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 2awb_1_T DATA FIRST_RESID 1 DATA SEQUENCE MIREERLLKV LRAPHVSEKA STAMEKSNTI VLKVAKDATK AEIKAAVQKL DATA SEQUENCE FEVEVEVVNT LVVKGKVKRH GQRIGRRSDW KKAYVTLKEG QNLDFVGGA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.296 176.300 -0.007 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 2 I N 3.941 124.507 120.570 -0.007 0.000 2.996 2 I HA -0.091 4.079 4.170 0.000 0.000 0.311 2 I C 0.227 176.338 176.117 -0.009 0.000 1.219 2 I CA 0.536 61.831 61.300 -0.008 0.000 1.452 2 I CB 0.367 38.361 38.000 -0.009 0.000 1.319 2 I HN 0.624 nan 8.210 nan 0.000 0.564 3 R N 6.011 126.505 120.500 -0.010 0.000 2.351 3 R HA 0.042 4.382 4.340 0.000 0.000 0.318 3 R C -0.278 176.014 176.300 -0.014 0.000 1.055 3 R CA -0.371 55.722 56.100 -0.011 0.000 0.968 3 R CB 0.001 30.295 30.300 -0.011 0.000 0.974 3 R HN 0.459 nan 8.270 nan 0.000 0.439 4 E N 2.638 122.830 120.200 -0.014 0.000 1.795 4 E HA 0.009 4.359 4.350 0.000 0.000 0.261 4 E C -0.828 175.760 176.600 -0.020 0.000 1.238 4 E CA 0.301 56.691 56.400 -0.017 0.000 1.001 4 E CB -0.073 29.617 29.700 -0.017 0.000 1.065 4 E HN 0.277 nan 8.360 nan 0.000 0.418 5 E N 1.580 121.768 120.200 -0.021 0.000 2.266 5 E HA 0.366 4.716 4.350 0.000 0.000 0.268 5 E C -0.871 175.712 176.600 -0.028 0.000 0.879 5 E CA -0.884 55.502 56.400 -0.024 0.000 0.762 5 E CB 1.086 30.774 29.700 -0.021 0.000 1.199 5 E HN 0.031 nan 8.360 nan 0.000 0.422 6 R N 4.082 124.562 120.500 -0.035 0.000 3.710 6 R HA 0.147 4.487 4.340 0.000 0.000 0.201 6 R C 0.769 177.046 176.300 -0.040 0.000 1.641 6 R CA 0.040 56.116 56.100 -0.040 0.000 1.390 6 R CB -0.645 29.625 30.300 -0.050 0.000 1.341 6 R HN 0.597 nan 8.270 nan 0.000 0.728 7 L N 1.025 122.229 121.223 -0.032 0.000 2.123 7 L HA -0.297 4.043 4.340 0.000 0.000 0.217 7 L C 1.516 178.364 176.870 -0.036 0.000 1.081 7 L CA 1.829 56.652 54.840 -0.028 0.000 0.772 7 L CB -0.932 41.114 42.059 -0.021 0.000 0.890 7 L HN 0.498 nan 8.230 nan 0.000 0.437 8 L N -0.460 120.736 121.223 -0.045 0.000 2.296 8 L HA 0.069 4.409 4.340 0.000 0.000 0.193 8 L C 1.588 178.409 176.870 -0.081 0.000 1.123 8 L CA 1.043 55.846 54.840 -0.061 0.000 0.805 8 L CB -0.359 41.664 42.059 -0.060 0.000 1.004 8 L HN -0.040 nan 8.230 nan 0.000 0.478 9 K N 0.166 120.520 120.400 -0.077 0.000 2.449 9 K HA 0.071 4.391 4.320 0.000 0.000 0.237 9 K C 0.743 177.290 176.600 -0.087 0.000 1.265 9 K CA 0.069 56.304 56.287 -0.088 0.000 1.193 9 K CB 0.148 32.602 32.500 -0.078 0.000 1.515 9 K HN 0.311 nan 8.250 nan 0.000 0.259 10 V N 3.080 122.940 119.914 -0.090 0.000 2.949 10 V HA 0.017 4.137 4.120 0.000 0.000 0.245 10 V C 0.572 176.600 176.094 -0.111 0.000 1.086 10 V CA 0.645 62.891 62.300 -0.089 0.000 1.097 10 V CB 0.101 31.880 31.823 -0.072 0.000 0.762 10 V HN 0.498 nan 8.190 nan 0.000 0.470 11 L N -0.572 120.581 121.223 -0.117 0.000 2.884 11 L HA 0.690 5.030 4.340 0.000 0.000 0.199 11 L C 0.467 177.252 176.870 -0.140 0.000 1.828 11 L CA -0.424 54.337 54.840 -0.131 0.000 2.124 11 L CB -0.515 41.478 42.059 -0.109 0.000 2.736 11 L HN 0.163 nan 8.230 nan 0.000 0.592 12 R N -1.876 118.549 120.500 -0.125 0.000 2.944 12 R HA 0.658 4.998 4.340 0.000 0.000 0.270 12 R C -1.322 174.941 176.300 -0.062 0.000 0.989 12 R CA -0.222 55.816 56.100 -0.102 0.000 0.853 12 R CB 0.373 30.606 30.300 -0.112 0.000 1.430 12 R HN 1.010 nan 8.270 nan 0.000 0.450 13 A N 1.792 124.601 122.820 -0.019 0.000 2.567 