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 1ye0_1_B DATA FIRST_RESID 1 DATA SEQUENCE MHLTPEEKSA VTALWGKVNV DEVGGEALGR LLAVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 0.000 176.317 176.300 0.029 0.000 1.140 1 M CA 0.000 55.306 55.300 0.009 0.000 0.988 1 M CB 0.000 32.582 32.600 -0.030 0.000 1.302 2 H N 2.930 121.979 119.070 -0.035 0.000 3.330 2 H HA 0.287 4.841 4.556 -0.003 0.000 0.260 2 H C -1.475 173.827 175.328 -0.043 0.000 1.439 2 H CA 0.165 56.193 56.048 -0.034 0.000 1.540 2 H CB 0.357 30.104 29.762 -0.026 0.000 1.698 2 H HN 0.415 nan 8.280 nan 0.000 0.516 3 L N 5.041 126.142 121.223 -0.203 0.000 2.280 3 L HA 0.112 4.450 4.340 -0.003 0.000 0.287 3 L C 0.704 177.417 176.870 -0.262 0.000 1.023 3 L CA -0.366 54.357 54.840 -0.195 0.000 0.819 3 L CB 1.560 43.533 42.059 -0.142 0.000 1.212 3 L HN 0.566 nan 8.230 nan 0.000 0.420 4 T N 1.360 115.763 114.554 -0.251 0.000 2.868 4 T HA 0.334 4.683 4.350 -0.003 0.000 0.292 4 T C -1.876 172.744 174.700 -0.133 0.000 1.028 4 T CA -1.501 60.477 62.100 -0.203 0.000 1.059 4 T CB 1.129 69.911 68.868 -0.143 0.000 0.991 4 T HN 0.389 nan 8.240 nan 0.000 0.531 5 P HA -0.092 nan 4.420 nan 0.000 0.218 5 P C 1.559 178.818 177.300 -0.069 0.000 1.149 5 P CA 0.843 63.893 63.100 -0.082 0.000 0.817 5 P CB 0.068 31.728 31.700 -0.067 0.000 0.785 6 E N 0.814 120.978 120.200 -0.060 0.000 2.058 6 E HA -0.221 4.128 4.350 -0.003 0.000 0.194 6 E C 1.791 178.356 176.600 -0.057 0.000 0.997 6 E CA 1.307 57.679 56.400 -0.048 0.000 0.801 6 E CB -1.080 28.597 29.700 -0.037 0.000 0.746 6 E HN 0.434 nan 8.360 nan 0.000 0.450 7 E N 1.135 121.291 120.200 -0.072 0.000 2.085 7 E HA -0.188 4.160 4.350 -0.003 0.000 0.194 7 E C 2.139 178.673 176.600 -0.110 0.000 0.994 7 E CA 1.283 57.629 56.400 -0.089 0.000 0.801 7 E CB -0.112 29.531 29.700 -0.095 0.000 0.743 7 E HN 0.073 nan 8.360 nan 0.000 0.453 8 K N 0.753 121.088 120.400 -0.108 0.000 2.032 8 K HA -0.175 4.143 4.320 -0.003 0.000 0.209 8 K C 2.324 178.875 176.600 -0.081 0.000 1.048 8 K CA 1.498 57.719 56.287 -0.110 0.000 0.927 8 K CB -0.334 32.107 32.500 -0.098 0.000 0.712 8 K HN -0.003 nan 8.250 nan 0.000 0.441 9 S N -0.094 115.571 115.700 -0.058 0.000 2.351 9 S HA -0.211 4.257 4.470 -0.003 0.000 0.220 9 S C 2.058 176.648 174.600 -0.017 0.000 1.035 9 S CA 1.674 59.855 58.200 -0.032 0.000 1.031 9 S CB -0.657 62.528 63.200 -0.026 0.000 0.928 9 S HN 0.390 nan 8.310 nan 0.000 0.433 10 A N 0.912 123.718 122.820 -0.024 0.000 1.903 10 A HA -0.102 4.216 4.320 -0.003 0.000 0.219 10 A C 2.454 180.057 177.584 0.032 0.000 1.191 10 A CA 2.315 54.352 52.037 -0.001 0.000 0.638 10 A CB -1.396 17.592 19.000 -0.019 0.000 0.823 10 A HN 0.517 nan 8.150 nan 0.000 0.451 11 V N -1.197 118.686 119.914 -0.052 0.000 2.244 11 V HA -0.206 3.912 4.120 -0.003 0.000 0.244 11 V C 2.760 178.891 176.094 0.061 0.000 1.042 11 V CA 2.527 64.757 62.300 -0.117 0.000 1.006 11 V CB -1.110 30.491 31.823 -0.370 0.000 0.641 11 V HN 0.621 nan 8.190 nan 0.000 0.446 12 T N 0.056 114.616 114.554 0.011 0.000 2.684 12 T HA -0.205 4.144 4.350 -0.003 0.000 0.267 12 T C 1.986 176.766 174.700 0.133 0.000 1.036 12 T CA 1.794 63.938 62.100 0.073 0.000 1.148 12 T CB -0.453 68.421 68.868 0.011 0.000 0.863 12 T HN 0.559 nan 8.240 nan 0.000 0.436 13 A N 0.565 123.432 122.820 0.080 0.000 1.948 13 A HA -0.070 4.249 4.320 -0.003 0.000 0.220 13 A C 2.217 179.849 177.584 0.079 0.000 1.177 13 A CA 1.510 53.586 52.037 0.065 0.000 0.636 13 A CB -0.719 18.300 19.000 0.032 0.000 0.815 13 A HN 0.458 nan 8.150 nan 0.000 0.449 14 L N -1.776 119.519 121.223 0.119 0.000 2.068 14 L HA -0.007 4.332 4.340 -0.003 0.000 0.204 14 L C 2.254 179.194 176.870 0.115 0.000 1.076 14 L CA 1.310 56.181 54.840 0.052 0.000 0.753 14 L CB -0.467 41.661 42.059 0.114 0.000 0.910 14 L HN 0.679 nan 8.230 nan 0.000 0.439 15 W N 0.540 121.909 121.300 0.116 0.000 2.359 15 W HA -0.164 4.494 4.660 -0.003 0.000 0.275 15 W C 1.665 178.251 176.519 0.112 0.000 1.217 15 W CA 1.132 58.575 57.345 0.163 0.000 1.196 15 W CB -0.226 29.364 29.460 0.218 0.000 1.129 15 W HN 0.393 nan 8.180 nan 0.000 0.566 16 G N 0.398 109.295 108.800 0.163 0.000 2.625 16 G HA2 -0.224 3.734 3.960 -0.003 0.000 0.214 16 G HA3 -0.224 3.734 3.960 -0.003 0.000 0.214 16 G C 1.411 176.311 174.900 0.000 0.000 1.132 16 G CA 0.366 45.508 45.100 0.070 0.000 0.782 16 G HN 0.236 nan 8.290 nan 0.000 0.538 17 K N -0.417 119.974 120.400 -0.014 0.000 2.358 17 K HA 0.228 4.546 4.320 -0.003 0.000 0.197 17 K C 0.043 176.684 176.600 0.069 0.000 1.025 17 K CA -0.242 56.074 56.287 0.049 0.000 1.104 17 K CB 1.156 33.714 32.500 0.096 0.000 0.855 17 K HN 0.093 nan 8.250 nan 0.000 0.531 18 V N 3.064 122.899 119.914 -0.131 0.000 2.432 18 V HA 0.020 4.139 4.120 -0.003 0.000 0.271 18 V C 0.024 175.966 176.094 -0.255 0.000 1.046 18 V CA -0.844 61.302 62.300 -0.256 0.000 0.945 18 V CB 0.823 32.183 31.823 -0.773 0.000 0.992 18 V HN 0.245 nan 8.190 nan 0.000 0.471 19 N N 5.056 123.661 118.700 -0.157 0.000 2.466 19 N HA -0.006 4.732 4.740 -0.003 0.000 0.263 19 N C 0.934 176.355 