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 2trx_1_B DATA FIRST_RESID 1 DATA SEQUENCE SDKIIHLTDD SFDTDVLKAD GAILVDFWAE WCGPCKMIAP ILDEIADEYQ DATA SEQUENCE GKLTVAKLNI DQNPGTAPKY GIRGIPTLLL FKNGEVAATK VGALSKGQLK DATA SEQUENCE EFLDANLA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.581 174.600 -0.031 0.000 1.055 1 S CA 0.000 58.170 58.200 -0.051 0.000 1.107 1 S CB 0.000 63.163 63.200 -0.061 0.000 0.593 2 D N 2.295 122.682 120.400 -0.023 0.000 2.219 2 D HA -0.092 4.548 4.640 0.000 0.000 0.205 2 D C 0.897 177.191 176.300 -0.011 0.000 0.970 2 D CA 0.830 54.822 54.000 -0.014 0.000 0.851 2 D CB -0.029 40.764 40.800 -0.012 0.000 0.943 2 D HN 0.337 nan 8.370 nan 0.000 0.488 3 K N -0.038 120.355 120.400 -0.012 0.000 2.440 3 K HA 0.324 4.644 4.320 0.000 0.000 0.206 3 K C 0.141 176.734 176.600 -0.011 0.000 1.025 3 K CA -0.209 56.074 56.287 -0.007 0.000 1.135 3 K CB 1.130 33.630 32.500 0.000 0.000 0.856 3 K HN 0.178 nan 8.250 nan 0.000 0.502 4 I N 2.295 122.855 120.570 -0.017 0.000 2.336 4 I HA 0.196 4.367 4.170 0.000 0.000 0.292 4 I C -0.126 175.991 176.117 -0.001 0.000 0.991 4 I CA -1.035 60.252 61.300 -0.021 0.000 1.227 4 I CB 1.201 39.172 38.000 -0.049 0.000 1.366 4 I HN -0.126 nan 8.210 nan 0.000 0.466 5 I N 5.184 125.753 120.570 -0.002 0.000 2.474 5 I HA 0.056 4.227 4.170 0.000 0.000 0.287 5 I C 0.278 176.420 176.117 0.041 0.000 1.048 5 I CA -0.220 61.087 61.300 0.013 0.000 1.383 5 I CB 0.238 38.223 38.000 -0.024 0.000 1.412 5 I HN 0.536 nan 8.210 nan 0.000 0.531 6 H N 6.580 125.645 119.070 -0.009 0.000 2.782 6 H HA 0.509 5.065 4.556 0.000 0.000 0.285 6 H C -0.880 174.454 175.328 0.010 0.000 1.093 6 H CA -0.164 55.895 56.048 0.018 0.000 1.410 6 H CB 0.421 30.200 29.762 0.029 0.000 1.439 6 H HN 0.476 nan 8.280 nan 0.000 0.469 7 L N 4.165 125.147 121.223 -0.403 0.000 2.387 7 L HA 0.517 4.857 4.340 0.000 0.000 0.266 7 L C 0.575 177.185 176.870 -0.433 0.000 1.059 7 L CA -0.720 53.933 54.840 -0.312 0.000 0.801 7 L CB 1.767 43.747 42.059 -0.131 0.000 1.223 7 L HN 0.774 nan 8.230 nan 0.000 0.456 8 T N -4.773 109.687 114.554 -0.156 0.000 2.838 8 T HA 0.249 4.600 4.350 0.000 0.000 0.292 8 T C 0.284 175.036 174.700 0.086 0.000 1.113 8 T CA -0.742 61.322 62.100 -0.060 0.000 1.008 8 T CB 1.565 70.430 68.868 -0.006 0.000 1.259 8 T HN 0.433 nan 8.240 nan 0.000 0.520 9 D N 0.438 120.885 120.400 0.079 0.000 2.221 9 D HA -0.072 4.568 4.640 0.000 0.000 0.204 9 D C 1.035 177.439 176.300 0.173 0.000 0.982 9 D CA 1.096 55.168 54.000 0.120 0.000 0.857 9 D CB -0.131 40.707 40.800 0.063 0.000 0.934 9 D HN 0.542 nan 8.370 nan 0.000 0.475 10 D N -0.429 120.041 120.400 0.118 0.000 2.363 10 D HA 0.015 4.656 4.640 0.000 0.000 0.226 10 D C 1.326 177.673 176.300 0.077 0.000 1.020 10 D CA 0.227 54.283 54.000 0.092 0.000 0.892 10 D CB 0.112 40.944 40.800 0.053 0.000 0.900 10 D HN -0.021 nan 8.370 nan 0.000 0.531 11 S N -0.288 115.471 115.700 0.098 0.000 2.562 11 S HA 0.051 4.521 4.470 0.000 0.000 0.221 11 S C 0.428 174.830 174.600 -0.330 0.000 0.975 11 S CA -0.115 58.014 58.200 -0.118 0.000 0.918 11 S CB 0.068 63.138 63.200 -0.217 0.000 0.772 11 S HN 0.137 nan 8.310 nan 0.000 0.531 12 F N 1.981 121.923 119.950 -0.012 0.000 2.359 12 F HA 0.401 4.928 4.527 0.000 0.000 0.355 12 F C 0.468 176.278 175.800 0.017 0.000 1.132 12 F CA -0.668 57.346 58.000 0.022 0.000 1.246 12 F CB 0.337 39.402 39.000 0.109 0.000 1.569 12 F HN 0.003 nan 8.300 nan 0.000 0.561 13 D N -0.768 119.646 120.400 0.024 0.000 4.436 13 D HA -0.086 4.554 4.640 0.000 0.000 0.097 13 D C 0.314 176.581 176.300 -0.055 0.000 0.396 13 D CA 0.601 54.603 54.000 0.004 0.000 0.574 13 D CB -0.620 40.202 40.800 0.036 0.000 1.641 13 D HN 0.419 nan 8.370 nan 0.000 