13 A HA 0.251 4.571 4.320 0.000 0.000 0.236 13 A C -2.152 175.470 177.584 0.064 0.000 1.088 13 A CA -0.310 51.742 52.037 0.025 0.000 0.776 13 A CB -0.537 18.498 19.000 0.057 0.000 1.033 13 A HN 0.429 nan 8.150 nan 0.000 0.513 14 P HA 0.071 nan 4.420 nan 0.000 0.277 14 P C 0.350 177.778 177.300 0.213 0.000 1.240 14 P CA -0.029 63.156 63.100 0.141 0.000 0.798 14 P CB 0.638 32.424 31.700 0.143 0.000 0.979 15 H N 3.185 122.322 119.070 0.112 0.000 2.340 15 H HA -0.116 4.440 4.556 0.000 0.000 0.294 15 H C 0.038 175.434 175.328 0.113 0.000 1.056 15 H CA 1.659 57.787 56.048 0.133 0.000 1.185 15 H CB -0.786 29.054 29.762 0.131 0.000 1.379 15 H HN 0.178 nan 8.280 nan 0.000 0.540 16 V N 0.054 119.995 119.914 0.045 0.000 3.222 16 V HA -0.012 4.108 4.120 0.000 0.000 0.463 16 V C -0.046 175.908 176.094 -0.234 0.000 0.682 16 V CA 0.671 62.941 62.300 -0.050 0.000 2.001 16 V CB -1.686 30.177 31.823 0.067 0.000 2.466 16 V HN 1.136 nan 8.190 nan 0.000 0.496 17 S N 2.656 118.225 115.700 -0.219 0.000 2.806 17 S HA 0.546 5.016 4.470 0.000 0.000 0.294 17 S C 0.445 174.987 174.600 -0.096 0.000 1.239 17 S CA 0.082 58.172 58.200 -0.183 0.000 1.052 17 S CB 1.683 64.693 63.200 -0.317 0.000 1.332 17 S HN 0.716 nan 8.310 nan 0.000 0.516 18 E N 0.895 121.054 120.200 -0.068 0.000 2.047 18 E HA -0.020 4.330 4.350 0.000 0.000 0.191 18 E C 1.475 178.053 176.600 -0.038 0.000 0.987 18 E CA 1.151 57.527 56.400 -0.039 0.000 0.799 18 E CB -0.278 29.408 29.700 -0.024 0.000 0.752 18 E HN 0.425 nan 8.360 nan 0.000 0.449 19 K N 0.897 121.274 120.400 -0.038 0.000 2.211 19 K HA 0.009 4.329 4.320 0.000 0.000 0.204 19 K C 0.544 177.136 176.600 -0.014 0.000 1.047 19 K CA 0.649 56.923 56.287 -0.021 0.000 0.935 19 K CB -0.843 31.666 32.500 0.014 0.000 0.728 19 K HN 0.137 nan 8.250 nan 0.000 0.452 20 A N 0.214 123.015 122.820 -0.031 0.000 2.483 20 A HA 0.237 4.557 4.320 0.000 0.000 0.238 20 A C 1.261 178.847 177.584 0.003 0.000 1.070 20 A CA 0.956 52.995 52.037 0.003 0.000 0.770 20 A CB 0.163 19.148 19.000 -0.025 0.000 1.008 20 A HN 0.367 nan 8.150 nan 0.000 0.497 21 S N 0.041 115.755 115.700 0.023 0.000 1.794 21 S HA -0.274 4.196 4.470 0.000 0.000 0.226 21 S C 1.761 176.335 174.600 -0.043 0.000 0.924 21 S CA 2.928 61.117 58.200 -0.019 0.000 1.546 21 S CB -2.025 61.159 63.200 -0.026 0.000 2.033 21 S HN 1.781 nan 8.310 nan 0.000 0.543 22 T N 0.687 115.221 114.554 -0.034 0.000 2.915 22 T HA 0.297 4.647 4.350 0.000 0.000 0.269 22 T C 1.794 176.467 174.700 -0.045 0.000 1.071 22 T CA 2.069 64.143 62.100 -0.042 0.000 1.132 22 T CB -0.598 68.247 68.868 -0.037 0.000 0.878 22 T HN 0.884 nan 8.240 nan 0.000 0.479 23 A N 0.583 123.382 122.820 -0.036 0.000 1.929 23 A HA 0.131 4.451 4.320 0.000 0.000 0.216 23 A C 2.209 179.779 177.584 -0.023 0.000 1.176 23 A CA 1.204 53.213 52.037 -0.046 0.000 0.628 23 A CB -0.580 18.395 19.000 -0.041 0.000 0.816 23 A HN 0.524 nan 8.150 nan 0.000 0.444 24 M N -0.715 118.879 119.600 -0.010 0.000 2.202 24 M HA -0.137 4.343 4.480 0.000 0.000 0.262 24 M C 1.820 178.084 176.300 -0.061 0.000 1.063 24 M CA 1.360 56.648 55.300 -0.021 0.000 1.097 24 M CB -0.127 32.421 32.600 -0.087 0.000 1.382 24 M HN 0.320 nan 8.290 nan 0.000 0.413 25 E N 0.232 120.391 120.200 -0.069 0.000 2.268 25 E HA -0.125 4.225 4.350 0.000 0.000 0.195 25 E C 1.631 178.203 176.600 -0.046 0.000 0.995 25 E CA 1.121 57.481 56.400 -0.067 0.000 0.836 25 E CB -0.020 29.643 29.700 -0.062 