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 2eir_1_C DATA FIRST_RESID 1 DATA SEQUENCE SDKIIHLTDD SFDTDVLKAD GAILVDFWAE WCGPCKMIAP ILDEIADEYQ DATA SEQUENCE GKLTVAKLNI DQNPGTAPKY GIRGIPTLLL FKNGEVAATK VGALSKGQLK DATA SEQUENCE CFLDCNL 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 0.000 174.572 174.600 -0.046 0.000 1.055 1 S CA 0.000 58.159 58.200 -0.068 0.000 1.107 1 S CB 0.000 63.150 63.200 -0.083 0.000 0.593 2 D N 2.202 122.581 120.400 -0.035 0.000 2.277 2 D HA 0.011 4.649 4.640 -0.003 0.000 0.208 2 D C 1.057 177.346 176.300 -0.019 0.000 0.962 2 D CA 0.488 54.474 54.000 -0.024 0.000 0.865 2 D CB -0.104 40.684 40.800 -0.020 0.000 0.939 2 D HN 0.494 nan 8.370 nan 0.000 0.510 3 K N 0.083 120.470 120.400 -0.021 0.000 2.414 3 K HA 0.235 4.554 4.320 -0.003 0.000 0.204 3 K C 0.069 176.658 176.600 -0.018 0.000 1.026 3 K CA -0.311 55.968 56.287 -0.014 0.000 1.108 3 K CB 1.266 33.762 32.500 -0.008 0.000 0.855 3 K HN 0.119 nan 8.250 nan 0.000 0.517 4 I N 2.024 122.578 120.570 -0.026 0.000 2.359 4 I HA 0.272 4.440 4.170 -0.003 0.000 0.294 4 I C 0.319 176.434 176.117 -0.002 0.000 0.987 4 I CA -0.805 60.478 61.300 -0.028 0.000 1.225 4 I CB 1.034 38.999 38.000 -0.059 0.000 1.366 4 I HN -0.042 nan 8.210 nan 0.000 0.466 5 I N 5.424 125.992 120.570 -0.003 0.000 2.496 5 I HA 0.065 4.234 4.170 -0.003 0.000 0.285 5 I C 0.791 176.944 176.117 0.061 0.000 1.080 5 I CA -0.129 61.181 61.300 0.017 0.000 1.404 5 I CB 0.337 38.322 38.000 -0.025 0.000 1.403 5 I HN 0.518 nan 8.210 nan 0.000 0.539 6 H N 7.707 126.773 119.070 -0.007 0.000 2.668 6 H HA 0.416 4.970 4.556 -0.003 0.000 0.303 6 H C -1.030 174.314 175.328 0.026 0.000 1.074 6 H CA -0.556 55.507 56.048 0.024 0.000 1.406 6 H CB 0.809 30.592 29.762 0.035 0.000 1.442 6 H HN 0.453 nan 8.280 nan 0.000 0.482 7 L N 3.818 124.833 121.223 -0.346 0.000 2.332 7 L HA 0.421 4.760 4.340 -0.003 0.000 0.269 7 L C 0.569 177.254 176.870 -0.308 0.000 1.016 7 L CA -0.732 53.971 54.840 -0.227 0.000 0.809 7 L CB 2.077 44.110 42.059 -0.043 0.000 1.280 7 L HN 0.672 nan 8.230 nan 0.000 0.447 8 T N -4.776 109.716 114.554 -0.104 0.000 2.838 8 T HA 0.266 4.614 4.350 -0.003 0.000 0.292 8 T C 0.239 174.967 174.700 0.047 0.000 1.113 8 T CA -0.756 61.313 62.100 -0.053 0.000 1.008 8 T CB 1.689 70.536 68.868 -0.035 0.000 1.259 8 T HN 0.475 nan 8.240 nan 0.000 0.520 9 D N 0.710 121.126 120.400 0.027 0.000 2.133 9 D HA -0.121 4.517 4.640 -0.003 0.000 0.195 9 D C 1.318 177.668 176.300 0.084 0.000 0.997 9 D CA 1.507 55.531 54.000 0.039 0.000 0.840 9 D CB -0.066 40.742 40.800 0.012 0.000 0.947 9 D HN 0.572 nan 8.370 nan 0.000 0.452 10 D N 0.311 120.748 120.400 0.062 0.000 2.077 10 D HA -0.131 4.507 4.640 -0.003 0.000 0.197 10 D C 2.120 178.464 176.300 0.074 0.000 0.983 10 D CA 1.533 55.569 54.000 0.060 0.000 0.841 10 D CB -0.736 40.087 40.800 0.038 0.000 0.992 10 D HN 0.141 nan 8.370 nan 0.000 0.450 11 S N 0.139 115.872 115.700 0.054 0.000 2.420 11 S HA -0.225 4.243 4.470 -0.003 0.000 0.237 11 S C 0.854 175.472 174.600 0.031 0.000 1.023 11 S CA 0.188 58.404 58.200 0.027 0.000 0.991 11 S CB -0.765 62.435 63.200 -0.001 0.000 0.792 11 S HN 0.203 nan 8.310 nan 0.000 0.488 12 F N 2.597 122.510 119.950 -0.062 0.000 2.506 12 F HA 0.277 4.803 4.527 -0.002 0.000 0.369 12 F C 1.008 176.780 175.800 -0.046 0.000 1.114 12 F CA 0.794 58.751 58.000 -0.072 0.000 1.121 12 F CB 0.202 39.179 39.000 -0.038 0.000 1.104 12 F HN 0.358 nan 8.300 nan 0.000 0.564 13 D N 1.389 121.684 120.400 -0.176 0.000 1.513 13 D HA -0.235 4.404 4.640 -0.003 0.000 0.309 13 D C 1.677 177.898 176.300 -0.132 0.000 0.516 13 D CA 1.128 55.083 54.000 -0.076 0.000 0.593 13 D CB -0.815 40.013 40.800 0.046 0.000 