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 1aaj_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 0.000 176.248 176.300 -0.086 0.000 2.045 1 D CA 0.000 53.959 54.000 -0.069 0.000 0.868 1 D CB 0.000 40.742 40.800 -0.096 0.000 0.688 2 K N 0.072 120.393 120.400 -0.131 0.000 2.373 2 K HA 0.652 4.945 4.320 -0.044 0.000 0.202 2 K C -0.467 175.959 176.600 -0.291 0.000 1.025 2 K CA -0.131 56.070 56.287 -0.143 0.000 1.115 2 K CB 1.227 33.671 32.500 -0.093 0.000 0.858 2 K HN 0.300 nan 8.250 nan 0.000 0.525 3 A N 0.441 123.046 122.820 -0.357 0.000 2.515 3 A HA 0.570 4.863 4.320 -0.044 0.000 0.298 3 A C -0.831 176.550 177.584 -0.339 0.000 1.059 3 A CA -0.505 51.224 52.037 -0.512 0.000 0.698 3 A CB 1.766 20.280 19.000 -0.811 0.000 1.289 3 A HN -0.035 nan 8.150 nan 0.000 0.404 4 T N 1.416 115.783 114.554 -0.312 0.000 2.888 4 T HA 0.619 4.943 4.350 -0.044 0.000 0.284 4 T C -0.523 174.040 174.700 -0.229 0.000 1.017 4 T CA -0.124 61.849 62.100 -0.211 0.000 1.022 4 T CB 0.640 69.412 68.868 -0.159 0.000 1.013 4 T HN 0.422 nan 8.240 nan 0.000 0.465 5 I N 4.622 125.091 120.570 -0.169 0.000 2.354 5 I HA 0.263 4.407 4.170 -0.044 0.000 0.286 5 I C -1.516 174.528 176.117 -0.121 0.000 1.007 5 I CA -2.099 59.100 61.300 -0.168 0.000 1.167 5 I CB 1.885 39.832 38.000 -0.089 0.000 1.320 5 I HN 0.503 nan 8.210 nan 0.000 0.458 6 P HA -0.080 nan 4.420 nan 0.000 0.216 6 P C 0.333 177.589 177.300 -0.073 0.000 1.153 6 P CA 0.908 63.945 63.100 -0.104 0.000 0.848 6 P CB 0.311 31.938 31.700 -0.122 0.000 0.787 7 S N -0.891 114.800 115.700 -0.016 0.000 2.647 7 S HA 0.181 4.624 4.470 -0.044 0.000 0.300 7 S C 0.833 175.549 174.600 0.193 0.000 1.129 7 S CA -0.623 57.626 58.200 0.081 0.000 1.029 7 S CB 0.728 64.010 63.200 0.136 0.000 1.007 7 S HN -0.137 nan 8.310 nan 0.000 0.484 8 E N 2.016 122.310 120.200 0.156 0.000 2.106 8 E HA -0.047 4.276 4.350 -0.044 0.000 0.192 8 E C 0.990 177.725 176.600 0.224 0.000 0.984 8 E CA 0.668 57.182 56.400 0.190 0.000 0.806 8 E CB -0.209 29.547 29.700 0.093 0.000 0.750 8 E HN 0.594 nan 8.360 nan 0.000 0.458 9 S N 1.628 117.442 115.700 0.191 0.000 2.584 9 S HA 0.238 4.681 4.470 -0.044 0.000 0.273 9 S C -2.520 172.242 174.600 0.270 0.000 1.311 9 S CA -1.656 56.644 58.200 0.167 0.000 1.034 9 S CB 1.136 64.411 63.200 0.124 0.000 0.939 9 S HN -0.265 nan 8.310 nan 0.000 0.513 10 P HA 0.265 nan 4.420 nan 0.000 0.268 10 P C -0.781 176.624 177.300 0.175 0.000 1.208 10 P CA -0.126 63.035 63.100 0.101 0.000 0.777 10 P CB 0.080 31.774 31.700 -0.011 0.000 0.875 11 F N -1.231 118.784 119.950 0.107 0.000 2.675 11 F HA 0.838 5.340 4.527 -0.042 0.000 0.324 11 F C -0.464 175.378 175.800 0.070 0.000 1.106 11 F CA -2.065 55.978 58.000 0.073 0.000 0.970 11 F CB 0.381 39.419 39.000 0.063 0.000 1.385 11 F HN 0.289 nan 8.300 nan 0.000 0.489 12 A N 0.554 123.524 122.820 0.250 0.000 2.407 12 A HA 0.561 4.855 4.320 -0.044 0.000 0.248 12 A C 1.261 178.931 177.584 0.144 0.000 1.082 12 A CA -0.009 52.111 52.037 0.138 0.000 0.785 12 A CB 0.055 19.130 19.000 0.125 0.000 1.020 12 A HN 1.476 nan 8.150 nan 0.000 0.489 13 A N 1.977 124.840 122.820 0.071 0.000 1.978 13 A HA 0.083 4.377 4.320 -0.044 0.000 0.220 13 A C 2.224 179.873 177.584 0.108 0.000 1.170 13 A CA 2.280 54.362 52.037 0.075 0.000 0.636 13 A CB -0.861 18.170 19.000 0.051 0.000 0.810 13 A HN 1.746 nan 8.150 nan 0.000 0.448 14 A N -0.423 122.457 122.820 0.100 0.000 2.121 14 A HA -0.078 4.216 4.320 -0.044 0.000 0.218 14 A C 1.616 179.264 177.584 0.107 0.000 1.154 14 A CA 1.354 53.444 52.037 0.088 0.000 0.679 14 A CB -0.336 