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 1mg3_1_C 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 0.000 176.224 176.300 -0.127 0.000 2.045 1 D CA 0.000 53.939 54.000 -0.102 0.000 0.868 1 D CB 0.000 40.759 40.800 -0.069 0.000 0.688 2 K N 0.642 120.922 120.400 -0.200 0.000 2.437 2 K HA 0.716 5.037 4.320 0.002 0.000 0.205 2 K C -0.314 176.051 176.600 -0.392 0.000 1.026 2 K CA 0.347 56.484 56.287 -0.249 0.000 1.153 2 K CB 1.593 33.900 32.500 -0.321 0.000 0.863 2 K HN 0.235 nan 8.250 nan 0.000 0.502 3 A N 0.247 122.844 122.820 -0.371 0.000 2.481 3 A HA 0.387 4.709 4.320 0.002 0.000 0.295 3 A C -0.882 176.500 177.584 -0.337 0.000 0.986 3 A CA -0.846 50.908 52.037 -0.471 0.000 0.617 3 A CB 0.738 19.201 19.000 -0.895 0.000 1.364 3 A HN 0.103 nan 8.150 nan 0.000 0.452 4 T N -1.782 112.590 114.554 -0.303 0.000 2.865 4 T HA 0.733 5.084 4.350 0.002 0.000 0.294 4 T C -1.060 173.517 174.700 -0.205 0.000 1.119 4 T CA -0.517 61.459 62.100 -0.205 0.000 1.007 4 T CB 1.226 70.011 68.868 -0.138 0.000 1.225 4 T HN 0.901 nan 8.240 nan 0.000 0.515 5 I N 2.694 123.178 120.570 -0.142 0.000 2.388 5 I HA 0.362 4.534 4.170 0.002 0.000 0.281 5 I C -1.744 174.316 176.117 -0.095 0.000 1.046 5 I CA -2.309 58.910 61.300 -0.137 0.000 1.187 5 I CB 1.237 39.213 38.000 -0.040 0.000 1.351 5 I HN 0.517 nan 8.210 nan 0.000 0.472 6 P HA -0.123 nan 4.420 nan 0.000 0.217 6 P C 0.144 177.411 177.300 -0.056 0.000 1.148 6 P CA 1.042 64.094 63.100 -0.081 0.000 0.828 6 P CB 0.292 31.943 31.700 -0.082 0.000 0.783 7 S N -1.520 114.179 115.700 -0.001 0.000 2.720 7 S HA 0.146 4.617 4.470 0.002 0.000 0.278 7 S C 0.687 175.413 174.600 0.210 0.000 1.172 7 S CA -0.731 57.527 58.200 0.096 0.000 1.019 7 S CB 0.930 64.238 63.200 0.179 0.000 1.049 7 S HN 0.005 nan 8.310 nan 0.000 0.483 8 E N 3.149 123.450 120.200 0.169 0.000 2.038 8 E HA -0.069 4.282 4.350 0.002 0.000 0.195 8 E C 0.096 176.850 176.600 0.257 0.000 1.000 8 E CA 1.067 57.585 56.400 0.196 0.000 0.803 8 E CB 0.114 29.872 29.700 0.097 0.000 0.750 8 E HN 0.566 nan 8.360 nan 0.000 0.448 9 S N 1.071 116.900 115.700 0.216 0.000 2.593 9 S HA 0.354 4.825 4.470 0.002 0.000 0.297 9 S C -2.547 172.219 174.600 0.277 0.000 1.112 9 S CA -1.424 56.881 58.200 0.176 0.000 1.043 9 S CB 1.754 65.014 63.200 0.100 0.000 1.054 9 S HN 0.173 nan 8.310 nan 0.000 0.516 10 P HA 0.132 nan 4.420 nan 0.000 0.265 10 P C -1.087 176.285 177.300 0.121 0.000 1.193 10 P CA -0.041 63.107 63.100 0.080 0.000 0.765 10 P CB -0.078 31.606 31.700 -0.028 0.000 0.823 11 F N 0.359 120.373 119.950 0.106 0.000 2.538 11 F HA 0.754 5.282 4.527 0.002 0.000 0.325 11 F C 0.168 176.008 175.800 0.067 0.000 1.066 11 F CA -2.059 55.984 58.000 0.072 0.000 0.946 11 F CB 0.288 39.324 39.000 0.061 0.000 1.199 11 F HN 0.386 nan 8.300 nan 0.000 0.473 12 A N 1.082 124.034 122.820 0.221 0.000 2.587 12 A HA 0.374 4.695 4.320 0.002 0.000 0.233 12 A C 1.395 179.071 177.584 0.153 0.000 1.049 12 A CA 0.269 52.386 52.037 0.133 0.000 0.754 12 A CB -0.496 18.579 19.000 0.126 0.000 0.977 12 A HN 1.477 nan 8.150 nan 0.000 0.509 13 A N 2.573 125.438 122.820 0.074 0.000 1.972 13 A HA 0.152 4.474 4.320 0.002 0.000 0.219 13 A C 2.417 180.074 177.584 0.120 0.000 1.169 13 A CA 2.171 54.253 52.037 0.076 0.000 0.635 13 A CB -1.017 18.011 19.000 0.046 0.000 0.810 13 A HN 1.901 nan 8.150 nan 0.000 0.446 14 A N 0.694 123.579 122.820 0.107 0.000 1.903 14 A HA -0.259 4.062 4.320 0.002 0.000 0.219 14 A C 1.674 179.322 177.584 0.107 0.000 1.191 14 A CA 1.790 53.882 52.037 0.091 0.000 0.638 14 A CB -0.711 