0.000 0.763 25 E HN 0.431 nan 8.360 nan 0.000 0.491 26 K N -0.707 119.670 120.400 -0.039 0.000 2.001 26 K HA -0.012 4.308 4.320 0.000 0.000 0.208 26 K C 1.318 177.907 176.600 -0.018 0.000 1.048 26 K CA 1.585 57.853 56.287 -0.032 0.000 0.932 26 K CB 0.057 32.532 32.500 -0.042 0.000 0.715 26 K HN 0.153 nan 8.250 nan 0.000 0.437 27 S N -0.940 114.757 115.700 -0.005 0.000 3.041 27 S HA 0.179 4.649 4.470 0.000 0.000 0.244 27 S C -0.630 173.990 174.600 0.035 0.000 0.837 27 S CA -0.435 57.771 58.200 0.011 0.000 1.206 27 S CB -0.316 62.892 63.200 0.014 0.000 1.218 27 S HN 0.359 nan 8.310 nan 0.000 0.591 28 N N 0.580 119.300 118.700 0.035 0.000 2.776 28 N HA -0.150 4.590 4.740 0.000 0.000 0.250 28 N C -0.245 175.344 175.510 0.133 0.000 1.112 28 N CA 1.350 54.454 53.050 0.089 0.000 0.733 28 N CB -2.045 36.511 38.487 0.115 0.000 1.097 28 N HN 0.693 nan 8.380 nan 0.000 0.558 29 T N -0.057 114.553 114.554 0.094 0.000 2.729 29 T HA 0.557 4.907 4.350 0.000 0.000 0.296 29 T C 0.129 174.921 174.700 0.154 0.000 0.928 29 T CA -0.628 61.542 62.100 0.117 0.000 1.045 29 T CB 0.413 69.326 68.868 0.074 0.000 0.902 29 T HN 0.332 nan 8.240 nan 0.000 0.500 30 I N 5.151 125.844 120.570 0.205 0.000 2.863 30 I HA 0.525 4.695 4.170 0.000 0.000 0.311 30 I C 0.869 177.146 176.117 0.267 0.000 1.026 30 I CA -0.814 60.627 61.300 0.235 0.000 1.077 30 I CB 1.935 40.086 38.000 0.252 0.000 1.262 30 I HN 0.552 nan 8.210 nan 0.000 0.461 31 V N 6.513 126.591 119.914 0.272 0.000 2.365 31 V HA 0.293 4.413 4.120 0.000 0.000 0.232 31 V C 0.585 176.749 176.094 0.116 0.000 1.065 31 V CA 0.569 63.015 62.300 0.244 0.000 1.054 31 V CB -0.135 31.863 31.823 0.292 0.000 0.685 31 V HN 0.792 nan 8.190 nan 0.000 0.480 32 L N 0.188 121.494 121.223 0.138 0.000 0.626 32 L HA -0.122 4.218 4.340 0.000 0.000 0.357 32 L C -0.851 176.031 176.870 0.020 0.000 1.004 32 L CA 0.891 55.783 54.840 0.086 0.000 1.223 32 L CB -0.316 41.780 42.059 0.062 0.000 0.120 32 L HN 0.846 nan 8.230 nan 0.000 0.114 33 K N 3.060 123.459 120.400 -0.002 0.000 2.293 33 K HA 0.713 5.033 4.320 0.000 0.000 0.267 33 K C -0.526 175.961 176.600 -0.188 0.000 1.010 33 K CA -0.762 55.465 56.287 -0.101 0.000 0.875 33 K CB 2.099 34.553 32.500 -0.078 0.000 1.106 33 K HN 0.251 nan 8.250 nan 0.000 0.450 34 V N 2.320 122.119 119.914 -0.192 0.000 3.170 34 V HA 0.691 4.811 4.120 0.000 0.000 0.309 34 V C -0.059 175.875 176.094 -0.267 0.000 1.071 34 V CA -0.456 61.728 62.300 -0.194 0.000 1.063 34 V CB 1.328 33.070 31.823 -0.135 0.000 1.123 34 V HN 1.049 nan 8.190 nan 0.000 0.464 35 A N 3.260 125.943 122.820 -0.229 0.000 2.332 35 A HA 0.375 4.695 4.320 0.000 0.000 0.258 35 A C 1.071 178.546 177.584 -0.183 0.000 1.087 35 A CA 0.099 51.992 52.037 -0.240 0.000 0.802 35 A CB 0.115 19.005 19.000 -0.184 0.000 1.042 35 A HN 0.986 nan 8.150 nan 0.000 0.489 36 K N 0.643 120.941 120.400 -0.170 0.000 1.986 36 K HA -0.177 4.143 4.320 0.000 0.000 0.230 36 K C -0.087 176.462 176.600 -0.085 0.000 1.048 36 K CA 1.946 58.166 56.287 -0.112 0.000 1.008 36 K CB -0.412 32.037 32.500 -0.085 0.000 0.737 36 K HN 0.725 nan 8.250 nan 0.000 0.447 37 D N 0.796 121.153 120.400 -0.072 0.000 2.669 37 D HA 0.034 4.674 4.640 0.000 0.000 0.229 37 D C 0.466 176.731 176.300 -0.059 0.000 1.092 37 D CA 0.247 54.214 54.000 -0.056 0.000 1.175 37 D CB 0.436 41.208 40.800 -0.047 0.000 1.133 37 D HN 0.349 nan 8.370 nan 0.000 0.471 38 A N 1.157 123.940 122.820 -0.062 