18.705 19.000 0.068 0.000 0.795 14 A HN 0.654 nan 8.150 nan 0.000 0.458 15 E N -0.417 119.885 120.200 0.170 0.000 2.463 15 E HA 0.181 4.504 4.350 -0.044 0.000 0.193 15 E C -0.538 176.171 176.600 0.181 0.000 1.041 15 E CA -0.427 56.066 56.400 0.155 0.000 0.879 15 E CB 0.441 30.247 29.700 0.176 0.000 0.997 15 E HN 0.304 nan 8.360 nan 0.000 0.478 16 V N 2.261 122.321 119.914 0.243 0.000 2.655 16 V HA 0.088 4.181 4.120 -0.044 0.000 0.300 16 V C 0.697 176.856 176.094 0.108 0.000 1.044 16 V CA -0.240 62.214 62.300 0.257 0.000 1.095 16 V CB 0.827 32.775 31.823 0.207 0.000 0.952 16 V HN 0.242 nan 8.190 nan 0.000 0.485 17 A N 3.836 126.696 122.820 0.065 0.000 2.520 17 A HA 0.074 4.368 4.320 -0.044 0.000 0.235 17 A C 1.254 178.851 177.584 0.022 0.000 1.065 17 A CA -0.147 51.900 52.037 0.016 0.000 0.764 17 A CB -0.056 18.940 19.000 -0.006 0.000 1.002 17 A HN 0.930 nan 8.150 nan 0.000 0.502 18 D N 2.053 122.459 120.400 0.010 0.000 2.116 18 D HA -0.116 4.498 4.640 -0.044 0.000 0.193 18 D C 1.689 177.994 176.300 0.008 0.000 0.998 18 D CA 2.102 56.108 54.000 0.010 0.000 0.836 18 D CB -0.262 40.541 40.800 0.004 0.000 0.951 18 D HN 0.692 nan 8.370 nan 0.000 0.449 19 G N -0.298 108.504 108.800 0.003 0.000 3.496 19 G HA2 0.387 4.320 3.960 -0.044 0.000 0.273 19 G HA3 0.387 4.320 3.960 -0.044 0.000 0.273 19 G C 0.159 175.059 174.900 -0.000 0.000 1.279 19 G CA 0.137 45.238 45.100 0.001 0.000 1.041 19 G HN 0.313 nan 8.290 nan 0.000 0.539 20 A N 0.333 123.157 122.820 0.006 0.000 2.401 20 A HA 0.599 4.892 4.320 -0.044 0.000 0.259 20 A C 0.075 177.650 177.584 -0.015 0.000 1.103 20 A CA -0.356 51.683 52.037 0.003 0.000 0.789 20 A CB 0.387 19.404 19.000 0.029 0.000 1.035 20 A HN 0.324 nan 8.150 nan 0.000 0.491 21 I N 3.295 123.841 120.570 -0.039 0.000 2.291 21 I HA 0.186 4.329 4.170 -0.044 0.000 0.292 21 I C -0.477 175.569 176.117 -0.118 0.000 1.064 21 I CA -0.110 61.148 61.300 -0.069 0.000 1.269 21 I CB 0.922 38.875 38.000 -0.078 0.000 1.418 21 I HN 0.270 nan 8.210 nan 0.000 0.485 22 V N 7.605 127.465 119.914 -0.089 0.000 2.427 22 V HA 0.345 4.438 4.120 -0.044 0.000 0.286 22 V C 0.078 176.102 176.094 -0.116 0.000 1.034 22 V CA -0.652 61.589 62.300 -0.099 0.000 0.893 22 V CB 2.010 33.818 31.823 -0.026 0.000 0.982 22 V HN 0.325 nan 8.190 nan 0.000 0.452 23 V N 4.213 124.014 119.914 -0.188 0.000 2.357 23 V HA 0.389 4.483 4.120 -0.044 0.000 0.284 23 V C -0.278 175.864 176.094 0.080 0.000 1.018 23 V CA -0.760 61.484 62.300 -0.093 0.000 0.841 23 V CB 1.598 33.260 31.823 -0.268 0.000 0.991 23 V HN 0.806 nan 8.190 nan 0.000 0.437 24 D N 4.250 124.718 120.400 0.114 0.000 2.304 24 D HA 0.472 5.086 4.640 -0.044 0.000 0.247 24 D C -0.224 176.193 176.300 0.195 0.000 1.089 24 D CA 0.069 54.153 54.000 0.139 0.000 0.910 24 D CB 2.117 42.971 40.800 0.089 0.000 1.199 24 D HN 0.343 nan 8.370 nan 0.000 0.426 25 I N 1.394 122.068 120.570 0.173 0.000 2.355 25 I HA 0.548 4.692 4.170 -0.044 0.000 0.288 25 I C -0.092 176.045 176.117 0.034 0.000 0.999 25 I CA -0.444 60.906 61.300 0.084 0.000 1.163 25 I CB 1.431 39.471 38.000 0.068 0.000 1.316 25 I HN 0.271 nan 8.210 nan 0.000 0.454 26 A N 4.622 127.437 122.820 -0.009 0.000 2.604 26 A HA 0.652 4.946 4.320 -0.044 0.000 0.295 26 A C -0.198 177.379 177.584 -0.012 0.000 1.067 26 A CA -0.771 51.275 52.037 0.015 0.000 0.683 26 A CB 1.195 20.216 19.000 0.034 0.000 1.281 26 A HN 0.705 nan 8.150 nan 0.000 0.407 27 K N 1.492 121.897 120.400 0.008 0.000 3.096 27 K HA -0.148 4.146 4.320 -0.044 0.000 0.266 27 K C 0.207 176.798 176.600 -0.016 0.000 1.043 27 K CA 