 0.980 42 T CB 1.028 69.895 68.868 -0.002 0.000 0.924 42 T HN -0.037 nan 8.240 nan 0.000 0.456 43 V N 4.061 123.993 119.914 0.030 0.000 2.481 43 V HA 0.473 4.568 4.120 -0.042 0.000 0.286 43 V C 0.396 176.350 176.094 -0.233 0.000 1.042 43 V CA -0.579 61.607 62.300 -0.189 0.000 0.928 43 V CB 1.693 33.312 31.823 -0.341 0.000 0.986 43 V HN 0.935 nan 8.190 nan 0.000 0.462 44 T N 4.554 118.945 114.554 -0.271 0.000 2.809 44 T HA 0.388 4.713 4.350 -0.042 0.000 0.284 44 T C -0.657 173.949 174.700 -0.157 0.000 0.992 44 T CA -0.293 61.759 62.100 -0.079 0.000 0.957 44 T CB 0.681 69.570 68.868 0.036 0.000 0.942 44 T HN 0.566 nan 8.240 nan 0.000 0.439 45 W N 3.642 124.976 121.300 0.056 0.000 2.365 45 W HA 0.568 5.200 4.660 -0.046 0.000 0.316 45 W C -0.331 176.213 176.519 0.041 0.000 1.164 45 W CA -0.880 56.510 57.345 0.076 0.000 1.204 45 W CB 0.797 30.326 29.460 0.115 0.000 1.213 45 W HN 0.406 nan 8.180 nan 0.000 0.539 46 I N 3.338 124.050 120.570 0.237 0.000 2.447 46 I HA 0.067 4.212 4.170 -0.042 0.000 0.287 46 I C 0.036 176.245 176.117 0.153 0.000 1.023 46 I CA -0.871 60.511 61.300 0.136 0.000 1.083 46 I CB 1.587 39.631 38.000 0.073 0.000 1.245 46 I HN 0.235 nan 8.210 nan 0.000 0.434 47 N N 5.791 124.572 118.700 0.135 0.000 2.420 47 N HA 0.153 4.868 4.740 -0.042 0.000 0.262 47 N C 0.545 176.117 175.510 0.104 0.000 1.144 47 N CA -0.017 53.120 53.050 0.145 0.000 0.952 47 N CB 0.831 39.416 38.487 0.163 0.000 1.081 47 N HN 0.385 nan 8.380 nan 0.000 0.480 48 R N 1.705 122.264 120.500 0.098 0.000 2.362 48 R HA 0.117 4.432 4.340 -0.042 0.000 0.227 48 R C -0.090 176.251 176.300 0.068 0.000 0.905 48 R CA 0.111 56.254 56.100 0.071 0.000 1.067 48 R CB -0.202 30.133 30.300 0.059 0.000 1.078 48 R HN 0.758 nan 8.270 nan 0.000 0.516 49 E N -1.628 118.627 120.200 0.093 0.000 2.378 49 E HA 0.606 4.931 4.350 -0.042 0.000 0.265 49 E C -0.045 176.589 176.600 0.056 0.000 0.932 49 E CA -0.557 55.889 56.400 0.077 0.000 0.795 49 E CB 1.280 31.037 29.700 0.095 0.000 1.296 49 E HN -0.176 nan 8.360 nan 0.000 0.438 50 A N 1.145 123.981 122.820 0.026 0.000 2.015 50 A HA -0.035 4.260 4.320 -0.042 0.000 0.219 50 A C 1.183 178.748 177.584 -0.033 0.000 1.163 50 A CA 0.769 52.808 52.037 0.002 0.000 0.646 50 A CB -0.452 18.548 19.000 0.001 0.000 0.806 50 A HN 0.624 nan 8.150 nan 0.000 0.448 51 M N 1.185 120.746 119.600 -0.064 0.000 2.246 51 M HA 0.273 4.728 4.480 -0.042 0.000 0.350 51 M C -2.716 173.388 176.300 -0.326 0.000 1.406 51 M