18.334 19.000 0.075 0.000 0.823 14 A HN 0.692 nan 8.150 nan 0.000 0.451 15 E N -0.090 120.202 120.200 0.155 0.000 2.505 15 E HA 0.122 4.473 4.350 0.002 0.000 0.197 15 E C -0.403 176.288 176.600 0.152 0.000 1.111 15 E CA -0.224 56.253 56.400 0.129 0.000 0.887 15 E CB -0.289 29.477 29.700 0.110 0.000 0.913 15 E HN 0.360 nan 8.360 nan 0.000 0.517 16 V N 2.124 122.149 119.914 0.185 0.000 2.508 16 V HA 0.149 4.270 4.120 0.002 0.000 0.281 16 V C 0.593 176.739 176.094 0.088 0.000 1.041 16 V CA -0.482 61.923 62.300 0.175 0.000 1.016 16 V CB 0.847 32.760 31.823 0.151 0.000 0.984 16 V HN 0.237 nan 8.190 nan 0.000 0.478 17 A N 4.546 127.405 122.820 0.065 0.000 2.524 17 A HA 0.258 4.579 4.320 0.002 0.000 0.250 17 A C 0.270 177.869 177.584 0.025 0.000 1.078 17 A CA -0.516 51.539 52.037 0.030 0.000 0.761 17 A CB -0.377 18.631 19.000 0.014 0.000 1.012 17 A HN 1.021 nan 8.150 nan 0.000 0.500 18 D N 1.787 122.198 120.400 0.019 0.000 2.417 18 D HA 0.401 5.042 4.640 0.002 0.000 0.250 18 D C 1.128 177.432 176.300 0.007 0.000 1.166 18 D CA 0.550 54.559 54.000 0.014 0.000 0.881 18 D CB 0.456 41.263 40.800 0.012 0.000 1.164 18 D HN 1.129 nan 8.370 nan 0.000 0.467 19 G N 0.975 109.778 108.800 0.004 0.000 2.199 19 G HA2 -0.161 3.800 3.960 0.002 0.000 0.254 19 G HA3 -0.161 3.800 3.960 0.002 0.000 0.254 19 G C 0.444 175.339 174.900 -0.008 0.000 0.982 19 G CA -0.022 45.077 45.100 -0.002 0.000 0.632 19 G HN 1.072 nan 8.290 nan 0.000 0.529 20 A N 0.515 123.332 122.820 -0.005 0.000 2.401 20 A HA 0.664 4.985 4.320 0.002 0.000 0.259 20 A C 0.846 178.413 177.584 -0.029 0.000 1.103 20 A CA -0.226 51.804 52.037 -0.012 0.000 0.789 20 A CB 0.179 19.180 19.000 0.003 0.000 1.035 20 A HN 0.862 nan 8.150 nan 0.000 0.491 21 I N 2.244 122.784 120.570 -0.050 0.000 2.906 21 I HA 0.008 4.179 4.170 0.002 0.000 0.301 21 I C -0.290 175.754 176.117 -0.123 0.000 1.221 21 I CA 0.759 62.006 61.300 -0.088 0.000 1.435 21 I CB -0.049 37.882 38.000 -0.114 0.000 1.345 21 I HN 0.267 nan 8.210 nan 0.000 0.558 22 V N 7.391 127.230 119.914 -0.124 0.000 2.841 22 V HA 0.363 4.484 4.120 0.002 0.000 0.310 22 V C -0.306 175.693 176.094 -0.158 0.000 1.090 22 V CA -0.619 61.600 62.300 -0.135 0.000 0.930 22 V CB 2.447 34.240 31.823 -0.050 0.000 1.014 22 V HN 0.355 nan 8.190 nan 0.000 0.425 23 V N 3.742 123.527 119.914 -0.216 0.000 2.320 23 V HA 0.316 4.438 4.120 0.002 0.000 0.268 23 V C -0.216 175.919 176.094 0.069 0.000 1.021 23 V CA -0.719 61.504 62.300 -0.127 0.000 0.813 23 V CB 1.101 32.718 31.823 -0.344 0.000 1.054 23 V HN 0.870 nan 8.190 nan 0.000 0.444 24 D N 3.905 124.359 120.400 0.090 0.000 2.419 24 D HA 0.291 4.932 4.640 0.002 0.000 0.236 24 D C -0.161 176.259 176.300 0.200 0.000 1.165 24 D CA 0.579 54.657 54.000 0.131 0.000 0.882 24 D CB 1.791 42.642 40.800 0.086 0.000 1.201 24 D HN 0.315 nan 8.370 nan 0.000 0.443 25 I N 0.604 121.282 120.570 0.180 0.000 2.466 25 I HA 0.581 4.752 4.170 0.002 0.000 0.289 25 I C -0.124 176.017 176.117 0.041 0.000 1.026 25 I CA -0.469 60.907 61.300 0.126 0.000 1.078 25 I CB 1.835 39.923 38.000 0.147 0.000 1.249 25 I HN 0.378 nan 8.210 nan 0.000 0.429 26 A N 4.458 127.262 122.820 -0.027 0.000 2.566 26 A HA 0.600 4.921 4.320 0.002 0.000 0.290 26 A C -0.671 176.905 177.584 -0.013 0.000 1.071 26 A CA -0.697 51.346 52.037 0.010 0.000 0.658 26 A CB 1.197 20.224 19.000 0.045 0.000 1.285 26 A HN 0.539 nan 8.150 nan 0.000 0.427 27 K N 0.834 121.254 120.400 0.033 0.000 3.177 27 K HA -0.163 4.158 4.320 0.002 0.000 0.266 27 K C 0.182 176.790 176.600 0.015 0.000 0.937 27 K CA 1.172 