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 1z4e_1_A DATA FIRST_RESID 4 DATA SEQUENCE HVTIREATEG DLEQMVHMLA DDVLGRKRER YEKPLPVSYV RAFKEIKKDK DATA SEQUENCE NNELIVACNG EEIVGMLQVT FTPYLTYQGS WRATIEGVRT HSAARGQGIG DATA SEQUENCE SQLVCWAIER AKERGCHLIQ LTTDKQRPDA LRFYEQLGFK ASHEGLKMHF 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.324 175.328 -0.007 0.000 0.993 4 H CA 0.000 56.049 56.048 0.001 0.000 1.023 4 H CB 0.000 29.763 29.762 0.001 0.000 1.292 5 V N 2.330 122.050 119.914 -0.324 0.000 3.001 5 V HA 0.757 4.873 4.120 -0.007 0.000 0.314 5 V C -0.284 175.652 176.094 -0.264 0.000 1.099 5 V CA -0.678 61.513 62.300 -0.182 0.000 0.989 5 V CB 1.961 33.719 31.823 -0.108 0.000 1.040 5 V HN 0.678 nan 8.190 nan 0.000 0.434 6 T N 3.844 118.323 114.554 -0.126 0.000 2.794 6 T HA 0.712 5.058 4.350 -0.007 0.000 0.280 6 T C -0.340 174.250 174.700 -0.183 0.000 0.987 6 T CA -0.029 62.005 62.100 -0.110 0.000 0.993 6 T CB 0.728 69.580 68.868 -0.027 0.000 0.939 6 T HN 0.622 nan 8.240 nan 0.000 0.449 7 I N 4.658 125.056 120.570 -0.287 0.000 2.433 7 I HA 0.661 4.827 4.170 -0.007 0.000 0.292 7 I C 0.169 175.926 176.117 -0.600 0.000 1.001 7 I CA -0.881 60.079 61.300 -0.566 0.000 1.119 7 I CB 1.477 38.883 38.000 -0.991 0.000 1.289 7 I HN 0.632 nan 8.210 nan 0.000 0.438 8 R N 3.370 123.559 120.500 -0.519 0.000 2.741 8 R HA 0.485 4.821 4.340 -0.007 0.000 0.274 8 R C -1.416 174.775 176.300 -0.183 0.000 1.029 8 R CA -1.058 54.876 56.100 -0.277 0.000 0.880 8 R CB 1.213 31.461 30.300 -0.086 0.000 1.264 8 R HN 0.360 nan 8.270 nan 0.000 0.465 9 E N 0.495 120.694 120.200 -0.002 0.000 2.398 9 E HA 0.307 4.652 4.350 -0.007 0.000 0.263 9 E C -0.162 176.474 176.600 0.060 0.000 1.046 9 E CA -0.101 56.335 56.400 0.060 0.000 0.908 9 E CB 1.065 30.836 29.700 0.119 0.000 0.963 9 E HN 0.549 nan 8.360 nan 0.000 0.431 10 A N 2.275 125.155 122.820 0.098 0.000 2.332 10 A HA 0.384 4.700 4.320 -0.007 0.000 0.258 10 A C 0.342 178.079 177.584 0.255 0.000 1.087 10 A CA -0.180 51.950 52.037 0.154 0.000 0.802 10 A CB 0.562 19.690 19.000 0.214 0.000 1.042 10 A HN 0.663 nan 8.150 nan 0.000 0.489 11 T N -1.729 112.956 114.554 0.218 0.000 2.858 11 T HA 0.521 4.867 4.350 -0.007 0.000 0.285 11 T C 0.439 175.151 174.700 0.019 0.000 1.052 11 T CA -0.298 61.950 62.100 0.248 0.000 1.009 11 T CB 0.913 69.852 68.868 0.118 0.000 1.241 11 T HN 0.440 nan 8.240 nan 0.000 0.542 12 E N 0.512 120.649 120.200 -0.105 0.000 2.160 12 E HA 0.068 4.414 4.350 -0.007 0.000 0.195 12 E C 2.164 178.608 176.600 -0.258 0.000 0.991 12 E CA 1.604 57.758 56.400 -0.410 0.000 0.810 12 E CB -0.848 28.731 29.700 -0.201 0.000 0.742 12 E HN 0.832 nan 8.360 nan 0.000 0.466 13 G N 0.546 109.275 108.800 -0.119 0.000 2.509 13 G HA2 -0.209 3.746 3.960 -0.007 0.000 0.218 13 G HA3 -0.209 3.746 3.960 -0.007 0.000 0.218 13 G C 0.833 175.685 174.900 -0.079 0.000 1.124 13 G CA 0.830 45.882 45.100 -0.080 0.000 0.776 13 G HN 0.163 nan 8.290 nan 0.000 0.547 14 D N -0.265 120.081 120.400 -0.091 0.000 2.367 14 D HA 0.038 4.674 4.640 -0.007 0.000 0.207 14 D C 2.240 178.485 176.300 -0.091 0.000 1.034 14 D CA -0.288 53.676 54.000 -0.061 0.000 0.861 14 D CB 0.261 41.052 40.800 -0.014 0.000 0.943 14 D HN 0.191 nan 8.370 nan 0.000 0.515 15 L N 1.844 122.954 121.223 -0.188 0.000 2.013 15 L HA -0.191 4.145 4.340 -0.007 0.000 0.212 15 L C 2.155 178.958 176.870 -0.111 0.000 1.073 15 L CA 1.823 56.540 54.840 -0.204 0.000 0.753 15 L CB -0.412 41.432 42.059 -0.360 0.000 0.890 15 L HN -0.083 nan 8.230 nan 0.000 0.432 16 E N -0.573 119.581 120.200 -0.076 0.000 2.058 16 E HA -0.273 4.073 4.350 -0.007 0.000 0.194 16 E C 2.064 178.688 176.600 0.039 0.000 0.997 16 E CA 1.856 58.260 56.400 0.007 0.000 0.801 16 E CB -0.126 29.578 29.700 0.007 0.000 0.746 16 E HN 0.708 nan 8.360 nan 0.000 0.450 17 Q N -0.552 119.241 119.800 -0.012 0.000 2.119 17 Q HA -0.069 4.267 4.340 -0.007 0.000 0.201 17 Q C 2.422 178.403 176.000 -0.032 0.000 0.972 17 Q CA 1.344 57.136 55.803 -0.018 0.000 0.847 17 Q CB -0.053 28.676 28.738 -0.016 0.000 0.903 17 Q HN 0.350 nan 8.270 nan 0.000 0.433 18 M N -0.148 119.427 