3.084 13 D HN 0.423 nan 8.370 nan 0.000 0.370 14 T N -0.118 114.384 114.554 -0.087 0.000 2.652 14 T HA -0.138 4.210 4.350 -0.003 0.000 0.267 14 T C 1.408 176.027 174.700 -0.135 0.000 1.039 14 T CA 2.238 64.287 62.100 -0.084 0.000 1.153 14 T CB -0.624 68.214 68.868 -0.049 0.000 0.863 14 T HN 0.060 nan 8.240 nan 0.000 0.428 15 D N 0.674 120.968 120.400 -0.176 0.000 2.144 15 D HA 0.010 4.649 4.640 -0.003 0.000 0.199 15 D C 2.214 178.320 176.300 -0.323 0.000 0.984 15 D CA 0.883 54.755 54.000 -0.213 0.000 0.834 15 D CB -0.167 40.511 40.800 -0.203 0.000 0.955 15 D HN 0.429 nan 8.370 nan 0.000 0.465 16 V N -0.547 119.055 119.914 -0.519 0.000 2.840 16 V HA 0.033 4.151 4.120 -0.003 0.000 0.234 16 V C 1.979 177.763 176.094 -0.516 0.000 1.159 16 V CA 0.201 62.070 62.300 -0.719 0.000 1.194 16 V CB -0.161 30.767 31.823 -1.491 0.000 0.971 16 V HN 0.015 nan 8.190 nan 0.000 0.494 17 L N 0.208 121.177 121.223 -0.424 0.000 2.217 17 L HA 0.032 4.370 4.340 -0.003 0.000 0.211 17 L C 1.861 178.685 176.870 -0.077 0.000 1.107 17 L CA 1.811 56.550 54.840 -0.169 0.000 0.783 17 L CB -0.483 41.549 42.059 -0.045 0.000 0.919 17 L HN 0.273 nan 8.230 nan 0.000 0.442 18 K N -0.746 119.595 120.400 -0.097 0.000 2.387 18 K HA 0.378 4.697 4.320 -0.003 0.000 0.203 18 K C 0.510 177.073 176.600 -0.062 0.000 1.030 18 K CA -0.122 56.132 56.287 -0.055 0.000 1.099 18 K CB 0.594 33.070 32.500 -0.041 0.000 0.863 18 K HN 0.128 nan 8.250 nan 0.000 0.529 19 A N 1.983 124.747 122.820 -0.094 0.000 2.462 19 A HA 0.038 4.356 4.320 -0.003 0.000 0.243 19 A C 0.495 178.054 177.584 -0.041 0.000 1.076 19 A CA -0.154 51.836 52.037 -0.078 0.000 0.773 19 A CB 0.180 19.112 19.000 -0.112 0.000 1.010 19 A HN 0.373 nan 8.150 nan 0.000 0.493 20 D N 2.119 122.502 120.400 -0.029 0.000 2.120 20 D HA 0.162 4.801 4.640 -0.003 0.000 0.202 20 D C 1.120 177.417 176.300 -0.006 0.000 0.972 20 D CA 0.973 54.965 54.000 -0.013 0.000 0.837 20 D CB -0.270 40.523 40.800 -0.012 0.000 0.989 20 D HN 0.628 nan 8.370 nan 0.000 0.469 21 G N -0.198 108.597 108.800 -0.008 0.000 2.543 21 G HA2 0.528 4.486 3.960 -0.003 0.000 0.267 21 G HA3 0.528 4.486 3.960 -0.003 0.000 0.267 21 G C -0.508 174.395 174.900 0.006 0.000 1.406 21 G CA -0.458 44.642 45.100 -0.001 0.000 1.048 21 G HN 0.411 nan 8.290 nan 0.000 0.548 22 A N -0.920 121.904 122.820 0.007 0.000 2.366 22 A HA 0.611 4.929 4.320 -0.003 0.000 0.272 22 A C -0.821 176.771 177.584 0.014 0.000 1.135 22 A CA -0.112 51.932 52.037 0.013 0.000 0.804 22 A CB 0.293 19.286 19.000 -0.011 0.000 1.064 22 A HN 0.358 nan 8.150 nan 0.000 0.499 23 I N 2.269 122.869 120.570 0.049 0.000 2.466 23 I HA 0.304 4.472 4.170 -0.003 0.000 0.289 23 I C -0.600 175.583 176.117 0.110 0.000 1.026 23 I CA -0.268 61.055 61.300 0.039 0.000 1.078 23 I CB 1.856 39.836 38.000 -0.034 0.000 1.249 23 I HN 0.572 nan 8.210 nan 0.000 0.429 24 L N 8.381 129.644 121.223 0.068 0.000 2.257 24 L HA 0.638 4.977 4.340 -0.003 0.000 0.290 24 L C -0.829 176.099 176.870 0.096 0.000 1.044 24 L CA -0.137 54.768 54.840 0.107 0.000 0.810 24 L CB 1.035 43.130 42.059 0.060 0.000 1.193 24 L HN 0.347 nan 8.230 nan 0.000 0.425 25 V N 4.207 124.225 119.914 0.173 0.000 2.417 25 V HA 0.382 4.500 4.120 -0.003 0.000 0.291 25 V C -0.718 175.429 176.094 0.088 0.000 1.024 25 V CA -0.711 61.647 62.300 0.097 0.000 0.861 25 V CB 1.671 33.596 31.823 0.170 0.000 0.985 25 V HN 0.750 nan 8.190 nan 0.000 0.436 26 D N 3.661 124.048 120.400 -0.022 0.000 2.329 26 D HA 0.411 5.049 4.640 -0.003 0.000 0.232 26 D C -1.003 175.322 176.300 0.042 0.000 1.088 26 D CA -0.211 53.812 54.000 0.038 0.000 0.835 26 D CB 0.790 41.566 40.800 -0.039 0.000 1.078 26 D HN 0.261 nan 8.370 nan 0.000 0.495 27 F N 5.330 