175.510 -0.148 0.000 1.178 19 N CA 0.414 53.396 53.050 -0.114 0.000 0.983 19 N CB 1.225 39.678 38.487 -0.057 0.000 1.331 19 N HN 0.543 nan 8.380 nan 0.000 0.500 20 V N 2.350 122.177 119.914 -0.146 0.000 2.407 20 V HA -0.184 3.934 4.120 -0.003 0.000 0.248 20 V C 1.413 177.477 176.094 -0.050 0.000 1.055 20 V CA 1.832 64.068 62.300 -0.108 0.000 1.049 20 V CB -0.445 31.378 31.823 0.000 0.000 0.662 20 V HN 0.448 nan 8.190 nan 0.000 0.455 21 D N 0.382 120.763 120.400 -0.031 0.000 2.160 21 D HA -0.256 4.382 4.640 -0.003 0.000 0.189 21 D C 2.195 178.478 176.300 -0.029 0.000 1.003 21 D CA 2.464 56.453 54.000 -0.018 0.000 0.846 21 D CB -0.258 40.533 40.800 -0.014 0.000 0.949 21 D HN 0.730 nan 8.370 nan 0.000 0.446 22 E N -0.360 119.816 120.200 -0.040 0.000 2.072 22 E HA -0.074 4.274 4.350 -0.003 0.000 0.190 22 E C 2.221 178.783 176.600 -0.062 0.000 0.982 22 E CA 0.252 56.633 56.400 -0.031 0.000 0.803 22 E CB 0.245 29.946 29.700 0.002 0.000 0.755 22 E HN 0.013 nan 8.360 nan 0.000 0.453 23 V N 0.200 120.030 119.914 -0.140 0.000 2.667 23 V HA -0.134 3.985 4.120 -0.003 0.000 0.252 23 V C 2.142 178.161 176.094 -0.124 0.000 1.065 23 V CA 1.763 63.930 62.300 -0.222 0.000 1.083 23 V CB -0.349 31.256 31.823 -0.362 0.000 0.692 23 V HN 0.398 nan 8.190 nan 0.000 0.468 24 G N -0.051 108.707 108.800 -0.071 0.000 2.403 24 G HA2 -0.084 3.874 3.960 -0.003 0.000 0.216 24 G HA3 -0.084 3.874 3.960 -0.003 0.000 0.216 24 G C 1.597 176.479 174.900 -0.029 0.000 1.154 24 G CA 0.801 45.880 45.100 -0.034 0.000 0.784 24 G HN 0.557 nan 8.290 nan 0.000 0.538 25 G N 0.369 109.152 108.800 -0.027 0.000 2.402 25 G HA2 -0.099 3.860 3.960 -0.003 0.000 0.216 25 G HA3 -0.099 3.860 3.960 -0.003 0.000 0.216 25 G C 1.587 176.474 174.900 -0.021 0.000 1.162 25 G CA 0.812 45.902 45.100 -0.017 0.000 0.777 25 G HN 0.381 nan 8.290 nan 0.000 0.539 26 E N 0.593 120.776 120.200 -0.029 0.000 2.153 26 E HA -0.071 4.277 4.350 -0.003 0.000 0.194 26 E C 2.876 179.454 176.600 -0.037 0.000 0.988 26 E CA 0.916 57.303 56.400 -0.023 0.000 0.811 26 E CB -0.116 29.584 29.700 -0.000 0.000 0.746 26 E HN 0.387 nan 8.360 nan 0.000 0.466 27 A N 0.964 123.754 122.820 -0.050 0.000 1.872 27 A HA -0.119 4.200 4.320 -0.003 0.000 0.214 27 A C 2.167 179.735 177.584 -0.027 0.000 1.187 27 A CA 0.812 52.819 52.037 -0.050 0.000 0.614 27 A CB -0.481 18.476 19.000 -0.072 0.000 0.826 27 A HN 0.218 nan 8.150 nan 0.000 0.442 28 L N 0.158 121.370 121.223 -0.018 0.000 2.027 28 L HA 0.038 4.377 4.340 -0.003 0.000 0.206 28 L C 2.423 179.277 176.870 -0.027 0.000 1.074 28 L CA 2.266 57.102 54.840 -0.007 0.000 0.745 28 L CB -1.117 40.953 42.059 0.018 0.000 0.898 28 L HN 0.313 nan 8.230 nan 0.000 0.433 29 G N -0.529 108.254 108.800 -0.027 0.000 2.514 29 G HA2 -0.311 3.647 3.960 -0.003 0.000 0.217 29 G HA3 -0.311 3.647 3.960 -0.003 0.000 0.217 29 G C 1.734 176.613 174.900 -0.036 0.000 1.198 29 G CA 0.964 46.045 45.100 -0.032 0.000 0.780 29 G HN 0.399 nan 8.290 nan 0.000 0.565 30 R N -0.362 120.117 120.500 -0.036 0.000 2.105 30 R HA -0.031 4.307 4.340 -0.003 0.000 0.239 30 R C 2.572 178.863 176.300 -0.016 0.000 1.135 30 R CA 1.180 57.255 56.100 -0.042 0.000 0.967 30 R CB -0.570 29.702 30.300 -0.048 0.000 0.861 30 R HN 0.414 nan 8.270 nan 0.000 0.442 31 L N 1.192 122.422 121.223 0.012 0.000 2.012 31 L HA -0.179 4.160 4.340 -0.003 0.000 0.210 31 L C 2.004 178.890 176.870 0.027 0.000 1.073 31 L CA 1.701 56.577 54.840 0.061 0.000 0.748 31 L CB -0.245 41.835 42.059 0.036 0.000 0.891 31 L HN 0.112 nan 8.230 nan 0.000 0.431 32 L N -0.769 120.444 121.223 -0.016 0.000 2.217 32 L HA -0.081 4.257 4.340 -0.003 0.000 0.211 32 L C 2.537 179.368 176.870 -0.065 0.000 1.107 32 L CA 0.856 55.677 54.840 -0.030 0.000 0.783 32 L CB -0.770 41.266 42.059 -0.039 0.000 0.919 32 L HN 0.389 nan 8.230 nan 0.000 0.442 33 A N -0.777 121.996 122.820 -0.079 0.000 1.984 33 A HA 0.017 4.335 4.320 -0.003 0.000 0.214 33 A C 2.137 179.610 177.584 -0.185 0.000 1.173 33 A CA 0.671 52.645 52.037 -0.105 0.000 0.673 33 A CB -0.227 18.721 19.000 -0.086 0.000 0.830 33 A HN 0.158 nan 8.150 nan 0.000 0.453 34 V N -1.874 117.885 119.914 -0.258 0.000 3.052 34 V HA -0.018 4.100 4.120 -0.003 0.000 0.254 34 V C 0.229 175.781 176.094 -0.903 0.000 1.100 34 V CA 0.893 62.880 62.300 -0.522 0.000 1.112 34 V CB -0.776 30.706 31.823 -0.568 0.000 0.738 34 V HN 0.612 nan 8.190 nan 0.000 0.469 35 Y N -0.134 119.881 120.300 -0.473 0.000 2.477 35 Y HA 0.354 4.902 4.550 -0.003 0.000 0.340 35 Y C -1.714 173.657 175.900 -0.883 0.000 0.987 35 Y CA -2.165 55.289 58.100 -1.077 0.000 1.127 35 Y CB 0.555 38.291 38.460 -1.207 0.000 1.139 35 Y HN 0.096 nan 8.280 nan 0.000 0.637 36 P HA -0.215 nan 4.420 nan 0.000 0.224 36 P C 1.060 178.379 177.300 0.033 0.000 1.142 36 P CA 1.612 64.652 63.100 -0.100 0.000 0.778 36 P CB -0.079 31.614 31.700 -0.011 0.000 0.764 37 W N 1.367 122.725 121.300 0.096 0.000 2.342 37 W HA -0.192 4.466 4.660 -0.004 0.000 0.297 37 W C 1.892 178.455 176.519 0.073 0.000 1.213 37 W CA 1.787 59.167 57.345 0.058 0.000 1.251 37 W CB -2.685 26.805 