119.600 -0.042 0.000 2.086 18 M HA -0.167 4.309 4.480 -0.007 0.000 0.261 18 M C 2.246 178.486 176.300 -0.100 0.000 1.067 18 M CA 1.178 56.446 55.300 -0.052 0.000 1.116 18 M CB -0.229 32.360 32.600 -0.018 0.000 1.348 18 M HN 0.074 nan 8.290 nan 0.000 0.407 19 V N -0.563 119.268 119.914 -0.139 0.000 2.343 19 V HA -0.296 3.819 4.120 -0.007 0.000 0.247 19 V C 2.243 178.250 176.094 -0.145 0.000 1.051 19 V CA 2.283 64.432 62.300 -0.252 0.000 1.036 19 V CB -1.056 30.545 31.823 -0.370 0.000 0.654 19 V HN 0.470 nan 8.190 nan 0.000 0.451 20 H N -0.398 118.495 119.070 -0.295 0.000 2.353 20 H HA -0.190 4.362 4.556 -0.007 0.000 0.300 20 H C 2.204 177.285 175.328 -0.412 0.000 1.090 20 H CA 2.464 58.101 56.048 -0.684 0.000 1.327 20 H CB -0.136 29.141 29.762 -0.808 0.000 1.383 20 H HN 0.326 nan 8.280 nan 0.000 0.508 21 M N -0.564 118.863 119.600 -0.289 0.000 2.117 21 M HA -0.139 4.337 4.480 -0.007 0.000 0.262 21 M C 1.844 178.002 176.300 -0.237 0.000 1.065 21 M CA 1.499 56.628 55.300 -0.285 0.000 1.114 21 M CB -0.022 32.473 32.600 -0.176 0.000 1.361 21 M HN 0.349 nan 8.290 nan 0.000 0.408 22 L N -0.226 120.895 121.223 -0.170 0.000 2.017 22 L HA -0.172 4.164 4.340 -0.007 0.000 0.208 22 L C 2.664 179.471 176.870 -0.105 0.000 1.073 22 L CA 1.329 56.109 54.840 -0.100 0.000 0.745 22 L CB -0.959 41.076 42.059 -0.040 0.000 0.894 22 L HN 0.385 nan 8.230 nan 0.000 0.432 23 A N -0.802 121.931 122.820 -0.145 0.000 2.067 23 A HA -0.221 4.094 4.320 -0.007 0.000 0.219 23 A C 1.804 179.272 177.584 -0.193 0.000 1.158 23 A CA 1.795 53.765 52.037 -0.111 0.000 0.661 23 A CB -0.454 18.518 19.000 -0.047 0.000 0.801 23 A HN 0.354 nan 8.150 nan 0.000 0.452 24 D N -0.276 119.928 120.400 -0.325 0.000 2.347 24 D HA 0.034 4.670 4.640 -0.007 0.000 0.213 24 D C 0.356 176.539 176.300 -0.195 0.000 0.985 24 D CA 0.190 53.998 54.000 -0.319 0.000 0.879 24 D CB -0.080 40.435 40.800 -0.474 0.000 0.919 24 D HN 0.507 nan 8.370 nan 0.000 0.526 25 D N -1.159 119.147 120.400 -0.156 0.000 2.443 25 D HA -0.066 4.570 4.640 -0.007 0.000 0.239 25 D C 1.419 177.672 176.300 -0.077 0.000 1.136 25 D CA -0.108 53.829 54.000 -0.106 0.000 0.879 25 D CB 1.262 42.014 40.800 -0.080 0.000 1.195 25 D HN -0.209 nan 8.370 nan 0.000 0.443 26 V N 3.623 123.498 119.914 -0.065 0.000 2.380 26 V HA -0.250 3.865 4.120 -0.007 0.000 0.251 26 V C 2.016 178.087 176.094 -0.037 0.000 1.063 26 V CA 1.632 63.903 62.300 -0.048 0.000 1.055 26 V CB -0.643 31.156 31.823 -0.041 0.000 0.657 26 V HN 0.616 nan 8.190 nan 0.000 0.455 27 L N -0.365 120.838 121.223 -0.034 0.000 2.316 27 L HA 0.219 4.554 4.340 -0.007 0.000 0.207 27 L C 2.618 179.478 176.870 -0.017 0.000 1.070 27 L CA 1.076 55.902 54.840 -0.023 0.000 0.820 27 L CB -1.001 41.047 42.059 -0.018 0.000 0.992 27 L HN 0.397 nan 8.230 nan 0.000 0.466 28 G N 0.139 108.928 108.800 -0.019 0.000 2.448 28 G HA2 -0.267 3.689 3.960 -0.007 0.000 0.219 28 G HA3 -0.267 3.689 3.960 -0.007 0.000 0.219 28 G C 1.666 176.565 174.900 -0.002 0.000 1.127 28 G CA 0.457 45.554 45.100 -0.004 0.000 0.766 28 G HN 0.214 nan 8.290 nan 0.000 0.552 29 R N 0.296 120.781 120.500 -0.024 0.000 2.139 29 R HA -0.085 4.251 4.340 -0.007 0.000 0.243 29 R C 1.911 178.211 176.300 0.000 0.000 1.145 29 R CA 1.272 57.359 56.100 -0.021 0.000 0.976 29 R CB 0.022 30.300 30.300 -0.037 0.000 0.866 29 R HN 0.117 nan 8.270 nan 0.000 0.449 30 K N -0.401 119.998 120.400 -0.002 0.000 2.400 30 K HA 0.053 4.369 4.320 -0.007 0.000 0.194 30 K C 1.455 178.060 176.600 0.009 0.000 1.033 30 K CA 0.499 56.785 56.287 -0.001 0.000 1.021 30 K CB 0.445 32.936 32.500 -0.015 0.000 0.808 30 K HN 0.167 nan 8.250 nan 0.000 0.505 31 R N 0.299 120.813 120.500 0.022 0.000 2.369 31 R HA 0.166 4.502 4.340 -0.007 0.000 0.210 31 R C 0.430 176.771 176.300 0.069 0.000 0.881 31 R CA 0.206 56.328 56.100 0.037 0.000 1.031 31 R CB 0.637 30.960 30.300 0.040 0.000 1.184 31 R HN 0.108 nan 8.270 nan 0.000 0.581 32 E N 1.260 121.518 120.200 0.097 0.000 2.292 32 E HA 0.270 4.615 4.350 -0.007 0.000 0.258 32 E C -0.352 176.362 176.600 0.189 0.000 1.115 32 E CA -0.527 55.985 56.400 0.188 0.000 0.929 32 E CB 