0.799 57.088 56.287 0.002 0.000 0.758 27 K CB -1.399 31.102 32.500 0.003 0.000 1.260 27 K HN 1.007 nan 8.250 nan 0.000 0.481 28 M N -2.097 117.481 119.600 -0.036 0.000 2.393 28 M HA -0.252 4.202 4.480 -0.044 0.000 0.201 28 M C -0.562 175.651 176.300 -0.144 0.000 0.403 28 M CA 1.753 57.002 55.300 -0.086 0.000 0.471 28 M CB -1.891 30.751 32.600 0.070 0.000 1.669 28 M HN 0.348 nan 8.290 nan 0.000 0.864 29 K N -0.834 119.435 120.400 -0.217 0.000 2.502 29 K HA 0.578 4.871 4.320 -0.044 0.000 0.257 29 K C -1.028 175.444 176.600 -0.213 0.000 0.938 29 K CA -0.723 55.461 56.287 -0.173 0.000 0.819 29 K CB 1.820 34.305 32.500 -0.025 0.000 1.333 29 K HN -0.085 nan 8.250 nan 0.000 0.434 30 Y N 1.871 122.191 120.300 0.032 0.000 2.393 30 Y HA 0.035 4.562 4.550 -0.039 0.000 0.338 30 Y C 1.411 177.369 175.900 0.096 0.000 1.029 30 Y CA 0.004 58.175 58.100 0.119 0.000 1.239 30 Y CB 0.692 39.282 38.460 0.216 0.000 1.170 30 Y HN 0.662 nan 8.280 nan 0.000 0.515 31 E N 1.415 121.746 120.200 0.219 0.000 2.204 31 E HA -0.084 4.240 4.350 -0.044 0.000 0.195 31 E C -0.106 176.572 176.600 0.131 0.000 0.990 31 E CA 1.026 57.508 56.400 0.136 0.000 0.821 31 E CB 0.181 29.942 29.700 0.102 0.000 0.750 31 E HN 0.524 nan 8.360 nan 0.000 0.477 32 T N 2.186 116.838 114.554 0.162 0.000 3.155 32 T HA 0.136 4.460 4.350 -0.044 0.000 0.384 32 T C -1.948 172.847 174.700 0.158 0.000 1.351 32 T CA -1.260 60.915 62.100 0.125 0.000 1.198 32 T CB 1.537 70.455 68.868 0.084 0.000 1.106 32 T HN 0.043 nan 8.240 nan 0.000 0.564 33 P HA 0.004 nan 4.420 nan 0.000 0.225 33 P C 0.229 177.562 177.300 0.055 0.000 1.156 33 P CA 0.707 63.872 63.100 0.108 0.000 0.787 33 P CB 0.685 32.440 31.700 0.091 0.000 0.802 34 E N 0.159 120.402 120.200 0.072 0.000 2.235 34 E HA 0.380 4.703 4.350 -0.044 0.000 0.252 34 E C -1.444 175.206 176.600 0.084 0.000 0.886 34 E CA -0.672 55.761 56.400 0.054 0.000 0.767 34 E CB 0.890 30.637 29.700 0.079 0.000 1.205 34 E HN -0.049 nan 8.360 nan 0.000 0.421 35 L N 5.491 126.729 121.223 0.024 0.000 2.346 35 L HA 0.483 4.797 4.340 -0.044 0.000 0.276 35 L C -1.135 175.689 176.870 -0.076 0.000 1.006 35 L CA -0.668 54.190 54.840 0.029 0.000 0.817 35 L CB 1.506 43.560 42.059 -0.008 0.000 1.272 35 L HN 0.740 nan 8.230 nan 0.000 0.421 36 H N 4.033 123.083 119.070 -0.033 0.000 2.481 36 H HA 0.521 5.050 4.556 -0.045 0.000 0.333 36 H C -0.894 174.404 175.328 -0.050 0.000 1.066 36 H CA -0.466 55.558 56.048 -0.039 0.000 1.209 36 H CB 2.742 32.490 29.762 -0.024 0.000 1.445 36 H HN 0.345 nan 8.280 nan 0.000 0.488 37 V N 3.380 123.299 119.914 0.008 0.000 3.160 37 V HA 0.294 4.388 4.120 -0.044 0.000 0.310 37 V C -0.760 175.336 176.094 0.003 0.000 1.181 37 V CA -0.867 61.421 62.300 -0.020 0.000 1.047 37 V CB 3.096 34.855 31.823 -0.107 0.000 1.068 37 V HN 0.744 nan 8.190 nan 0.000 0.441 38 K N 0.645 121.055 120.400 0.016 0.000 2.306 38 K HA 0.745 5.039 4.320 -0.044 0.000 0.236 38 K C -1.011 175.619 176.600 0.050 0.000 1.013 38 K CA -0.744 55.562 56.287 0.032 0.000 0.857 38 K CB 1.767 34.285 32.500 0.029 0.000 1.214 38 K HN 0.269 nan 8.250 nan 0.000 0.449 39 V N 1.372 121.323 119.914 0.061 0.000 2.584 39 V HA 0.087 4.181 4.120 -0.044 0.000 0.303 39 V C 1.399 177.529 176.094 0.060 0.000 1.035 39 V CA 1.946 64.292 62.300 0.077 0.000 1.172 39 V CB -0.195 31.666 31.823 0.065 0.000 0.896 39 V HN 1.158 nan 8.190 nan 0.000 0.486 40 G N 3.691 112.534 108.800 0.070 0.000 2.194 40 G HA2 -0.177 3.756 3.960 -0.044 0.000 0.236 40 G HA3 -0.177 3.756 3.960 -0.044 0.000 0.236 40 G C -0.069 174.858 174.900 0.046 0.000 0.987 40 