57.478 56.287 0.031 0.000 0.702 27 K CB -1.481 31.033 32.500 0.022 0.000 1.365 27 K HN 1.512 nan 8.250 nan 0.000 0.466 28 M N -1.864 117.743 119.600 0.012 0.000 2.297 28 M HA -0.276 4.205 4.480 0.002 0.000 0.200 28 M C 0.176 176.388 176.300 -0.147 0.000 0.414 28 M CA 1.822 57.116 55.300 -0.009 0.000 0.449 28 M CB -2.148 30.540 32.600 0.147 0.000 1.436 28 M HN 0.593 nan 8.290 nan 0.000 0.912 29 K N -1.998 118.231 120.400 -0.285 0.000 2.622 29 K HA 0.451 4.772 4.320 0.002 0.000 0.273 29 K C -1.404 175.061 176.600 -0.225 0.000 0.957 29 K CA -0.977 55.131 56.287 -0.298 0.000 0.861 29 K CB 0.930 33.371 32.500 -0.099 0.000 1.405 29 K HN -0.096 nan 8.250 nan 0.000 0.406 30 Y N 2.887 123.184 120.300 -0.004 0.000 2.620 30 Y HA 0.066 4.617 4.550 0.002 0.000 0.352 30 Y C 1.278 177.230 175.900 0.088 0.000 1.140 30 Y CA -0.361 57.798 58.100 0.098 0.000 1.529 30 Y CB 0.162 38.731 38.460 0.183 0.000 1.321 30 Y HN 0.631 nan 8.280 nan 0.000 0.501 31 E N 1.110 121.427 120.200 0.195 0.000 2.279 31 E HA -0.193 4.159 4.350 0.002 0.000 0.205 31 E C 0.106 176.782 176.600 0.127 0.000 1.028 31 E CA 1.432 57.906 56.400 0.125 0.000 0.830 31 E CB -0.107 29.651 29.700 0.098 0.000 0.736 31 E HN 0.450 nan 8.360 nan 0.000 0.478 32 T N 2.279 116.934 114.554 0.168 0.000 3.250 32 T HA 0.164 4.516 4.350 0.002 0.000 0.391 32 T C -1.716 173.089 174.700 0.176 0.000 1.502 32 T CA -1.245 60.933 62.100 0.130 0.000 1.320 32 T CB 1.835 70.751 68.868 0.079 0.000 1.102 32 T HN 0.001 nan 8.240 nan 0.000 0.610 33 P HA -0.084 nan 4.420 nan 0.000 0.218 33 P C 0.445 177.808 177.300 0.105 0.000 1.149 33 P CA 1.074 64.260 63.100 0.143 0.000 0.817 33 P CB 0.620 32.380 31.700 0.100 0.000 0.785 34 E N -0.197 120.054 120.200 0.086 0.000 3.588 34 E HA 0.238 4.590 4.350 0.002 0.000 0.213 34 E C -0.327 176.284 176.600 0.020 0.000 1.168 34 E CA -0.563 55.862 56.400 0.042 0.000 1.254 34 E CB -0.220 29.520 29.700 0.066 0.000 1.302 34 E HN 0.090 nan 8.360 nan 0.000 0.429 35 L N 2.608 123.835 121.223 0.007 0.000 2.499 35 L HA 0.099 4.440 4.340 0.002 0.000 0.273 35 L C -0.461 176.317 176.870 -0.153 0.000 1.195 35 L CA 0.303 55.123 54.840 -0.032 0.000 0.882 35 L CB 0.334 42.351 42.059 -0.071 0.000 1.133 35 L HN 0.441 nan 8.230 nan 0.000 0.483 36 H N 4.709 123.740 119.070 -0.065 0.000 2.551 36 H HA 0.441 4.998 4.556 0.003 0.000 0.321 36 H C -0.580 174.691 175.328 -0.096 0.000 1.028 36 H CA -0.409 55.594 56.048 -0.076 0.000 1.215 36 H CB 1.677 31.410 29.762 -0.049 0.000 1.414 36 H HN 0.475 nan 8.280 nan 0.000 0.480 37 V N 1.122 121.005 119.914 -0.052 0.000 3.102 37 V HA 0.592 4.714 4.120 0.002 0.000 0.312 37 V C -0.352 175.726 176.094 -0.027 0.000 1.135 37 V CA -1.195 61.066 62.300 -0.065 0.000 1.022 37 V CB 2.608 34.335 31.823 -0.158 0.000 1.056 37 V HN 0.672 nan 8.190 nan 0.000 0.436 38 K N 0.567 120.963 120.400 -0.006 0.000 2.221 38 K HA 0.762 5.083 4.320 0.002 0.000 0.243 38 K C -0.760 175.863 176.600 0.038 0.000 0.968 38 K CA -0.855 55.442 56.287 0.017 0.000 0.846 38 K CB 2.004 34.513 32.500 0.014 0.000 1.141 38 K HN 0.515 nan 8.250 nan 0.000 0.434 39 V N 1.838 121.784 119.914 0.054 0.000 2.555 39 V HA 0.057 4.178 4.120 0.002 0.000 0.299 39 V C 1.389 177.519 176.094 0.061 0.000 1.012 39 V CA 1.703 64.049 62.300 0.076 0.000 1.180 39 V CB -0.600 31.262 31.823 0.064 0.000 0.887 39 V HN 1.202 nan 8.190 nan 0.000 0.476 40 G N 3.340 112.187 108.800 0.077 0.000 2.391 40 G HA2 -0.171 3.790 3.960 0.002 0.000 0.204 40 G HA3 -0.171 3.790 3.960 0.002 0.000 0.204 40 G C 0.048 174.979 174.900 0.053 0.000 1.012 40 G