29.460 0.051 0.000 1.136 37 W HN -0.072 nan 8.180 nan 0.000 0.526 38 T N -0.848 113.753 114.554 0.077 0.000 2.737 38 T HA -0.369 3.979 4.350 -0.003 0.000 0.269 38 T C 1.579 176.480 174.700 0.336 0.000 1.040 38 T CA 1.975 64.239 62.100 0.274 0.000 1.142 38 T CB -1.023 67.944 68.868 0.164 0.000 0.861 38 T HN 0.476 nan 8.240 nan 0.000 0.456 39 Q N 1.341 121.268 119.800 0.212 0.000 2.224 39 Q HA -0.287 4.052 4.340 -0.003 0.000 0.213 39 Q C 2.523 178.582 176.000 0.098 0.000 0.998 39 Q CA 2.047 57.976 55.803 0.209 0.000 0.895 39 Q CB -0.556 28.246 28.738 0.107 0.000 0.926 39 Q HN 0.801 nan 8.270 nan 0.000 0.417 40 R N -0.198 120.265 120.500 -0.060 0.000 2.244 40 R HA -0.203 4.135 4.340 -0.003 0.000 0.252 40 R C 1.365 177.428 176.300 -0.396 0.000 1.177 40 R CA 1.901 57.839 56.100 -0.270 0.000 1.004 40 R CB -0.715 29.317 30.300 -0.448 0.000 0.873 40 R HN 0.275 nan 8.270 nan 0.000 0.469 41 F N -0.406 119.420 119.950 -0.207 0.000 2.664 41 F HA 0.204 4.731 4.527 -0.001 0.000 0.296 41 F C 0.521 175.770 175.800 -0.920 0.000 1.125 41 F CA 0.082 57.732 58.000 -0.584 0.000 1.444 41 F CB 0.432 38.923 39.000 -0.848 0.000 1.114 41 F HN -0.107 nan 8.300 nan 0.000 0.576 42 F N -0.110 119.745 119.950 -0.158 0.000 2.749 42 F HA 0.186 4.711 4.527 -0.003 0.000 0.380 42 F C 1.431 177.045 175.800 -0.309 0.000 1.365 42 F CA -0.897 56.804 58.000 -0.499 0.000 1.186 42 F CB -0.592 37.825 39.000 -0.971 0.000 1.080 42 F HN -0.031 nan 8.300 nan 0.000 0.513 43 E N -0.344 119.834 120.200 -0.037 0.000 2.160 43 E HA -0.231 4.118 4.350 -0.003 0.000 0.195 43 E C 1.833 178.482 176.600 0.080 0.000 0.991 43 E CA 1.589 58.002 56.400 0.023 0.000 0.810 43 E CB -0.354 29.346 29.700 -0.001 0.000 0.742 43 E HN 0.405 nan 8.360 nan 0.000 0.466 44 S N -0.167 115.589 115.700 0.093 0.000 2.727 44 S HA 0.000 4.469 4.470 -0.003 0.000 0.226 44 S C 0.986 175.851 174.600 0.441 0.000 0.963 44 S CA -0.056 58.269 58.200 0.208 0.000 0.950 44 S CB -0.875 62.445 63.200 0.200 0.000 0.779 44 S HN 0.380 nan 8.310 nan 0.000 0.532 45 F N 1.227 121.230 119.950 0.089 0.000 2.678 45 F HA 0.362 4.887 4.527 -0.002 0.000 0.305 45 F C 1.859 177.683 175.800 0.040 0.000 1.090 45 F CA -0.296 57.742 58.000 0.063 0.000 1.272 45 F CB 0.380 39.414 39.000 0.057 0.000 1.060 45 F HN 0.551 nan 8.300 nan 0.000 0.576 46 G N 1.071 109.997 108.800 0.210 0.000 2.498 46 G HA2 -0.328 3.631 3.960 -0.003 0.000 0.251 46 G HA3 -0.328 3.631 3.960 -0.003 0.000 0.251 46 G C -0.672 174.288 174.900 0.100 0.000 1.170 46 G CA -0.258 44.913 45.100 0.119 0.000 0.944 46 G HN 0.202 nan 8.290 nan 0.000 0.567 47 D N 1.316 121.758 120.400 0.069 0.000 2.363 47 D HA 0.416 5.055 4.640 -0.003 0.000 0.263 47 D C 1.208 177.542 176.300 0.057 0.000 1.258 47 D CA 0.280 54.312 54.000 0.052 0.000 0.907 47 D CB 0.119 40.939 40.800 0.033 0.000 1.107 47 D HN 0.445 nan 8.370 nan 0.000 0.495 48 L N 2.677 123.932 121.223 0.054 0.000 3.122 48 L HA 0.065 4.404 4.340 -0.003 0.000 0.274 48 L C 1.987 178.874 176.870 0.028 0.000 1.222 48 L CA -0.173 54.695 54.840 0.046 0.000 1.028 48 L CB 0.195 42.291 42.059 0.061 0.000 1.386 48 L HN 0.301 nan 8.230 nan 0.000 0.578 49 S N -0.784 114.930 115.700 0.023 0.000 2.370 49 S HA -0.092 4.377 4.470 -0.003 0.000 0.226 49 S C 1.049 175.652 174.600 0.006 0.000 1.033 49 S CA 1.365 59.574 58.200 0.015 0.000 1.011 49 S CB -0.634 62.575 63.200 0.014 0.000 0.852 49 S HN 0.520 nan 8.310 nan 0.000 0.457 50 T N -3.423 111.132 114.554 0.002 0.000 2.864 50 T HA 0.556 4.904 4.350 -0.003 0.000 0.299 50 T C -2.741 171.951 174.700 -0.014 0.000 1.166 50 T CA -1.921 60.175 62.100 -0.008 0.000 1.007 50 T CB 1.501 70.365 68.868 -0.007 0.000 1.219 50 T HN -0.239 nan 8.240 nan 0.000 0.506 51 P HA -0.199 nan 4.420 nan 0.000 0.210 51 P C 1.102 178.389 177.300 -0.022 0.000 1.151 51 P CA 1.556 64.638 63.100 -0.030 0.000 0.949 51 P CB -0.141 31.538 31.700 -0.035 0.000 0.786 52 D N -1.174 119.215 120.400 -0.018 0.000 2.149 52 D HA -0.188 4.450 4.640 -0.003 0.000 0.194 52 D C 1.948 178.243 176.300 -0.009 0.000 1.001 52 D CA 1.800 55.792 54.000 -0.014 0.000 0.849 52 D CB -0.966 39.826 40.800 -0.012 0.000 0.939 52 D HN 0.129 nan 8.370 nan 0.000 0.449 53 A N 0.586 123.403 122.820 -0.005 0.000 1.883 53 A HA -0.171 4.148 4.320 -0.003 0.000 0.217 53 A C 2.591 180.178 177.584 0.006 0.000 1.186 53 A CA 1.705 53.743 52.037 0.003 0.000 0.624 53 A CB -0.825 18.179 19.000 0.008 0.000 0.822 53 A HN 0.163 nan 8.150 nan 0.000 0.444 54 V N -0.061 119.854 119.914 0.002 0.000 2.244 54 V HA -0.277 3.841 4.120 -0.003 0.000 0.244 54 V C 2.615 178.706 176.094 -0.005 0.000 1.042 54 V CA 2.010 64.312 62.300 0.003 0.000 1.006 54 V CB -0.738 31.079 31.823 -0.009 0.000 0.641 54 V HN 0.504 nan 8.190 nan 0.000 0.446 55 M N 0.618 120.210 119.600 -0.014 0.000 2.337 55 M HA -0.102 4.376 4.480 -0.003 0.000 0.261 55 M C 1.895 178.187 176.300 -0.014 0.000 1.067 55 M CA 1.892 57.182 55.300 -0.017 0.000 1.074 55 M CB -1.612 30.975 32.600 -0.021 0.000 1.395 55 M HN 0.483 nan 8.290 nan 0.000 0.431 56 G N -0.856 107.937 108.800 -0.012 0.000 3.192 56 