G CA 0.000 45.126 45.100 0.042 0.000 0.635 40 G HN 0.663 nan 8.290 nan 0.000 0.520 41 D N 1.298 121.740 120.400 0.071 0.000 2.341 41 D HA 0.517 5.130 4.640 -0.044 0.000 0.245 41 D C 0.439 176.795 176.300 0.093 0.000 1.106 41 D CA 0.573 54.609 54.000 0.061 0.000 0.905 41 D CB 1.110 41.937 40.800 0.045 0.000 1.202 41 D HN 0.069 nan 8.370 nan 0.000 0.426 42 T N 1.257 115.838 114.554 0.045 0.000 2.767 42 T HA 0.357 4.680 4.350 -0.044 0.000 0.288 42 T C 0.112 174.821 174.700 0.016 0.000 0.963 42 T CA -0.576 61.545 62.100 0.035 0.000 1.019 42 T CB 1.020 69.886 68.868 -0.004 0.000 0.923 42 T HN -0.038 nan 8.240 nan 0.000 0.468 43 V N 3.909 123.835 119.914 0.020 0.000 2.472 43 V HA 0.495 4.588 4.120 -0.044 0.000 0.290 43 V C 0.341 176.294 176.094 -0.236 0.000 1.037 43 V CA -0.590 61.595 62.300 -0.192 0.000 0.908 43 V CB 1.876 33.506 31.823 -0.322 0.000 0.985 43 V HN 0.946 nan 8.190 nan 0.000 0.454 44 T N 4.379 118.772 114.554 -0.267 0.000 2.809 44 T HA 0.393 4.716 4.350 -0.044 0.000 0.284 44 T C -0.721 173.897 174.700 -0.137 0.000 0.992 44 T CA -0.295 61.761 62.100 -0.073 0.000 0.957 44 T CB 0.688 69.585 68.868 0.048 0.000 0.942 44 T HN 0.559 nan 8.240 nan 0.000 0.439 45 W N 3.652 124.993 121.300 0.068 0.000 2.365 45 W HA 0.574 5.206 4.660 -0.048 0.000 0.316 45 W C -0.331 176.222 176.519 0.056 0.000 1.164 45 W CA -0.877 56.524 57.345 0.093 0.000 1.204 45 W CB 0.818 30.360 29.460 0.136 0.000 1.213 45 W HN 0.400 nan 8.180 nan 0.000 0.539 46 I N 2.544 123.258 120.570 0.240 0.000 2.466 46 I HA 0.123 4.267 4.170 -0.044 0.000 0.289 46 I C 0.044 176.258 176.117 0.162 0.000 1.026 46 I CA -0.716 60.669 61.300 0.141 0.000 1.078 46 I CB 1.836 39.885 38.000 0.081 0.000 1.249 46 I HN 0.341 nan 8.210 nan 0.000 0.429 47 N N 5.653 124.435 118.700 0.137 0.000 2.411 47 N HA 0.170 4.884 4.740 -0.044 0.000 0.259 47 N C 0.493 176.065 175.510 0.103 0.000 1.103 47 N CA -0.554 52.584 53.050 0.147 0.000 0.954 47 N CB 0.715 39.288 38.487 0.144 0.000 1.085 47 N HN 0.479 nan 8.380 nan 0.000 0.485 48 R N 2.005 122.566 120.500 0.102 0.000 2.334 48 R HA 0.071 4.385 4.340 -0.044 0.000 0.216 48 R C -0.105 176.235 176.300 0.066 0.000 0.905 48 R CA 0.245 56.389 56.100 0.073 0.000 1.064 48 R CB -0.247 30.092 30.300 0.064 0.000 1.046 48 R HN 0.751 nan 8.270 nan 0.000 0.508 49 E N -1.708 118.543 120.200 0.084 0.000 2.359 49 E HA 0.589 4.913 4.350 -0.044 0.000 0.266 49 E C -0.050 176.570 176.600 0.033 0.000 0.920 49 E CA -0.521 55.916 56.400 0.062 0.000 0.788 49 E CB 1.317 31.068 29.700 0.086 0.000 1.279 49 E HN -0.177 nan 8.360 nan 0.000 0.438 50 A N 1.363 124.189 122.820 0.011 0.000 1.969 50 A HA -0.069 4.224 4.320 -0.044 0.000 0.218 50 A C 1.221 178.775 177.584 -0.050 0.000 1.169 50 A CA 0.984 53.014 52.037 -0.012 0.000 0.635 50 A CB -0.452 18.544 19.000 -0.008 0.000 0.810 50 A HN 0.620 nan 8.150 nan 0.000 0.445 51 M N 0.992 120.540 119.600 -0.086 0.000 2.246 51 M HA 0.284 4.738 4.480 -0.044 0.000 0.350 51 M C -2.720 173.361 176.300 -0.365 0.000 1.406 51 M CA -2.779 52.411 55.300 -0.183 0.000 1.089 51 M CB 0.160 32.639 32.600 -0.200 0.000 1.782 51 M HN -0.126 nan 8.290 nan 0.000 0.457 52 P HA 0.145 nan 4.420 nan 0.000 0.268 52 P C -1.274 175.816 177.300 -0.351 0.000 1.205 52 P CA 0.403 63.365 63.100 -0.229 0.000 0.771 52 P CB 0.471 32.099 31.700 -0.120 0.000 0.858 53 H N 1.342 120.423 119.070 0.018 0.000 2.985 53 H HA 0.466 4.994 4.556 -0.046 0.000 0.360 53 H C -0.061 175.239 175.328 -0.046 0.000 1.221 53 H CA -0.403 55.654 56.048 0.015 0.000 1.121 53 H CB 2.238 32.005 29.762 0.009 0.000 1.854 