125.386 119.950 0.178 0.000 2.391 27 F HA 0.462 4.988 4.527 -0.002 0.000 0.359 27 F C 0.016 175.933 175.800 0.196 0.000 1.122 27 F CA -0.525 57.584 58.000 0.182 0.000 1.120 27 F CB 0.695 39.749 39.000 0.090 0.000 1.142 27 F HN 0.338 nan 8.300 nan 0.000 0.483 28 W N 2.608 123.933 121.300 0.042 0.000 3.018 28 W HA 0.885 5.544 4.660 -0.002 0.000 0.352 28 W C -2.113 174.315 176.519 -0.152 0.000 1.230 28 W CA -1.880 55.411 57.345 -0.090 0.000 1.162 28 W CB 1.305 30.706 29.460 -0.098 0.000 1.483 28 W HN 0.666 nan 8.180 nan 0.000 0.584 29 A N 0.800 123.309 122.820 -0.519 0.000 2.589 29 A HA 0.438 4.757 4.320 -0.003 0.000 0.296 29 A C 0.342 177.537 177.584 -0.648 0.000 1.062 29 A CA -0.120 51.382 52.037 -0.891 0.000 0.686 29 A CB 1.905 20.349 19.000 -0.928 0.000 1.282 29 A HN 0.674 nan 8.150 nan 0.000 0.404 30 E N 1.078 120.981 120.200 -0.495 0.000 2.130 30 E HA -0.174 4.174 4.350 -0.003 0.000 0.196 30 E C 1.509 178.110 176.600 0.001 0.000 0.998 30 E CA 2.704 59.068 56.400 -0.059 0.000 0.806 30 E CB -0.070 29.637 29.700 0.013 0.000 0.738 30 E HN 0.782 nan 8.360 nan 0.000 0.459 31 W N -0.725 120.588 121.300 0.021 0.000 3.077 31 W HA 0.175 4.834 4.660 -0.002 0.000 0.245 31 W C -0.019 176.529 176.519 0.048 0.000 1.316 31 W CA -0.208 57.154 57.345 0.029 0.000 1.537 31 W CB -1.246 28.215 29.460 0.002 0.000 1.131 31 W HN 0.096 nan 8.180 nan 0.000 0.695 32 C N 3.344 122.410 119.300 -0.389 0.000 2.223 32 C HA 0.612 5.070 4.460 -0.003 0.000 0.324 32 C C 2.065 176.997 174.990 -0.096 0.000 1.196 32 C CA 0.317 59.083 59.018 -0.420 0.000 1.628 32 C CB -0.109 27.111 27.740 -0.867 0.000 2.229 32 C HN 0.462 nan 8.230 nan 0.000 0.486 33 G N 6.489 115.301 108.800 0.020 0.000 2.545 33 G HA2 -0.116 3.843 3.960 -0.003 0.000 0.217 33 G HA3 -0.116 3.843 3.960 -0.003 0.000 0.217 33 G C -0.381 174.525 174.900 0.010 0.000 1.218 33 G CA 1.247 46.368 45.100 0.035 0.000 0.787 33 G HN 0.661 nan 8.290 nan 0.000 0.571 34 P HA -0.064 nan 4.420 nan 0.000 0.220 34 P C 1.704 178.994 177.300 -0.017 0.000 1.144 34 P CA 0.927 64.024 63.100 -0.005 0.000 0.800 34 P CB -0.289 31.411 31.700 -0.001 0.000 0.772 35 C N -0.488 118.797 119.300 -0.024 0.000 2.457 35 C HA -0.015 4.444 4.460 -0.003 0.000 0.278 35 C C 2.633 177.614 174.990 -0.015 0.000 1.309 35 C CA 0.736 59.755 59.018 0.001 0.000 1.735 35 C CB -1.384 26.384 27.740 0.048 0.000 1.992 35 C HN 0.231 nan 8.230 nan 0.000 0.493 36 K N 0.133 120.532 120.400 -0.002 0.000 2.057 36 K HA -0.120 4.198 4.320 -0.003 0.000 0.207 36 K C 1.982 178.560 176.600 -0.038 0.000 1.049 36 K CA 1.323 57.599 56.287 -0.018 0.000 0.931 36 K CB -0.242 32.267 32.500 0.015 0.000 0.714 36 K HN 0.225 nan 8.250 nan 0.000 0.440 37 M N 0.575 120.161 119.600 -0.025 0.000 2.149 37 M HA -0.095 4.384 4.480 -0.003 0.000 0.261 37 M C 1.637 177.915 176.300 -0.037 0.000 1.064 37 M CA 1.482 56.768 55.300 -0.023 0.000 1.102 37 M CB -0.151 32.441 32.600 -0.013 0.000 1.369 37 M HN 0.249 nan 8.290 nan 0.000 0.408 38 I N -3.431 117.109 120.570 -0.049 0.000 3.793 38 I HA 0.270 4.439 4.170 -0.003 0.000 0.315 38 I C 1.904 177.971 176.117 -0.083 0.000 1.275 38 I CA 0.526 61.792 61.300 -0.056 0.000 1.214 38 I CB -0.831 37.137 38.000 -0.053 0.000 1.018 38 I HN 0.058 nan 8.210 nan 0.000 0.439 39 A N 3.017 125.771 122.820 -0.110 0.000 1.858 39 A HA 0.020 4.339 4.320 -0.003 0.000 0.216 39 A C 0.456 177.976 177.584 -0.107 0.000 1.190 39 A CA 1.608 53.553 52.037 -0.153 0.000 0.617 39 A CB -2.027 16.851 19.000 -0.203 0.000 0.827 39 A HN 0.402 nan 8.150 nan 0.000 0.443 40 P HA -0.158 nan 4.420 nan 0.000 0.215 40 P C 1.394 178.672 177.300 -0.037 0.000 1.153 40 P CA 1.207 64.276 63.100 -0.051 0.000 0.853 40 P CB -0.252 31.426 