0.019 14 T N -1.869 112.603 114.554 -0.137 0.000 3.484 14 T HA 0.028 4.378 4.350 0.000 0.000 0.123 14 T C 0.274 174.862 174.700 -0.187 0.000 0.695 14 T CA 0.073 62.095 62.100 -0.130 0.000 0.749 14 T CB -0.338 68.475 68.868 -0.092 0.000 0.945 14 T HN -0.158 nan 8.240 nan 0.000 0.241 15 D N 1.241 121.500 120.400 -0.236 0.000 2.350 15 D HA 0.047 4.687 4.640 0.000 0.000 0.216 15 D C 1.565 177.636 176.300 -0.382 0.000 0.968 15 D CA 0.827 54.673 54.000 -0.257 0.000 0.894 15 D CB 0.269 40.931 40.800 -0.229 0.000 0.909 15 D HN 0.275 nan 8.370 nan 0.000 0.520 16 V N -1.094 118.487 119.914 -0.556 0.000 3.165 16 V HA 0.064 4.184 4.120 0.000 0.000 0.231 16 V C 2.143 177.931 176.094 -0.511 0.000 1.365 16 V CA -0.002 61.876 62.300 -0.703 0.000 1.286 16 V CB 0.123 31.192 31.823 -1.256 0.000 1.081 16 V HN 0.020 nan 8.190 nan 0.000 0.477 17 L N -0.449 120.536 121.223 -0.396 0.000 2.249 17 L HA 0.136 4.476 4.340 0.000 0.000 0.207 17 L C 2.378 179.196 176.870 -0.087 0.000 1.090 17 L CA 0.907 55.656 54.840 -0.151 0.000 0.802 17 L CB -0.505 41.528 42.059 -0.042 0.000 0.947 17 L HN 0.215 nan 8.230 nan 0.000 0.453 18 K N 1.413 121.744 120.400 -0.115 0.000 2.076 18 K HA 0.158 4.478 4.320 0.000 0.000 0.204 18 K C 1.002 177.557 176.600 -0.075 0.000 1.051 18 K CA 0.523 56.768 56.287 -0.070 0.000 0.949 18 K CB -0.593 31.869 32.500 -0.062 0.000 0.726 18 K HN 0.152 nan 8.250 nan 0.000 0.443 19 A N 3.503 126.250 122.820 -0.122 0.000 2.566 19 A HA 0.023 4.343 4.320 0.000 0.000 0.245 19 A C 0.305 177.845 177.584 -0.073 0.000 1.056 19 A CA -0.046 51.925 52.037 -0.111 0.000 0.757 19 A CB -0.395 18.508 19.000 -0.163 0.000 0.979 19 A HN 0.401 nan 8.150 nan 0.000 0.508 20 D N 2.227 122.602 120.400 -0.041 0.000 2.478 20 D HA 0.556 5.196 4.640 0.000 0.000 0.274 20 D C 0.664 176.960 176.300 -0.006 0.000 1.234 20 D CA 0.570 54.562 54.000 -0.013 0.000 1.069 20 D CB 0.144 40.941 40.800 -0.005 0.000 1.113 20 D HN 1.665 nan 8.370 nan 0.000 0.571 21 G N -1.402 107.405 108.800 0.012 0.000 2.796 21 G HA2 0.340 4.301 3.960 0.000 0.000 0.226 21 G HA3 0.340 4.301 3.960 0.000 0.000 0.226 21 G C -0.509 174.414 174.900 0.038 0.000 1.381 21 G CA 0.053 45.165 45.100 0.020 0.000 0.867 21 G HN 1.076 nan 8.290 nan 0.000 0.552 22 A N -0.415 122.430 122.820 0.041 0.000 2.274 22 A HA 0.785 5.105 4.320 0.000 0.000 0.309 22 A C 0.137 177.755 177.584 0.058 0.000 1.226 22 A CA -0.240 51.832 52.037 0.058 0.000 0.853 22 A CB 0.399 19.423 19.000 0.040 0.000 1.146 22 A HN 1.206 nan 8.150 nan 0.000 0.518 23 I N 2.579 123.211 120.570 0.103 0.000 2.533 23 I HA 0.311 4.481 4.170 0.000 0.000 0.290 23 I C -1.002 175.219 176.117 0.175 0.000 1.056 23 I CA -0.686 60.670 61.300 0.094 0.000 1.057 23 I CB 2.070 40.090 38.000 0.033 0.000 1.240 23 I HN 0.572 nan 8.210 nan 0.000 0.423 24 L N 8.086 129.373 121.223 0.108 0.000 2.287 24 L HA 0.606 4.947 4.340 0.000 0.000 0.287 24 L C -0.912 176.032 176.870 0.123 0.000 1.022 24 L CA -0.282 54.633 54.840 0.126 0.000 0.814 24 L CB 1.437 43.529 42.059 0.055 0.000 1.217 24 L HN 0.338 nan 8.230 nan 0.000 0.420 25 V N 4.167 124.202 119.914 0.202 0.000 2.384 25 V HA 0.363 4.484 4.120 0.000 0.000 0.287 25 V C -0.670 175.509 176.094 0.141 0.000 1.020 25 V CA -0.657 61.731 62.300 0.146 0.000 0.850 25 V CB 1.550 33.530 31.823 0.261 0.000 0.987 25 V HN 0.754 nan 8.190 nan 0.000 0.436 26 D N 3.918 124.339 120.400 0.035 0.000 2.317 26 D HA 0.366 5.006 4.640 0.000 0.000 0.234 26 D C -0.781 175.580 176.300 0.102 0.000 1.112 26 D CA -0.185 53.869 54.000 0.090 0.000 0.840 26 D CB 0.648 41.444 40.800 -0.006 0.000 1.078 26 D HN 0.278 nan 8.370 nan 0.000 0.486 27 F N 5.140 125.169 119.950 0.131 0.000 2.411 27 F HA 0.426 4.953 4.527 0.000 0.000 