53 H HN 0.491 nan 8.280 nan 0.000 0.551 54 N N -0.494 118.248 118.700 0.070 0.000 3.204 54 N HA 0.375 5.089 4.740 -0.044 0.000 0.285 54 N C -1.152 174.300 175.510 -0.096 0.000 1.536 54 N CA -0.578 52.420 53.050 -0.086 0.000 0.832 54 N CB 1.363 39.741 38.487 -0.182 0.000 1.645 54 N HN 0.327 nan 8.380 nan 0.000 0.586 55 V N -3.083 116.659 119.914 -0.287 0.000 2.628 55 V HA 0.652 4.746 4.120 -0.044 0.000 0.306 55 V C -0.784 175.143 176.094 -0.277 0.000 1.045 55 V CA -0.596 61.463 62.300 -0.402 0.000 0.905 55 V CB 1.252 32.465 31.823 -1.016 0.000 0.997 55 V HN 0.957 nan 8.190 nan 0.000 0.436 56 H N 3.408 122.192 119.070 -0.477 0.000 2.840 56 H HA 0.656 5.185 4.556 -0.044 0.000 0.340 56 H C -2.061 173.019 175.328 -0.412 0.000 1.004 56 H CA -0.879 54.929 56.048 -0.399 0.000 1.288 56 H CB 1.640 31.039 29.762 -0.605 0.000 1.607 56 H HN 0.676 nan 8.280 nan 0.000 0.522 57 F N 5.339 125.404 119.950 0.190 0.000 2.444 57 F HA 0.225 4.728 4.527 -0.040 0.000 0.342 57 F C 0.362 176.276 175.800 0.190 0.000 1.121 57 F CA -0.781 57.316 58.000 0.161 0.000 0.997 57 F CB 1.434 40.516 39.000 0.137 0.000 1.130 57 F HN 0.305 nan 8.300 nan 0.000 0.454 58 V N 1.165 121.226 119.914 0.245 0.000 3.319 58 V HA 0.693 4.787 4.120 -0.044 0.000 0.303 58 V C 0.598 176.809 176.094 0.196 0.000 1.094 58 V CA -1.171 61.243 62.300 0.190 0.000 1.106 58 V CB 0.335 32.217 31.823 0.099 0.000 1.099 58 V HN 0.933 nan 8.190 nan 0.000 0.476 59 A N 1.673 124.583 122.820 0.150 0.000 2.540 59 A HA 0.497 4.790 4.320 -0.044 0.000 0.239 59 A C 1.576 179.226 177.584 0.110 0.000 1.061 59 A CA 0.599 52.707 52.037 0.117 0.000 0.758 59 A CB -0.812 18.240 19.000 0.088 0.000 0.991 59 A HN 2.826 nan 8.150 nan 0.000 0.502 60 G N 0.726 109.587 108.800 0.101 0.000 2.195 60 G HA2 -0.250 3.683 3.960 -0.044 0.000 0.246 60 G HA3 -0.250 3.683 3.960 -0.044 0.000 0.246 60 G C 0.841 175.821 174.900 0.135 0.000 0.984 60 G CA 0.645 45.803 45.100 0.097 0.000 0.633 60 G HN 1.172 nan 8.290 nan 0.000 0.525 61 V N 0.461 120.484 119.914 0.182 0.000 2.341 61 V HA 0.230 4.323 4.120 -0.044 0.000 0.240 61 V C 2.522 178.767 176.094 0.252 0.000 1.035 61 V CA 1.997 64.464 62.300 0.279 0.000 1.033 61 V CB -0.203 31.848 31.823 0.381 0.000 0.678 61 V HN 0.332 nan 8.190 nan 0.000 0.464 62 L N -0.943 120.327 121.223 0.079 0.000 2.590 62 L HA 0.503 4.816 4.340 -0.044 0.000 0.227 62 L C 0.846 177.668 176.870 -0.079 0.000 1.099 62 L CA 0.668 55.428 54.840 -0.133 0.000 0.872 62 L CB 0.331 42.150 42.059 -0.400 0.000 1.088 62 L HN 0.506 nan 8.230 nan 0.000 0.479 63 G N -1.079 107.719 108.800 -0.003 0.000 2.428 63 G HA2 0.140 4.073 3.960 -0.044 0.000 0.304 63 G HA3 0.140 4.073 3.960 -0.044 0.000 0.304 63 G C -0.268 174.651 174.900 0.031 0.000 1.303 63 G CA -0.464 44.636 45.100 -0.000 0.000 0.825 63 G HN -0.080 nan 8.290 nan 0.000 0.484 64 E N -0.421 119.793 120.200 0.023 0.000 2.051 64 E HA 0.076 4.400 4.350 -0.044 0.000 0.192 64 E C 1.607 178.231 176.600 0.039 0.000 0.991 64 E CA 1.235 57.654 56.400 0.031 0.000 0.799 64 E CB 0.014 29.727 29.700 0.021 0.000 0.748 64 E HN 0.605 nan 8.360 nan 0.000 0.449 65 A N 0.957 123.797 122.820 0.032 0.000 2.271 65 A HA 0.595 4.889 4.320 -0.044 0.000 0.288 65 A C -0.070 177.554 177.584 0.066 0.000 1.094 65 A CA -0.132 51.930 52.037 0.042 0.000 0.828 65 A CB 0.664 19.679 19.000 0.025 0.000 1.091 65 A HN 0.199 nan 8.150 nan 0.000 0.493 66 A N -0.236 122.640 122.820 0.092 0.000 2.386 66 A HA 0.483 4.777 4.320 -0.044 0.000 0.248 66 A C -0.323 177.324 177.584 0.106 0.000 1.082 66 A CA -0.141 51.987 52.037 0.152 0.000 