1.486 31.304 29.700 0.197 0.000 1.161 32 E HN -0.143 nan 8.360 nan 0.000 0.453 33 R N 1.501 122.188 120.500 0.310 0.000 2.680 33 R HA 0.133 4.469 4.340 -0.007 0.000 0.278 33 R C -1.592 174.888 176.300 0.299 0.000 1.582 33 R CA -0.434 55.813 56.100 0.245 0.000 1.177 33 R CB 0.244 30.648 30.300 0.173 0.000 1.232 33 R HN 0.489 nan 8.270 nan 0.000 0.528 34 Y N 4.506 124.864 120.300 0.096 0.000 2.327 34 Y HA 0.293 4.838 4.550 -0.007 0.000 0.336 34 Y C -0.624 175.314 175.900 0.063 0.000 1.035 34 Y CA 0.026 58.158 58.100 0.053 0.000 1.165 34 Y CB 0.767 39.251 38.460 0.041 0.000 1.181 34 Y HN 0.646 nan 8.280 nan 0.000 0.494 35 E N 3.581 123.375 120.200 -0.676 0.000 2.422 35 E HA 0.418 4.763 4.350 -0.007 0.000 0.280 35 E C -2.020 174.266 176.600 -0.523 0.000 1.091 35 E CA -1.340 54.738 56.400 -0.537 0.000 0.849 35 E CB 1.453 31.041 29.700 -0.186 0.000 1.353 35 E HN 0.538 nan 8.360 nan 0.000 0.449 36 K N 1.823 122.022 120.400 -0.335 0.000 2.413 36 K HA 0.431 4.747 4.320 -0.007 0.000 0.257 36 K C -2.199 174.328 176.600 -0.121 0.000 0.946 36 K CA -1.699 54.458 56.287 -0.216 0.000 0.823 36 K CB 1.635 34.030 32.500 -0.176 0.000 1.109 36 K HN 0.470 nan 8.250 nan 0.000 0.427 37 P HA 0.117 nan 4.420 nan 0.000 0.272 37 P C -0.446 176.802 177.300 -0.087 0.000 1.230 37 P CA -0.454 62.598 63.100 -0.079 0.000 0.788 37 P CB 0.732 32.406 31.700 -0.044 0.000 0.949 38 L N 1.966 123.148 121.223 -0.069 0.000 2.456 38 L HA 0.170 4.506 4.340 -0.007 0.000 0.272 38 L C -1.826 175.082 176.870 0.063 0.000 1.189 38 L CA -1.772 53.055 54.840 -0.022 0.000 0.846 38 L CB -0.536 41.519 42.059 -0.007 0.000 1.111 38 L HN 0.282 nan 8.230 nan 0.000 0.475 39 P HA -0.052 nan 4.420 nan 0.000 0.268 39 P C 0.856 178.229 177.300 0.122 0.000 1.204 39 P CA -0.271 62.905 63.100 0.126 0.000 0.768 39 P CB 0.738 32.524 31.700 0.143 0.000 0.842 40 V N 1.390 121.336 119.914 0.054 0.000 2.688 40 V HA -0.245 3.871 4.120 -0.007 0.000 0.256 40 V C 1.859 177.978 176.094 0.040 0.000 1.084 40 V CA 2.095 64.425 62.300 0.050 0.000 1.103 40 V CB -1.822 30.017 31.823 0.027 0.000 0.688 40 V HN 0.592 nan 8.190 nan 0.000 0.480 41 S N -0.029 115.657 115.700 -0.024 0.000 2.383 41 S HA -0.256 4.210 4.470 -0.007 0.000 0.229 41 S C 1.884 176.442 174.600 -0.071 0.000 1.030 41 S CA 1.823 59.967 58.200 -0.093 0.000 1.002 41 S CB -1.048 62.024 63.200 -0.212 0.000 0.829 41 S HN 0.640 nan 8.310 nan 0.000 0.467 42 Y N 1.737 122.070 120.300 0.054 0.000 2.263 42 Y HA 0.061 4.607 4.550 -0.006 0.000 0.292 42 Y C 2.760 178.726 175.900 0.110 0.000 1.130 42 Y CA 0.503 58.649 58.100 0.078 0.000 1.179 42 Y CB -0.731 37.769 38.460 0.066 0.000 0.998 42 Y HN 0.134 nan 8.280 nan 0.000 0.532 43 V N -0.042 120.011 119.914 0.232 0.000 2.307 43 V HA -0.279 3.837 4.120 -0.007 0.000 0.245 43 V C 2.259 178.468 176.094 0.192 0.000 1.045 43 V CA 1.845 64.257 62.300 0.186 0.000 1.024 43 V CB -0.525 31.364 31.823 0.110 0.000 0.651 43 V HN 0.292 nan 8.190 nan 0.000 0.449 44 R N 0.180 120.756 120.500 0.125 0.000 2.096 44 R HA -0.119 4.216 4.340 -0.007 0.000 0.235 44 R C 2.423 178.784 176.300 0.101 0.000 1.127 44 R CA 1.499 57.655 56.100 0.094 0.000 0.968 44 R CB -0.578 29.752 30.300 0.050 0.000 0.861 44 R HN 0.545 nan 8.270 nan 0.000 0.440 45 A N 0.582 123.471 122.820 0.116 0.000 1.898 45 A HA -0.176 4.139 4.320 -0.007 0.000 0.216 45 A C 1.956 179.615 177.584 0.124 0.000 1.181 45 A CA 0.996 53.095 52.037 0.103 0.000 0.620 45 A CB -0.626 18.441 19.000 0.111 0.000 0.819 45 A HN 0.355 nan 8.150 nan 0.000 0.442 46 F N 0.900 120.895 119.950 0.076 0.000 2.126 46 F HA -0.190 4.333 4.527 -0.006 0.000 0.299 46 F C 2.182 178.013 175.800 0.053 0.000 1.096 46 F CA 2.237 60.278 58.000 0.068 0.000 1.255 46 F CB -0.120 38.924 39.000 0.073 0.000 0.997 46 F HN 0.128 nan 8.300 nan 0.000 0.479 47 K N -0.171 120.329 120.400 0.166 0.000 2.057 47 K HA -0.168 4.147 4.320 -0.007 0.000 0.207 47 K C 1.975 178.558 176.600 -0.028 0.000 1.049 47 K CA 1.517 57.849 56.287 0.074 0.000 0.931 47 K CB -0.257 32.316 32.500 0.121 0.000 0.714 47 K HN 0.259 nan 8.250 nan 0.000 0.440 48 E N 0.938 121.130 120.200 -0.013 