CA -2.601 52.593 55.300 -0.176 0.000 1.089 51 M CB 0.193 32.660 32.600 -0.222 0.000 1.782 51 M HN -0.126 nan 8.290 nan 0.000 0.457 52 P HA 0.163 nan 4.420 nan 0.000 0.271 52 P C -1.303 175.772 177.300 -0.374 0.000 1.216 52 P CA 0.324 63.297 63.100 -0.211 0.000 0.776 52 P CB 0.477 32.112 31.700 -0.110 0.000 0.881 53 H N 1.456 120.530 119.070 0.007 0.000 2.928 53 H HA 0.450 4.978 4.556 -0.046 0.000 0.371 53 H C -0.028 175.276 175.328 -0.041 0.000 1.186 53 H CA -0.399 55.651 56.048 0.003 0.000 1.134 53 H CB 2.370 32.129 29.762 -0.005 0.000 1.824 53 H HN 0.494 nan 8.280 nan 0.000 0.554 54 N N -0.331 118.422 118.700 0.087 0.000 3.157 54 N HA 0.375 5.090 4.740 -0.042 0.000 0.291 54 N C -1.127 174.333 175.510 -0.085 0.000 1.515 54 N CA -0.618 52.389 53.050 -0.072 0.000 0.807 54 N CB 1.429 39.817 38.487 -0.166 0.000 1.672 54 N HN 0.328 nan 8.380 nan 0.000 0.592 55 V N -3.000 116.739 119.914 -0.292 0.000 2.680 55 V HA 0.645 4.740 4.120 -0.042 0.000 0.309 55 V C -0.854 175.080 176.094 -0.268 0.000 1.052 55 V CA -0.587 61.465 62.300 -0.414 0.000 0.908 55 V CB 1.224 32.417 31.823 -1.050 0.000 1.001 55 V HN 0.968 nan 8.190 nan 0.000 0.431 56 H N 3.806 122.593 119.070 -0.472 0.000 3.018 56 H HA 0.626 5.157 4.556 -0.042 0.000 0.334 56 H C -2.034 173.049 175.328 -0.407 0.000 0.983 56 H CA -0.844 54.970 56.048 -0.389 0.000 1.363 56 H CB 1.428 30.831 29.762 -0.598 0.000 1.668 56 H HN 0.680 nan 8.280 nan 0.000 0.513 57 F N 5.476 125.546 119.950 0.200 0.000 2.411 57 F HA 0.217 4.721 4.527 -0.038 0.000 0.352 57 F C 0.453 176.392 175.800 0.231 0.000 1.123 57 F CA -0.805 57.305 58.000 0.184 0.000 1.044 57 F CB 1.273 40.362 39.000 0.147 0.000 1.135 57 F HN 0.281 nan 8.300 nan 0.000 0.461 58 V N 1.218 121.310 119.914 0.298 0.000 3.319 58 V HA 0.681 4.775 4.120 -0.042 0.000 0.303 58 V C 0.636 176.861 176.094 0.218 0.000 1.094 58 V CA -1.232 61.211 62.300 0.238 0.000 1.106 58 V CB 0.345 32.249 31.823 0.136 0.000 1.099 58 V HN 0.948 nan 8.190 nan 0.000 0.476 59 A N 2.082 125.003 122.820 0.168 0.000 2.565 59 A HA 0.471 4.766 4.320 -0.042 0.000 0.237 59 A C 1.604 179.259 177.584 0.119 0.000 1.053 59 A CA 0.690 52.802 52.037 0.125 0.000 0.755 59 A CB -0.940 18.116 19.000 0.093 0.000 0.980 59 A HN 2.846 nan 8.150 nan 0.000 0.506 60 G N 0.722 109.586 108.800 0.107 0.000 2.217 60 G HA2 -0.251 3.684 3.960 -0.042 0.000 0.246 60 G HA3 -0.251 3.684 3.960 -0.042 0.000 0.246 60 G C 0.847 175.833 174.900 0.143 0.000 0.990 60 G CA 