31.700 -0.037 0.000 0.788 41 I N -0.946 119.604 120.570 -0.033 0.000 2.361 41 I HA -0.202 3.966 4.170 -0.003 0.000 0.251 41 I C 2.651 178.760 176.117 -0.013 0.000 1.133 41 I CA 1.143 62.434 61.300 -0.015 0.000 1.413 41 I CB -0.681 37.312 38.000 -0.012 0.000 1.073 41 I HN -0.156 nan 8.210 nan 0.000 0.424 42 L N 0.026 121.225 121.223 -0.039 0.000 2.141 42 L HA -0.192 4.146 4.340 -0.003 0.000 0.209 42 L C 2.078 178.930 176.870 -0.030 0.000 1.094 42 L CA 1.089 55.904 54.840 -0.042 0.000 0.763 42 L CB -0.562 41.446 42.059 -0.085 0.000 0.908 42 L HN 0.263 nan 8.230 nan 0.000 0.437 43 D N 0.135 120.511 120.400 -0.040 0.000 2.117 43 D HA -0.174 4.464 4.640 -0.003 0.000 0.197 43 D C 2.078 178.377 176.300 -0.002 0.000 0.987 43 D CA 1.159 55.141 54.000 -0.030 0.000 0.829 43 D CB 0.042 40.817 40.800 -0.041 0.000 0.961 43 D HN 0.397 nan 8.370 nan 0.000 0.460 44 E N 0.081 120.286 120.200 0.008 0.000 2.106 44 E HA -0.110 4.239 4.350 -0.003 0.000 0.192 44 E C 2.063 178.704 176.600 0.068 0.000 0.984 44 E CA 0.322 56.738 56.400 0.027 0.000 0.806 44 E CB 0.187 29.902 29.700 0.025 0.000 0.750 44 E HN 0.214 nan 8.360 nan 0.000 0.458 45 I N 1.230 121.854 120.570 0.089 0.000 2.315 45 I HA -0.179 3.989 4.170 -0.003 0.000 0.248 45 I C 2.458 178.687 176.117 0.186 0.000 1.117 45 I CA 0.950 62.358 61.300 0.180 0.000 1.404 45 I CB -1.329 36.723 38.000 0.087 0.000 1.071 45 I HN 0.009 nan 8.210 nan 0.000 0.419 46 A N 0.579 123.449 122.820 0.083 0.000 1.877 46 A HA -0.295 4.023 4.320 -0.003 0.000 0.216 46 A C 2.157 179.782 177.584 0.068 0.000 1.186 46 A CA 2.299 54.373 52.037 0.062 0.000 0.620 46 A CB -0.914 18.095 19.000 0.016 0.000 0.822 46 A HN 0.455 nan 8.150 nan 0.000 0.443 47 D N -0.965 119.464 120.400 0.047 0.000 2.097 47 D HA -0.194 4.445 4.640 -0.003 0.000 0.197 47 D C 1.945 178.261 176.300 0.028 0.000 0.984 47 D CA 1.577 55.594 54.000 0.028 0.000 0.826 47 D CB -0.163 40.643 40.800 0.010 0.000 0.973 47 D HN 0.591 nan 8.370 nan 0.000 0.460 48 E N -1.399 118.827 120.200 0.044 0.000 2.085 48 E HA -0.211 4.137 4.350 -0.003 0.000 0.194 48 E C 0.919 177.442 176.600 -0.129 0.000 0.994 48 E CA 1.069 57.445 56.400 -0.040 0.000 0.801 48 E CB -0.092 29.605 29.700 -0.006 0.000 0.743 48 E HN 0.516 nan 8.360 nan 0.000 0.453 49 Y N 0.534 120.830 120.300 -0.007 0.000 2.524 49 Y HA 0.190 4.739 4.550 -0.002 0.000 0.266 49 Y C 0.510 176.404 175.900 -0.010 0.000 1.180 49 Y CA -0.465 57.630 58.100 -0.008 0.000 1.244 49 Y CB 0.327 38.784 38.460 -0.006 0.000 1.125 49 Y HN 0.004 nan 8.280 nan 0.000 0.524 50 Q N 0.233 120.091 119.800 0.096 0.000 2.326 50 Q HA 0.066 4.405 4.340 -0.003 0.000 0.314 50 Q C 1.426 177.449 176.000 0.039 0.000 1.091 50 Q CA 1.661 57.496 55.803 0.053 0.000 0.974 50 Q CB 0.381 29.134 28.738 0.024 0.000 1.220 50 Q HN 0.738 nan 8.270 nan 0.000 0.398 51 G N 3.169 111.987 108.800 0.031 0.000 2.779 51 G HA2 -0.324 3.634 3.960 -0.003 0.000 0.230 51 G HA3 -0.324 3.634 3.960 -0.003 0.000 0.230 51 G C 0.808 175.728 174.900 0.032 0.000 1.243 51 G CA 0.498 45.611 45.100 0.022 0.000 0.769 51 G HN 0.636 nan 8.290 nan 0.000 0.516 52 K N -0.229 120.205 120.400 0.057 0.000 2.426 52 K HA 0.468 4.786 4.320 -0.003 0.000 0.193 52 K C 0.354 177.002 176.600 0.079 0.000 1.028 52 K CA 0.632 56.964 56.287 0.074 0.000 1.047 52 K CB 0.593 33.158 32.500 0.109 0.000 0.821 52 K HN 0.555 nan 8.250 nan 0.000 0.513 53 L N -0.722 120.547 121.223 0.077 0.000 2.653 53 L HA 0.269 4.607 4.340 -0.003 0.000 0.257 53 L C -1.610 175.278 176.870 0.029 0.000 0.969 53 L CA -0.171 54.695 54.840 0.043 0.000 0.869 53 L CB 2.329 44.406 42.059 0.029 0.000 1.439 53 L HN -0.172 nan 8.230 nan 0.000 0.414 54 T N 2.308 116.864 114.554 0.004 0.000 