CA -0.038 45.092 45.100 0.051 0.000 0.651 40 G HN 0.628 nan 8.290 nan 0.000 0.494 41 D N 1.082 121.518 120.400 0.060 0.000 2.370 41 D HA 0.398 5.039 4.640 0.002 0.000 0.235 41 D C 0.037 176.386 176.300 0.082 0.000 1.228 41 D CA 1.150 55.177 54.000 0.045 0.000 0.884 41 D CB 0.639 41.447 40.800 0.014 0.000 1.201 41 D HN 0.137 nan 8.370 nan 0.000 0.456 42 T N 0.945 115.523 114.554 0.041 0.000 3.064 42 T HA 0.265 4.617 4.350 0.002 0.000 0.367 42 T C -0.013 174.683 174.700 -0.006 0.000 1.202 42 T CA -0.601 61.526 62.100 0.044 0.000 1.133 42 T CB 0.736 69.609 68.868 0.008 0.000 1.074 42 T HN 0.020 nan 8.240 nan 0.000 0.519 43 V N 3.598 123.507 119.914 -0.008 0.000 2.655 43 V HA 0.274 4.395 4.120 0.002 0.000 0.300 43 V C 0.685 176.604 176.094 -0.291 0.000 1.044 43 V CA 0.044 62.188 62.300 -0.259 0.000 1.095 43 V CB 0.776 32.312 31.823 -0.479 0.000 0.952 43 V HN 0.830 nan 8.190 nan 0.000 0.485 44 T N 5.034 119.388 114.554 -0.333 0.000 2.934 44 T HA 0.283 4.635 4.350 0.002 0.000 0.328 44 T C -0.464 174.144 174.700 -0.154 0.000 1.068 44 T CA -0.310 61.710 62.100 -0.133 0.000 1.018 44 T CB 0.298 69.172 68.868 0.011 0.000 1.009 44 T HN 0.589 nan 8.240 nan 0.000 0.471 45 W N 3.733 125.049 121.300 0.026 0.000 2.216 45 W HA 0.486 5.148 4.660 0.004 0.000 0.326 45 W C -0.110 176.423 176.519 0.023 0.000 1.319 45 W CA -0.766 56.604 57.345 0.041 0.000 1.213 45 W CB 0.354 29.849 29.460 0.057 0.000 1.171 45 W HN 0.451 nan 8.180 nan 0.000 0.557 46 I N 3.432 124.135 120.570 0.221 0.000 2.512 46 I HA 0.088 4.259 4.170 0.002 0.000 0.287 46 I C 0.065 176.273 176.117 0.150 0.000 1.069 46 I CA -0.877 60.497 61.300 0.123 0.000 1.056 46 I CB 1.682 39.721 38.000 0.065 0.000 1.229 46 I HN 0.241 nan 8.210 nan 0.000 0.429 47 N N 5.141 123.920 118.700 0.132 0.000 2.514 47 N HA 0.280 5.021 4.740 0.002 0.000 0.277 47 N C 0.371 175.948 175.510 0.112 0.000 1.126 47 N CA -0.116 53.025 53.050 0.151 0.000 0.978 47 N CB 1.232 39.815 38.487 0.159 0.000 1.106 47 N HN 0.459 nan 8.380 nan 0.000 0.461 48 R N 1.108 121.678 120.500 0.116 0.000 2.476 48 R HA 0.150 4.491 4.340 0.002 0.000 0.276 48 R C -0.033 176.319 176.300 0.086 0.000 0.941 48 R CA 0.038 56.190 56.100 0.087 0.000 1.088 48 R CB 0.101 30.445 30.300 0.075 0.000 1.216 48 R HN 0.766 nan 8.270 nan 0.000 0.533 49 E N -1.125 119.145 120.200 0.116 0.000 2.355 49 E HA 0.627 4.978 4.350 0.002 0.000 0.261 49 E C 0.087 176.738 176.600 0.085 0.000 0.943 49 E CA -0.465 55.998 56.400 0.104 0.000 0.806 49 E CB 1.258 31.038 29.700 0.133 0.000 1.286 49 E HN -0.182 nan 8.360 nan 0.000 0.424 50 A N 0.934 123.789 122.820 0.057 0.000 1.930 50 A HA -0.070 4.251 4.320 0.002 0.000 0.217 50 A C 1.342 178.924 177.584 -0.003 0.000 1.175 50 A CA 1.052 53.105 52.037 0.027 0.000 0.627 50 A CB -0.551 18.461 19.000 0.020 0.000 0.815 50 A HN 0.649 nan 8.150 nan 0.000 0.443 51 M N 1.317 120.915 119.600 -0.004 0.000 2.390 51 M HA 0.182 4.663 4.480 0.002 0.000 0.353 51 M C -2.689 173.413 176.300 -0.330 0.000 1.623 51 M CA -1.920 53.312 55.300 -0.115 0.000 1.065 51 M CB 0.089 32.658 32.600 -0.051 0.000 2.025 51 M HN -0.094 nan 8.290 nan 0.000 0.461 52 P HA 0.169 nan 4.420 nan 0.000 0.271 52 P C -1.248 175.730 177.300 -0.537 0.000 1.216 52 P CA 0.255 63.182 63.100 -0.287 0.000 0.771 52 P CB 0.573 32.172 31.700 -0.169 0.000 0.864 53 H N 1.713 120.748 119.070 -0.058 0.000 2.941 53 H HA 0.525 5.082 4.556 0.002 0.000 0.344 53 H C -0.035 175.227 175.328 -0.110 0.000 1.235 53 H CA -0.381 55.603 56.048 -0.106 0.000 1.149 53 H CB 2.460 32.211 29.762 -0.017 0.000 1.885 53 