0.789 66 A CB 0.024 19.153 19.000 0.216 0.000 1.025 66 A HN 1.558 nan 8.150 nan 0.000 0.490 67 L N 1.744 123.062 121.223 0.158 0.000 2.324 67 L HA 0.446 4.760 4.340 -0.044 0.000 0.274 67 L C -0.087 176.827 176.870 0.073 0.000 1.012 67 L CA -0.172 54.722 54.840 0.090 0.000 0.859 67 L CB 0.779 42.879 42.059 0.068 0.000 1.224 67 L HN 0.655 nan 8.230 nan 0.000 0.429 68 K N 4.167 124.485 120.400 -0.136 0.000 2.299 68 K HA 0.579 4.873 4.320 -0.044 0.000 0.268 68 K C 0.231 176.670 176.600 -0.270 0.000 1.075 68 K CA -0.421 55.627 56.287 -0.399 0.000 0.936 68 K CB 0.601 32.751 32.500 -0.584 0.000 1.228 68 K HN 0.865 nan 8.250 nan 0.000 0.454 69 G N 4.322 112.958 108.800 -0.273 0.000 2.636 69 G HA2 0.134 4.068 3.960 -0.044 0.000 0.246 69 G HA3 0.134 4.068 3.960 -0.044 0.000 0.246 69 G C -2.274 172.340 174.900 -0.477 0.000 1.216 69 G CA -0.960 43.857 45.100 -0.473 0.000 0.854 69 G HN 0.496 nan 8.290 nan 0.000 0.572 70 P HA 0.079 nan 4.420 nan 0.000 0.272 70 P C -0.154 176.969 177.300 -0.294 0.000 1.223 70 P CA -0.271 62.626 63.100 -0.338 0.000 0.784 70 P CB 0.719 32.257 31.700 -0.270 0.000 0.923 71 M N 2.487 121.975 119.600 -0.186 0.000 2.219 71 M HA 0.209 4.663 4.480 -0.044 0.000 0.353 71 M C 0.538 176.774 176.300 -0.108 0.000 1.304 71 M CA 0.588 55.806 55.300 -0.136 0.000 1.115 71 M CB -0.658 31.878 32.600 -0.108 0.000 1.664 71 M HN 0.356 nan 8.290 nan 0.000 0.459 72 M N 2.836 122.389 119.600 -0.078 0.000 2.129 72 M HA 0.284 4.737 4.480 -0.044 0.000 0.348 72 M C 0.187 176.470 176.300 -0.028 0.000 1.116 72 M CA -0.605 54.669 55.300 -0.044 0.000 1.022 72 M CB 1.327 33.924 32.600 -0.006 0.000 1.599 72 M HN 0.452 nan 8.290 nan 0.000 0.449 73 K N 1.640 122.024 120.400 -0.026 0.000 2.273 73 K HA 0.247 4.541 4.320 -0.044 0.000 0.240 73 K C -0.296 176.303 176.600 -0.002 0.000 1.056 73 K CA -0.396 55.878 56.287 -0.021 0.000 0.910 73 K CB 0.387 32.878 32.500 -0.016 0.000 1.196 73 K HN 0.314 nan 8.250 nan 0.000 0.509 74 K N 2.138 122.539 120.400 0.001 0.000 2.484 74 K HA -0.090 4.204 4.320 -0.044 0.000 0.280 74 K C -0.655 175.957 176.600 0.021 0.000 1.013 74 K CA 0.677 56.975 56.287 0.017 0.000 1.029 74 K CB 0.163 32.670 32.500 0.012 0.000 0.902 74 K HN 0.494 nan 8.250 nan 0.000 0.481 75 E N 1.394 121.612 120.200 0.031 0.000 2.586 75 E HA -0.273 4.051 4.350 -0.044 0.000 0.259 75 E C -0.879 175.730 176.600 0.016 0.000 1.107 75 E CA 1.021 57.438 56.400 0.029 0.000 0.754 75 E CB -1.370 28.349 29.700 0.031 0.000 1.335 75 E HN 0.775 nan 8.360 nan 0.000 0.411 76 Q N -0.983 118.817 119.800 0.000 0.000 2.241 76 Q HA 0.783 5.097 4.340 -0.044 0.000 0.262 76 Q C -0.205 175.739 176.000 -0.094 0.000 1.014 76 Q CA -0.271 55.504 55.803 -0.046 0.000 0.885 76 Q CB 2.267 30.982 28.738 -0.038 0.000 1.311 76 Q HN 0.202 nan 8.270 nan 0.000 0.461 77 A N 1.078 123.724 122.820 -0.291 0.000 2.527 77 A HA 0.750 5.044 4.320 -0.044 0.000 0.293 77 A C -2.134 175.096 177.584 -0.590 0.000 1.117 77 A CA -0.436 51.365 52.037 -0.394 0.000 0.723 77 A CB 1.603 20.288 19.000 -0.526 0.000 1.313 77 A HN 0.658 nan 8.150 nan 0.000 0.411 78 Y N 0.206 120.290 120.300 -0.360 0.000 2.482 78 Y HA 0.608 5.131 4.550 -0.045 0.000 0.334 78 Y C -0.694 175.339 175.900 0.222 0.000 1.091 78 Y CA -0.436 57.603 58.100 -0.101 0.000 1.027 78 Y CB 2.061 40.520 38.460 -0.003 0.000 1.306 78 Y HN 0.689 nan 8.280 nan 0.000 0.446 79 S N 5.475 121.066 115.700 -0.181 0.000 2.566 79 S HA 0.818 5.262 4.470 -0.044 0.000 0.298 79 S C -1.455 172.964 174.600 -0.301 0.000 1.083 79 S CA -0.784 57.383 58.200 -0.054 0.000 0.978 79 S CB 1.530 