2.863 54 T HA 0.771 5.120 4.350 -0.003 0.000 0.285 54 T C -1.124 173.568 174.700 -0.013 0.000 1.009 54 T CA -0.523 61.573 62.100 -0.006 0.000 0.989 54 T CB 1.858 70.713 68.868 -0.022 0.000 1.004 54 T HN 0.381 nan 8.240 nan 0.000 0.455 55 V N 2.006 121.910 119.914 -0.017 0.000 2.448 55 V HA 0.864 4.983 4.120 -0.003 0.000 0.295 55 V C -0.043 176.029 176.094 -0.036 0.000 1.025 55 V CA -0.719 61.567 62.300 -0.023 0.000 0.859 55 V CB 1.242 33.051 31.823 -0.023 0.000 0.988 55 V HN 1.148 nan 8.190 nan 0.000 0.431 56 A N 4.995 127.789 122.820 -0.044 0.000 2.479 56 A HA 1.012 5.330 4.320 -0.003 0.000 0.296 56 A C -0.796 176.750 177.584 -0.064 0.000 1.121 56 A CA -0.878 51.125 52.037 -0.056 0.000 0.743 56 A CB 2.047 20.995 19.000 -0.086 0.000 1.323 56 A HN 0.901 nan 8.150 nan 0.000 0.415 57 K N 0.843 121.217 120.400 -0.043 0.000 2.464 57 K HA 0.738 5.056 4.320 -0.003 0.000 0.253 57 K C -1.725 174.916 176.600 0.069 0.000 0.933 57 K CA -0.702 55.577 56.287 -0.013 0.000 0.801 57 K CB 2.145 34.578 32.500 -0.112 0.000 1.271 57 K HN 0.451 nan 8.250 nan 0.000 0.430 58 L N 3.090 124.316 121.223 0.004 0.000 2.349 58 L HA 0.387 4.726 4.340 -0.003 0.000 0.278 58 L C -1.199 175.662 176.870 -0.016 0.000 0.996 58 L CA -0.394 54.397 54.840 -0.081 0.000 0.825 58 L CB 1.606 43.430 42.059 -0.391 0.000 1.243 58 L HN 0.934 nan 8.230 nan 0.000 0.412 59 N N 5.275 123.901 118.700 -0.123 0.000 2.408 59 N HA 0.113 4.852 4.740 -0.003 0.000 0.257 59 N C 1.120 176.464 175.510 -0.277 0.000 1.064 59 N CA -0.330 52.369 53.050 -0.585 0.000 0.952 59 N CB 1.073 39.136 38.487 -0.708 0.000 1.093 59 N HN 0.776 nan 8.380 nan 0.000 0.490 60 I N 0.493 120.941 120.570 -0.203 0.000 2.676 60 I HA -0.016 4.152 4.170 -0.003 0.000 0.259 60 I C 0.702 176.816 176.117 -0.005 0.000 1.194 60 I CA 0.788 62.083 61.300 -0.008 0.000 1.473 60 I CB 0.078 38.132 38.000 0.091 0.000 1.096 60 I HN 0.198 nan 8.210 nan 0.000 0.443 61 D N 1.559 121.934 120.400 -0.042 0.000 2.103 61 D HA -0.143 4.496 4.640 -0.003 0.000 0.199 61 D C 2.209 178.497 176.300 -0.020 0.000 0.978 61 D CA 1.432 55.436 54.000 0.006 0.000 0.829 61 D CB -0.259 40.567 40.800 0.042 0.000 0.981 61 D HN 0.579 nan 8.370 nan 0.000 0.464 62 Q N -0.142 119.624 119.800 -0.057 0.000 2.432 62 Q HA 0.071 4.410 4.340 -0.003 0.000 0.205 62 Q C 0.021 176.012 176.000 -0.015 0.000 0.945 62 Q CA 0.483 56.270 55.803 -0.027 0.000 0.924 62 Q CB 0.423 29.149 28.738 -0.021 0.000 1.016 62 Q HN 0.128 nan 8.270 nan 0.000 0.503 63 N N 0.701 119.386 118.700 -0.025 0.000 2.750 63 N HA 0.133 4.872 4.740 -0.003 0.000 0.253 63 N C -2.353 173.159 175.510 0.003 0.000 1.408 63 N CA -0.845 52.198 53.050 -0.012 0.000 0.780 63 N CB 1.629 40.101 38.487 -0.025 0.000 1.191 63 N HN 0.045 nan 8.380 nan 0.000 0.511 64 P HA 0.080 nan 4.420 nan 0.000 0.240 64 P C 1.232 178.535 177.300 0.006 0.000 1.190 64 P CA 0.471 63.578 63.100 0.013 0.000 0.781 64 P CB 0.467 32.172 31.700 0.008 0.000 0.931 65 G N -0.284 108.514 108.800 -0.003 0.000 2.623 65 G HA2 -0.080 3.878 3.960 -0.003 0.000 0.214 65 G HA3 -0.080 3.878 3.960 -0.003 0.000 0.214 65 G C 1.205 176.087 174.900 -0.030 0.000 1.138 65 G CA 0.746 45.837 45.100 -0.015 0.000 0.794 65 G HN 0.189 nan 8.290 nan 0.000 0.535 66 T N 1.211 115.749 114.554 -0.027 0.000 2.901 66 T HA 0.243 4.591 4.350 -0.003 0.000 0.252 66 T C 2.859 177.573 174.700 0.024 0.000 1.035 66 T CA 0.886 62.949 62.100 -0.061 0.000 1.142 66 T CB -0.234 68.521 68.868 -0.189 0.000 0.869 66 T HN 0.278 nan 8.240 nan 0.000 0.442 67 A N 2.675 125.531 122.820 0.060 0.000 1.869 67 A HA -0.086 4.232 4.320 -0.003 0.000 0.218 67 A C 0.126 177.673 177.584 -0.063 0.000 1.203 67 A CA 1.677 53.681 52.037 -0.055 0.000 0.638 