H HN 0.514 nan 8.280 nan 0.000 0.558 54 N N -0.772 117.941 118.700 0.021 0.000 3.308 54 N HA 0.238 4.979 4.740 0.002 0.000 0.276 54 N C -1.445 173.980 175.510 -0.142 0.000 1.533 54 N CA -0.510 52.472 53.050 -0.112 0.000 0.878 54 N CB 1.741 40.096 38.487 -0.221 0.000 1.566 54 N HN 0.340 nan 8.380 nan 0.000 0.546 55 V N -2.601 117.123 119.914 -0.316 0.000 2.604 55 V HA 0.653 4.774 4.120 0.002 0.000 0.305 55 V C -0.761 175.140 176.094 -0.321 0.000 1.043 55 V CA -0.524 61.495 62.300 -0.470 0.000 0.888 55 V CB 1.307 32.527 31.823 -1.005 0.000 0.995 55 V HN 0.922 nan 8.190 nan 0.000 0.429 56 H N 3.949 122.706 119.070 -0.521 0.000 3.108 56 H HA 0.612 5.169 4.556 0.001 0.000 0.329 56 H C -1.944 173.193 175.328 -0.318 0.000 0.978 56 H CA -0.826 54.981 56.048 -0.401 0.000 1.413 56 H CB 1.266 30.673 29.762 -0.592 0.000 1.670 56 H HN 0.674 nan 8.280 nan 0.000 0.512 57 F N 5.393 125.508 119.950 0.275 0.000 2.415 57 F HA 0.207 4.734 4.527 0.001 0.000 0.348 57 F C 0.626 176.564 175.800 0.231 0.000 1.119 57 F CA -0.815 57.317 58.000 0.220 0.000 1.069 57 F CB 1.010 40.089 39.000 0.130 0.000 1.124 57 F HN 0.247 nan 8.300 nan 0.000 0.472 58 V N 0.911 120.997 119.914 0.287 0.000 3.566 58 V HA 0.527 4.648 4.120 0.002 0.000 0.301 58 V C 0.653 176.864 176.094 0.195 0.000 1.105 58 V CA -1.233 61.182 62.300 0.192 0.000 1.142 58 V CB -0.146 31.734 31.823 0.095 0.000 1.107 58 V HN 0.920 nan 8.190 nan 0.000 0.481 59 A N 1.338 124.242 122.820 0.140 0.000 2.462 59 A HA 0.551 4.872 4.320 0.002 0.000 0.243 59 A C 1.485 179.123 177.584 0.091 0.000 1.076 59 A CA 0.432 52.531 52.037 0.103 0.000 0.773 59 A CB -0.477 18.569 19.000 0.077 0.000 1.010 59 A HN 2.782 nan 8.150 nan 0.000 0.493 60 G N 0.651 109.494 108.800 0.071 0.000 2.176 60 G HA2 -0.217 3.744 3.960 0.002 0.000 0.232 60 G HA3 -0.217 3.744 3.960 0.002 0.000 0.232 60 G C 0.691 175.646 174.900 0.090 0.000 0.986 60 G CA 0.551 45.692 45.100 0.069 0.000 0.643 60 G HN 1.141 nan 8.290 nan 0.000 0.522 61 V N 0.721 120.698 119.914 0.106 0.000 2.423 61 V HA 0.271 4.392 4.120 0.002 0.000 0.233 61 V C 2.273 178.329 176.094 -0.062 0.000 1.067 61 V CA 1.592 63.977 62.300 0.142 0.000 1.073 61 V CB -0.395 31.596 31.823 0.280 0.000 0.715 61 V HN 0.250 nan 8.190 nan 0.000 0.485 62 L N 0.629 121.725 121.223 -0.211 0.000 2.688 62 L HA 0.564 4.905 4.340 0.002 0.000 0.234 62 L C 0.661 177.381 176.870 -0.250 0.000 1.192 62 L CA 0.492 55.071 54.840 -0.434 0.000 0.984 62 L CB -0.584 41.074 42.059 -0.667 0.000 1.232 62 L HN 0.580 nan 8.230 nan 0.000 0.465 63 G N -0.497 108.229 108.800 -0.123 0.000 2.369 63 G HA2 -0.068 3.894 3.960 0.002 0.000 0.295 63 G HA3 -0.068 3.894 3.960 0.002 0.000 0.295 63 G C -0.138 174.747 174.900 -0.024 0.000 1.298 63 G CA -0.606 44.449 45.100 -0.074 0.000 0.940 63 G HN 0.046 nan 8.290 nan 0.000 0.536 64 E N -0.123 120.067 120.200 -0.017 0.000 2.070 64 E HA 0.214 4.566 4.350 0.002 0.000 0.197 64 E C 1.727 178.335 176.600 0.014 0.000 1.004 64 E CA 1.959 58.360 56.400 0.002 0.000 0.805 64 E CB -0.211 29.488 29.700 -0.003 0.000 0.744 64 E HN 1.085 nan 8.360 nan 0.000 0.451 65 A N 0.137 122.962 122.820 0.009 0.000 2.269 65 A HA 0.760 5.081 4.320 0.002 0.000 0.327 65 A C -0.097 177.514 177.584 0.045 0.000 1.112 65 A CA -0.257 51.795 52.037 0.025 0.000 0.865 65 A CB 0.920 19.928 19.000 0.013 0.000 1.227 65 A HN 0.210 nan 8.150 nan 0.000 0.498 66 A N -0.200 122.669 122.820 0.081 0.000 2.351 66 A HA 0.552 4.873 4.320 0.002 0.000 0.257 66 A C -0.225 177.424 177.584 0.108 0.000 1.087 66 A CA -0.287 51.839 52.037 0.147 0.000 