0.000 1.909 38 A HA 0.093 4.413 4.320 0.000 0.000 0.209 38 A C 0.909 178.468 177.584 -0.042 0.000 1.247 38 A CA 0.863 52.864 52.037 -0.060 0.000 0.660 38 A CB -0.168 18.787 19.000 -0.075 0.000 0.910 38 A HN 0.487 nan 8.150 nan 0.000 0.465 39 T N -0.788 113.745 114.554 -0.035 0.000 0.690 39 T HA -0.166 4.184 4.350 0.000 0.000 0.758 39 T C 0.291 174.979 174.700 -0.020 0.000 0.990 39 T CA 1.064 63.151 62.100 -0.023 0.000 3.999 39 T CB -1.657 67.199 68.868 -0.019 0.000 2.259 39 T HN 0.699 nan 8.240 nan 0.000 0.391 40 K N 3.275 123.667 120.400 -0.013 0.000 2.077 40 K HA -0.137 4.183 4.320 0.000 0.000 0.213 40 K C 2.799 179.398 176.600 -0.002 0.000 1.051 40 K CA 1.841 58.125 56.287 -0.005 0.000 0.929 40 K CB -0.807 31.696 32.500 0.006 0.000 0.715 40 K HN 0.952 nan 8.250 nan 0.000 0.451 41 A N 1.523 124.343 122.820 -0.001 0.000 1.986 41 A HA -0.271 4.049 4.320 0.000 0.000 0.220 41 A C 2.094 179.676 177.584 -0.003 0.000 1.171 41 A CA 1.911 53.948 52.037 0.000 0.000 0.640 41 A CB -0.457 18.542 19.000 -0.001 0.000 0.811 41 A HN 0.484 nan 8.150 nan 0.000 0.451 42 E N -0.802 119.392 120.200 -0.010 0.000 2.299 42 E HA -0.063 4.287 4.350 0.000 0.000 0.193 42 E C 1.579 178.171 176.600 -0.015 0.000 0.998 42 E CA 0.435 56.826 56.400 -0.015 0.000 0.851 42 E CB 0.009 29.696 29.700 -0.023 0.000 0.795 42 E HN 0.535 nan 8.360 nan 0.000 0.492 43 I N 1.409 121.971 120.570 -0.013 0.000 2.277 43 I HA -0.193 3.977 4.170 0.000 0.000 0.243 43 I C 2.394 178.515 176.117 0.008 0.000 1.094 43 I CA 1.066 62.361 61.300 -0.009 0.000 1.393 43 I CB -1.239 36.754 38.000 -0.012 0.000 1.078 43 I HN 0.111 nan 8.210 nan 0.000 0.417 44 K N 1.593 122.000 120.400 0.012 0.000 2.032 44 K HA -0.270 4.050 4.320 0.000 0.000 0.218 44 K C 2.133 178.746 176.600 0.022 0.000 1.054 44 K CA 2.629 58.929 56.287 0.021 0.000 0.941 44 K CB -0.183 32.328 32.500 0.018 0.000 0.720 44 K HN 0.249 nan 8.250 nan 0.000 0.449 45 A N 0.566 123.395 122.820 0.015 0.000 1.930 45 A HA -0.028 4.292 4.320 0.000 0.000 0.217 45 A C 2.331 179.927 177.584 0.021 0.000 1.175 45 A CA 1.779 53.826 52.037 0.016 0.000 0.627 45 A CB -0.826 18.179 19.000 0.008 0.000 0.815 45 A HN 0.573 nan 8.150 nan 0.000 0.443 46 A N -0.621 122.207 122.820 0.013 0.000 1.892 46 A HA -0.109 4.211 4.320 0.000 0.000 0.218 46 A C 2.385 179.994 177.584 0.042 0.000 1.188 46 A CA 2.128 54.170 52.037 0.008 0.000 0.631 46 A CB -1.110 17.881 19.000 -0.014 0.000 0.822 46 A HN 0.813 nan 8.150 nan 0.000 0.447 47 V N 0.649 120.602 119.914 0.064 0.000 2.346 47 V HA -0.250 3.870 4.120 0.000 0.000 0.244 47 V C 2.736 178.905 176.094 0.125 0.000 1.037 47 V CA 2.430 64.809 62.300 0.131 0.000 1.029 47 V CB -0.675 31.215 31.823 0.111 0.000 0.663 47 V HN 0.897 nan 8.190 nan 0.000 0.454 48 Q N 0.635 120.476 119.800 0.068 0.000 1.993 48 Q HA -0.162 4.178 4.340 0.000 0.000 0.202 48 Q C 1.025 177.056 176.000 0.050 0.000 0.984 48 Q CA 1.203 57.033 55.803 0.044 0.000 0.837 48 Q CB -0.490 28.265 28.738 0.028 0.000 0.902 48 Q HN 0.509 nan 8.270 nan 0.000 0.423 49 K N 0.990 121.419 120.400 0.048 0.000 2.258 49 K HA 0.162 4.482 4.320 0.000 0.000 0.264 49 K C 0.847 177.491 176.600 0.073 0.000 1.007 49 K CA 0.465 56.779 56.287 0.045 0.000 0.941 49 K CB 1.006 33.522 32.500 0.028 0.000 0.966 49 K HN 0.441 nan 8.250 nan 0.000 0.480 50 L N -1.002 120.260 121.223 0.066 0.000 3.832 50 L HA -0.333 4.007 4.340 0.000 0.000 0.359 50 L C 0.823 177.804 176.870 0.186 