0.355 27 F C 0.197 176.094 175.800 0.161 0.000 1.117 27 F CA -0.453 57.625 58.000 0.129 0.000 1.139 27 F CB 0.635 39.660 39.000 0.042 0.000 1.120 27 F HN 0.332 nan 8.300 nan 0.000 0.493 28 W N 2.473 123.767 121.300 -0.009 0.000 3.018 28 W HA 0.882 5.543 4.660 0.001 0.000 0.352 28 W C -2.012 174.379 176.519 -0.213 0.000 1.230 28 W CA -1.927 55.340 57.345 -0.130 0.000 1.162 28 W CB 1.154 30.540 29.460 -0.124 0.000 1.483 28 W HN 0.670 nan 8.180 nan 0.000 0.584 29 A N 0.221 122.686 122.820 -0.591 0.000 2.606 29 A HA 0.471 4.791 4.320 0.000 0.000 0.293 29 A C 0.135 177.344 177.584 -0.624 0.000 1.082 29 A CA -0.440 50.992 52.037 -1.008 0.000 0.685 29 A CB 1.795 20.045 19.000 -1.251 0.000 1.284 29 A HN 0.703 nan 8.150 nan 0.000 0.408 30 E N 0.586 120.511 120.200 -0.459 0.000 2.274 30 E HA -0.107 4.244 4.350 0.000 0.000 0.194 30 E C 1.003 177.636 176.600 0.056 0.000 0.996 30 E CA 1.653 58.060 56.400 0.013 0.000 0.840 30 E CB 0.003 29.759 29.700 0.095 0.000 0.772 30 E HN 0.816 nan 8.360 nan 0.000 0.491 31 W N -0.394 120.929 121.300 0.040 0.000 3.180 31 W HA 0.193 4.853 4.660 0.000 0.000 0.254 31 W C 0.340 176.893 176.519 0.056 0.000 1.318 31 W CA -0.521 56.848 57.345 0.039 0.000 1.608 31 W CB -0.950 28.516 29.460 0.009 0.000 1.124 31 W HN -0.011 nan 8.180 nan 0.000 0.694 32 C N 3.710 122.908 119.300 -0.170 0.000 2.256 32 C HA 0.583 5.043 4.460 0.000 0.000 0.333 32 C C 2.120 177.114 174.990 0.006 0.000 1.183 32 C CA 0.420 59.354 59.018 -0.140 0.000 1.692 32 C CB -0.147 27.315 27.740 -0.464 0.000 2.274 32 C HN 0.471 nan 8.230 nan 0.000 0.509 33 G N 6.621 115.462 108.800 0.069 0.000 2.480 33 G HA2 -0.117 3.843 3.960 0.000 0.000 0.216 33 G HA3 -0.117 3.843 3.960 0.000 0.000 0.216 33 G C -0.632 174.285 174.900 0.027 0.000 1.200 33 G CA 1.182 46.316 45.100 0.056 0.000 0.782 33 G HN 0.641 nan 8.290 nan 0.000 0.554 34 P HA -0.025 nan 4.420 nan 0.000 0.219 34 P C 1.792 179.087 177.300 -0.008 0.000 1.146 34 P CA 0.871 63.973 63.100 0.004 0.000 0.808 34 P CB -0.152 31.552 31.700 0.005 0.000 0.779 35 C N -0.179 119.119 119.300 -0.003 0.000 2.429 35 C HA -0.093 4.368 4.460 0.000 0.000 0.277 35 C C 2.473 177.446 174.990 -0.028 0.000 1.262 35 C CA 0.782 59.805 59.018 0.009 0.000 1.733 35 C CB -1.290 26.500 27.740 0.083 0.000 2.010 35 C HN 0.298 nan 8.230 nan 0.000 0.483 36 K N 0.520 120.915 120.400 -0.007 0.000 2.097 36 K HA -0.089 4.231 4.320 0.000 0.000 0.206 36 K C 1.987 178.557 176.600 -0.049 0.000 1.049 36 K CA 1.308 57.574 56.287 -0.035 0.000 0.933 36 K CB -0.281 32.224 32.500 0.008 0.000 0.717 36 K HN 0.560 nan 8.250 nan 0.000 0.442 37 M N 0.781 120.362 119.600 -0.031 0.000 2.159 37 M HA -0.128 4.352 4.480 0.000 0.000 0.263 37 M C 2.231 178.503 176.300 -0.048 0.000 1.063 37 M CA 1.493 56.775 55.300 -0.031 0.000 1.110 37 M CB -0.432 32.157 32.600 -0.018 0.000 1.374 37 M HN 0.218 nan 8.290 nan 0.000 0.411 38 I N -2.878 117.655 120.570 -0.062 0.000 3.419 38 I HA 0.174 4.344 4.170 0.000 0.000 0.286 38 I C 2.288 178.343 176.117 -0.104 0.000 1.268 38 I CA 0.476 61.732 61.300 -0.074 0.000 1.414 38 I CB -0.497 37.460 38.000 -0.072 0.000 1.074 38 I HN 0.030 nan 8.210 nan 0.000 0.457 39 A N 3.040 125.778 122.820 -0.137 0.000 1.908 39 A HA -0.057 4.264 4.320 0.000 0.000 0.218 39 A C 0.411 177.918 177.584 -0.128 0.000 1.181 39 A CA 1.866 53.793 52.037 -0.183 0.000 0.627 39 A CB -2.003 16.849 19.000 -0.247 0.000 0.818 39 A HN 0.454 nan 8.150 nan 0.000 0.445 40 P HA -0.091 nan 4.420 nan 0.000 0.219 40 P C 1.464 178.735 177.300 -0.050 0.000 1.150 40 P CA 0.900 63.962 63.100 -0.064 0.000 0.814 40 P CB -0.187 31.485 31.700 -0.046 0.000 0.787 41 I N -0.634 119.906 120.570 -0.050 0.000 2.286 41 I HA -0.208 3.963 4.170 0.000 