64.789 63.200 0.099 0.000 1.073 79 S HN 0.581 nan 8.310 nan 0.000 0.491 80 L N 1.728 122.894 121.223 -0.095 0.000 2.436 80 L HA 0.494 4.808 4.340 -0.044 0.000 0.268 80 L C -0.697 176.011 176.870 -0.269 0.000 0.974 80 L CA -0.585 54.090 54.840 -0.274 0.000 0.826 80 L CB 2.491 44.350 42.059 -0.333 0.000 1.291 80 L HN 0.539 nan 8.230 nan 0.000 0.406 81 T N 2.380 116.740 114.554 -0.324 0.000 2.749 81 T HA 0.503 4.827 4.350 -0.044 0.000 0.287 81 T C -0.484 174.021 174.700 -0.324 0.000 0.970 81 T CA -0.202 61.785 62.100 -0.188 0.000 0.980 81 T CB 0.294 69.086 68.868 -0.126 0.000 0.924 81 T HN 0.072 nan 8.240 nan 0.000 0.456 82 F N 2.506 122.393 119.950 -0.105 0.000 2.411 82 F HA 0.318 4.818 4.527 -0.045 0.000 0.350 82 F C 1.873 177.626 175.800 -0.077 0.000 1.114 82 F CA -0.712 57.210 58.000 -0.130 0.000 1.135 82 F CB 1.287 40.228 39.000 -0.097 0.000 1.120 82 F HN 0.613 nan 8.300 nan 0.000 0.495 83 T N -1.668 112.904 114.554 0.029 0.000 3.054 83 T HA 0.216 4.540 4.350 -0.044 0.000 0.255 83 T C 0.084 174.824 174.700 0.067 0.000 1.035 83 T CA -0.191 61.925 62.100 0.026 0.000 0.941 83 T CB -0.061 68.788 68.868 -0.032 0.000 1.026 83 T HN 0.608 nan 8.240 nan 0.000 0.533 84 E N 0.452 120.730 120.200 0.129 0.000 2.321 84 E HA 0.619 4.942 4.350 -0.044 0.000 0.278 84 E C -0.939 175.812 176.600 0.251 0.000 0.902 84 E CA -0.970 55.524 56.400 0.157 0.000 0.758 84 E CB 2.025 31.816 29.700 0.152 0.000 1.213 84 E HN 0.309 nan 8.360 nan 0.000 0.426 85 A N 2.300 125.222 122.820 0.170 0.000 2.483 85 A HA 0.649 4.943 4.320 -0.044 0.000 0.238 85 A C 0.628 178.277 177.584 0.109 0.000 1.070 85 A CA 0.986 53.107 52.037 0.139 0.000 0.770 85 A CB 0.193 19.233 19.000 0.067 0.000 1.008 85 A HN 0.886 nan 8.150 nan 0.000 0.497 86 G N -0.585 108.193 108.800 -0.037 0.000 2.356 86 G HA2 0.449 4.382 3.960 -0.044 0.000 0.288 86 G HA3 0.449 4.382 3.960 -0.044 0.000 0.288 86 G C -0.831 173.726 174.900 -0.573 0.000 1.302 86 G CA -0.143 44.762 45.100 -0.325 0.000 0.887 86 G HN 1.004 nan 8.290 nan 0.000 0.521 87 T N 0.820 114.972 114.554 -0.669 0.000 2.786 87 T HA 0.612 4.935 4.350 -0.044 0.000 0.283 87 T C -1.500 172.889 174.700 -0.518 0.000 0.992 87 T CA -0.009 61.824 62.100 -0.446 0.000 0.954 87 T CB 0.835 69.576 68.868 -0.211 0.000 0.934 87 T HN 0.405 nan 8.240 nan 0.000 0.440 88 Y N 2.004 122.388 120.300 0.141 0.000 2.447 88 Y HA 0.330 4.853 4.550 -0.045 0.000 0.325 88 Y C 0.306 176.448 175.900 0.404 0.000 0.976 88 Y CA -1.395 56.899 58.100 0.324 0.000 1.280 88 Y CB 0.627 39.347 38.460 0.434 0.000 1.104 88 Y HN 0.519 nan 8.280 nan 0.000 0.486 89 D N 2.772 123.388 120.400 0.360 0.000 2.341 89 D HA 0.216 4.830 4.640 -0.044 0.000 0.245 89 D C -0.443 175.898 176.300 0.069 0.000 1.106 89 D CA 0.387 54.479 54.000 0.154 0.000 0.905 89 D CB 1.153 41.981 40.800 0.047 0.000 1.202 89 D HN 0.554 nan 8.370 nan 0.000 0.426 90 Y N -1.740 118.389 120.300 -0.286 0.000 2.625 90 Y HA 0.553 5.078 4.550 -0.042 0.000 0.338 90 Y C -0.531 175.196 175.900 -0.288 0.000 1.123 90 Y CA -1.091 56.638 58.100 -0.619 0.000 1.046 90 Y CB 1.410 39.006 38.460 -1.440 0.000 1.299 90 Y HN 0.467 nan 8.280 nan 0.000 0.464 91 H N -0.420 118.539 119.070 -0.186 0.000 2.943 91 H HA 0.578 5.107 4.556 -0.046 0.000 0.323 91 H C -1.390 173.995 175.328 0.094 0.000 1.296 91 H CA -1.319 54.691 56.048 -0.064 0.000 1.155 91 H CB 1.578 31.264 29.762 -0.126 0.000 1.882 91 H HN 1.048 nan 8.280 nan 0.000 0.553 92 C N 2.300 121.682 119.300 0.137 0.000 2.285 92 C HA 0.254 4.687 4.460 -0.044 0.000 0.335 92 C C 1.805 176.827 174.990 0.054 0.000 1.267 92 