0.000 2.077 48 E HA -0.147 4.199 4.350 -0.007 0.000 0.193 48 E C 2.099 178.660 176.600 -0.065 0.000 0.989 48 E CA 1.015 57.401 56.400 -0.024 0.000 0.800 48 E CB -0.207 29.490 29.700 -0.004 0.000 0.746 48 E HN 0.356 nan 8.360 nan 0.000 0.452 49 I N 1.141 121.642 120.570 -0.116 0.000 2.179 49 I HA -0.263 3.903 4.170 -0.007 0.000 0.242 49 I C 2.678 178.680 176.117 -0.193 0.000 1.088 49 I CA 1.130 62.340 61.300 -0.150 0.000 1.357 49 I CB -0.242 37.641 38.000 -0.195 0.000 1.051 49 I HN 0.052 nan 8.210 nan 0.000 0.409 50 K N 2.043 122.250 120.400 -0.322 0.000 2.063 50 K HA -0.239 4.077 4.320 -0.007 0.000 0.208 50 K C 2.134 178.673 176.600 -0.101 0.000 1.048 50 K CA 1.930 58.057 56.287 -0.267 0.000 0.928 50 K CB -0.068 32.241 32.500 -0.317 0.000 0.713 50 K HN 0.360 nan 8.250 nan 0.000 0.442 51 K N -0.178 120.182 120.400 -0.066 0.000 2.365 51 K HA -0.089 4.227 4.320 -0.007 0.000 0.199 51 K C 0.209 176.806 176.600 -0.005 0.000 1.045 51 K CA 0.969 57.244 56.287 -0.020 0.000 0.962 51 K CB 0.039 32.535 32.500 -0.007 0.000 0.759 51 K HN -0.032 nan 8.250 nan 0.000 0.469 52 D N 1.862 122.256 120.400 -0.010 0.000 2.359 52 D HA 0.117 4.753 4.640 -0.007 0.000 0.230 52 D C 0.021 176.347 176.300 0.043 0.000 1.118 52 D CA -0.246 53.765 54.000 0.019 0.000 0.844 52 D CB 1.383 42.191 40.800 0.014 0.000 1.059 52 D HN 0.048 nan 8.370 nan 0.000 0.493 53 K N 2.209 122.647 120.400 0.063 0.000 2.360 53 K HA -0.073 4.243 4.320 -0.007 0.000 0.201 53 K C 0.689 177.389 176.600 0.167 0.000 1.046 53 K CA 0.787 57.126 56.287 0.087 0.000 0.945 53 K CB 0.122 32.658 32.500 0.062 0.000 0.750 53 K HN 0.438 nan 8.250 nan 0.000 0.464 54 N N 0.523 119.345 118.700 0.204 0.000 2.268 54 N HA -0.011 4.725 4.740 -0.007 0.000 0.204 54 N C -0.556 175.104 175.510 0.251 0.000 1.124 54 N CA -0.206 53.066 53.050 0.370 0.000 0.838 54 N CB 0.321 39.041 38.487 0.388 0.000 0.994 54 N HN -0.009 nan 8.380 nan 0.000 0.489 55 N N 1.432 120.207 118.700 0.126 0.000 2.461 55 N HA 0.216 4.952 4.740 -0.007 0.000 0.284 55 N C -1.693 173.828 175.510 0.018 0.000 1.049 55 N CA -0.218 52.842 53.050 0.015 0.000 0.889 55 N CB 0.965 39.448 38.487 -0.007 0.000 1.365 55 N HN 0.045 nan 8.380 nan 0.000 0.499 56 E N 1.939 122.141 120.200 0.004 0.000 2.317 56 E HA 0.457 4.802 4.350 -0.007 0.000 0.270 56 E C -0.763 175.854 176.600 0.030 0.000 0.885 56 E CA -0.807 55.619 56.400 0.044 0.000 0.760 56 E CB 2.426 32.223 29.700 0.162 0.000 1.227 56 E HN 0.320 nan 8.360 nan 0.000 0.434 57 L N 2.994 124.237 121.223 0.033 0.000 2.287 57 L HA 0.453 4.788 4.340 -0.007 0.000 0.287 57 L C -0.838 176.076 176.870 0.073 0.000 1.022 57 L CA -0.830 54.045 54.840 0.057 0.000 0.814 57 L CB 0.811 42.921 42.059 0.086 0.000 1.217 57 L HN 0.344 nan 8.230 nan 0.000 0.420 58 I N 4.567 125.171 120.570 0.056 0.000 2.474 58 I HA 0.501 4.667 4.170 -0.007 0.000 0.294 58 I C -0.030 176.056 176.117 -0.051 0.000 1.005 58 I CA -0.746 60.550 61.300 -0.008 0.000 1.113 58 I CB 1.923 39.935 38.000 0.021 0.000 1.289 58 I HN 0.221 nan 8.210 nan 0.000 0.436 59 V N 2.038 121.885 119.914 -0.111 0.000 2.769 59 V HA 0.974 5.089 4.120 -0.007 0.000 0.312 59 V C -0.117 175.880 176.094 -0.161 0.000 1.061 59 V CA -0.871 61.373 62.300 -0.093 0.000 0.931 59 V CB 1.651 33.448 31.823 -0.043 0.000 1.010 59 V HN 0.839 nan 8.190 nan 0.000 0.433 60 A N 2.490 125.241 122.820 -0.115 0.000 2.276 60 A HA 0.795 5.110 4.320 -0.007 0.000 0.316 60 A C -0.167 177.372 177.584 -0.074 0.000 1.229 60 A CA -0.360 51.604 52.037 -0.122 0.000 0.851 60 A CB 0.471 19.421 19.000 -0.083 0.000 1.165 60 A HN 1.184 nan 8.150 nan 0.000 0.513 61 C N 1.538 120.794 119.300 -0.075 0.000 2.561 61 C HA 0.639 5.095 4.460 -0.007 0.000 0.319 61 C C 0.387 175.369 174.990 -0.013 0.000 1.198 61 C CA -0.779 58.218 59.018 -0.036 0.000 1.665 61 C CB 1.379 29.098 27.740 -0.034 0.000 2.258 61 C HN 0.934 nan 8.230 nan 0.000 0.493 62 N N 0.597 119.296 118.700 -0.002 0.000 2.976 62 N HA 0.490 5.225 4.740 -0.007 0.000 0.255 62 N C 0.539 176.054 175.510 0.008 0.000 1.312 62 N CA 1.149 54.206 53.050 0.012 0.000 0.897 62 N CB 0.038 38.518 38.487 -0.011 0.000 