67 A CB -1.857 17.124 19.000 -0.032 0.000 0.831 67 A HN 0.338 nan 8.150 nan 0.000 0.450 68 P HA -0.224 nan 4.420 nan 0.000 0.220 68 P C 0.987 178.222 177.300 -0.108 0.000 1.155 68 P CA 2.010 65.071 63.100 -0.065 0.000 0.880 68 P CB -0.170 31.499 31.700 -0.052 0.000 0.790 69 K N -2.341 117.957 120.400 -0.170 0.000 2.280 69 K HA -0.136 4.183 4.320 -0.003 0.000 0.202 69 K C 1.001 177.285 176.600 -0.527 0.000 1.047 69 K CA 1.155 57.227 56.287 -0.358 0.000 0.942 69 K CB -0.375 31.836 32.500 -0.482 0.000 0.739 69 K HN 0.338 nan 8.250 nan 0.000 0.457 70 Y N -0.680 119.569 120.300 -0.084 0.000 2.584 70 Y HA 0.247 4.795 4.550 -0.003 0.000 0.254 70 Y C 1.148 176.981 175.900 -0.112 0.000 1.177 70 Y CA -0.201 57.846 58.100 -0.089 0.000 1.216 70 Y CB 0.874 39.270 38.460 -0.108 0.000 1.172 70 Y HN 0.107 nan 8.280 nan 0.000 0.529 71 G N 1.260 110.048 108.800 -0.020 0.000 2.179 71 G HA2 -0.328 3.630 3.960 -0.003 0.000 0.257 71 G HA3 -0.328 3.630 3.960 -0.003 0.000 0.257 71 G C 0.130 175.005 174.900 -0.042 0.000 1.010 71 G CA 0.042 45.124 45.100 -0.030 0.000 0.736 71 G HN 0.401 nan 8.290 nan 0.000 0.513 72 I N 0.008 120.532 120.570 -0.077 0.000 2.517 72 I HA 0.172 4.341 4.170 -0.003 0.000 0.285 72 I C 1.407 177.487 176.117 -0.062 0.000 1.106 72 I CA 0.326 61.557 61.300 -0.115 0.000 1.402 72 I CB 0.770 38.609 38.000 -0.269 0.000 1.399 72 I HN 0.140 nan 8.210 nan 0.000 0.535 73 R N 4.984 125.462 120.500 -0.036 0.000 2.776 73 R HA 0.424 4.763 4.340 -0.003 0.000 0.391 73 R C -0.409 175.900 176.300 0.015 0.000 1.116 73 R CA -0.257 55.839 56.100 -0.007 0.000 1.056 73 R CB 0.562 30.857 30.300 -0.009 0.000 1.369 73 R HN 0.926 nan 8.270 nan 0.000 0.590 74 G N 1.099 109.916 108.800 0.029 0.000 2.312 74 G HA2 0.115 4.074 3.960 -0.003 0.000 0.347 74 G HA3 0.115 4.074 3.960 -0.003 0.000 0.347 74 G C -1.090 173.836 174.900 0.044 0.000 1.564 74 G CA -0.770 44.365 45.100 0.059 0.000 0.981 74 G HN 0.213 nan 8.290 nan 0.000 0.678 75 I N -1.354 119.249 120.570 0.055 0.000 3.108 75 I HA 0.877 5.045 4.170 -0.003 0.000 0.312 75 I C -2.246 173.871 176.117 0.001 0.000 1.095 75 I CA -2.869 58.446 61.300 0.025 0.000 1.000 75 I CB 2.392 40.389 38.000 -0.005 0.000 1.229 75 I HN 0.425 nan 8.210 nan 0.000 0.454 76 P HA 0.235 nan 4.420 nan 0.000 0.274 76 P C -0.792 176.536 177.300 0.047 0.000 1.231 76 P CA 0.073 63.201 63.100 0.046 0.000 0.790 76 P CB 0.938 32.659 31.700 0.035 0.000 0.951 77 T N 2.355 116.977 114.554 0.114 0.000 2.848 77 T HA 0.472 4.821 4.350 -0.003 0.000 0.285 77 T C -0.193 174.605 174.700 0.163 0.000 0.995 77 T CA -0.502 61.647 62.100 0.082 0.000 0.970 77 T CB 0.753 69.635 68.868 0.023 0.000 0.976 77 T HN 0.198 nan 8.240 nan 0.000 0.441 78 L N 4.091 125.335 121.223 0.035 0.000 2.296 78 L HA 0.599 4.937 4.340 -0.003 0.000 0.286 78 L C -0.627 176.292 176.870 0.082 0.000 1.023 78 L CA -0.905 53.967 54.840 0.054 0.000 0.812 78 L CB 1.104 43.096 42.059 -0.112 0.000 1.223 78 L HN 0.356 nan 8.230 nan 0.000 0.421 79 L N 4.495 125.846 121.223 0.213 0.000 2.346 79 L HA 0.512 4.851 4.340 -0.003 0.000 0.276 79 L C -0.740 176.239 176.870 0.182 0.000 1.006 79 L CA -0.798 54.118 54.840 0.127 0.000 0.817 79 L CB 2.490 44.569 42.059 0.034 0.000 1.272 79 L HN 0.403 nan 8.230 nan 0.000 0.421 80 L N 2.905 124.185 121.223 0.096 0.000 2.280 80 L HA 0.536 4.874 4.340 -0.003 0.000 0.287 80 L C -0.957 175.868 176.870 -0.075 0.000 1.023 80 L CA 0.214 55.102 54.840 0.079 0.000 0.819 80 L CB 0.820 42.880 42.059 0.002 0.000 1.212 80 L HN 0.222 nan 8.230 nan 0.000 0.420 81 F N 3.927 123.881 119.950 0.007 0.000 2.425 81 F HA 0.575 5.101 4.527 -0.003 0.000 0.331 81 F C 0.251 176.038 175.800 -0.021 0.000 1.085 81 F CA -0.532 57.465 