G HA2 -0.029 3.930 3.960 -0.003 0.000 0.239 56 G HA3 -0.029 3.930 3.960 -0.003 0.000 0.239 56 G C 0.468 175.359 174.900 -0.016 0.000 1.084 56 G CA -0.313 44.779 45.100 -0.013 0.000 0.784 56 G HN 0.364 nan 8.290 nan 0.000 0.540 57 N N 1.554 120.247 118.700 -0.012 0.000 2.440 57 N HA 0.110 4.848 4.740 -0.003 0.000 0.265 57 N C -1.551 173.930 175.510 -0.048 0.000 1.239 57 N CA -1.415 51.624 53.050 -0.019 0.000 0.909 57 N CB 2.034 40.525 38.487 0.007 0.000 1.066 57 N HN -0.085 nan 8.380 nan 0.000 0.474 58 P HA -0.026 nan 4.420 nan 0.000 0.223 58 P C 0.636 177.855 177.300 -0.135 0.000 1.151 58 P CA 1.205 64.260 63.100 -0.076 0.000 0.787 58 P CB 0.357 32.021 31.700 -0.060 0.000 0.788 59 K N -0.672 119.589 120.400 -0.233 0.000 2.217 59 K HA -0.023 4.295 4.320 -0.003 0.000 0.202 59 K C 1.863 178.181 176.600 -0.470 0.000 1.051 59 K CA 0.836 56.835 56.287 -0.480 0.000 0.952 59 K CB -0.599 31.410 32.500 -0.818 0.000 0.736 59 K HN 0.011 nan 8.250 nan 0.000 0.453 60 V N 2.180 121.959 119.914 -0.225 0.000 2.270 60 V HA -0.258 3.860 4.120 -0.003 0.000 0.245 60 V C 1.993 178.086 176.094 -0.001 0.000 1.043 60 V CA 1.744 64.029 62.300 -0.026 0.000 1.014 60 V CB -0.355 31.474 31.823 0.010 0.000 0.645 60 V HN 0.293 nan 8.190 nan 0.000 0.447 61 K N 0.626 121.008 120.400 -0.030 0.000 2.097 61 K HA -0.091 4.227 4.320 -0.003 0.000 0.206 61 K C 2.275 178.869 176.600 -0.010 0.000 1.049 61 K CA 1.464 57.741 56.287 -0.016 0.000 0.933 61 K CB -0.439 32.047 32.500 -0.024 0.000 0.717 61 K HN 0.456 nan 8.250 nan 0.000 0.442 62 A N 1.137 123.941 122.820 -0.028 0.000 1.930 62 A HA -0.205 4.113 4.320 -0.003 0.000 0.217 62 A C 1.949 179.553 177.584 0.034 0.000 1.175 62 A CA 1.638 53.668 52.037 -0.012 0.000 0.627 62 A CB -0.636 18.342 19.000 -0.037 0.000 0.815 62 A HN 0.339 nan 8.150 nan 0.000 0.443 63 H N -0.497 118.558 119.070 -0.026 0.000 2.395 63 H HA 0.059 4.614 4.556 -0.002 0.000 0.299 63 H C 2.189 177.562 175.328 0.075 0.000 1.070 63 H CA 1.465 57.557 56.048 0.073 0.000 1.356 63 H CB -0.456 29.426 29.762 0.200 0.000 1.401 63 H HN 0.351 nan 8.280 nan 0.000 0.524 64 G N 0.791 109.613 108.800 0.037 0.000 2.469 64 G HA2 -0.362 3.596 3.960 -0.003 0.000 0.219 64 G HA3 -0.362 3.596 3.960 -0.003 0.000 0.219 64 G C 1.661 176.547 174.900 -0.023 0.000 1.150 64 G CA 1.095 46.194 45.100 -0.002 0.000 0.763 64 G HN 0.541 nan 8.290 nan 0.000 0.561 65 K N 0.653 121.043 120.400 -0.016 0.000 2.155 65 K HA 0.039 4.358 4.320 -0.003 0.000 0.203 65 K C 2.271 178.874 176.600 0.006 0.000 1.052 65 K CA 1.315 57.604 56.287 0.004 0.000 0.948 65 K CB -0.241 32.262 32.500 0.006 0.000 0.728 65 K HN 0.289 nan 8.250 nan 0.000 0.448 66 K N 0.817 121.190 120.400 -0.045 0.000 2.148 66 K HA -0.065 4.253 4.320 -0.003 0.000 0.204 66 K C 1.820 178.404 176.600 -0.027 0.000 1.050 66 K CA 1.000 57.259 56.287 -0.046 0.000 0.942 66 K CB 0.169 32.598 32.500 -0.118 0.000 0.724 66 K HN 0.046 nan 8.250 nan 0.000 0.446 67 V N 1.327 121.200 119.914 -0.068 0.000 2.346 67 V HA -0.183 3.935 4.120 -0.003 0.000 0.244 67 V C 2.246 178.419 176.094 0.131 0.000 1.037 67 V CA 1.045 63.358 62.300 0.022 0.000 1.029 67 V CB -0.190 31.632 31.823 -0.001 0.000 0.663 67 V HN 0.379 nan 8.190 nan 0.000 0.454 68 L N 0.533 121.829 121.223 0.122 0.000 2.131 68 L HA -0.101 4.237 4.340 -0.003 0.000 0.210 68 L C 2.461 179.523 176.870 0.320 0.000 1.092 68 L CA 2.087 57.064 54.840 0.228 0.000 0.759 68 L CB -1.243 40.918 42.059 0.170 0.000 0.903 68 L HN 0.492 nan 8.230 nan 0.000 0.435 69 G N -0.983 107.946 108.800 0.215 0.000 2.448 69 G HA2 -0.203 3.756 3.960 -0.003 0.000 0.219 69 G HA3 -0.203 3.756 3.960 -0.003 0.000 0.219 69 G C 1.650 176.682 174.900 0.220 0.000 1.127 69 G CA 0.765 45.988 45.100 0.205 0.000 0.766 69 G HN 0.512 nan 8.290 nan 0.000 0.552 70 A N 0.055 123.018 122.820 0.237 0.000 1.970 70 A HA 0.264 4.582 4.320 -0.003 0.000 0.216 70 A C 2.051 179.867 177.584 0.387 0.000 1.170 70 A CA 0.908 53.112 52.037 0.278 0.000 0.645 70 A CB -0.404 18.779 19.000 0.305 0.000 0.816 70 A HN 0.289 nan 8.150 nan 0.000 0.447 71 F N 1.416 121.486 119.950 0.200 0.000 2.095 71 F HA -0.190 4.335 4.527 -0.003 0.000 0.298 71 F C 2.642 178.479 175.800 0.062 0.000 1.104 71 F CA 1.985 60.063 58.000 0.130 0.000 1.232 71 F CB -0.288 38.755 39.000 0.071 0.000 0.987 71 F HN 0.206 nan 8.300 nan 0.000 0.475 72 S N 0.038 115.909 115.700 0.287 0.000 2.383 72 S HA -0.227 4.242 4.470 -0.003 0.000 0.229 72 S C 1.574 176.209 174.600 0.059 0.000 1.030 72 S CA 1.436 59.740 58.200 0.173 0.000 1.002 72 S CB -0.520 62.912 63.200 0.388 0.000 0.829 72 S HN 0.423 nan 8.310 nan 0.000 0.467 73 D N 1.273 121.728 120.400 0.091 0.000 2.127 73 D HA -0.100 4.539 4.640 -0.003 0.000 0.190 73 D C 2.198 178.515 176.300 0.029 0.000 1.000 73 D CA 1.483 55.515 54.000 0.055 0.000 0.839 73 D CB -1.025 39.756 40.800 -0.032 0.000 0.955 73 D HN 0.432 nan 8.370 nan 0.000 0.446 74 G N 0.860 109.630 108.800 -0.050 0.000 2.513 74 G HA2 -0.249 3.709 3.960 -0.003 0.000 0.219 74 G HA3 -0.249 3.709 3.960 -0.003 0.000 0.219 74 G C 1.620 176.421 174.900 -0.164 0.000 1.160 74 G CA 0.796 45.853 45.100 -0.072 0.000 0.767 74 G HN 0.328 nan 8.290 nan 0.000 0.571 75 L N 0.502 121.541 121.223 -0.307 0.000 2.456 75 L HA 0.091 4.429 4.340 -0.003 0.000 0.224 75 L C 2.877 179.616 176.870 -0.218 0.000 1.148 75 L CA 0.634 55.276 54.840 -0.331 0.000 0.825 75 L CB -0.297 41.469 42.059 -0.488 0.000 0.937 75 L HN 0.317 nan 8.230 nan 0.000 0.450 76 A N -1.342 121.363 122.820 -0.192 0.000 2.275 76 A HA 0.041 4.360 4.320 -0.003 0.000 0.212 76 A C 0.516 177.740 177.584 -0.601 0.000 1.201 76 A CA 0.191 52.029 52.037 -0.332 0.000 0.843 76 A CB -0.434 18.370 19.000 -0.325 0.000 0.873 76 A HN 0.513 nan 8.150 nan 0.000 0.492 77 H N -0.976 118.008 119.070 -0.143 0.000 2.924 77 H HA 0.232 4.786 4.556 -0.003 0.000 0.229 77 H C 0.265 175.513 175.328 -0.134 0.000 1.345 77 H CA -0.601 55.365 56.048 -0.137 0.000 1.044 77 H CB 0.444 30.108 29.762 -0.164 0.000 2.221 77 H HN 0.120 nan 8.280 nan 0.000 0.574 78 L N 0.670 121.851 121.223 -0.070 0.000 2.740 78 L HA -0.105 4.233 4.340 -0.003 0.000 0.242 78 L C 0.633 177.465 176.870 -0.064 0.000 1.175 78 L CA 1.363 56.151 54.840 -0.088 0.000 0.859 78 L CB -0.392 41.590 42.059 -0.128 0.000 0.992 78 L HN 0.522 nan 8.230 nan 0.000 0.454 79 D N -1.739 118.637 120.400 -0.039 0.000 2.474 79 D HA 0.054 4.692 4.640 -0.003 0.000 0.213 79 D C 0.554 176.834 176.300 -0.034 0.000 1.120 79 D CA 0.202 54.179 54.000 -0.039 0.000 0.836 79 D CB 0.549 41.326 40.800 -0.039 0.000 1.019 79 D HN 0.172 nan 8.370 nan 0.000 0.507 80 N N 0.820 119.503 118.700 -0.028 0.000 2.664 80 N HA 0.166 4.904 4.740 -0.003 0.000 0.287 80 N C 0.869 176.329 175.510 -0.083 0.000 1.869 80 N CA -0.013 53.001 53.050 -0.059 0.000 0.832 80 N CB 0.171 38.620 38.487 -0.064 0.000 1.293 80 N HN -0.112 nan 8.380 nan 0.000 0.498 81 L N 0.258 121.455 121.223 -0.044 0.000 2.017 81 L HA -0.087 4.251 4.340 -0.003 0.000 0.208 81 L C 1.999 178.890 176.870 0.035 0.000 1.073 81 L CA 1.122 55.981 54.840 0.032 0.000 0.745 81 L CB -0.131 41.967 42.059 0.065 0.000 0.894 81 L HN 0.319 nan 8.230 nan 0.000 0.432 82 K N -0.084 120.266 120.400 -0.084 0.000 2.103 82 K HA -0.157 4.161 4.320 -0.003 0.000 0.207 82 K C 2.070 178.556 176.600 -0.190 0.000 1.048 82 K CA 1.363 57.503 56.287 -0.245 0.000 0.930 82 K CB -0.438 31.799 32.500 -0.438 0.000 0.716 82 K HN 0.430 nan 8.250 nan 0.000 0.444 83 G N 0.219 108.931 108.800 -0.147 0.000 2.394 83 G HA2 -0.201 3.758 3.960 -0.003 0.000 0.215 83 G HA3 -0.201 3.758 3.960 -0.003 0.000 0.215 83 G C 1.475 176.268 174.900 -0.178 0.000 1.165 83 G CA 1.021 46.044 45.100 -0.127 0.000 0.784 83 G HN 0.189 nan 8.290 nan 0.000 0.535 84 T N 0.845 115.219 114.554 -0.300 0.000 2.665 84 T HA -0.107 4.242 4.350 -0.003 0.000 0.268 84 T C 1.709 176.098 174.700 -0.518 0.000 1.035 84 T CA 1.093 62.862 62.100 -0.552 0.000 1.151 84 T CB -0.322 68.012 68.868 -0.890 0.000 0.862 84 T HN 0.286 nan 8.240 nan 0.000 0.438 85 F N 0.396 120.298 119.950 -0.082 0.000 2.693 85 F HA 0.451 4.977 4.527 -0.002 0.000 0.303 85 F C 2.069 177.892 175.800 0.038 0.000 1.097 85 F CA -0.411 57.569 58.000 -0.035 0.000 1.330 85 F CB -0.106 38.854 39.000 -0.067 0.000 1.067 85 F HN 0.091 nan 8.300 nan 0.000 0.565 86 A N 0.329 123.260 122.820 0.185 0.000 1.972 86 A HA -0.204 4.114 4.320 -0.003 0.000 0.219 86 A C 2.345 180.017 177.584 0.147 0.000 1.169 86 A CA 2.323 54.502 52.037 0.236 0.000 0.635 86 A CB -1.131 18.009 19.000 0.233 0.000 0.810 86 A HN 0.397 nan 8.150 nan 0.000 0.446 87 T N -2.964 111.650 114.554 0.100 0.000 2.942 87 T HA 0.020 4.369 4.350 -0.003 0.000 0.265 87 T C 1.570 176.340 174.700 0.117 0.000 1.062 87 T CA 1.074 63.219 62.100 0.076 0.000 1.139 87 T CB -0.245 68.647 68.868 0.039 0.000 0.883 87 T HN 0.073 nan 8.240 nan 0.000 0.468 88 L N 1.565 122.899 121.223 0.186 0.000 2.291 88 L HA 0.233 4.571 4.340 -0.003 0.000 0.214 88 L C 2.802 179.858 176.870 0.310 0.000 1.120 88 L CA 0.790 55.794 54.840 0.273 0.000 0.799 88 L CB -1.282 40.987 42.059 0.351 0.000 0.925 88 L HN 0.380 nan 8.230 nan 0.000 0.446 89 S N -0.552 115.279 115.700 0.219 0.000 2.345 89 S HA -0.168 4.300 4.470 -0.003 0.000 0.220 89 S C 1.836 176.478 174.600 0.070 0.000 1.031 89 S CA 1.255 59.568 58.200 0.189 0.000 0.996 89 S CB 0.035 63.366 63.200 0.219 0.000 0.882 89 S HN 0.511 nan 8.310 nan 0.000 0.445 90 E N 0.467 120.681 120.200 0.024 0.000 2.085 90 E HA -0.193 4.156 4.350 -0.003 0.000 0.194 90 E C 2.112 178.673 176.600 -0.064 0.000 0.994 90 E CA 1.330 57.700 56.400 -0.051 0.000 0.801 90 E CB -0.351 29.337 29.700 -0.020 0.000 0.743 90 E HN 0.382 nan 8.360 nan 0.000 0.453 91 L N 0.819 122.042 121.223 0.000 0.000 1.970 91 L HA -0.226 4.112 4.340 -0.003 0.000 0.212 91 L C 2.140 178.949 176.870 -0.101 0.000 1.071 91 L CA 2.094 56.900 54.840 -0.056 0.000 0.751 91 L CB -0.502 41.525 42.059 -0.053 0.000 0.889 91 L HN 0.101 nan 8.230 nan 0.000 0.432 92 H N -2.143 116.926 119.070 -0.001 0.000 2.422 92 H HA -0.200 4.354 4.556 -0.003 0.000 0.298 92 H C 2.305 177.598 175.328 -0.059 0.000 1.098 92 H CA 1.799 57.885 56.048 0.063 0.000 1.315 92 