0.000 0.248 41 I C 2.512 178.607 176.117 -0.037 0.000 1.115 41 I CA 1.194 62.474 61.300 -0.034 0.000 1.392 41 I CB -0.647 37.332 38.000 -0.035 0.000 1.065 41 I HN -0.163 nan 8.210 nan 0.000 0.418 42 L N 0.020 121.205 121.223 -0.064 0.000 2.141 42 L HA -0.197 4.144 4.340 0.000 0.000 0.209 42 L C 2.090 178.930 176.870 -0.050 0.000 1.094 42 L CA 0.995 55.795 54.840 -0.067 0.000 0.763 42 L CB -0.705 41.295 42.059 -0.099 0.000 0.908 42 L HN 0.238 nan 8.230 nan 0.000 0.437 43 D N 0.340 120.708 120.400 -0.054 0.000 2.117 43 D HA -0.181 4.460 4.640 0.000 0.000 0.197 43 D C 2.121 178.418 176.300 -0.006 0.000 0.987 43 D CA 1.218 55.197 54.000 -0.035 0.000 0.829 43 D CB -0.012 40.763 40.800 -0.043 0.000 0.961 43 D HN 0.412 nan 8.370 nan 0.000 0.460 44 E N 0.144 120.344 120.200 0.001 0.000 2.077 44 E HA -0.128 4.222 4.350 0.000 0.000 0.193 44 E C 2.199 178.842 176.600 0.070 0.000 0.989 44 E CA 0.405 56.822 56.400 0.028 0.000 0.800 44 E CB 0.105 29.820 29.700 0.026 0.000 0.746 44 E HN 0.230 nan 8.360 nan 0.000 0.452 45 I N 1.179 121.790 120.570 0.069 0.000 2.226 45 I HA -0.210 3.960 4.170 0.000 0.000 0.245 45 I C 2.499 178.702 176.117 0.143 0.000 1.100 45 I CA 1.023 62.397 61.300 0.123 0.000 1.374 45 I CB -1.294 36.691 38.000 -0.024 0.000 1.057 45 I HN 0.022 nan 8.210 nan 0.000 0.413 46 A N 0.502 123.358 122.820 0.059 0.000 1.933 46 A HA -0.280 4.040 4.320 0.000 0.000 0.218 46 A C 2.112 179.745 177.584 0.081 0.000 1.175 46 A CA 2.226 54.295 52.037 0.055 0.000 0.628 46 A CB -0.733 18.274 19.000 0.012 0.000 0.814 46 A HN 0.456 nan 8.150 nan 0.000 0.444 47 D N -0.588 119.853 120.400 0.069 0.000 2.091 47 D HA -0.130 4.511 4.640 0.000 0.000 0.199 47 D C 1.889 178.227 176.300 0.062 0.000 0.980 47 D CA 1.555 55.586 54.000 0.052 0.000 0.831 47 D CB -0.212 40.606 40.800 0.029 0.000 0.987 47 D HN 0.575 nan 8.370 nan 0.000 0.460 48 E N -1.373 118.885 120.200 0.096 0.000 2.153 48 E HA -0.166 4.184 4.350 0.000 0.000 0.194 48 E C 0.716 177.285 176.600 -0.051 0.000 0.988 48 E CA 0.718 57.132 56.400 0.024 0.000 0.811 48 E CB -0.015 29.709 29.700 0.040 0.000 0.746 48 E HN 0.499 nan 8.360 nan 0.000 0.466 49 Y N 1.075 121.376 120.300 0.002 0.000 2.681 49 Y HA 0.102 4.652 4.550 0.000 0.000 0.267 49 Y C 0.275 176.176 175.900 0.001 0.000 1.166 49 Y CA -0.501 57.601 58.100 0.004 0.000 1.209 49 Y CB 0.058 38.523 38.460 0.009 0.000 1.161 49 Y HN -0.018 nan 8.280 nan 0.000 0.534 50 Q N -0.224 119.639 119.800 0.105 0.000 2.330 50 Q HA 0.333 4.673 4.340 0.000 0.000 0.279 50 Q C 1.122 177.151 176.000 0.048 0.000 1.024 50 Q CA 0.807 56.649 55.803 0.066 0.000 0.900 50 Q CB 0.861 29.621 28.738 0.036 0.000 1.221 50 Q HN 0.533 nan 8.270 nan 0.000 0.396 51 G N 2.749 111.575 108.800 0.045 0.000 2.217 51 G HA2 -0.317 3.643 3.960 0.000 0.000 0.246 51 G HA3 -0.317 3.643 3.960 0.000 0.000 0.246 51 G C 0.743 175.669 174.900 0.044 0.000 0.990 51 G CA 0.482 45.601 45.100 0.032 0.000 0.627 51 G HN 0.620 nan 8.290 nan 0.000 0.522 52 K N -1.349 119.097 120.400 0.077 0.000 2.424 52 K HA 0.541 4.861 4.320 0.000 0.000 0.198 52 K C 0.181 176.844 176.600 0.105 0.000 1.190 52 K CA 0.366 56.710 56.287 0.095 0.000 0.935 52 K CB 0.850 33.430 32.500 0.133 0.000 1.087 52 K HN 0.334 nan 8.250 nan 0.000 0.524 53 L N 0.697 121.991 121.223 0.119 0.000 2.431 53 L HA 0.391 4.732 4.340 0.000 0.000 0.266 53 L C -1.426 175.469 176.870 0.041 0.000 0.978 53 L CA -0.153 54.726 54.840 0.065 0.000 0.822 53 L CB 2.460 44.531 42.059 0.020 0.000 1.310 53 L HN -0.162 nan 8.230 nan 0.000 0.409 54 T N 3.577 118.142 114.554 0.019 0.000 2.824 54 T HA 0.667 5.017 4.350 0.000 0.000 0.280 54 T C -0.731 173.967 174.700 -0.004 0.000 0.995 54 T CA -0.383 61.720 62.100 0.005 0.000 