C CA 0.316 59.371 59.018 0.063 0.000 1.762 92 C CB -0.503 27.266 27.740 0.048 0.000 2.365 92 C HN 0.876 nan 8.230 nan 0.000 0.527 93 T N 6.136 120.695 114.554 0.007 0.000 2.635 93 T HA -0.097 4.226 4.350 -0.044 0.000 0.267 93 T C -0.600 174.087 174.700 -0.021 0.000 1.040 93 T CA 2.329 64.495 62.100 0.111 0.000 1.156 93 T CB -0.937 67.962 68.868 0.051 0.000 0.863 93 T HN 0.795 nan 8.240 nan 0.000 0.430 94 P HA -0.035 nan 4.420 nan 0.000 0.229 94 P C -0.297 176.710 177.300 -0.489 0.000 1.160 94 P CA 1.170 64.030 63.100 -0.400 0.000 0.777 94 P CB -0.141 31.196 31.700 -0.604 0.000 0.814 95 H N 0.264 119.242 119.070 -0.154 0.000 2.336 95 H HA 0.233 4.767 4.556 -0.037 0.000 0.230 95 H C -1.812 173.104 175.328 -0.686 0.000 1.426 95 H CA -1.798 53.926 56.048 -0.540 0.000 1.359 95 H CB 0.739 30.119 29.762 -0.635 0.000 1.555 95 H HN 0.105 nan 8.280 nan 0.000 0.512 96 P HA -0.169 nan 4.420 nan 0.000 0.234 96 P C 1.066 178.294 177.300 -0.121 0.000 1.167 96 P CA 0.627 63.659 63.100 -0.113 0.000 0.763 96 P CB -0.159 31.470 31.700 -0.118 0.000 0.835 97 F N -1.630 118.353 119.950 0.055 0.000 2.451 97 F HA 0.149 4.670 4.527 -0.009 0.000 0.299 97 F C 1.140 176.958 175.800 0.031 0.000 1.101 97 F CA -0.235 57.780 58.000 0.025 0.000 1.436 97 F CB -1.647 37.364 39.000 0.018 0.000 1.074 97 F HN -0.272 nan 8.300 nan 0.000 0.553 98 M N 2.837 122.295 119.600 -0.237 0.000 2.156 98 M HA 0.320 4.773 4.480 -0.044 0.000 0.345 98 M C -0.326 176.046 176.300 0.120 0.000 1.398 98 M CA 0.407 55.655 55.300 -0.087 0.000 1.148 98 M CB 0.621 33.004 32.600 -0.360 0.000 1.663 98 M HN 0.014 nan 8.290 nan 0.000 0.464 99 R N 1.900 122.485 120.500 0.142 0.000 2.744 99 R HA 0.874 5.187 4.340 -0.044 0.000 0.279 99 R C -0.413 175.788 176.300 -0.164 0.000 0.977 99 R CA -0.786 55.303 56.100 -0.019 0.000 0.906 99 R CB 2.413 32.686 30.300 -0.044 0.000 1.197 99 R HN 0.867 nan 8.270 nan 0.000 0.463 100 G N 0.690 109.067 108.800 -0.705 0.000 2.649 100 G HA2 0.552 4.485 3.960 -0.044 0.000 0.290 100 G HA3 0.552 4.485 3.960 -0.044 0.000 0.290 100 G C -1.661 172.749 174.900 -0.817 0.000 1.426 100 G CA -0.773 43.859 45.100 -0.780 0.000 0.794 100 G HN 0.499 nan 8.290 nan 0.000 0.483 101 K N -1.375 118.864 120.400 -0.268 0.000 2.532 101 K HA 0.749 5.043 4.320 -0.044 0.000 0.265 101 K C -1.774 174.952 176.600 0.210 0.000 0.948 101 K CA -0.913 55.401 56.287 0.045 0.000 0.842 101 K CB 2.494 34.984 32.500 -0.017 0.000 1.392 101 K HN 0.376 nan 8.250 nan 0.000 0.436 102 V N 2.104 122.183 119.914 0.275 0.000 2.409 102 V HA 0.300 4.394 4.120 -0.044 0.000 0.291 102 V C -0.719 175.329 176.094 -0.077 0.000 1.020 102 V CA -0.864 61.463 62.300 0.045 0.000 0.848 102 V CB 1.594 33.352 31.823 -0.107 0.000 0.990 102 V HN 0.596 nan 8.190 nan 0.000 0.430 103 V N 6.090 125.852 119.914 -0.253 0.000 2.333 103 V HA 0.355 4.448 4.120 -0.044 0.000 0.274 103 V C -0.003 175.978 176.094 -0.189 0.000 1.028 103 V CA -0.502 61.625 62.300 -0.288 0.000 0.851 103 V CB 1.542 33.011 31.823 -0.590 0.000 1.000 103 V HN 0.614 nan 8.190 nan 0.000 0.456 104 V N 6.470 126.335 119.914 -0.082 0.000 2.383 104 V HA 0.468 4.561 4.120 -0.044 0.000 0.275 104 V C 0.282 176.390 176.094 0.023 0.000 1.036 104 V CA -0.434 61.861 62.300 -0.008 0.000 0.889 104 V CB 1.146 33.044 31.823 0.126 0.000 0.985 104 V HN 1.030 nan 8.190 nan 0.000 0.459 105 E N 0.000 120.220 120.200 0.033 0.000 2.725 105 E HA 0.000 4.324 4.350 -0.044 0.000 0.291 105 E CA 0.000 56.424 56.400 0.041 0.000 0.976 105 E CB 0.000 29.735 29.700 0.058 0.000 0.812 105 E HN 0.000 nan 8.360 nan 0.000 0.440