H CB -0.510 29.453 29.762 0.335 0.000 1.382 92 H HN 0.576 nan 8.280 nan 0.000 0.523 93 C N 0.323 119.448 119.300 -0.291 0.000 2.739 93 C HA -0.070 4.388 4.460 -0.003 0.000 0.285 93 C C 2.235 177.027 174.990 -0.331 0.000 1.301 93 C CA 0.764 59.398 59.018 -0.641 0.000 1.700 93 C CB -0.448 26.444 27.740 -1.414 0.000 2.147 93 C HN 0.545 nan 8.230 nan 0.000 0.510 94 D N 0.174 120.415 120.400 -0.264 0.000 2.219 94 D HA -0.083 4.555 4.640 -0.003 0.000 0.205 94 D C 1.915 178.023 176.300 -0.320 0.000 0.970 94 D CA 1.275 55.173 54.000 -0.169 0.000 0.851 94 D CB -0.175 40.605 40.800 -0.033 0.000 0.943 94 D HN 0.526 nan 8.370 nan 0.000 0.488 95 K N -0.795 119.379 120.400 -0.377 0.000 2.424 95 K HA 0.272 4.591 4.320 -0.003 0.000 0.198 95 K C 1.801 178.077 176.600 -0.541 0.000 1.190 95 K CA 0.020 56.059 56.287 -0.413 0.000 0.935 95 K CB 0.697 33.082 32.500 -0.192 0.000 1.087 95 K HN -0.037 nan 8.250 nan 0.000 0.524 96 L N 0.332 121.311 121.223 -0.406 0.000 2.554 96 L HA 0.162 4.501 4.340 -0.003 0.000 0.225 96 L C -0.442 176.401 176.870 -0.045 0.000 1.104 96 L CA -0.110 54.604 54.840 -0.209 0.000 0.866 96 L CB -0.197 41.758 42.059 -0.174 0.000 1.047 96 L HN 0.316 nan 8.230 nan 0.000 0.468 97 H N -0.434 118.679 119.070 0.073 0.000 2.677 97 H HA -0.106 4.448 4.556 -0.002 0.000 0.321 97 H C -0.391 175.065 175.328 0.214 0.000 1.171 97 H CA 0.153 56.276 56.048 0.126 0.000 1.139 97 H CB -1.951 27.867 29.762 0.095 0.000 1.515 97 H HN 0.064 nan 8.280 nan 0.000 0.423 98 V N 1.507 121.579 119.914 0.263 0.000 2.383 98 V HA 0.057 4.176 4.120 -0.003 0.000 0.275 98 V C 0.948 177.038 176.094 -0.007 0.000 1.036 98 V CA -0.664 61.674 62.300 0.062 0.000 0.889 98 V CB 1.929 33.641 31.823 -0.185 0.000 0.985 98 V HN 0.321 nan 8.190 nan 0.000 0.459 99 D N 7.239 127.622 120.400 -0.029 0.000 2.450 99 D HA 0.098 4.736 4.640 -0.003 0.000 0.247 99 D C -1.572 174.429 176.300 -0.498 0.000 1.162 99 D CA -1.660 52.238 54.000 -0.169 0.000 0.879 99 D CB 1.947 42.720 40.800 -0.045 0.000 1.163 99 D HN 0.224 nan 8.370 nan 0.000 0.472 100 P HA -0.136 nan 4.420 nan 0.000 0.221 100 P C 0.956 177.993 177.300 -0.437 0.000 1.145 100 P CA 0.840 63.517 63.100 -0.705 0.000 0.795 100 P CB 0.313 31.807 31.700 -0.343 0.000 0.775 101 E N 0.513 120.549 120.200 -0.275 0.000 2.118 101 E HA -0.224 4.125 4.350 -0.003 0.000 0.195 101 E C 1.523 178.032 176.600 -0.151 0.000 0.992 101 E CA 1.735 58.051 56.400 -0.139 0.000 0.804 101 E CB -1.088 28.564 29.700 -0.080 0.000 0.741 101 E HN 0.282 nan 8.360 nan 0.000 0.458 102 N N -0.905 117.648 118.700 -0.246 0.000 2.192 102 N HA -0.173 4.565 4.740 -0.003 0.000 0.188 102 N C 1.231 176.639 175.510 -0.169 0.000 1.013 102 N CA 1.257 54.183 53.050 -0.206 0.000 0.863 102 N CB -0.259 38.079 38.487 -0.248 0.000 0.990 102 N HN 0.157 nan 8.380 nan 0.000 0.430 103 F N 1.063 120.962 119.950 -0.085 0.000 2.216 103 F HA -0.016 4.510 4.527 -0.002 0.000 0.300 103 F C 2.154 177.914 175.800 -0.067 0.000 1.085 103 F CA 0.769 58.711 58.000 -0.096 0.000 1.326 103 F CB -0.400 38.524 39.000 -0.126 0.000 1.027 103 F HN -0.008 nan 8.300 nan 0.000 0.497 104 R N -0.088 120.473 120.500 0.101 0.000 2.090 104 R HA -0.024 4.315 4.340 -0.003 0.000 0.228 104 R C 2.207 178.511 176.300 0.007 0.000 1.110 104 R CA 0.904 57.036 56.100 0.054 0.000 0.973 104 R CB -0.563 29.755 30.300 0.029 0.000 0.869 104 R HN 0.305 nan 8.270 nan 0.000 0.440 105 L N 0.491 121.679 121.223 -0.059 0.000 2.027 105 L HA -0.183 4.155 4.340 -0.003 0.000 0.206 105 L C 2.411 179.230 176.870 -0.085 0.000 1.074 105 L CA 0.755 55.498 54.840 -0.162 0.000 0.745 105 L CB -0.474 41.366 42.059 -0.364 0.000 0.898 105 L HN 0.165 nan 8.230 nan 0.000 0.433 106 L N 0.441 121.647 121.223 -0.030 0.000 1.990 106 L HA -0.144 4.194 4.340 -0.003 0.000 0.213 106 L C 2.415 179.287 176.870 0.004 0.000 1.072 106 L CA 2.304 57.147 54.840 0.005 0.000 0.755 106 L CB -1.249 40.843 42.059 0.055 0.000 0.889 106 L HN 0.191 nan 8.230 nan 0.000 0.432 107 G N -0.679 108.143 108.800 0.036 0.000 2.574 107 G HA2 -0.414 3.544 3.960 -0.003 0.000 0.220 107 G HA3 -0.414 3.544 3.960 -0.003 0.000 0.220 107 G C 1.482 176.417 174.900 0.058 0.000 1.173 107 G CA 1.187 46.322 45.100 0.058 0.000 0.772 107 G HN 0.493 nan 8.290 nan 0.000 0.585 108 N N 0.136 118.868 118.700 0.053 0.000 2.120 108 N HA -0.083 4.656 4.740 -0.003 0.000 0.188 108 N C 2.310 177.855 175.510 0.057 0.000 1.024 108 N CA 1.078 54.168 53.050 0.066 0.000 0.852 108 N CB -0.582 37.942 38.487 0.061 0.000 1.003 108 N HN 0.208 nan 8.380 nan 0.000 0.424 109 V N 1.273 121.211 119.914 0.041 0.000 2.407 109 V HA -0.164 3.954 4.120 -0.003 0.000 0.248 109 V C 2.288 178.374 176.094 -0.015 0.000 1.055 109 V CA 0.971 63.292 62.300 0.034 0.000 1.049 109 V CB -0.472 31.378 31.823 0.045 0.000 0.662 109 V HN 0.226 nan 8.190 nan 0.000 0.455 110 L N -0.114 121.089 121.223 -0.034 0.000 2.046 110 L HA -0.085 4.253 4.340 -0.003 0.000 0.208 110 L C 2.356 179.185 176.870 -0.070 0.000 1.077 110 L CA 1.820 56.611 54.840 -0.080 0.000 0.747 110 L CB -0.672 41.298 42.059 -0.148 0.000 