58.000 -0.004 0.000 1.028 81 F CB 1.454 40.440 39.000 -0.024 0.000 1.177 81 F HN 0.275 nan 8.300 nan 0.000 0.487 82 K N 1.602 122.102 120.400 0.165 0.000 2.507 82 K HA 0.290 4.609 4.320 -0.003 0.000 0.252 82 K C -1.018 175.642 176.600 0.100 0.000 0.943 82 K CA -1.051 55.291 56.287 0.092 0.000 0.808 82 K CB 1.534 34.056 32.500 0.037 0.000 1.142 82 K HN 0.645 nan 8.250 nan 0.000 0.426 83 N N 1.719 120.461 118.700 0.071 0.000 2.686 83 N HA -0.237 4.502 4.740 -0.003 0.000 0.261 83 N C 0.484 176.052 175.510 0.096 0.000 1.001 83 N CA 0.805 53.889 53.050 0.058 0.000 0.764 83 N CB -0.991 37.522 38.487 0.042 0.000 0.898 83 N HN 1.085 nan 8.380 nan 0.000 0.544 84 G N -1.188 107.689 108.800 0.129 0.000 2.258 84 G HA2 -0.338 3.621 3.960 -0.003 0.000 0.274 84 G HA3 -0.338 3.621 3.960 -0.003 0.000 0.274 84 G C -0.368 174.725 174.900 0.322 0.000 1.021 84 G CA 0.710 45.928 45.100 0.196 0.000 0.798 84 G HN 0.547 nan 8.290 nan 0.000 0.507 85 E N -0.874 119.516 120.200 0.316 0.000 2.293 85 E HA 0.464 4.813 4.350 -0.003 0.000 0.270 85 E C -0.023 176.605 176.600 0.047 0.000 0.879 85 E CA -0.903 55.628 56.400 0.217 0.000 0.756 85 E CB 2.298 32.066 29.700 0.114 0.000 1.208 85 E HN 0.094 nan 8.360 nan 0.000 0.428 86 V N 2.169 121.983 119.914 -0.166 0.000 2.479 86 V HA 0.111 4.229 4.120 -0.003 0.000 0.281 86 V C 1.102 177.096 176.094 -0.167 0.000 1.031 86 V CA 0.615 62.666 62.300 -0.415 0.000 1.038 86 V CB 0.738 32.299 31.823 -0.438 0.000 0.981 86 V HN 0.882 nan 8.190 nan 0.000 0.478 87 A N 4.159 126.891 122.820 -0.147 0.000 2.063 87 A HA 0.763 5.081 4.320 -0.003 0.000 0.211 87 A C 0.936 178.485 177.584 -0.058 0.000 1.177 87 A CA 0.818 52.808 52.037 -0.078 0.000 0.759 87 A CB 0.226 19.184 19.000 -0.071 0.000 0.857 87 A HN 1.280 nan 8.150 nan 0.000 0.468 88 A N -1.466 121.329 122.820 -0.043 0.000 2.597 88 A HA 0.624 4.943 4.320 -0.003 0.000 0.292 88 A C -0.472 177.236 177.584 0.206 0.000 1.057 88 A CA 0.197 52.289 52.037 0.092 0.000 0.674 88 A CB 0.318 19.364 19.000 0.076 0.000 1.278 88 A HN 0.994 nan 8.150 nan 0.000 0.416 89 T N -0.649 114.035 114.554 0.216 0.000 2.883 89 T HA 0.838 5.187 4.350 -0.003 0.000 0.301 89 T C -1.259 173.345 174.700 -0.161 0.000 1.158 89 T CA -0.791 61.336 62.100 0.045 0.000 1.007 89 T CB 2.132 70.983 68.868 -0.027 0.000 1.186 89 T HN 0.729 nan 8.240 nan 0.000 0.499 90 K N 1.907 122.088 120.400 -0.365 0.000 2.553 90 K HA 0.550 4.868 4.320 -0.003 0.000 0.250 90 K C -1.763 174.689 176.600 -0.246 0.000 0.953 90 K CA -0.582 55.444 56.287 -0.435 0.000 0.800 90 K CB 2.363 34.309 32.500 -0.923 0.000 1.243 90 K HN 0.678 nan 8.250 nan 0.000 0.435 91 V N 2.367 122.190 119.914 -0.151 0.000 2.417 91 V HA 0.784 4.903 4.120 -0.003 0.000 0.291 91 V C 0.513 176.566 176.094 -0.068 0.000 1.024 91 V CA 0.058 62.306 62.300 -0.087 0.000 0.861 91 V CB 0.876 32.665 31.823 -0.057 0.000 0.985 91 V HN 1.014 nan 8.190 nan 0.000 0.436 92 G N 3.606 112.377 108.800 -0.048 0.000 2.603 92 G HA2 0.348 4.306 3.960 -0.003 0.000 0.686 92 G HA3 0.348 4.306 3.960 -0.003 0.000 0.686 92 G C -0.098 174.778 174.900 -0.039 0.000 1.286 92 G CA -0.324 44.757 45.100 -0.032 0.000 0.871 92 G HN 1.628 nan 8.290 nan 0.000 0.568 93 A N -0.545 122.260 122.820 -0.025 0.000 2.561 93 A HA 0.612 4.930 4.320 -0.003 0.000 0.234 93 A C 0.471 178.035 177.584 -0.034 0.000 1.055 93 A CA 1.557 53.578 52.037 -0.026 0.000 0.756 93 A CB -0.217 18.775 19.000 -0.013 0.000 0.986 93 A HN 2.326 nan 8.150 nan 0.000 0.505 94 L N 0.256 121.458 121.223 -0.036 0.000 2.409 94 L HA 0.844 5.183 4.340 -0.003 0.000 0.255 94 L C 0.247 177.107 176.870 -0.018 0.000 1.027 94 L CA -0.523 54.298 54.840 -0.031 0.000 0.834 94 L CB 0.813 42.842 42.059 -0.049 