1.184 62 N HN 1.197 nan 8.380 nan 0.000 0.497 63 G N 1.959 110.770 108.800 0.018 0.000 2.531 63 G HA2 -0.319 3.637 3.960 -0.007 0.000 0.274 63 G HA3 -0.319 3.637 3.960 -0.007 0.000 0.274 63 G C 0.546 175.447 174.900 0.002 0.000 1.159 63 G CA 0.286 45.392 45.100 0.009 0.000 0.969 63 G HN 0.496 nan 8.290 nan 0.000 0.554 64 E N 1.374 121.573 120.200 -0.001 0.000 2.435 64 E HA 0.117 4.463 4.350 -0.007 0.000 0.195 64 E C 1.081 177.680 176.600 -0.002 0.000 1.029 64 E CA 0.448 56.846 56.400 -0.003 0.000 0.865 64 E CB 0.214 29.911 29.700 -0.005 0.000 0.833 64 E HN 0.525 nan 8.360 nan 0.000 0.510 65 E N 1.829 122.028 120.200 -0.001 0.000 2.223 65 E HA 0.044 4.390 4.350 -0.007 0.000 0.282 65 E C -0.468 176.142 176.600 0.017 0.000 1.046 65 E CA -0.467 55.938 56.400 0.008 0.000 0.857 65 E CB 0.488 30.183 29.700 -0.010 0.000 1.055 65 E HN -0.048 nan 8.360 nan 0.000 0.409 66 I N 6.467 127.059 120.570 0.036 0.000 2.396 66 I HA -0.036 4.130 4.170 -0.007 0.000 0.289 66 I C 1.094 177.264 176.117 0.088 0.000 1.056 66 I CA 0.092 61.412 61.300 0.034 0.000 1.365 66 I CB 0.955 38.967 38.000 0.019 0.000 1.407 66 I HN 0.536 nan 8.210 nan 0.000 0.509 67 V N 3.231 123.177 119.914 0.053 0.000 3.528 67 V HA 0.681 4.797 4.120 -0.007 0.000 0.294 67 V C 0.517 176.646 176.094 0.060 0.000 1.404 67 V CA 0.192 62.544 62.300 0.087 0.000 1.065 67 V CB 0.280 32.108 31.823 0.008 0.000 0.904 67 V HN 0.799 nan 8.190 nan 0.000 0.435 68 G N 0.859 109.669 108.800 0.017 0.000 2.579 68 G HA2 0.674 4.630 3.960 -0.007 0.000 0.292 68 G HA3 0.674 4.630 3.960 -0.007 0.000 0.292 68 G C -1.359 173.531 174.900 -0.017 0.000 1.484 68 G CA -0.372 44.725 45.100 -0.006 0.000 0.813 68 G HN 0.745 nan 8.290 nan 0.000 0.515 69 M N -0.300 119.292 119.600 -0.013 0.000 2.682 69 M HA 0.894 5.370 4.480 -0.007 0.000 0.272 69 M C -1.928 174.381 176.300 0.015 0.000 1.232 69 M CA -1.058 54.240 55.300 -0.003 0.000 0.849 69 M CB 2.500 35.100 32.600 -0.000 0.000 1.695 69 M HN 1.413 nan 8.290 nan 0.000 0.481 70 L N -0.978 120.264 121.223 0.031 0.000 2.869 70 L HA 0.667 5.003 4.340 -0.007 0.000 0.265 70 L C -1.739 175.158 176.870 0.046 0.000 1.011 70 L CA -0.445 54.423 54.840 0.046 0.000 0.913 70 L CB 1.882 43.988 42.059 0.078 0.000 1.490 70 L HN 1.019 nan 8.230 nan 0.000 0.410 71 Q N 0.495 120.313 119.800 0.030 0.000 2.342 71 Q HA 0.861 5.196 4.340 -0.007 0.000 0.267 71 Q C -1.912 174.073 176.000 -0.025 0.000 1.038 71 Q CA -0.915 54.894 55.803 0.010 0.000 0.832 71 Q CB 2.781 31.520 28.738 0.002 0.000 1.323 71 Q HN 0.832 nan 8.270 nan 0.000 0.448 72 V N 2.747 122.614 119.914 -0.079 0.000 2.760 72 V HA 0.698 4.814 4.120 -0.007 0.000 0.309 72 V C -1.228 174.611 176.094 -0.424 0.000 1.077 72 V CA -0.126 62.041 62.300 -0.222 0.000 0.910 72 V CB 2.287 33.993 31.823 -0.196 0.000 1.008 72 V HN 0.956 nan 8.190 nan 0.000 0.424 73 T N 3.524 117.803 114.554 -0.457 0.000 2.848 73 T HA 0.715 5.061 4.350 -0.007 0.000 0.285 73 T C -1.056 173.393 174.700 -0.418 0.000 0.995 73 T CA -0.367 61.501 62.100 -0.386 0.000 0.970 73 T CB 1.098 69.881 68.868 -0.142 0.000 0.976 73 T HN 0.356 nan 8.240 nan 0.000 0.441 74 F N 1.895 121.945 119.950 0.165 0.000 2.404 74 F HA 0.620 5.142 4.527 -0.008 0.000 0.354 74 F C 0.755 176.715 175.800 0.266 0.000 1.122 74 F CA -0.616 57.558 58.000 0.289 0.000 1.080 74 F CB 1.880 41.077 39.000 0.328 0.000 1.131 74 F HN 0.621 nan 8.300 nan 0.000 0.471 75 T N 4.611 119.299 114.554 0.222 0.000 2.912 75 T HA 0.456 4.802 4.350 -0.007 0.000 0.299 75 T C -2.947 171.189 174.700 -0.940 0.000 1.052 75 T CA -1.584 60.263 62.100 -0.422 0.000 0.996 75 T CB 2.629 71.255 68.868 -0.403 0.000 1.070 75 T HN 0.188 nan 8.240 nan 0.000 0.465 76 P HA 0.529 nan 4.420 nan 0.000 0.286 76 P C -1.598 175.130 177.300 -0.953 0.000 1.261 76 P CA -0.496 61.729 63.100 -1.459 0.000 0.821 76 P CB 0.906 31.719 31.700 -1.478 0.000 1.013 77 Y N -0.441 119.685 120.300 -0.290 0.000 2.609 77 Y HA 0.299 4.846 4.550 -0.005 0.000 0.342 77 Y C 1.520 177.392 175.900 -0.046 0.000 1.058 77 Y CA -0.838 57.189 58.100 -0.121 0.000 1.055 77 Y CB 1.570 40.004 38.460 -0.043 0.000 1.292 77 Y HN 0.051 