0.657 45.819 45.100 0.104 0.000 0.627 60 G HN 1.220 nan 8.290 nan 0.000 0.522 61 V N 0.535 120.564 119.914 0.191 0.000 2.300 61 V HA 0.230 4.325 4.120 -0.042 0.000 0.241 61 V C 2.520 178.782 176.094 0.279 0.000 1.034 61 V CA 1.956 64.431 62.300 0.292 0.000 1.021 61 V CB -0.253 31.811 31.823 0.402 0.000 0.662 61 V HN 0.322 nan 8.190 nan 0.000 0.458 62 L N -0.848 120.431 121.223 0.093 0.000 2.585 62 L HA 0.506 4.820 4.340 -0.042 0.000 0.226 62 L C 0.826 177.646 176.870 -0.084 0.000 1.113 62 L CA 0.681 55.438 54.840 -0.139 0.000 0.876 62 L CB 0.371 42.189 42.059 -0.402 0.000 1.072 62 L HN 0.533 nan 8.230 nan 0.000 0.468 63 G N -0.964 107.837 108.800 0.001 0.000 2.321 63 G HA2 0.074 4.008 3.960 -0.042 0.000 0.296 63 G HA3 0.074 4.008 3.960 -0.042 0.000 0.296 63 G C -0.288 174.630 174.900 0.031 0.000 1.287 63 G CA -0.512 44.588 45.100 0.000 0.000 0.846 63 G HN -0.053 nan 8.290 nan 0.000 0.508 64 E N -0.364 119.849 120.200 0.022 0.000 2.072 64 E HA 0.146 4.471 4.350 -0.042 0.000 0.191 64 E C 1.579 178.202 176.600 0.038 0.000 0.985 64 E CA 1.126 57.544 56.400 0.031 0.000 0.801 64 E CB 0.051 29.763 29.700 0.020 0.000 0.750 64 E HN 0.642 nan 8.360 nan 0.000 0.452 65 A N 1.115 123.952 122.820 0.029 0.000 2.286 65 A HA 0.585 4.880 4.320 -0.042 0.000 0.286 65 A C -0.049 177.572 177.584 0.061 0.000 1.097 65 A CA -0.185 51.875 52.037 0.038 0.000 0.821 65 A CB 0.633 19.644 19.000 0.018 0.000 1.076 65 A HN 0.193 nan 8.150 nan 0.000 0.490 66 A N 0.283 123.154 122.820 0.086 0.000 2.498 66 A HA 0.430 4.725 4.320 -0.042 0.000 0.239 66 A C -0.013 177.620 177.584 0.081 0.000 1.068 66 A CA 0.004 52.123 52.037 0.136 0.000 0.766 66 A CB -0.165 18.943 19.000 0.180 0.000 1.003 66 A HN 1.198 nan 8.150 nan 0.000 0.497 67 L N 2.724 124.026 121.223 0.132 0.000 2.297 67 L HA 0.350 4.665 4.340 -0.042 0.000 0.277 67 L C 0.272 177.167 176.870 0.041 0.000 1.040 67 L CA -0.309 54.574 54.840 0.070 0.000 0.867 67 L CB 0.372 42.462 42.059 0.052 0.000 1.244 67 L HN 0.754 nan 8.230 nan 0.000 0.433 68 K N 4.485 124.788 120.400 -0.162 0.000 2.266 68 K HA 0.359 4.654 4.320 -0.042 0.000 0.274 68 K C 0.334 176.775 176.600 -0.264 0.000 1.090 68 K CA -0.420 55.636 56.287 -0.385 0.000 0.925 68 K CB 0.791 32.963 32.500 -0.547 0.000 1.225 68 K HN 0.717 nan 8.250 nan 0.000 0.458 69 G N 4.493 113.132 108.800 -0.268 0.000 2.664 69 G HA2 0.101 4.035 3.960 -0.042 0.000 0.242 69 G HA3 0.101 4.035 3.960 -0.042 0.000 0.242 69 G C -2.265 172.356 