1.009 54 T CB 1.536 70.398 68.868 -0.009 0.000 0.955 54 T HN 0.387 nan 8.240 nan 0.000 0.452 55 V N 2.407 122.314 119.914 -0.012 0.000 2.435 55 V HA 0.847 4.967 4.120 0.000 0.000 0.290 55 V C 0.116 176.193 176.094 -0.028 0.000 1.030 55 V CA -0.700 61.587 62.300 -0.021 0.000 0.881 55 V CB 1.201 33.004 31.823 -0.034 0.000 0.983 55 V HN 1.107 nan 8.190 nan 0.000 0.445 56 A N 4.906 127.708 122.820 -0.029 0.000 2.515 56 A HA 0.925 5.245 4.320 0.000 0.000 0.296 56 A C -0.852 176.701 177.584 -0.052 0.000 1.094 56 A CA -0.881 51.130 52.037 -0.044 0.000 0.718 56 A CB 1.940 20.902 19.000 -0.064 0.000 1.307 56 A HN 0.745 nan 8.150 nan 0.000 0.408 57 K N -0.134 120.241 120.400 -0.043 0.000 2.426 57 K HA 0.675 4.995 4.320 0.000 0.000 0.251 57 K C -1.927 174.680 176.600 0.011 0.000 0.941 57 K CA -0.586 55.702 56.287 0.002 0.000 0.808 57 K CB 2.609 35.117 32.500 0.015 0.000 1.265 57 K HN 0.498 nan 8.250 nan 0.000 0.432 58 L N 2.315 123.531 121.223 -0.011 0.000 2.406 58 L HA 0.369 4.709 4.340 0.000 0.000 0.272 58 L C -1.146 175.652 176.870 -0.120 0.000 0.980 58 L CA -0.431 54.316 54.840 -0.156 0.000 0.831 58 L CB 1.629 43.405 42.059 -0.471 0.000 1.253 58 L HN 0.562 nan 8.230 nan 0.000 0.406 59 N N 5.164 123.748 118.700 -0.193 0.000 2.408 59 N HA 0.145 4.885 4.740 0.000 0.000 0.257 59 N C 1.089 176.407 175.510 -0.321 0.000 1.064 59 N CA -0.180 52.507 53.050 -0.604 0.000 0.952 59 N CB 1.065 39.230 38.487 -0.537 0.000 1.093 59 N HN 0.864 nan 8.380 nan 0.000 0.490 60 I N 0.349 120.752 120.570 -0.278 0.000 3.111 60 I HA 0.014 4.184 4.170 0.000 0.000 0.272 60 I C 0.576 176.673 176.117 -0.033 0.000 1.268 60 I CA 0.569 61.831 61.300 -0.064 0.000 1.467 60 I CB 0.080 38.103 38.000 0.038 0.000 1.087 60 I HN 0.192 nan 8.210 nan 0.000 0.467 61 D N 1.583 121.935 120.400 -0.081 0.000 2.149 61 D HA -0.126 4.514 4.640 0.000 0.000 0.201 61 D C 2.158 178.449 176.300 -0.016 0.000 0.972 61 D CA 1.325 55.327 54.000 0.003 0.000 0.835 61 D CB -0.064 40.753 40.800 0.029 0.000 0.966 61 D HN 0.586 nan 8.370 nan 0.000 0.476 62 Q N -0.288 119.480 119.800 -0.054 0.000 2.354 62 Q HA 0.121 4.461 4.340 0.000 0.000 0.203 62 Q C 0.061 176.061 176.000 0.001 0.000 0.933 62 Q CA 0.446 56.242 55.803 -0.013 0.000 0.901 62 Q CB 0.609 29.352 28.738 0.007 0.000 1.007 62 Q HN 0.072 nan 8.270 nan 0.000 0.495 63 N N 0.903 119.595 118.700 -0.013 0.000 2.762 63 N HA 0.145 4.885 4.740 0.000 0.000 0.252 63 N C -2.409 173.112 175.510 0.017 0.000 1.269 63 N CA -0.857 52.195 53.050 0.004 0.000 0.799 63 N CB 1.650 40.130 38.487 -0.010 0.000 1.173 63 N HN 0.061 nan 8.380 nan 0.000 0.516 64 P HA 0.108 nan 4.420 nan 0.000 0.255 64 P C 1.181 178.497 177.300 0.027 0.000 1.248 64 P CA 0.322 63.440 63.100 0.031 0.000 0.807 64 P CB 0.449 32.165 31.700 0.026 0.000 1.150 65 G N -0.137 108.675 108.800 0.020 0.000 2.551 65 G HA2 -0.090 3.870 3.960 0.000 0.000 0.216 65 G HA3 -0.090 3.870 3.960 0.000 0.000 0.216 65 G C 1.289 176.185 174.900 -0.008 0.000 1.137 65 G CA 0.717 45.821 45.100 0.006 0.000 0.798 65 G HN 0.168 nan 8.290 nan 0.000 0.536 66 T N 1.304 115.864 114.554 0.010 0.000 2.894 66 T HA 0.195 4.545 4.350 0.000 0.000 0.258 66 T C 2.853 177.592 174.700 0.066 0.000 1.043 66 T CA 0.985 63.073 62.100 -0.020 0.000 1.141 66 T CB -0.180 68.602 68.868 -0.144 0.000 0.873 66 T HN 0.295 nan 8.240 nan 0.000 0.449 67 A N 2.402 125.291 122.820 0.116 0.000 1.892 67 A HA -0.053 4.268 4.320 0.000 0.000 0.218 67 A C 0.062 177.614 177.584 -0.053 0.000 1.188 67 A CA 1.460 53.485 52.037 -0.019 0.000 0.631 67 A CB -1.671 17.326 19.000 -0.005 0.000 0.822 67 A HN 0.361 nan 8.150 nan 0.000 0.447 68 P HA -0.150 nan 4.420 nan 0.000 0.219 68 P C 0.978 178.213 177.300 -0.109 0.000 1.146 68 