0.000 2.750 50 L CA 1.957 56.850 54.840 0.088 0.000 2.342 50 L CB -1.388 40.704 42.059 0.054 0.000 2.206 50 L HN 0.676 nan 8.230 nan 0.000 0.725 51 F N 2.630 122.563 119.950 -0.027 0.000 2.732 51 F HA 0.355 4.882 4.527 0.000 0.000 0.303 51 F C 0.875 176.652 175.800 -0.040 0.000 1.110 51 F CA -0.198 57.780 58.000 -0.036 0.000 1.355 51 F CB -0.868 38.107 39.000 -0.042 0.000 1.081 51 F HN 0.491 nan 8.300 nan 0.000 0.565 52 E N -0.591 119.620 120.200 0.018 0.000 2.504 52 E HA -0.193 4.157 4.350 0.000 0.000 0.183 52 E C 0.689 177.210 176.600 -0.131 0.000 1.857 52 E CA 0.785 57.147 56.400 -0.063 0.000 0.670 52 E CB -1.123 28.528 29.700 -0.082 0.000 1.024 52 E HN 0.322 nan 8.360 nan 0.000 0.322 53 V N -1.406 118.466 119.914 -0.071 0.000 3.193 53 V HA 0.212 4.332 4.120 0.000 0.000 0.237 53 V C 0.292 176.369 176.094 -0.027 0.000 1.447 53 V CA 0.375 62.629 62.300 -0.078 0.000 1.227 53 V CB 0.521 32.303 31.823 -0.067 0.000 1.040 53 V HN 0.390 nan 8.190 nan 0.000 0.458 54 E N 0.610 120.806 120.200 -0.006 0.000 2.291 54 E HA -0.135 4.215 4.350 0.000 0.000 0.181 54 E C -0.358 176.250 176.600 0.013 0.000 1.480 54 E CA 1.017 57.420 56.400 0.005 0.000 0.674 54 E CB -1.610 28.090 29.700 0.000 0.000 1.108 54 E HN 0.723 nan 8.360 nan 0.000 0.357 55 V N 0.781 120.708 119.914 0.022 0.000 3.665 55 V HA 0.613 4.733 4.120 0.000 0.000 0.279 55 V C 0.188 176.300 176.094 0.030 0.000 1.000 55 V CA 0.339 62.658 62.300 0.032 0.000 0.935 55 V CB 1.770 33.618 31.823 0.043 0.000 1.240 55 V HN 0.544 nan 8.190 nan 0.000 0.418 56 E N 0.460 120.681 120.200 0.036 0.000 2.677 56 E HA 0.463 4.813 4.350 0.000 0.000 0.330 56 E C -1.114 175.508 176.600 0.037 0.000 0.933 56 E CA 0.158 56.577 56.400 0.031 0.000 0.797 56 E CB 1.654 31.370 29.700 0.026 0.000 1.326 56 E HN 1.882 nan 8.360 nan 0.000 0.404 57 V N 0.795 120.730 119.914 0.035 0.000 3.670 57 V HA -0.208 3.912 4.120 0.000 0.000 0.524 57 V C -0.749 175.378 176.094 0.055 0.000 0.682 57 V CA 1.020 63.344 62.300 0.040 0.000 2.081 57 V CB -1.409 30.436 31.823 0.037 0.000 2.492 57 V HN 0.569 nan 8.190 nan 0.000 0.515 58 V N 2.876 122.825 119.914 0.058 0.000 6.094 58 V HA 0.758 4.878 4.120 0.000 0.000 0.284 58 V C 0.766 176.924 176.094 0.107 0.000 1.600 58 V CA 0.270 62.618 62.300 0.080 0.000 0.675 58 V CB 1.381 33.235 31.823 0.051 0.000 1.453 58 V HN 1.162 nan 8.190 nan 0.000 0.402 59 N N -1.215 117.546 118.700 0.101 0.000 2.731 59 N HA 0.246 4.986 4.740 0.000 0.000 0.362 59 N C -0.456 175.081 175.510 0.045 0.000 0.685 59 N CA 0.715 53.841 53.050 0.127 0.000 1.685 59 N CB 0.420 39.103 38.487 0.326 0.000 1.054 59 N HN 1.119 nan 8.380 nan 0.000 1.731 60 T N -0.202 114.328 114.554 -0.040 0.000 0.541 60 T HA -0.142 4.208 4.350 0.000 0.000 0.774 60 T C -0.534 174.135 174.700 -0.052 0.000 0.992 60 T CA 0.583 62.628 62.100 -0.092 0.000 4.077 60 T CB -1.045 67.790 68.868 -0.056 0.000 2.303 60 T HN 0.233 nan 8.240 nan 0.000 0.398 61 L N 2.945 124.126 121.223 -0.071 0.000 3.000 61 L HA 0.932 5.272 4.340 0.000 0.000 0.237 61 L C 1.446 178.307 176.870 -0.014 0.000 1.943 61 L CA -0.093 54.737 54.840 -0.018 0.000 2.046 61 L CB 0.753 42.815 42.059 0.005 0.000 2.173 61 L HN 1.022 nan 8.230 nan 0.000 0.565 62 V N -4.921 115.000 119.914 0.012 0.000 5.911 62 V HA 0.541 4.661 4.120 0.000 0.000 0.087 62 V C -0.275 175.860 176.094 0.069 0.000 0.936 62 V CA -0.227 62.089 62.300 0.026 0.000 1.131 62 V CB 0.681 32.518 31.823 0.023 