174.900 -0.465 0.000 1.225 69 G CA -0.943 43.871 45.100 -0.477 0.000 0.849 69 G HN 0.490 nan 8.290 nan 0.000 0.581 70 P HA 0.105 nan 4.420 nan 0.000 0.272 70 P C -0.144 176.986 177.300 -0.283 0.000 1.230 70 P CA -0.356 62.547 63.100 -0.330 0.000 0.788 70 P CB 0.687 32.229 31.700 -0.264 0.000 0.949 71 M N 2.189 121.685 119.600 -0.174 0.000 2.227 71 M HA 0.201 4.655 4.480 -0.042 0.000 0.349 71 M C 0.535 176.780 176.300 -0.092 0.000 1.443 71 M CA 0.518 55.745 55.300 -0.121 0.000 1.110 71 M CB -0.793 31.751 32.600 -0.094 0.000 1.773 71 M HN 0.346 nan 8.290 nan 0.000 0.463 72 M N 3.710 123.272 119.600 -0.063 0.000 2.146 72 M HA 0.233 4.688 4.480 -0.042 0.000 0.357 72 M C 0.562 176.858 176.300 -0.007 0.000 1.261 72 M CA -0.017 55.268 55.300 -0.024 0.000 1.106 72 M CB 0.921 33.532 32.600 0.017 0.000 1.612 72 M HN 0.488 nan 8.290 nan 0.000 0.470 73 K N 1.756 122.151 120.400 -0.009 0.000 2.155 73 K HA 0.283 4.578 4.320 -0.042 0.000 0.237 73 K C -0.073 176.536 176.600 0.016 0.000 1.040 73 K CA -0.801 55.483 56.287 -0.004 0.000 0.912 73 K CB 0.538 33.035 32.500 -0.006 0.000 1.137 73 K HN 0.474 nan 8.250 nan 0.000 0.498 74 K N 1.812 122.222 120.400 0.017 0.000 2.484 74 K HA -0.135 4.160 4.320 -0.042 0.000 0.280 74 K C -0.453 176.165 176.600 0.030 0.000 1.013 74 K CA 0.631 56.937 56.287 0.031 0.000 1.029 74 K CB 0.219 32.734 32.500 0.024 0.000 0.902 74 K HN 0.459 nan 8.250 nan 0.000 0.481 75 E N 1.284 121.506 120.200 0.037 0.000 2.586 75 E HA -0.261 4.064 4.350 -0.042 0.000 0.259 75 E C -0.881 175.729 176.600 0.016 0.000 1.107 75 E CA 1.068 57.486 56.400 0.032 0.000 0.754 75 E CB -1.199 28.520 29.700 0.032 0.000 1.335 75 E HN 0.696 nan 8.360 nan 0.000 0.411 76 Q N -0.910 118.892 119.800 0.004 0.000 2.241 76 Q HA 0.780 5.095 4.340 -0.042 0.000 0.262 76 Q C -0.186 175.758 176.000 -0.093 0.000 1.014 76 Q CA -0.251 55.524 55.803 -0.046 0.000 0.885 76 Q CB 2.207 30.926 28.738 -0.032 0.000 1.311 76 Q HN 0.207 nan 8.270 nan 0.000 0.461 77 A N 1.051 123.697 122.820 -0.290 0.000 2.527 77 A HA 0.753 5.048 4.320 -0.042 0.000 0.293 77 A C -2.117 175.162 177.584 -0.508 0.000 1.117 77 A CA -0.432 51.369 52.037 -0.393 0.000 0.723 77 A CB 1.578 20.231 19.000 -0.578 0.000 1.313 77 A HN 0.662 nan 8.150 nan 0.000 0.411 78 Y N 0.207 120.325 120.300 -0.303 0.000 2.482 78 Y HA 0.594 5.119 4.550 -0.043 0.000 0.334 78 Y C -0.720 175.324 175.900 0.241 0.000 1.091 78 Y CA -0.381 57.686 58.100 -0.054 0.000 1.027 78 Y CB 1.991 40.457 