0.798 66 A CB 0.146 19.286 19.000 0.234 0.000 1.033 66 A HN 1.134 nan 8.150 nan 0.000 0.488 67 L N 1.518 122.845 121.223 0.173 0.000 2.297 67 L HA 0.392 4.733 4.340 0.002 0.000 0.277 67 L C -0.595 176.305 176.870 0.050 0.000 1.040 67 L CA -0.550 54.355 54.840 0.108 0.000 0.867 67 L CB 0.450 42.581 42.059 0.120 0.000 1.244 67 L HN 0.666 nan 8.230 nan 0.000 0.433 68 K N 4.205 124.500 120.400 -0.175 0.000 2.222 68 K HA 0.307 4.628 4.320 0.002 0.000 0.243 68 K C 0.656 177.067 176.600 -0.316 0.000 1.160 68 K CA -0.189 55.818 56.287 -0.468 0.000 1.090 68 K CB 0.808 32.970 32.500 -0.564 0.000 1.694 68 K HN 0.627 nan 8.250 nan 0.000 0.361 69 G N 3.025 111.666 108.800 -0.265 0.000 2.760 69 G HA2 0.010 3.971 3.960 0.002 0.000 0.236 69 G HA3 0.010 3.971 3.960 0.002 0.000 0.236 69 G C -2.064 172.533 174.900 -0.506 0.000 1.243 69 G CA -0.798 44.028 45.100 -0.458 0.000 0.850 69 G HN 0.273 nan 8.290 nan 0.000 0.595 70 P HA 0.174 nan 4.420 nan 0.000 0.277 70 P C -0.207 176.893 177.300 -0.333 0.000 1.240 70 P CA -0.483 62.374 63.100 -0.404 0.000 0.798 70 P CB 0.940 32.433 31.700 -0.344 0.000 0.979 71 M N 2.432 121.900 119.600 -0.219 0.000 2.184 71 M HA 0.236 4.717 4.480 0.002 0.000 0.351 71 M C 0.472 176.700 176.300 -0.119 0.000 1.395 71 M CA 0.468 55.668 55.300 -0.166 0.000 1.117 71 M CB -0.496 32.016 32.600 -0.147 0.000 1.708 71 M HN 0.337 nan 8.290 nan 0.000 0.468 72 M N 3.309 122.861 119.600 -0.079 0.000 2.144 72 M HA 0.300 4.781 4.480 0.002 0.000 0.356 72 M C 0.257 176.548 176.300 -0.016 0.000 1.217 72 M CA -0.231 55.048 55.300 -0.034 0.000 1.087 72 M CB 1.171 33.779 32.600 0.013 0.000 1.609 72 M HN 0.490 nan 8.290 nan 0.000 0.467 73 K N 1.333 121.722 120.400 -0.017 0.000 2.179 73 K HA 0.319 4.641 4.320 0.002 0.000 0.238 73 K C -0.116 176.495 176.600 0.018 0.000 1.033 73 K CA -0.868 55.414 56.287 -0.009 0.000 0.926 73 K CB 0.568 33.061 32.500 -0.011 0.000 1.151 73 K HN 0.449 nan 8.250 nan 0.000 0.492 74 K N 2.023 122.437 120.400 0.024 0.000 2.491 74 K HA -0.158 4.163 4.320 0.002 0.000 0.279 74 K C -0.652 175.969 176.600 0.035 0.000 1.026 74 K CA 0.730 57.042 56.287 0.041 0.000 1.070 74 K CB 0.177 32.699 32.500 0.036 0.000 0.887 74 K HN 0.470 nan 8.250 nan 0.000 0.481 75 E N 1.653 121.879 120.200 0.043 0.000 2.442 75 E HA -0.225 4.126 4.350 0.002 0.000 0.256 75 E C -1.074 175.535 176.600 0.015 0.000 1.095 75 E CA 0.943 57.364 56.400 0.035 0.000 0.747 75 E CB -1.199 28.522 29.700 0.036 0.000 1.310 75 E HN 0.706 nan 8.360 nan 0.000 0.396 76 Q N -1.123 118.675 119.800 -0.003 0.000 2.399 76 Q HA 0.817 5.158 4.340 0.002 0.000 0.276 76 Q C -0.427 175.494 176.000 -0.133 0.000 1.098 76 Q CA -0.331 55.432 55.803 -0.066 0.000 0.827 76 Q CB 2.430 31.139 28.738 -0.048 0.000 1.386 76 Q HN 0.217 nan 8.270 nan 0.000 0.443 77 A N 1.080 123.666 122.820 -0.390 0.000 2.435 77 A HA 0.795 5.116 4.320 0.002 0.000 0.296 77 A C -2.092 175.173 177.584 -0.532 0.000 1.147 77 A CA -0.411 51.334 52.037 -0.488 0.000 0.775 77 A CB 1.557 20.157 19.000 -0.667 0.000 1.340 77 A HN 0.646 nan 8.150 nan 0.000 0.427 78 Y N 0.220 120.346 120.300 -0.290 0.000 2.348 78 Y HA 0.527 5.078 4.550 0.002 0.000 0.321 78 Y C -0.637 175.408 175.900 0.241 0.000 1.163 78 Y CA -0.541 57.553 58.100 -0.009 0.000 1.070 78 Y CB 1.669 40.151 38.460 0.037 0.000 1.250 78 Y HN 0.678 nan 8.280 nan 0.000 0.425 79 S N 5.689 121.284 115.700 -0.175 0.000 2.638 79 S HA 0.840 5.311 4.470 0.002 0.000 0.298 79 S C -1.267 173.177 174.600 -0.261 0.000 1.111 79 S CA -0.825 57.328 58.200 -0.079 0.000 1.027 79 S CB 1.475 64.715 