0.896 110 L HN 0.094 nan 8.230 nan 0.000 0.432 111 V N -0.859 119.058 119.914 0.006 0.000 2.392 111 V HA -0.381 3.737 4.120 -0.003 0.000 0.249 111 V C 2.683 178.739 176.094 -0.064 0.000 1.059 111 V CA 1.980 64.305 62.300 0.041 0.000 1.051 111 V CB -0.638 31.300 31.823 0.193 0.000 0.658 111 V HN 0.700 nan 8.190 nan 0.000 0.455 112 C N -1.124 118.162 119.300 -0.023 0.000 2.432 112 C HA -0.111 4.347 4.460 -0.003 0.000 0.277 112 C C 2.696 177.629 174.990 -0.095 0.000 1.249 112 C CA 1.012 60.006 59.018 -0.040 0.000 1.725 112 C CB -0.754 26.979 27.740 -0.012 0.000 2.028 112 C HN 0.449 nan 8.230 nan 0.000 0.477 113 V N 0.958 120.808 119.914 -0.106 0.000 2.261 113 V HA -0.240 3.879 4.120 -0.003 0.000 0.246 113 V C 2.380 178.358 176.094 -0.194 0.000 1.047 113 V CA 1.948 64.185 62.300 -0.106 0.000 1.015 113 V CB -0.725 31.019 31.823 -0.132 0.000 0.642 113 V HN 0.540 nan 8.190 nan 0.000 0.446 114 L N 0.075 121.110 121.223 -0.313 0.000 2.021 114 L HA -0.302 4.037 4.340 -0.003 0.000 0.215 114 L C 2.752 179.309 176.870 -0.520 0.000 1.074 114 L CA 2.040 56.634 54.840 -0.411 0.000 0.760 114 L CB -0.993 40.718 42.059 -0.580 0.000 0.889 114 L HN 0.423 nan 8.230 nan 0.000 0.433 115 A N -1.228 121.159 122.820 -0.723 0.000 1.908 115 A HA -0.290 4.029 4.320 -0.003 0.000 0.218 115 A C 2.242 179.775 177.584 -0.085 0.000 1.181 115 A CA 1.851 53.611 52.037 -0.462 0.000 0.627 115 A CB -1.042 17.841 19.000 -0.195 0.000 0.818 115 A HN 0.566 nan 8.150 nan 0.000 0.445 116 H N -1.599 117.383 119.070 -0.145 0.000 2.352 116 H HA -0.181 4.374 4.556 -0.002 0.000 0.299 116 H C 2.071 177.344 175.328 -0.091 0.000 1.097 116 H CA 1.934 57.937 56.048 -0.074 0.000 1.311 116 H CB -0.168 29.569 29.762 -0.042 0.000 1.377 116 H HN 0.718 nan 8.280 nan 0.000 0.504 117 H N -1.037 117.774 119.070 -0.432 0.000 2.326 117 H HA -0.099 4.455 4.556 -0.003 0.000 0.301 117 H C 1.700 176.681 175.328 -0.578 0.000 1.081 117 H CA 1.361 57.021 56.048 -0.647 0.000 1.334 117 H CB -0.052 29.126 29.762 -0.973 0.000 1.385 117 H HN 0.363 nan 8.280 nan 0.000 0.504 118 F N 0.394 120.344 119.950 -0.000 0.000 2.776 118 F HA 0.133 4.658 4.527 -0.003 0.000 0.300 118 F C 1.954 177.772 175.800 0.030 0.000 1.116 118 F CA 0.112 58.121 58.000 0.015 0.000 1.375 118 F CB 0.193 39.224 39.000 0.052 0.000 1.109 118 F HN 0.235 nan 8.300 nan 0.000 0.585 119 G N 1.987 110.865 108.800 0.131 0.000 2.661 119 G HA2 -0.493 3.465 3.960 -0.003 0.000 0.327 119 G HA3 -0.493 3.465 3.960 -0.003 0.000 0.327 119 G C 1.486 176.489 174.900 0.172 0.000 1.320 119 G CA 0.808 45.976 45.100 0.113 0.000 0.997 119 G HN 0.346 nan 8.290 nan 0.000 0.543 120 K N 1.513 121.989 120.400 0.127 0.000 2.286 120 K HA -0.143 4.175 4.320 -0.003 0.000 0.203 120 K C 2.136 178.823 176.600 0.146 0.000 1.045 120 K CA 2.485 58.845 56.287 0.122 0.000 0.935 120 K CB -0.398 32.150 32.500 0.080 0.000 0.737 120 K HN 0.749 nan 8.250 nan 0.000 0.460 121 E N -0.487 119.821 120.200 0.180 0.000 2.268 121 E HA -0.113 4.235 4.350 -0.003 0.000 0.195 121 E C -0.069 176.655 176.600 0.207 0.000 0.995 121 E CA 0.237 56.734 56.400 0.162 0.000 0.836 121 E CB -0.077 29.715 29.700 0.154 0.000 0.763 121 E HN 0.180 nan 8.360 nan 0.000 0.491 122 F N 2.523 122.530 119.950 0.095 0.000 2.661 122 F HA 0.024 4.549 4.527 -0.003 0.000 0.356 122 F C 0.521 176.366 175.800 0.075 0.000 1.244 122 F CA -0.348 57.704 58.000 0.086 0.000 1.290 122 F CB -0.604 38.467 39.000 0.118 0.000 1.677 122 F HN -0.223 nan 8.300 nan 0.000 0.649 123 T N 1.593 116.143 114.554 -0.007 0.000 2.856 123 T HA 0.155 4.503 4.350 -0.003 0.000 0.306 123 T C -1.472 173.166 174.700 -0.103 0.000 1.062 123 T CA -1.427 60.659 62.100 -0.023 0.000 1.083 123 T CB 1.141 70.001 68.868 -0.012 0.000 0.984 123 T HN 0.144 nan 8.240 nan 0.000 0.542 124 P HA -0.099 nan 4.420 nan 0.000 0.216 124 P C -1.415 175.836 177.300 -0.082 0.000 1.167 124 P CA 1.647 64.719 63.100 -0.046 0.000 0.914 124 P CB -1.347 30.349 31.700 -0.007 0.000 0.793 125 P HA -0.098 nan 4.420 nan 0.000 0.219 125 P C 1.583 178.829 177.300 -0.090 0.000 1.146 125 P CA 1.003 64.068 63.100 -0.058 0.000 0.808 125 P CB -0.385 31.293 31.700 -0.037 0.000 0.779 126 V N -0.306 119.514 119.914 -0.157 0.000 2.407 126 V HA -0.225 3.893 4.120 -0.003 0.000 0.245 126 V C 2.690 178.622 176.094 -0.269 0.000 1.041 126 V CA 1.691 63.880 62.300 -0.186 0.000 1.040 126 V CB -1.125 30.559 31.823 -0.230 0.000 0.671 126 V HN 0.178 nan 8.190 nan 0.000 0.455 127 Q N 0.375 119.829 119.800 -0.577 0.000 2.061 127 Q HA -0.253 4.085 4.340 -0.003 0.000 0.204 127 Q C 2.238 178.220 176.000 -0.031 0.000 0.984 127 Q CA 2.295 57.816 55.803 -0.470 0.000 0.846 127 Q CB -0.309 28.247 28.738 -0.303 0.000 0.902 127 Q HN 0.601 nan 8.270 nan 0.000 0.421 128 A N 0.871 123.662 122.820 -0.047 0.000 1.908 128 A HA -0.160 4.158 4.320 -0.003 0.000 0.218 128 A C 2.313 179.906 177.584 0.014 0.000 1.181 128 A CA 1.903 53.943 52.037 0.006 0.000 0.627 128 A CB -1.046 17.950 19.000 -0.006 0.000 0.818 128 A HN 0.604 nan 8.150 nan 0.000 0.445 129 A N -1.770 121.041 122.820 -0.016 0.000 1.933 