38.460 0.010 0.000 1.306 78 Y HN 0.692 nan 8.280 nan 0.000 0.446 79 S N 5.472 121.027 115.700 -0.243 0.000 2.568 79 S HA 0.814 5.259 4.470 -0.042 0.000 0.302 79 S C -1.428 172.980 174.600 -0.321 0.000 1.082 79 S CA -0.782 57.367 58.200 -0.084 0.000 1.009 79 S CB 1.506 64.746 63.200 0.066 0.000 1.069 79 S HN 0.581 nan 8.310 nan 0.000 0.500 80 L N 1.689 122.866 121.223 -0.078 0.000 2.431 80 L HA 0.507 4.822 4.340 -0.042 0.000 0.266 80 L C -0.672 176.047 176.870 -0.252 0.000 0.978 80 L CA -0.589 54.096 54.840 -0.257 0.000 0.822 80 L CB 2.498 44.364 42.059 -0.321 0.000 1.310 80 L HN 0.537 nan 8.230 nan 0.000 0.409 81 T N 2.332 116.687 114.554 -0.332 0.000 2.749 81 T HA 0.519 4.844 4.350 -0.042 0.000 0.287 81 T C -0.545 173.947 174.700 -0.347 0.000 0.970 81 T CA -0.207 61.773 62.100 -0.200 0.000 0.980 81 T CB 0.327 69.116 68.868 -0.132 0.000 0.924 81 T HN 0.072 nan 8.240 nan 0.000 0.456 82 F N 2.393 122.281 119.950 -0.103 0.000 2.411 82 F HA 0.352 4.854 4.527 -0.043 0.000 0.350 82 F C 1.805 177.561 175.800 -0.072 0.000 1.114 82 F CA -0.784 57.140 58.000 -0.127 0.000 1.135 82 F CB 1.429 40.374 39.000 -0.093 0.000 1.120 82 F HN 0.617 nan 8.300 nan 0.000 0.495 83 T N -1.848 112.730 114.554 0.039 0.000 3.044 83 T HA 0.225 4.550 4.350 -0.042 0.000 0.260 83 T C 0.076 174.819 174.700 0.073 0.000 1.019 83 T CA -0.196 61.923 62.100 0.031 0.000 0.921 83 T CB -0.019 68.832 68.868 -0.028 0.000 1.053 83 T HN 0.596 nan 8.240 nan 0.000 0.533 84 E N 0.533 120.816 120.200 0.137 0.000 2.331 84 E HA 0.639 4.963 4.350 -0.042 0.000 0.275 84 E C -0.899 175.860 176.600 0.265 0.000 0.895 84 E CA -1.018 55.485 56.400 0.171 0.000 0.753 84 E CB 2.107 31.905 29.700 0.164 0.000 1.216 84 E HN 0.323 nan 8.360 nan 0.000 0.434 85 A N 2.221 125.144 122.820 0.172 0.000 2.483 85 A HA 0.625 4.919 4.320 -0.042 0.000 0.238 85 A C 0.603 178.242 177.584 0.091 0.000 1.070 85 A CA 0.996 53.111 52.037 0.131 0.000 0.770 85 A CB 0.134 19.173 19.000 0.066 0.000 1.008 85 A HN 0.865 nan 8.150 nan 0.000 0.497 86 G N -0.437 108.335 108.800 -0.047 0.000 2.359 86 G HA2 0.448 4.382 3.960 -0.042 0.000 0.293 86 G HA3 0.448 4.382 3.960 -0.042 0.000 0.293 86 G C -0.816 173.759 174.900 -0.542 0.000 1.300 86 G CA -0.163 44.744 45.100 -0.321 0.000 0.888 86 G HN 1.004 nan 8.290 nan 0.000 0.541 87 T N 0.784 114.960 114.554 -0.631 0.000 2.792 87 T HA 0.623 4.947 4.350 -0.042 0.000 0.280 87 T C -1.483 172.915 174.700 -0.502 0.000 0.990 87 T CA -0.006 61.829 