P CA 1.448 64.513 63.100 -0.060 0.000 0.808 68 P CB -0.086 31.588 31.700 -0.042 0.000 0.779 69 K N -1.871 118.421 120.400 -0.180 0.000 2.283 69 K HA -0.101 4.220 4.320 0.000 0.000 0.202 69 K C 1.120 177.409 176.600 -0.517 0.000 1.048 69 K CA 1.190 57.263 56.287 -0.356 0.000 0.948 69 K CB -0.320 31.863 32.500 -0.529 0.000 0.742 69 K HN 0.315 nan 8.250 nan 0.000 0.458 70 Y N -0.375 119.858 120.300 -0.111 0.000 2.507 70 Y HA 0.203 4.753 4.550 0.001 0.000 0.254 70 Y C 1.103 176.926 175.900 -0.128 0.000 1.171 70 Y CA -0.071 57.956 58.100 -0.120 0.000 1.238 70 Y CB 1.142 39.489 38.460 -0.188 0.000 1.148 70 Y HN 0.142 nan 8.280 nan 0.000 0.525 71 G N 1.535 110.317 108.800 -0.029 0.000 2.221 71 G HA2 -0.317 3.643 3.960 0.000 0.000 0.265 71 G HA3 -0.317 3.643 3.960 0.000 0.000 0.265 71 G C -0.012 174.858 174.900 -0.050 0.000 1.041 71 G CA -0.045 45.033 45.100 -0.037 0.000 0.807 71 G HN 0.361 nan 8.290 nan 0.000 0.502 72 I N -0.530 119.989 120.570 -0.086 0.000 2.556 72 I HA 0.254 4.424 4.170 0.000 0.000 0.284 72 I C 1.603 177.679 176.117 -0.068 0.000 1.114 72 I CA 0.056 61.278 61.300 -0.129 0.000 1.418 72 I CB 0.829 38.654 38.000 -0.291 0.000 1.394 72 I HN 0.202 nan 8.210 nan 0.000 0.552 73 R N 4.017 124.491 120.500 -0.045 0.000 2.509 73 R HA 0.338 4.678 4.340 0.000 0.000 0.297 73 R C 0.374 176.683 176.300 0.015 0.000 0.951 73 R CA -0.328 55.767 56.100 -0.009 0.000 1.103 73 R CB 1.068 31.363 30.300 -0.008 0.000 1.283 73 R HN 0.769 nan 8.270 nan 0.000 0.534 74 G N 1.355 110.158 108.800 0.006 0.000 2.692 74 G HA2 0.609 4.569 3.960 0.000 0.000 0.291 74 G HA3 0.609 4.569 3.960 0.000 0.000 0.291 74 G C -1.228 173.683 174.900 0.018 0.000 1.423 74 G CA -0.728 44.392 45.100 0.033 0.000 0.843 74 G HN 0.114 nan 8.290 nan 0.000 0.486 75 I N -1.507 119.079 120.570 0.027 0.000 2.865 75 I HA 0.730 4.900 4.170 0.000 0.000 0.302 75 I C -2.579 173.535 176.117 -0.005 0.000 1.140 75 I CA -2.803 58.500 61.300 0.006 0.000 1.021 75 I CB 2.649 40.630 38.000 -0.033 0.000 1.233 75 I HN 0.294 nan 8.210 nan 0.000 0.427 76 P HA 0.258 nan 4.420 nan 0.000 0.274 76 P C -0.702 176.614 177.300 0.027 0.000 1.231 76 P CA 0.057 63.181 63.100 0.040 0.000 0.790 76 P CB 1.047 32.764 31.700 0.029 0.000 0.951 77 T N 2.408 117.009 114.554 0.078 0.000 2.848 77 T HA 0.494 4.844 4.350 0.000 0.000 0.285 77 T C -0.233 174.533 174.700 0.111 0.000 0.995 77 T CA -0.459 61.652 62.100 0.019 0.000 0.970 77 T CB 0.611 69.429 68.868 -0.085 0.000 0.976 77 T HN 0.188 nan 8.240 nan 0.000 0.441 78 L N 3.686 124.916 121.223 0.010 0.000 2.296 78 L HA 0.589 4.929 4.340 0.000 0.000 0.286 78 L C -0.984 175.916 176.870 0.050 0.000 1.023 78 L CA -1.037 53.830 54.840 0.045 0.000 0.812 78 L CB 1.197 43.195 42.059 -0.101 0.000 1.223 78 L HN 0.287 nan 8.230 nan 0.000 0.421 79 L N 4.034 125.345 121.223 0.147 0.000 2.329 79 L HA 0.520 4.861 4.340 0.000 0.000 0.279 79 L C -0.483 176.411 176.870 0.039 0.000 1.014 79 L CA -0.134 54.706 54.840 0.001 0.000 0.814 79 L CB 1.830 43.859 42.059 -0.050 0.000 1.257 79 L HN 0.439 nan 8.230 nan 0.000 0.424 80 L N 3.622 124.821 121.223 -0.040 0.000 2.280 80 L HA 0.580 4.921 4.340 0.000 0.000 0.287 80 L C -1.243 175.539 176.870 -0.147 0.000 1.023 80 L CA -0.143 54.713 54.840 0.027 0.000 0.819 80 L CB 0.514 42.615 42.059 0.070 0.000 1.212 80 L HN 0.351 nan 8.230 nan 0.000 0.420 81 F N 3.983 123.954 119.950 0.034 0.000 2.422 81 F HA 0.485 5.012 4.527 0.000 0.000 0.333 81 F C 0.158 175.963 175.800 0.010 0.000 1.095 81 F CA -0.528 57.488 58.000 0.026 0.000 1.038 81 F CB 1.548 40.562 39.000 0.023 0.000 1.156 81 F HN 0.297 nan 8.300 nan 0.000 0.483 82 K N 2.083 122.590 120.400 0.179 0.000 2.483 82 K HA 0.159 4.479 4.320 0.000 0.000 0.256 82 