129 A HA -0.073 4.245 4.320 -0.003 0.000 0.218 129 A C 2.092 179.626 177.584 -0.083 0.000 1.175 129 A CA 1.551 53.547 52.037 -0.067 0.000 0.628 129 A CB -0.744 18.181 19.000 -0.125 0.000 0.814 129 A HN 0.582 nan 8.150 nan 0.000 0.444 130 Y N 0.223 120.537 120.300 0.023 0.000 2.200 130 Y HA -0.204 4.344 4.550 -0.003 0.000 0.290 130 Y C 2.844 178.810 175.900 0.110 0.000 1.137 130 Y CA 1.812 59.978 58.100 0.110 0.000 1.163 130 Y CB -0.115 38.489 38.460 0.240 0.000 0.988 130 Y HN 0.321 nan 8.280 nan 0.000 0.518 131 Q N 0.518 120.456 119.800 0.229 0.000 2.135 131 Q HA -0.226 4.112 4.340 -0.003 0.000 0.204 131 Q C 2.010 178.070 176.000 0.099 0.000 0.981 131 Q CA 1.540 57.441 55.803 0.162 0.000 0.856 131 Q CB -0.319 28.492 28.738 0.122 0.000 0.902 131 Q HN 0.537 nan 8.270 nan 0.000 0.425 132 K N -0.048 120.384 120.400 0.052 0.000 2.025 132 K HA -0.080 4.238 4.320 -0.003 0.000 0.207 132 K C 2.250 178.846 176.600 -0.006 0.000 1.049 132 K CA 1.201 57.498 56.287 0.016 0.000 0.933 132 K CB -0.110 32.385 32.500 -0.009 0.000 0.714 132 K HN -0.018 nan 8.250 nan 0.000 0.438 133 V N 1.634 121.523 119.914 -0.042 0.000 2.343 133 V HA -0.226 3.892 4.120 -0.003 0.000 0.247 133 V C 2.391 178.483 176.094 -0.004 0.000 1.051 133 V CA 1.934 64.181 62.300 -0.089 0.000 1.036 133 V CB -0.472 31.223 31.823 -0.215 0.000 0.654 133 V HN 0.244 nan 8.190 nan 0.000 0.451 134 V N -0.930 119.068 119.914 0.139 0.000 2.515 134 V HA -0.120 3.998 4.120 -0.003 0.000 0.250 134 V C 2.460 178.605 176.094 0.085 0.000 1.058 134 V CA 1.753 64.170 62.300 0.195 0.000 1.064 134 V CB -1.416 30.559 31.823 0.253 0.000 0.675 134 V HN 0.384 nan 8.190 nan 0.000 0.461 135 A N 1.651 124.507 122.820 0.059 0.000 1.877 135 A HA 0.052 4.370 4.320 -0.003 0.000 0.216 135 A C 2.459 180.040 177.584 -0.006 0.000 1.186 135 A CA 2.066 54.122 52.037 0.031 0.000 0.620 135 A CB -1.623 17.397 19.000 0.032 0.000 0.822 135 A HN 0.686 nan 8.150 nan 0.000 0.443 136 G N -0.377 108.409 108.800 -0.023 0.000 2.529 136 G HA2 -0.232 3.726 3.960 -0.003 0.000 0.219 136 G HA3 -0.232 3.726 3.960 -0.003 0.000 0.219 136 G C 1.530 176.378 174.900 -0.086 0.000 1.177 136 G CA 1.497 46.568 45.100 -0.050 0.000 0.773 136 G HN 0.359 nan 8.290 nan 0.000 0.573 137 V N 1.390 121.228 119.914 -0.127 0.000 2.407 137 V HA -0.114 4.005 4.120 -0.003 0.000 0.248 137 V C 3.270 179.182 176.094 -0.302 0.000 1.055 137 V CA 2.043 64.187 62.300 -0.261 0.000 1.049 137 V CB -0.705 30.948 31.823 -0.282 0.000 0.662 137 V HN 0.523 nan 8.190 nan 0.000 0.455 138 A N 0.200 122.927 122.820 -0.154 0.000 1.897 138 A HA -0.209 4.109 4.320 -0.003 0.000 0.215 138 A C 2.039 179.570 177.584 -0.088 0.000 1.181 138 A CA 1.903 53.866 52.037 -0.123 0.000 0.620 138 A CB -0.746 18.279 19.000 0.040 0.000 0.821 138 A HN 0.677 nan 8.150 nan 0.000 0.443 139 N N 0.319 118.992 118.700 -0.045 0.000 2.104 139 N HA -0.134 4.604 4.740 -0.003 0.000 0.190 139 N C 1.920 177.425 175.510 -0.007 0.000 1.024 139 N CA 1.029 54.075 53.050 -0.006 0.000 0.853 139 N CB -0.238 38.251 38.487 0.004 0.000 1.008 139 N HN 0.505 nan 8.380 nan 0.000 0.424 140 A N 1.057 123.832 122.820 -0.075 0.000 1.969 140 A HA -0.030 4.288 4.320 -0.003 0.000 0.218 140 A C 2.112 179.678 177.584 -0.029 0.000 1.169 140 A CA 0.889 52.902 52.037 -0.041 0.000 0.635 140 A CB -0.482 18.510 19.000 -0.013 0.000 0.810 140 A HN 0.168 nan 8.150 nan 0.000 0.445 141 L N -1.005 120.042 121.223 -0.292 0.000 2.217 141 L HA -0.063 4.275 4.340 -0.003 0.000 0.211 141 L C 2.743 179.603 176.870 -0.017 0.000 1.107 141 L CA 0.850 55.438 54.840 -0.419 0.000 0.783 141 L CB -0.158 41.137 42.059 -1.273 0.000 0.919 141 L HN 0.405 nan 8.230 nan 0.000 0.442 142 A N -0.923 121.942 122.820 0.075 0.000 2.169 142 A HA -0.155 4.164 4.320 -0.003 0.000 0.212 142 A C 1.966 179.753 177.584 0.338 0.000 1.153 142 A CA 0.899 53.069 52.037 0.221 0.000 0.756 142 A CB -0.788 18.266 19.000 0.091 0.000 0.813 142 A HN 0.664 nan 8.150 nan 0.000 0.471 143 H N -0.733 118.444 119.070 0.179 0.000 2.389 143 H HA 0.085 4.640 4.556 -0.003 0.000 0.299 143 H C 1.187 176.627 175.328 0.186 0.000 1.081 143 H CA 1.594 57.733 56.048 0.152 0.000 1.345 143 H CB 0.079 29.895 29.762 0.090 0.000 1.393 143 H HN 0.129 nan 8.280 nan 0.000 0.520 144 K N 0.743 120.949 120.400 -0.324 0.000 2.458 144 K HA 0.008 4.327 4.320 -0.003 0.000 0.194 144 K C -0.657 175.960 176.600 0.027 0.000 1.024 144 K CA -0.136 55.959 56.287 -0.320 0.000 1.108 144 K CB -0.256 32.060 32.500 -0.307 0.000 0.846 144 K HN 0.399 nan 8.250 nan 0.000 0.518 145 Y N 1.572 121.894 120.300 0.037 0.000 2.511 145 Y HA -0.067 4.481 4.550 -0.003 0.000 0.332 145 Y C 1.176 177.137 175.900 0.101 0.000 1.177 145 Y CA 0.331 58.474 58.100 0.072 0.000 1.422 145 Y CB 0.427 38.923 38.460 0.060 0.000 1.271 145 Y HN 0.288 nan 8.280 nan 0.000 0.550 146 H N 0.000 119.143 119.070 0.121 0.000 2.539 146 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 146 H CA 0.000 56.092 56.048 0.073 0.000 1.023 146 H CB 0.000 29.772 29.762 0.016 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496