62.100 -0.440 0.000 0.960 87 T CB 0.873 69.616 68.868 -0.209 0.000 0.939 87 T HN 0.409 nan 8.240 nan 0.000 0.439 88 Y N 1.847 122.231 120.300 0.139 0.000 2.376 88 Y HA 0.357 4.881 4.550 -0.043 0.000 0.326 88 Y C 0.156 176.294 175.900 0.397 0.000 0.970 88 Y CA -1.409 56.886 58.100 0.325 0.000 1.248 88 Y CB 0.727 39.460 38.460 0.456 0.000 1.117 88 Y HN 0.508 nan 8.280 nan 0.000 0.476 89 D N 2.823 123.446 120.400 0.370 0.000 2.304 89 D HA 0.262 4.877 4.640 -0.042 0.000 0.247 89 D C -0.532 175.805 176.300 0.062 0.000 1.089 89 D CA 0.274 54.361 54.000 0.146 0.000 0.910 89 D CB 1.015 41.846 40.800 0.053 0.000 1.199 89 D HN 0.545 nan 8.370 nan 0.000 0.426 90 Y N -1.550 118.574 120.300 -0.293 0.000 2.625 90 Y HA 0.578 5.104 4.550 -0.041 0.000 0.338 90 Y C -0.631 175.096 175.900 -0.287 0.000 1.123 90 Y CA -1.092 56.624 58.100 -0.640 0.000 1.046 90 Y CB 1.447 39.024 38.460 -1.473 0.000 1.299 90 Y HN 0.476 nan 8.280 nan 0.000 0.464 91 H N -0.116 118.852 119.070 -0.170 0.000 2.960 91 H HA 0.568 5.098 4.556 -0.044 0.000 0.338 91 H C -1.392 173.997 175.328 0.102 0.000 1.261 91 H CA -1.281 54.740 56.048 -0.043 0.000 1.136 91 H CB 1.610 31.296 29.762 -0.126 0.000 1.875 91 H HN 1.063 nan 8.280 nan 0.000 0.550 92 C N 2.410 121.813 119.300 0.171 0.000 2.325 92 C HA 0.239 4.674 4.460 -0.042 0.000 0.347 92 C C 1.822 176.862 174.990 0.084 0.000 1.263 92 C CA 0.343 59.417 59.018 0.093 0.000 1.806 92 C CB -0.525 27.268 27.740 0.088 0.000 2.405 92 C HN 0.882 nan 8.230 nan 0.000 0.537 93 T N 6.163 120.736 114.554 0.031 0.000 2.635 93 T HA -0.100 4.225 4.350 -0.042 0.000 0.267 93 T C -0.654 174.047 174.700 0.001 0.000 1.040 93 T CA 2.354 64.530 62.100 0.127 0.000 1.156 93 T CB -0.895 68.026 68.868 0.087 0.000 0.863 93 T HN 0.794 nan 8.240 nan 0.000 0.430 94 P HA -0.010 nan 4.420 nan 0.000 0.236 94 P C -0.100 176.814 177.300 -0.643 0.000 1.177 94 P CA 1.085 63.933 63.100 -0.419 0.000 0.773 94 P CB 0.174 31.526 31.700 -0.580 0.000 0.878 95 H N -0.087 118.890 119.070 -0.155 0.000 2.379 95 H HA 0.229 4.764 4.556 -0.035 0.000 0.229 95 H C -1.967 172.948 175.328 -0.689 0.000 1.423 95 H CA -1.633 54.107 56.048 -0.514 0.000 1.375 95 H CB 0.957 30.337 29.762 -0.636 0.000 1.592 95 H HN 0.157 nan 8.280 nan 0.000 0.507 96 P HA -0.109 nan 4.420 nan 0.000 0.234 96 P C 1.387 178.613 177.300 -0.123 0.000 1.167 96 P CA 0.432 63.458 63.100 -0.124 0.000 0.763 96 P CB -0.355 31.258 31.700 -0.145 0.000 0.835 97 F N -1.639 118.344 119.950 