K C -0.209 176.461 176.600 0.116 0.000 0.961 82 K CA -0.604 55.746 56.287 0.105 0.000 0.873 82 K CB 1.070 33.599 32.500 0.048 0.000 1.107 82 K HN 0.742 nan 8.250 nan 0.000 0.432 83 N N 2.487 121.242 118.700 0.091 0.000 2.714 83 N HA -0.279 4.461 4.740 0.000 0.000 0.252 83 N C 0.432 175.996 175.510 0.090 0.000 1.014 83 N CA 0.794 53.883 53.050 0.066 0.000 0.735 83 N CB -0.506 38.009 38.487 0.048 0.000 0.924 83 N HN 1.104 nan 8.380 nan 0.000 0.540 84 G N -0.780 108.097 108.800 0.128 0.000 2.225 84 G HA2 -0.289 3.671 3.960 0.000 0.000 0.254 84 G HA3 -0.289 3.671 3.960 0.000 0.000 0.254 84 G C -0.196 174.914 174.900 0.350 0.000 0.988 84 G CA 0.730 45.918 45.100 0.146 0.000 0.625 84 G HN 0.621 nan 8.290 nan 0.000 0.527 85 E N -0.202 120.197 120.200 0.332 0.000 2.207 85 E HA 0.564 4.914 4.350 0.000 0.000 0.270 85 E C 0.053 176.745 176.600 0.152 0.000 0.927 85 E CA -1.000 55.572 56.400 0.286 0.000 0.799 85 E CB 2.639 32.427 29.700 0.146 0.000 1.172 85 E HN 0.087 nan 8.360 nan 0.000 0.404 86 V N 2.137 122.025 119.914 -0.044 0.000 2.585 86 V HA 0.067 4.187 4.120 0.000 0.000 0.296 86 V C 0.712 176.700 176.094 -0.175 0.000 1.035 86 V CA 0.871 62.932 62.300 -0.397 0.000 1.084 86 V CB 0.891 32.502 31.823 -0.352 0.000 0.953 86 V HN 0.939 nan 8.190 nan 0.000 0.483 87 A N 3.837 126.550 122.820 -0.179 0.000 2.259 87 A HA 0.820 5.140 4.320 0.000 0.000 0.213 87 A C 0.749 178.272 177.584 -0.102 0.000 1.209 87 A CA 0.683 52.660 52.037 -0.101 0.000 0.910 87 A CB 0.383 19.338 19.000 -0.075 0.000 0.946 87 A HN 1.322 nan 8.150 nan 0.000 0.497 88 A N -1.066 121.694 122.820 -0.100 0.000 2.599 88 A HA 0.639 4.960 4.320 0.000 0.000 0.294 88 A C -0.445 177.201 177.584 0.104 0.000 1.055 88 A CA 0.235 52.266 52.037 -0.011 0.000 0.683 88 A CB 0.333 19.252 19.000 -0.135 0.000 1.278 88 A HN 1.019 nan 8.150 nan 0.000 0.412 89 T N -0.687 113.978 114.554 0.184 0.000 2.883 89 T HA 0.853 5.203 4.350 0.000 0.000 0.296 89 T C -1.183 173.569 174.700 0.086 0.000 1.117 89 T CA -0.771 61.393 62.100 0.106 0.000 1.006 89 T CB 2.159 71.012 68.868 -0.025 0.000 1.191 89 T HN 0.803 nan 8.240 nan 0.000 0.508 90 K N 1.959 122.283 120.400 -0.128 0.000 2.581 90 K HA 0.485 4.805 4.320 0.000 0.000 0.249 90 K C -1.713 174.782 176.600 -0.176 0.000 0.966 90 K CA -0.542 55.590 56.287 -0.259 0.000 0.811 90 K CB 2.276 34.338 32.500 -0.731 0.000 1.223 90 K HN 0.668 nan 8.250 nan 0.000 0.438 91 V N 2.494 122.340 119.914 -0.113 0.000 2.439 91 V HA 0.755 4.875 4.120 0.000 0.000 0.282 91 V C 0.594 176.643 176.094 -0.075 0.000 1.039 91 V CA 0.341 62.593 62.300 -0.079 0.000 0.913 91 V CB 0.810 32.602 31.823 -0.052 0.000 0.983 91 V HN 0.993 nan 8.190 nan 0.000 0.460 92 G N 3.546 112.310 108.800 -0.060 0.000 2.663 92 G HA2 0.349 4.309 3.960 0.000 0.000 0.686 92 G HA3 0.349 4.309 3.960 0.000 0.000 0.686 92 G C -0.224 174.638 174.900 -0.064 0.000 1.246 92 G CA -0.398 44.674 45.100 -0.047 0.000 0.795 92 G HN 1.463 nan 8.290 nan 0.000 0.627 93 A N 0.402 123.196 122.820 -0.045 0.000 2.448 93 A HA 0.817 5.137 4.320 0.000 0.000 0.239 93 A C 0.812 178.361 177.584 -0.059 0.000 1.080 93 A CA 0.963 52.971 52.037 -0.050 0.000 0.779 93 A CB 0.227 19.209 19.000 -0.030 0.000 1.026 93 A HN 2.331 nan 8.150 nan 0.000 0.499 94 L N -0.912 120.274 121.223 -0.063 0.000 2.568 94 L HA 0.791 5.131 4.340 0.000 0.000 0.257 94 L C -0.108 176.739 176.870 -0.038 0.000 1.024 94 L CA -0.604 54.203 54.840 -0.055 0.000 0.854 94 L CB 1.577 43.585 42.059 -0.085 0.000 1.460 94 L HN 0.804 nan 8.230 nan 0.000 0.409 95 S N -0.102 115.585 115.700 -0.022 0.000 2.624 95 S HA 0.230 4.700 4.470 0.000 0.000 0.263 95 S C 0.802 175.399 174.600 -0.005 0.000 1.287 95 S CA 0.073 58.267 58.200 -0.011 0.000 