nan 8.280 nan 0.000 0.476 78 L N 0.348 121.663 121.223 0.154 0.000 2.270 78 L HA 0.026 4.362 4.340 -0.007 0.000 0.210 78 L C 0.932 177.881 176.870 0.132 0.000 1.104 78 L CA 0.529 55.432 54.840 0.105 0.000 0.804 78 L CB -0.303 41.796 42.059 0.066 0.000 0.937 78 L HN 0.780 nan 8.230 nan 0.000 0.450 79 T N -3.545 111.110 114.554 0.168 0.000 2.856 79 T HA 0.012 4.358 4.350 -0.007 0.000 0.306 79 T C 0.144 175.003 174.700 0.265 0.000 1.062 79 T CA -0.282 61.905 62.100 0.145 0.000 1.083 79 T CB 0.281 69.239 68.868 0.149 0.000 0.984 79 T HN 0.232 nan 8.240 nan 0.000 0.542 80 Y N 0.526 120.864 120.300 0.062 0.000 3.234 80 Y HA -0.240 4.305 4.550 -0.008 0.000 0.207 80 Y C 1.075 177.041 175.900 0.110 0.000 1.316 80 Y CA 1.073 59.220 58.100 0.079 0.000 1.309 80 Y CB -2.664 35.853 38.460 0.094 0.000 1.408 80 Y HN 0.930 nan 8.280 nan 0.000 0.544 81 Q N -1.321 118.568 119.800 0.150 0.000 2.453 81 Q HA -0.221 4.114 4.340 -0.007 0.000 0.330 81 Q C 1.069 177.177 176.000 0.181 0.000 1.417 81 Q CA 1.184 57.069 55.803 0.136 0.000 0.902 81 Q CB -1.534 27.274 28.738 0.118 0.000 1.154 81 Q HN 1.407 nan 8.270 nan 0.000 0.395 82 G N -0.229 108.676 108.800 0.175 0.000 2.273 82 G HA2 -0.330 3.626 3.960 -0.007 0.000 0.280 82 G HA3 -0.330 3.626 3.960 -0.007 0.000 0.280 82 G C 0.010 175.049 174.900 0.233 0.000 1.047 82 G CA 0.380 45.584 45.100 0.173 0.000 0.869 82 G HN 0.433 nan 8.290 nan 0.000 0.502 83 S N -0.722 115.152 115.700 0.290 0.000 2.537 83 S HA 0.530 4.996 4.470 -0.007 0.000 0.275 83 S C 0.184 174.950 174.600 0.277 0.000 1.272 83 S CA -0.422 57.956 58.200 0.297 0.000 1.050 83 S CB 0.736 64.166 63.200 0.384 0.000 0.961 83 S HN 0.370 nan 8.310 nan 0.000 0.496 84 W N 2.726 124.012 121.300 -0.023 0.000 2.251 84 W HA 0.429 5.087 4.660 -0.004 0.000 0.329 84 W C 0.840 177.422 176.519 0.105 0.000 1.234 84 W CA -0.464 56.919 57.345 0.063 0.000 1.228 84 W CB 0.490 29.931 29.460 -0.031 0.000 1.135 84 W HN 0.420 nan 8.180 nan 0.000 0.576 85 R N 1.828 122.592 120.500 0.440 0.000 2.807 85 R HA 0.807 5.143 4.340 -0.007 0.000 0.276 85 R C -0.967 175.535 176.300 0.337 0.000 0.979 85 R CA -1.238 55.036 56.100 0.290 0.000 0.928 85 R CB 1.828 32.203 30.300 0.126 0.000 1.191 85 R HN 0.463 nan 8.270 nan 0.000 0.471 86 A N 1.290 124.257 122.820 0.246 0.000 2.303 86 A HA 0.526 4.841 4.320 -0.007 0.000 0.320 86 A C -0.631 176.992 177.584 0.064 0.000 1.192 86 A CA -0.510 51.638 52.037 0.184 0.000 0.821 86 A CB 1.259 20.430 19.000 0.286 0.000 1.188 86 A HN 0.570 nan 8.150 nan 0.000 0.492 87 T N 3.514 118.054 114.554 -0.022 0.000 2.770 87 T HA 0.496 4.841 4.350 -0.007 0.000 0.283 87 T C -0.108 174.550 174.700 -0.070 0.000 0.988 87 T CA 0.043 62.124 62.100 -0.032 0.000 0.957 87 T CB 0.429 69.282 68.868 -0.025 0.000 0.930 87 T HN 0.475 nan 8.240 nan 0.000 0.443 88 I N 3.050 123.593 120.570 -0.045 0.000 2.385 88 I HA 0.526 4.692 4.170 -0.007 0.000 0.294 88 I C 0.143 176.223 176.117 -0.062 0.000 0.988 88 I CA -0.582 60.697 61.300 -0.034 0.000 1.265 88 I CB 1.494 39.505 38.000 0.018 0.000 1.388 88 I HN 0.500 nan 8.210 nan 0.000 0.480 89 E N 3.950 124.128 120.200 -0.038 0.000 2.292 89 E HA 0.521 4.867 4.350 -0.007 0.000 0.272 89 E C -0.122 176.472 176.600 -0.010 0.000 0.881 89 E CA -0.437 55.940 56.400 -0.038 0.000 0.754 89 E CB 1.891 31.568 29.700 -0.038 0.000 1.201 89 E HN 0.713 nan 8.360 nan 0.000 0.425 90 G N 2.694 111.487 108.800 -0.011 0.000 2.359 90 G HA2 -0.194 3.762 3.960 -0.007 0.000 0.298 90 G HA3 -0.194 3.762 3.960 -0.007 0.000 0.298 90 G C -0.147 174.761 174.900 0.014 0.000 1.030 90 G CA 0.326 45.428 45.100 0.003 0.000 1.149 90 G HN 0.459 nan 8.290 nan 0.000 0.512 91 V N 2.611 122.544 119.914 0.032 0.000 2.439 91 V HA 0.433 4.549 4.120 -0.007 0.000 0.271 91 V C 0.724 176.809 176.094 -0.016 0.000 1.040 91 V CA -0.097 62.228 62.300 0.041 0.000 1.002 91 V CB 0.758 32.654 31.823 0.122 0.000 1.000 91 V HN 0.530 nan 8.190 nan 0.000 0.477 92 R N 3.058 123.539 120.500 -0.031 0.000 2.686 92 R HA 0.658 4.994 4.340 -0.007 0.000 0.286 92 R C -0.611 175.650 176.300 -0.065 0.000 0.969 92 R CA -0.578 55.485 56.100 -0.062 0.000 