0.054 0.000 2.451 97 F HA 0.135 4.657 4.527 -0.009 0.000 0.299 97 F C 1.127 176.950 175.800 0.037 0.000 1.101 97 F CA -0.225 57.792 58.000 0.028 0.000 1.436 97 F CB -1.647 37.367 39.000 0.023 0.000 1.074 97 F HN -0.276 nan 8.300 nan 0.000 0.553 98 M N 2.941 122.386 119.600 -0.258 0.000 2.194 98 M HA 0.299 4.753 4.480 -0.042 0.000 0.347 98 M C -0.347 176.027 176.300 0.123 0.000 1.439 98 M CA 0.572 55.818 55.300 -0.091 0.000 1.131 98 M CB 0.531 32.923 32.600 -0.347 0.000 1.733 98 M HN 0.056 nan 8.290 nan 0.000 0.467 99 R N 1.988 122.584 120.500 0.160 0.000 2.744 99 R HA 0.854 5.169 4.340 -0.042 0.000 0.279 99 R C -0.421 175.812 176.300 -0.112 0.000 0.977 99 R CA -0.797 55.315 56.100 0.021 0.000 0.906 99 R CB 2.415 32.697 30.300 -0.029 0.000 1.197 99 R HN 0.859 nan 8.270 nan 0.000 0.463 100 G N 0.810 109.195 108.800 -0.692 0.000 2.687 100 G HA2 0.584 4.519 3.960 -0.042 0.000 0.291 100 G HA3 0.584 4.519 3.960 -0.042 0.000 0.291 100 G C -1.630 172.751 174.900 -0.866 0.000 1.420 100 G CA -0.782 43.827 45.100 -0.819 0.000 0.796 100 G HN 0.498 nan 8.290 nan 0.000 0.485 101 K N -1.329 118.885 120.400 -0.310 0.000 2.532 101 K HA 0.724 5.019 4.320 -0.042 0.000 0.265 101 K C -1.765 174.950 176.600 0.192 0.000 0.948 101 K CA -0.907 55.386 56.287 0.010 0.000 0.842 101 K CB 2.494 34.974 32.500 -0.034 0.000 1.392 101 K HN 0.351 nan 8.250 nan 0.000 0.436 102 V N 2.105 122.178 119.914 0.264 0.000 2.384 102 V HA 0.272 4.367 4.120 -0.042 0.000 0.287 102 V C -0.604 175.438 176.094 -0.087 0.000 1.020 102 V CA -0.883 61.435 62.300 0.030 0.000 0.850 102 V CB 1.527 33.263 31.823 -0.145 0.000 0.987 102 V HN 0.590 nan 8.190 nan 0.000 0.436 103 V N 6.113 125.870 119.914 -0.262 0.000 2.348 103 V HA 0.331 4.426 4.120 -0.042 0.000 0.270 103 V C 0.045 176.017 176.094 -0.203 0.000 1.037 103 V CA -0.466 61.651 62.300 -0.305 0.000 0.872 103 V CB 1.481 32.936 31.823 -0.613 0.000 1.002 103 V HN 0.616 nan 8.190 nan 0.000 0.464 104 V N 5.755 125.615 119.914 -0.090 0.000 2.370 104 V HA 0.433 4.528 4.120 -0.042 0.000 0.279 104 V C 0.222 176.330 176.094 0.023 0.000 1.029 104 V CA -0.439 61.857 62.300 -0.008 0.000 0.870 104 V CB 1.170 33.074 31.823 0.135 0.000 0.984 104 V HN 0.934 nan 8.190 nan 0.000 0.451 105 E N 0.000 120.220 120.200 0.033 0.000 2.725 105 E HA 0.000 4.325 4.350 -0.042 0.000 0.291 105 E CA 0.000 56.425 56.400 0.042 0.000 0.976 105 E CB 0.000 29.738 29.700 0.063 0.000 0.812 105 E HN 0.000 nan 8.360 nan 0.000 0.440