0.000 1.426 94 L HN 0.749 nan 8.230 nan 0.000 0.411 95 S N -0.368 115.328 115.700 -0.007 0.000 2.671 95 S HA 0.454 4.923 4.470 -0.003 0.000 0.272 95 S C 0.969 175.575 174.600 0.010 0.000 1.174 95 S CA 0.308 58.509 58.200 0.002 0.000 1.004 95 S CB 1.015 64.220 63.200 0.007 0.000 1.077 95 S HN 0.896 nan 8.310 nan 0.000 0.553 96 K N 0.589 121.000 120.400 0.018 0.000 2.002 96 K HA 0.015 4.334 4.320 -0.003 0.000 0.209 96 K C 2.171 178.800 176.600 0.049 0.000 1.048 96 K CA 1.948 58.255 56.287 0.033 0.000 0.930 96 K CB -1.413 31.106 32.500 0.032 0.000 0.714 96 K HN 0.750 nan 8.250 nan 0.000 0.438 97 G N 0.354 109.179 108.800 0.042 0.000 2.469 97 G HA2 -0.307 3.652 3.960 -0.003 0.000 0.219 97 G HA3 -0.307 3.652 3.960 -0.003 0.000 0.219 97 G C 1.352 176.286 174.900 0.056 0.000 1.150 97 G CA 1.086 46.216 45.100 0.049 0.000 0.763 97 G HN 0.521 nan 8.290 nan 0.000 0.561 98 Q N -0.653 119.173 119.800 0.043 0.000 2.119 98 Q HA 0.013 4.352 4.340 -0.003 0.000 0.201 98 Q C 2.485 178.529 176.000 0.073 0.000 0.972 98 Q CA 0.845 56.676 55.803 0.046 0.000 0.847 98 Q CB -0.259 28.489 28.738 0.016 0.000 0.903 98 Q HN 0.420 nan 8.270 nan 0.000 0.433 99 L N 1.416 122.676 121.223 0.061 0.000 2.027 99 L HA -0.146 4.192 4.340 -0.003 0.000 0.206 99 L C 1.927 178.871 176.870 0.123 0.000 1.074 99 L CA 1.861 56.755 54.840 0.089 0.000 0.745 99 L CB -0.289 41.797 42.059 0.045 0.000 0.898 99 L HN -0.021 nan 8.230 nan 0.000 0.433 100 K N -1.317 119.146 120.400 0.105 0.000 2.097 100 K HA -0.204 4.114 4.320 -0.003 0.000 0.206 100 K C 2.338 179.006 176.600 0.114 0.000 1.049 100 K CA 1.455 57.822 56.287 0.133 0.000 0.933 100 K CB -0.633 31.965 32.500 0.164 0.000 0.717 100 K HN 0.604 nan 8.250 nan 0.000 0.442 101 C N 0.728 120.091 119.300 0.106 0.000 2.436 101 C HA -0.155 4.303 4.460 -0.003 0.000 0.277 101 C C 2.398 177.450 174.990 0.104 0.000 1.241 101 C CA 0.630 59.704 59.018 0.093 0.000 1.721 101 C CB -1.157 26.634 27.740 0.085 0.000 2.043 101 C HN 0.532 nan 8.230 nan 0.000 0.472 102 F N 1.572 121.511 119.950 -0.018 0.000 2.115 102 F HA -0.138 4.388 4.527 -0.002 0.000 0.300 102 F C 1.912 177.680 175.800 -0.054 0.000 1.092 102 F CA 2.176 60.155 58.000 -0.035 0.000 1.245 102 F CB -0.494 38.480 39.000 -0.043 0.000 0.995 102 F HN 0.256 nan 8.300 nan 0.000 0.481 103 L N -0.677 120.437 121.223 -0.183 0.000 2.102 103 L HA -0.113 4.225 4.340 -0.003 0.000 0.202 103 L C 2.181 178.938 176.870 -0.189 0.000 1.076 103 L CA 1.091 55.728 54.840 -0.337 0.000 0.761 103 L CB -0.815 40.981 42.059 -0.438 0.000 0.921 103 L HN -0.057 nan 8.230 nan 0.000 0.444 104 D N -0.560 119.817 120.400 -0.038 0.000 2.144 104 D HA -0.198 4.440 4.640 -0.003 0.000 0.199 104 D C 2.210 178.495 176.300 -0.024 0.000 0.984 104 D CA 1.099 55.116 54.000 0.029 0.000 0.834 104 D CB -0.419 40.427 40.800 0.077 0.000 0.955 104 D HN 0.302 nan 8.370 nan 0.000 0.465 105 C N 0.801 120.068 119.300 -0.055 0.000 2.440 105 C HA -0.017 4.441 4.460 -0.003 0.000 0.278 105 C C 1.960 176.883 174.990 -0.111 0.000 1.295 105 C CA 0.469 59.450 59.018 -0.063 0.000 1.738 105 C CB -0.863 26.852 27.740 -0.041 0.000 1.987 105 C HN 0.301 nan 8.230 nan 0.000 0.492 106 N N 0.163 118.739 118.700 -0.207 0.000 2.280 106 N HA 0.232 4.970 4.740 -0.003 0.000 0.192 106 N C -0.033 175.376 175.510 -0.167 0.000 1.109 106 N CA 0.412 53.322 53.050 -0.234 0.000 0.855 106 N CB 0.363 38.591 38.487 -0.432 0.000 0.974 106 N HN 0.494 nan 8.380 nan 0.000 0.482 107 L N 0.000 121.152 121.223 -0.118 0.000 2.949 107 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 107 L CA 0.000 54.806 54.840 -0.057 0.000 0.813 107 L CB 0.000 42.041 42.059 -0.029 0.000 0.961 107 L HN 0.000 nan 8.230 nan 0.000 0.502