0.000 1.861 62 V HN 0.378 nan 8.190 nan 0.000 0.591 63 V N 1.109 121.061 119.914 0.063 0.000 3.471 63 V HA -0.081 4.039 4.120 0.000 0.000 0.497 63 V C 0.008 176.150 176.094 0.081 0.000 0.682 63 V CA 0.872 63.214 62.300 0.069 0.000 2.046 63 V CB -0.992 30.877 31.823 0.077 0.000 2.481 63 V HN 1.056 nan 8.190 nan 0.000 0.506 64 K N 2.156 122.586 120.400 0.050 0.000 3.862 64 K HA 0.932 5.252 4.320 0.000 0.000 0.243 64 K C 0.935 177.542 176.600 0.011 0.000 1.020 64 K CA 0.349 56.662 56.287 0.043 0.000 1.799 64 K CB 0.628 33.145 32.500 0.029 0.000 2.987 64 K HN 1.152 nan 8.250 nan 0.000 0.818 65 G N -1.044 107.754 108.800 -0.004 0.000 3.141 65 G HA2 0.214 4.174 3.960 0.000 0.000 0.140 65 G HA3 0.214 4.174 3.960 0.000 0.000 0.140 65 G C -1.277 173.609 174.900 -0.024 0.000 1.162 65 G CA -0.216 44.864 45.100 -0.033 0.000 1.485 65 G HN 0.268 nan 8.290 nan 0.000 0.713 66 K N -0.067 120.321 120.400 -0.021 0.000 6.703 66 K HA -0.057 4.263 4.320 0.000 0.000 0.800 66 K C -0.563 176.026 176.600 -0.018 0.000 2.378 66 K CA 0.869 57.148 56.287 -0.013 0.000 1.724 66 K CB -1.243 31.254 32.500 -0.006 0.000 2.267 66 K HN 1.070 nan 8.250 nan 0.000 0.261 67 V N 2.860 122.765 119.914 -0.015 0.000 3.554 67 V HA 0.673 4.793 4.120 0.000 0.000 0.309 67 V C -0.536 175.554 176.094 -0.006 0.000 1.435 67 V CA -0.492 61.798 62.300 -0.015 0.000 0.978 67 V CB 1.789 33.598 31.823 -0.023 0.000 1.144 67 V HN 0.704 nan 8.190 nan 0.000 0.479 68 K N -0.223 120.175 120.400 -0.004 0.000 2.604 68 K HA 0.367 4.687 4.320 0.000 0.000 0.313 68 K C -0.067 176.538 176.600 0.009 0.000 1.206 68 K CA -0.380 55.910 56.287 0.005 0.000 1.059 68 K CB 1.544 34.043 32.500 -0.001 0.000 1.363 68 K HN 0.584 nan 8.250 nan 0.000 0.494 69 R N 1.282 121.798 120.500 0.027 0.000 2.043 69 R HA 0.072 4.412 4.340 0.000 0.000 0.221 69 R C 0.726 177.068 176.300 0.069 0.000 1.196 69 R CA 0.864 56.989 56.100 0.042 0.000 0.949 69 R CB -0.272 30.058 30.300 0.050 0.000 0.838 69 R HN 0.621 nan 8.270 nan 0.000 0.446 70 H N -0.869 118.197 119.070 -0.007 0.000 2.639 70 H HA 0.156 4.712 4.556 0.000 0.000 0.373 70 H C 1.165 176.490 175.328 -0.005 0.000 1.372 70 H CA 0.609 56.654 56.048 -0.005 0.000 1.448 70 H CB 0.520 30.280 29.762 -0.004 0.000 1.544 70 H HN 0.419 nan 8.280 nan 0.000 0.615 71 G N 0.535 108.956 108.800 -0.630 0.000 2.988 71 G HA2 -0.254 3.707 3.960 0.000 0.000 0.204 71 G HA3 -0.254 3.707 3.960 0.000 0.000 0.204 71 G C -0.071 174.763 174.900 -0.110 0.000 1.378 71 G CA 1.155 46.052 45.100 -0.338 0.000 0.781 71 G HN 0.652 nan 8.290 nan 0.000 0.738 72 Q N -1.964 117.810 119.800 -0.043 0.000 2.252 72 Q HA 0.621 4.961 4.340 0.000 0.000 0.256 72 Q C 0.907 176.925 176.000 0.030 0.000 1.020 72 Q CA -0.535 55.266 55.803 -0.004 0.000 0.913 72 Q CB 1.540 30.277 28.738 -0.001 0.000 1.286 72 Q HN 0.456 nan 8.270 nan 0.000 0.480 73 R N -0.971 119.541 120.500 0.021 0.000 2.351 73 R HA -0.234 4.106 4.340 0.000 0.000 0.152 73 R C -0.157 176.160 176.300 0.028 0.000 0.888 73 R CA 1.856 57.970 56.100 0.025 0.000 1.886 73 R CB -1.701 28.616 30.300 0.029 0.000 0.907 73 R HN 0.484 nan 8.270 nan 0.000 0.665 74 I N 2.023 122.619 120.570 0.045 0.000 2.483 74 I HA 0.307 4.477 4.170 0.000 0.000 0.291 74 I C 1.081 177.216 176.117 0.030 0.000 1.112 74 I CA 1.010 62.336 61.300 0.043 0.000 1.350 74 I CB -0.092 37.950 38.000 0.070 0.000 1.419 74 I HN 0.464 nan 8.210 nan 0.000 0.523 75 G N 7.024 115.835 108.800 0.019 