0.898 92 R CB 2.231 32.495 30.300 -0.060 0.000 1.183 92 R HN 0.602 nan 8.270 nan 0.000 0.456 93 T N 1.199 115.705 114.554 -0.080 0.000 2.863 93 T HA 0.177 4.523 4.350 -0.007 0.000 0.285 93 T C -0.354 174.338 174.700 -0.013 0.000 1.009 93 T CA -0.589 61.483 62.100 -0.046 0.000 0.989 93 T CB 1.308 70.130 68.868 -0.077 0.000 1.004 93 T HN 0.353 nan 8.240 nan 0.000 0.455 94 H N 2.231 121.262 119.070 -0.065 0.000 3.094 94 H HA -0.018 4.534 4.556 -0.007 0.000 0.320 94 H C 1.478 176.770 175.328 -0.060 0.000 1.000 94 H CA 0.756 56.770 56.048 -0.058 0.000 1.413 94 H CB 0.827 30.564 29.762 -0.041 0.000 1.405 94 H HN 0.761 nan 8.280 nan 0.000 0.586 95 S N 2.982 118.695 115.700 0.021 0.000 2.469 95 S HA -0.088 4.378 4.470 -0.007 0.000 0.238 95 S C 1.674 176.369 174.600 0.157 0.000 0.998 95 S CA 0.601 58.829 58.200 0.047 0.000 0.957 95 S CB 0.088 63.253 63.200 -0.057 0.000 0.764 95 S HN 0.620 nan 8.310 nan 0.000 0.514 96 A N -0.057 123.005 122.820 0.403 0.000 2.423 96 A HA 0.811 5.127 4.320 -0.007 0.000 0.246 96 A C 1.356 178.937 177.584 -0.006 0.000 1.278 96 A CA 0.198 52.314 52.037 0.133 0.000 0.903 96 A CB -0.163 18.882 19.000 0.075 0.000 0.997 96 A HN 0.838 nan 8.150 nan 0.000 0.510 97 A N 0.048 122.886 122.820 0.031 0.000 2.594 97 A HA 0.417 4.733 4.320 -0.007 0.000 0.292 97 A C 0.161 177.742 177.584 -0.005 0.000 1.026 97 A CA -0.533 51.489 52.037 -0.025 0.000 0.983 97 A CB 0.169 19.134 19.000 -0.058 0.000 1.233 97 A HN 0.176 nan 8.150 nan 0.000 0.519 98 R N -0.329 120.171 120.500 -0.000 0.000 2.594 98 R HA 0.451 4.787 4.340 -0.007 0.000 0.272 98 R C 1.214 177.507 176.300 -0.012 0.000 1.074 98 R CA 0.361 56.451 56.100 -0.016 0.000 1.105 98 R CB -0.127 30.161 30.300 -0.021 0.000 1.008 98 R HN 1.091 nan 8.270 nan 0.000 0.472 99 G N 1.356 110.149 108.800 -0.012 0.000 2.148 99 G HA2 -0.245 3.711 3.960 -0.007 0.000 0.254 99 G HA3 -0.245 3.711 3.960 -0.007 0.000 0.254 99 G C 0.310 175.217 174.900 0.011 0.000 0.981 99 G CA 0.051 45.153 45.100 0.004 0.000 0.670 99 G HN 0.480 nan 8.290 nan 0.000 0.528 100 Q N -0.465 119.340 119.800 0.008 0.000 2.188 100 Q HA 0.390 4.726 4.340 -0.007 0.000 0.212 100 Q C 1.759 177.774 176.000 0.025 0.000 0.846 100 Q CA 0.639 56.450 55.803 0.012 0.000 0.989 100 Q CB 0.450 29.188 28.738 0.001 0.000 1.114 100 Q HN 1.572 nan 8.270 nan 0.000 0.488 101 G N 1.391 110.216 108.800 0.041 0.000 2.168 101 G HA2 -0.311 3.644 3.960 -0.007 0.000 0.257 101 G HA3 -0.311 3.644 3.960 -0.007 0.000 0.257 101 G C 0.908 175.847 174.900 0.065 0.000 0.997 101 G CA 0.692 45.832 45.100 0.067 0.000 0.708 101 G HN 0.453 nan 8.290 nan 0.000 0.520 102 I N 0.488 121.081 120.570 0.039 0.000 2.286 102 I HA -0.013 4.153 4.170 -0.007 0.000 0.245 102 I C 3.008 179.157 176.117 0.053 0.000 1.104 102 I CA 1.489 62.804 61.300 0.026 0.000 1.397 102 I CB -0.558 37.442 38.000 0.001 0.000 1.072 102 I HN 0.258 nan 8.210 nan 0.000 0.417 103 G N -0.101 108.725 108.800 0.042 0.000 2.446 103 G HA2 -0.320 3.636 3.960 -0.007 0.000 0.217 103 G HA3 -0.320 3.636 3.960 -0.007 0.000 0.217 103 G C 1.788 176.893 174.900 0.342 0.000 1.168 103 G CA 1.168 46.305 45.100 0.061 0.000 0.771 103 G HN 0.381 nan 8.290 nan 0.000 0.551 104 S N -0.026 115.912 115.700 0.396 0.000 2.356 104 S HA -0.166 4.300 4.470 -0.007 0.000 0.223 104 S C 2.440 177.149 174.600 0.180 0.000 1.032 104 S CA 1.950 60.311 58.200 0.269 0.000 1.005 104 S CB -0.327 62.958 63.200 0.142 0.000 0.867 104 S HN 0.566 nan 8.310 nan 0.000 0.449 105 Q N -0.155 119.730 119.800 0.141 0.000 2.084 105 Q HA -0.105 4.231 4.340 -0.007 0.000 0.202 105 Q C 2.216 178.319 176.000 0.171 0.000 0.978 105 Q CA 1.528 57.406 55.803 0.124 0.000 0.844 105 Q CB -0.324 28.451 28.738 0.063 0.000 0.898 105 Q HN 0.451 nan 8.270 nan 0.000 0.426 106 L N 0.085 121.395 121.223 0.145 0.000 2.017 106 L HA -0.157 4.179 4.340 -0.007 0.000 0.208 106 L C 2.109 179.140 176.870 0.268 0.000 1.073 106 L CA 1.480 56.410 54.840 0.151 0.000 0.745 106 L CB -0.446 41.664 42.059 0.086 0.000 0.894 106 L HN 0.005 nan 8.230 nan 0.000 0.432 107 V N -1.614 118.471 119.914 0.285 0.000 2.358 107 V HA -0.306 