63.200 0.067 0.000 1.064 79 S HN 0.559 nan 8.310 nan 0.000 0.525 80 L N 1.758 122.949 121.223 -0.054 0.000 2.541 80 L HA 0.333 4.675 4.340 0.002 0.000 0.266 80 L C -0.797 176.006 176.870 -0.112 0.000 0.966 80 L CA -0.534 54.214 54.840 -0.153 0.000 0.871 80 L CB 2.078 44.069 42.059 -0.115 0.000 1.232 80 L HN 0.543 nan 8.230 nan 0.000 0.408 81 T N 2.925 117.377 114.554 -0.170 0.000 2.723 81 T HA 0.368 4.720 4.350 0.002 0.000 0.297 81 T C -0.165 174.444 174.700 -0.151 0.000 0.925 81 T CA -0.055 62.009 62.100 -0.060 0.000 1.030 81 T CB -0.237 68.594 68.868 -0.062 0.000 0.905 81 T HN 0.070 nan 8.240 nan 0.000 0.502 82 F N 2.775 122.695 119.950 -0.050 0.000 2.466 82 F HA 0.205 4.733 4.527 0.003 0.000 0.363 82 F C 1.854 177.650 175.800 -0.007 0.000 1.109 82 F CA -0.379 57.602 58.000 -0.033 0.000 1.161 82 F CB 0.392 39.432 39.000 0.067 0.000 1.117 82 F HN 0.536 nan 8.300 nan 0.000 0.539 83 T N 0.977 115.550 114.554 0.032 0.000 2.735 83 T HA -0.054 4.298 4.350 0.002 0.000 0.256 83 T C 0.705 175.462 174.700 0.095 0.000 1.042 83 T CA 0.772 62.892 62.100 0.033 0.000 1.147 83 T CB -0.073 68.772 68.868 -0.038 0.000 0.865 83 T HN 0.335 nan 8.240 nan 0.000 0.421 84 E N 0.338 120.612 120.200 0.124 0.000 2.342 84 E HA 0.615 4.967 4.350 0.002 0.000 0.257 84 E C -0.438 176.332 176.600 0.282 0.000 1.150 84 E CA -0.271 56.236 56.400 0.179 0.000 0.926 84 E CB 0.615 30.426 29.700 0.184 0.000 1.074 84 E HN 0.416 nan 8.360 nan 0.000 0.449 85 A N 0.418 123.352 122.820 0.191 0.000 2.312 85 A HA 0.830 5.152 4.320 0.002 0.000 0.328 85 A C 0.098 177.701 177.584 0.033 0.000 1.158 85 A CA 0.311 52.418 52.037 0.117 0.000 0.821 85 A CB 0.775 19.810 19.000 0.059 0.000 1.170 85 A HN 0.627 nan 8.150 nan 0.000 0.490 86 G N -0.365 108.332 108.800 -0.173 0.000 2.351 86 G HA2 0.402 4.363 3.960 0.002 0.000 0.353 86 G HA3 0.402 4.363 3.960 0.002 0.000 0.353 86 G C -0.619 173.809 174.900 -0.785 0.000 1.358 86 G CA -0.372 44.508 45.100 -0.366 0.000 0.995 86 G HN 0.977 nan 8.290 nan 0.000 0.611 87 T N 0.875 115.097 114.554 -0.553 0.000 2.832 87 T HA 0.538 4.889 4.350 0.002 0.000 0.296 87 T C -1.048 173.387 174.700 -0.441 0.000 0.968 87 T CA 0.486 62.323 62.100 -0.438 0.000 1.107 87 T CB 0.540 69.309 68.868 -0.164 0.000 0.916 87 T HN 0.414 nan 8.240 nan 0.000 0.517 88 Y N 1.592 122.008 120.300 0.194 0.000 2.526 88 Y HA 0.342 4.894 4.550 0.002 0.000 0.328 88 Y C -0.056 176.133 175.900 0.481 0.000 0.995 88 Y CA -1.933 56.385 58.100 0.363 0.000 1.304 88 Y CB 0.224 38.981 38.460 0.496 0.000 1.096 88 Y HN 0.594 nan 8.280 nan 0.000 0.499 89 D N 2.710 123.397 120.400 0.479 0.000 2.350 89 D HA 0.317 4.959 4.640 0.002 0.000 0.249 89 D C -0.414 176.075 176.300 0.314 0.000 1.119 89 D CA 0.458 54.649 54.000 0.318 0.000 0.886 89 D CB 0.709 41.599 40.800 0.150 0.000 1.195 89 D HN 0.449 nan 8.370 nan 0.000 0.437 90 Y N -0.777 119.460 120.300 -0.105 0.000 2.705 90 Y HA 0.700 5.250 4.550 0.001 0.000 0.332 90 Y C -0.593 175.220 175.900 -0.145 0.000 1.157 90 Y CA -1.133 56.688 58.100 -0.463 0.000 1.091 90 Y CB 1.240 38.853 38.460 -1.413 0.000 1.301 90 Y HN 0.529 nan 8.280 nan 0.000 0.488 91 H N -1.002 117.915 119.070 -0.254 0.000 2.932 91 H HA 0.411 4.968 4.556 0.001 0.000 0.307 91 H C -1.745 173.596 175.328 0.023 0.000 1.391 91 H CA -1.357 54.615 56.048 -0.127 0.000 1.130 91 H CB 1.298 30.960 29.762 -0.166 0.000 1.836 91 H HN 1.095 nan 8.280 nan 0.000 0.522 92 C N 2.305 121.560 119.300 -0.076 0.000 2.347 92 C HA 0.274 4.736 4.460 0.002 0.000 0.353 92 C C 1.963 176.808 174.990 -0.243 0.000 1.273 92 C CA 