0.000 2.684 75 G HA2 0.812 4.772 3.960 0.000 0.000 0.290 75 G HA3 0.812 4.772 3.960 0.000 0.000 0.290 75 G C -0.847 174.059 174.900 0.009 0.000 1.425 75 G CA -0.475 44.632 45.100 0.012 0.000 0.822 75 G HN 0.545 nan 8.290 nan 0.000 0.482 76 R N -0.709 119.795 120.500 0.006 0.000 3.263 76 R HA 0.563 4.903 4.340 0.000 0.000 0.262 76 R C -0.924 175.379 176.300 0.004 0.000 0.996 76 R CA -0.868 55.236 56.100 0.006 0.000 0.858 76 R CB 0.272 30.577 30.300 0.008 0.000 1.538 76 R HN 0.744 nan 8.270 nan 0.000 0.419 77 R N -1.181 119.324 120.500 0.009 0.000 3.378 77 R HA 0.619 4.959 4.340 0.000 0.000 0.224 77 R C -0.315 175.995 176.300 0.016 0.000 1.689 77 R CA 0.291 56.398 56.100 0.012 0.000 0.985 77 R CB 0.709 31.020 30.300 0.020 0.000 1.957 77 R HN 0.916 nan 8.270 nan 0.000 0.541 78 S N -1.836 113.886 115.700 0.037 0.000 1.491 78 S HA 0.086 4.556 4.470 0.000 0.000 0.162 78 S C -0.620 174.071 174.600 0.152 0.000 0.631 78 S CA -0.117 58.123 58.200 0.067 0.000 1.580 78 S CB -0.110 63.090 63.200 0.000 0.000 0.891 78 S HN 0.702 nan 8.310 nan 0.000 0.324 79 D N 0.080 120.558 120.400 0.131 0.000 7.980 79 D HA -0.114 4.526 4.640 0.000 0.000 0.340 79 D C -0.376 176.176 176.300 0.420 0.000 2.772 79 D CA 1.672 55.783 54.000 0.185 0.000 1.761 79 D CB -0.641 40.233 40.800 0.124 0.000 1.180 79 D HN 0.575 nan 8.370 nan 0.000 1.248 80 W N -0.616 120.656 121.300 -0.047 0.000 2.839 80 W HA 0.302 4.962 4.660 0.000 0.000 0.435 80 W C -0.994 175.484 176.519 -0.069 0.000 0.839 80 W CA -0.369 56.937 57.345 -0.065 0.000 1.084 80 W CB 0.496 29.904 29.460 -0.087 0.000 1.463 80 W HN 0.521 nan 8.180 nan 0.000 0.587 81 K N 1.944 122.300 120.400 -0.074 0.000 2.579 81 K HA 0.495 4.815 4.320 0.000 0.000 0.284 81 K C -1.581 174.964 176.600 -0.091 0.000 0.990 81 K CA -0.569 55.658 56.287 -0.099 0.000 0.880 81 K CB 2.482 34.870 32.500 -0.187 0.000 1.488 81 K HN 0.190 nan 8.250 nan 0.000 0.425 82 K N 0.549 120.883 120.400 -0.110 0.000 2.395 82 K HA 0.885 5.205 4.320 0.000 0.000 0.245 82 K C -1.961 174.475 176.600 -0.272 0.000 1.017 82 K CA -0.549 55.626 56.287 -0.187 0.000 0.852 82 K CB 2.292 34.667 32.500 -0.209 0.000 1.311 82 K HN 0.681 nan 8.250 nan 0.000 0.452 83 A N 1.019 123.584 122.820 -0.425 0.000 2.612 83 A HA 0.566 4.886 4.320 0.000 0.000 0.293 83 A C -1.498 175.784 177.584 -0.504 0.000 1.075 83 A CA -0.508 51.321 52.037 -0.346 0.000 0.680 83 A CB 0.561 19.476 19.000 -0.141 0.000 1.279 83 A HN 0.772 nan 8.150 nan 0.000 0.411 84 Y N 0.717 121.053 120.300 0.059 0.000 2.515 84 Y HA 0.304 4.854 4.550 0.000 0.000 0.267 84 Y C 1.475 177.411 175.900 0.060 0.000 1.058 84 Y CA 0.448 58.587 58.100 0.064 0.000 1.231 84 Y CB 0.738 39.232 38.460 0.056 0.000 1.350 84 Y HN 1.272 nan 8.280 nan 0.000 0.554 85 V N -0.814 119.204 119.914 0.172 0.000 0.691 85 V HA -0.463 3.657 4.120 0.000 0.000 0.092 85 V C 0.249 176.419 176.094 0.127 0.000 0.767 85 V CA 1.891 64.265 62.300 0.123 0.000 3.096 85 V CB -1.693 30.193 31.823 0.106 0.000 0.181 85 V HN 0.382 nan 8.190 nan 0.000 0.061 86 T N -1.466 113.148 114.554 0.101 0.000 3.709 86 T HA 0.442 4.792 4.350 0.000 0.000 0.211 86 T C -0.296 174.449 174.700 0.075 0.000 0.778 86 T CA -0.039 62.110 62.100 0.083 0.000 1.032 86 T CB -0.300 68.606 68.868 0.063 0.000 0.952 86 T HN 1.818 nan 8.240 nan 0.000 0.338 87 L N 2.874 124.133 121.223 0.060 0.000 2.431 87 L HA -0.119 4.221 4.340 0.000 0.000 0.621 87 L C -0.491 176.406 176.870 