0.990 95 S CB 1.437 64.636 63.200 -0.002 0.000 0.950 95 S HN 0.937 nan 8.310 nan 0.000 0.561 96 K N 0.775 121.177 120.400 0.003 0.000 2.063 96 K HA -0.078 4.242 4.320 0.000 0.000 0.208 96 K C 2.102 178.722 176.600 0.033 0.000 1.048 96 K CA 1.529 57.826 56.287 0.017 0.000 0.928 96 K CB -1.227 31.287 32.500 0.022 0.000 0.713 96 K HN 0.822 nan 8.250 nan 0.000 0.442 97 G N 0.581 109.399 108.800 0.030 0.000 2.418 97 G HA2 -0.273 3.688 3.960 0.000 0.000 0.217 97 G HA3 -0.273 3.688 3.960 0.000 0.000 0.217 97 G C 1.308 176.236 174.900 0.047 0.000 1.158 97 G CA 0.653 45.777 45.100 0.039 0.000 0.771 97 G HN 0.409 nan 8.290 nan 0.000 0.545 98 Q N -0.761 119.060 119.800 0.035 0.000 2.119 98 Q HA 0.007 4.347 4.340 0.000 0.000 0.201 98 Q C 2.466 178.507 176.000 0.069 0.000 0.972 98 Q CA 0.870 56.699 55.803 0.043 0.000 0.847 98 Q CB -0.214 28.533 28.738 0.015 0.000 0.903 98 Q HN 0.410 nan 8.270 nan 0.000 0.433 99 L N 1.321 122.570 121.223 0.043 0.000 2.056 99 L HA -0.166 4.174 4.340 0.000 0.000 0.207 99 L C 1.800 178.739 176.870 0.115 0.000 1.078 99 L CA 1.799 56.677 54.840 0.064 0.000 0.749 99 L CB -0.255 41.805 42.059 0.002 0.000 0.901 99 L HN 0.001 nan 8.230 nan 0.000 0.433 100 K N -0.354 120.104 120.400 0.097 0.000 2.063 100 K HA -0.210 4.110 4.320 0.000 0.000 0.208 100 K C 1.950 178.621 176.600 0.118 0.000 1.048 100 K CA 1.874 58.237 56.287 0.127 0.000 0.928 100 K CB -0.243 32.345 32.500 0.146 0.000 0.713 100 K HN 0.515 nan 8.250 nan 0.000 0.442 101 E N 0.208 120.473 120.200 0.108 0.000 2.077 101 E HA -0.183 4.167 4.350 0.000 0.000 0.193 101 E C 1.848 178.514 176.600 0.109 0.000 0.989 101 E CA 0.984 57.439 56.400 0.093 0.000 0.800 101 E CB -0.198 29.554 29.700 0.086 0.000 0.746 101 E HN 0.246 nan 8.360 nan 0.000 0.452 102 F N 1.356 121.302 119.950 -0.006 0.000 2.134 102 F HA -0.198 4.329 4.527 0.000 0.000 0.299 102 F C 1.908 177.694 175.800 -0.023 0.000 1.097 102 F CA 1.266 59.255 58.000 -0.018 0.000 1.264 102 F CB 0.023 39.006 39.000 -0.028 0.000 1.001 102 F HN -0.081 nan 8.300 nan 0.000 0.479 103 L N -0.129 121.112 121.223 0.031 0.000 2.056 103 L HA -0.191 4.149 4.340 0.000 0.000 0.207 103 L C 2.081 178.906 176.870 -0.074 0.000 1.078 103 L CA 1.731 56.518 54.840 -0.088 0.000 0.749 103 L CB -0.844 41.173 42.059 -0.070 0.000 0.901 103 L HN 0.126 nan 8.230 nan 0.000 0.433 104 D N 0.212 120.610 120.400 -0.003 0.000 2.182 104 D HA -0.184 4.456 4.640 0.000 0.000 0.201 104 D C 2.096 178.367 176.300 -0.047 0.000 0.986 104 D CA 1.167 55.170 54.000 0.006 0.000 0.847 104 D CB 0.173 40.994 40.800 0.035 0.000 0.942 104 D HN 0.272 nan 8.370 nan 0.000 0.467 105 A N -0.413 122.349 122.820 -0.097 0.000 2.119 105 A HA -0.066 4.254 4.320 0.000 0.000 0.217 105 A C 1.855 179.342 177.584 -0.161 0.000 1.153 105 A CA 0.978 52.942 52.037 -0.121 0.000 0.692 105 A CB -0.099 18.818 19.000 -0.137 0.000 0.799 105 A HN 0.243 nan 8.150 nan 0.000 0.458 106 N N -1.406 117.168 118.700 -0.210 0.000 2.257 106 N HA 0.267 5.007 4.740 0.000 0.000 0.200 106 N C -0.409 175.029 175.510 -0.120 0.000 1.163 106 N CA 0.211 53.134 53.050 -0.211 0.000 0.891 106 N CB 0.711 38.978 38.487 -0.367 0.000 1.067 106 N HN 0.314 nan 8.380 nan 0.000 0.497 107 L N 0.607 121.782 121.223 -0.079 0.000 2.381 107 L HA 0.694 5.034 4.340 0.000 0.000 0.268 107 L C -0.271 176.597 176.870 -0.003 0.000 0.997 107 L CA -0.760 54.062 54.840 -0.029 0.000 0.818 107 L CB 2.192 44.250 42.059 -0.002 0.000 1.310 107 L HN -0.135 nan 8.230 nan 0.000 0.416 108 A N 0.000 122.821 122.820 0.002 0.000 2.254 108 A HA 0.000 4.320 4.320 0.000 0.000 0.244 108 A CA 0.000 52.042 52.037 0.008 0.000 0.836 108 A CB 0.000 19.000 19.000 0.001 0.000 0.831 108 A HN 0.000 nan 8.150 nan 0.000 0.486