0.586 59.501 59.018 -0.173 0.000 1.861 92 C CB -0.339 27.299 27.740 -0.170 0.000 2.420 92 C HN 0.881 nan 8.230 nan 0.000 0.542 93 T N 6.195 120.604 114.554 -0.241 0.000 2.536 93 T HA -0.133 4.218 4.350 0.002 0.000 0.263 93 T C -0.645 174.045 174.700 -0.017 0.000 1.115 93 T CA 2.641 64.715 62.100 -0.043 0.000 1.180 93 T CB -0.965 67.886 68.868 -0.030 0.000 0.864 93 T HN 0.808 nan 8.240 nan 0.000 0.419 94 P HA -0.044 nan 4.420 nan 0.000 0.233 94 P C -0.351 177.055 177.300 0.176 0.000 1.167 94 P CA 1.133 64.207 63.100 -0.043 0.000 0.770 94 P CB -0.223 31.388 31.700 -0.149 0.000 0.837 95 H N -0.262 118.739 119.070 -0.115 0.000 2.418 95 H HA 0.294 4.851 4.556 0.002 0.000 0.238 95 H C -1.969 173.091 175.328 -0.446 0.000 1.403 95 H CA -2.362 53.429 56.048 -0.430 0.000 1.419 95 H CB 0.939 30.232 29.762 -0.781 0.000 1.463 95 H HN 0.002 nan 8.280 nan 0.000 0.515 96 P HA -0.214 nan 4.420 nan 0.000 0.222 96 P C 0.876 178.187 177.300 0.018 0.000 1.142 96 P CA 1.100 64.233 63.100 0.055 0.000 0.788 96 P CB -0.142 31.606 31.700 0.081 0.000 0.767 97 F N -3.871 116.105 119.950 0.044 0.000 2.797 97 F HA 0.284 4.812 4.527 0.002 0.000 0.302 97 F C 0.888 176.674 175.800 -0.023 0.000 1.130 97 F CA -0.226 57.772 58.000 -0.003 0.000 1.387 97 F CB -1.186 37.804 39.000 -0.018 0.000 1.107 97 F HN -0.241 nan 8.300 nan 0.000 0.577 98 M N 2.068 121.407 119.600 -0.435 0.000 2.365 98 M HA 0.324 4.805 4.480 0.002 0.000 0.350 98 M C -0.422 175.775 176.300 -0.172 0.000 1.274 98 M CA -0.110 54.949 55.300 -0.401 0.000 1.252 98 M CB 0.598 32.809 32.600 -0.649 0.000 1.297 98 M HN -0.033 nan 8.290 nan 0.000 0.438 99 R N 0.905 121.363 120.500 -0.070 0.000 2.643 99 R HA 0.861 5.203 4.340 0.002 0.000 0.272 99 R C -0.136 176.150 176.300 -0.024 0.000 0.995 99 R CA -0.174 55.899 56.100 -0.046 0.000 1.032 99 R CB 1.799 32.062 30.300 -0.061 0.000 1.126 99 R HN 0.723 nan 8.270 nan 0.000 0.505 100 G N 0.494 108.999 108.800 -0.491 0.000 2.684 100 G HA2 0.525 4.486 3.960 0.002 0.000 0.290 100 G HA3 0.525 4.486 3.960 0.002 0.000 0.290 100 G C -1.738 172.865 174.900 -0.496 0.000 1.425 100 G CA -0.466 44.184 45.100 -0.749 0.000 0.822 100 G HN 0.404 nan 8.290 nan 0.000 0.482 101 K N -0.418 120.017 120.400 0.059 0.000 2.542 101 K HA 0.601 4.922 4.320 0.002 0.000 0.259 101 K C -1.877 174.888 176.600 0.276 0.000 0.932 101 K CA -0.663 55.749 56.287 0.208 0.000 0.820 101 K CB 2.702 35.234 32.500 0.053 0.000 1.345 101 K HN 0.375 nan 8.250 nan 0.000 0.432 102 V N 3.662 123.715 119.914 0.231 0.000 2.439 102 V HA 0.215 4.336 4.120 0.002 0.000 0.277 102 V C -0.520 175.460 176.094 -0.190 0.000 1.008 102 V CA -0.941 61.349 62.300 -0.018 0.000 0.846 102 V CB 1.397 33.157 31.823 -0.105 0.000 1.031 102 V HN 0.506 nan 8.190 nan 0.000 0.441 103 V N 5.148 124.858 119.914 -0.340 0.000 2.488 103 V HA 0.302 4.423 4.120 0.002 0.000 0.277 103 V C 0.199 176.125 176.094 -0.280 0.000 1.046 103 V CA -0.262 61.811 62.300 -0.377 0.000 0.986 103 V CB 1.555 33.031 31.823 -0.580 0.000 0.989 103 V HN 0.563 nan 8.190 nan 0.000 0.475 104 V N 5.846 125.623 119.914 -0.228 0.000 2.334 104 V HA 0.450 4.572 4.120 0.002 0.000 0.281 104 V C 0.068 176.139 176.094 -0.038 0.000 1.016 104 V CA -0.481 61.761 62.300 -0.098 0.000 0.832 104 V CB 1.049 32.886 31.823 0.025 0.000 0.999 104 V HN 0.994 nan 8.190 nan 0.000 0.439 105 E N 0.000 120.204 120.200 0.006 0.000 2.725 105 E HA 0.000 4.351 4.350 0.002 0.000 0.291 105 E CA 0.000 56.413 56.400 0.023 0.000 0.976 105 E CB 0.000 29.728 29.700 0.047 0.000 0.812 105 E HN 0.000 nan 8.360 nan 0.000 0.440