0.045 0.000 1.001 87 L CA -0.377 54.495 54.840 0.053 0.000 1.325 87 L CB -0.668 41.434 42.059 0.072 0.000 1.972 87 L HN 0.404 nan 8.230 nan 0.000 0.953 88 K N 3.350 123.770 120.400 0.033 0.000 2.380 88 K HA 0.051 4.371 4.320 0.000 0.000 0.267 88 K C 1.332 177.948 176.600 0.026 0.000 0.990 88 K CA -0.065 56.237 56.287 0.026 0.000 0.946 88 K CB 0.551 33.062 32.500 0.019 0.000 0.937 88 K HN 0.570 nan 8.250 nan 0.000 0.491 89 E N 2.003 122.215 120.200 0.020 0.000 2.204 89 E HA -0.180 4.170 4.350 0.000 0.000 0.195 89 E C 1.509 178.119 176.600 0.016 0.000 0.990 89 E CA 1.629 58.039 56.400 0.018 0.000 0.821 89 E CB -0.510 29.196 29.700 0.010 0.000 0.750 89 E HN 0.816 nan 8.360 nan 0.000 0.477 90 G N 1.432 110.240 108.800 0.014 0.000 2.556 90 G HA2 -0.224 3.736 3.960 0.000 0.000 0.215 90 G HA3 -0.224 3.736 3.960 0.000 0.000 0.215 90 G C 0.725 175.631 174.900 0.011 0.000 1.258 90 G CA 0.119 45.225 45.100 0.011 0.000 0.811 90 G HN 0.289 nan 8.290 nan 0.000 0.557 91 Q N 2.069 121.876 119.800 0.011 0.000 2.348 91 Q HA 0.180 4.520 4.340 0.000 0.000 0.251 91 Q C -0.292 175.715 176.000 0.011 0.000 1.113 91 Q CA -0.474 55.333 55.803 0.007 0.000 0.902 91 Q CB 0.426 29.166 28.738 0.004 0.000 1.333 91 Q HN 0.336 nan 8.270 nan 0.000 0.457 92 N N 1.571 120.278 118.700 0.012 0.000 2.465 92 N HA 0.309 5.049 4.740 0.000 0.000 0.294 92 N C 0.250 175.756 175.510 -0.007 0.000 1.333 92 N CA -0.347 52.718 53.050 0.025 0.000 0.932 92 N CB 0.398 38.908 38.487 0.038 0.000 1.092 92 N HN 0.328 nan 8.380 nan 0.000 0.519 93 L N -0.663 120.555 121.223 -0.009 0.000 3.515 93 L HA 0.197 4.537 4.340 0.000 0.000 0.322 93 L C -0.318 176.503 176.870 -0.082 0.000 1.225 93 L CA 0.169 54.951 54.840 -0.097 0.000 1.104 93 L CB -0.084 41.846 42.059 -0.215 0.000 1.506 93 L HN 0.496 nan 8.230 nan 0.000 0.624 94 D N 0.767 121.168 120.400 0.002 0.000 2.699 94 D HA -0.299 4.341 4.640 0.000 0.000 0.239 94 D C 0.242 176.564 176.300 0.038 0.000 1.136 94 D CA 0.201 54.213 54.000 0.020 0.000 0.668 94 D CB -0.730 40.060 40.800 -0.017 0.000 1.060 94 D HN 0.058 nan 8.370 nan 0.000 0.429 95 F N -0.423 119.496 119.950 -0.052 0.000 2.295 95 F HA -0.240 4.287 4.527 0.000 0.000 0.410 95 F C 1.602 177.377 175.800 -0.042 0.000 0.891 95 F CA 1.529 59.499 58.000 -0.050 0.000 1.125 95 F CB 0.611 39.593 39.000 -0.029 0.000 0.860 95 F HN 0.079 nan 8.300 nan 0.000 0.551 96 V N 4.346 124.105 119.914 -0.259 0.000 3.164 96 V HA 0.520 4.640 4.120 0.000 0.000 0.388 96 V C 0.724 176.913 176.094 0.158 0.000 1.279 96 V CA 0.403 62.662 62.300 -0.068 0.000 1.426 96 V CB -0.887 30.826 31.823 -0.183 0.000 1.330 96 V HN 0.872 nan 8.190 nan 0.000 0.511 97 G N -1.064 108.031 108.800 0.491 0.000 2.644 97 G HA2 0.853 4.813 3.960 0.000 0.000 0.307 97 G HA3 0.853 4.813 3.960 0.000 0.000 0.307 97 G C -0.188 174.819 174.900 0.179 0.000 1.250 97 G CA -0.208 45.126 45.100 0.391 0.000 0.996 97 G HN 0.872 nan 8.290 nan 0.000 0.489 98 G N -1.362 107.501 108.800 0.105 0.000 2.791 98 G HA2 0.730 4.690 3.960 0.000 0.000 0.158 98 G HA3 0.730 4.690 3.960 0.000 0.000 0.158 98 G C -0.576 174.342 174.900 0.031 0.000 1.193 98 G CA 0.539 45.672 45.100 0.055 0.000 1.032 98 G HN 1.400 nan 8.290 nan 0.000 0.557 99 A N 0.000 122.835 122.820 0.026 0.000 2.254 99 A HA 0.000 4.320 4.320 0.000 0.000 0.244 99 A CA 0.000 52.047 52.037 0.016 0.000 0.836 99 A CB 0.000 19.006 19.000 0.010 0.000 0.831 99 A HN 0.000 nan 8.150 nan 0.000 0.486