3.810 4.120 -0.007 0.000 0.246 107 V C 2.605 178.880 176.094 0.301 0.000 1.047 107 V CA 1.684 64.182 62.300 0.330 0.000 1.035 107 V CB -0.712 31.350 31.823 0.399 0.000 0.658 107 V HN 0.591 nan 8.190 nan 0.000 0.452 108 C N -1.232 118.215 119.300 0.246 0.000 2.425 108 C HA -0.196 4.260 4.460 -0.007 0.000 0.277 108 C C 2.468 177.586 174.990 0.214 0.000 1.280 108 C CA 0.656 59.785 59.018 0.185 0.000 1.744 108 C CB -1.149 26.672 27.740 0.134 0.000 1.989 108 C HN 0.840 nan 8.230 nan 0.000 0.491 109 W N 1.536 122.885 121.300 0.082 0.000 2.355 109 W HA -0.111 4.545 4.660 -0.008 0.000 0.309 109 W C 2.474 179.053 176.519 0.100 0.000 1.206 109 W CA 1.974 59.363 57.345 0.073 0.000 1.284 109 W CB -0.345 29.153 29.460 0.064 0.000 1.145 109 W HN 0.267 nan 8.180 nan 0.000 0.502 110 A N 0.182 123.294 122.820 0.487 0.000 1.933 110 A HA -0.189 4.126 4.320 -0.007 0.000 0.218 110 A C 1.953 179.662 177.584 0.208 0.000 1.175 110 A CA 1.914 54.177 52.037 0.377 0.000 0.628 110 A CB -0.996 18.223 19.000 0.364 0.000 0.814 110 A HN 0.393 nan 8.150 nan 0.000 0.444 111 I N -0.491 120.187 120.570 0.179 0.000 2.226 111 I HA -0.198 3.968 4.170 -0.007 0.000 0.245 111 I C 2.386 178.515 176.117 0.020 0.000 1.100 111 I CA 1.160 62.529 61.300 0.115 0.000 1.374 111 I CB -0.318 37.737 38.000 0.092 0.000 1.057 111 I HN 0.268 nan 8.210 nan 0.000 0.413 112 E N 0.548 120.716 120.200 -0.054 0.000 2.106 112 E HA -0.227 4.118 4.350 -0.007 0.000 0.192 112 E C 2.136 178.610 176.600 -0.209 0.000 0.984 112 E CA 0.921 57.235 56.400 -0.143 0.000 0.806 112 E CB -0.259 29.318 29.700 -0.206 0.000 0.750 112 E HN 0.323 nan 8.360 nan 0.000 0.458 113 R N 1.069 121.410 120.500 -0.265 0.000 2.073 113 R HA -0.082 4.254 4.340 -0.007 0.000 0.234 113 R C 2.162 178.367 176.300 -0.158 0.000 1.134 113 R CA 1.714 57.648 56.100 -0.278 0.000 0.952 113 R CB -0.583 29.598 30.300 -0.198 0.000 0.850 113 R HN 0.132 nan 8.270 nan 0.000 0.433 114 A N 0.736 123.597 122.820 0.068 0.000 1.908 114 A HA -0.200 4.116 4.320 -0.007 0.000 0.218 114 A C 1.999 179.555 177.584 -0.046 0.000 1.181 114 A CA 1.891 54.013 52.037 0.143 0.000 0.627 114 A CB -0.472 18.698 19.000 0.284 0.000 0.818 114 A HN 0.407 nan 8.150 nan 0.000 0.445 115 K N -0.424 119.945 120.400 -0.052 0.000 2.057 115 K HA -0.175 4.141 4.320 -0.007 0.000 0.207 115 K C 1.989 178.509 176.600 -0.133 0.000 1.049 115 K CA 1.651 57.897 56.287 -0.068 0.000 0.931 115 K CB -0.215 32.249 32.500 -0.060 0.000 0.714 115 K HN 0.620 nan 8.250 nan 0.000 0.440 116 E N 0.306 120.396 120.200 -0.183 0.000 2.118 116 E HA -0.156 4.190 4.350 -0.007 0.000 0.195 116 E C 1.802 178.231 176.600 -0.286 0.000 0.992 116 E CA 0.865 57.133 56.400 -0.220 0.000 0.804 116 E CB 0.137 29.688 29.700 -0.249 0.000 0.741 116 E HN 0.118 nan 8.360 nan 0.000 0.458 117 R N -0.583 119.684 120.500 -0.389 0.000 2.323 117 R HA 0.021 4.357 4.340 -0.007 0.000 0.198 117 R C 1.179 177.199 176.300 -0.467 0.000 0.988 117 R CA 0.819 56.603 56.100 -0.528 0.000 1.041 117 R CB 0.089 29.870 30.300 -0.866 0.000 0.926 117 R HN 0.346 nan 8.270 nan 0.000 0.476 118 G N 0.602 109.216 108.800 -0.310 0.000 2.132 118 G HA2 -0.277 3.678 3.960 -0.007 0.000 0.234 118 G HA3 -0.277 3.678 3.960 -0.007 0.000 0.234 118 G C 0.262 174.985 174.900 -0.295 0.000 0.989 118 G CA 0.073 45.005 45.100 -0.281 0.000 0.676 118 G HN 0.334 nan 8.290 nan 0.000 0.522 119 C N 0.549 119.761 119.300 -0.145 0.000 2.644 119 C HA 0.518 4.973 4.460 -0.007 0.000 0.417 119 C C 1.543 176.536 174.990 0.004 0.000 1.304 119 C CA -0.237 58.771 59.018 -0.017 0.000 2.035 119 C CB 0.308 28.144 27.740 0.160 0.000 2.673 119 C HN 0.461 nan 8.230 nan 0.000 0.602 120 H N 1.203 120.318 119.070 0.075 0.000 2.575 120 H HA 0.338 4.890 4.556 -0.006 0.000 0.267 120 H C -0.012 175.273 175.328 -0.071 0.000 0.966 120 H CA 0.348 56.397 56.048 0.001 0.000 1.165 120 H CB 0.098 29.869 29.762 0.015 0.000 1.433 120 H HN 0.601 nan 8.280 nan 0.000 0.544 121 L N -2.024 119.222 121.223 0.038 0.000 2.582 121 L HA 0.533 4.869 4.340 -0.007 0.000 0.257 121 L C -1.264 175.611 176.870 0.008 0.000 0.974 121 L CA -1.123 53.685 54.840 -0.052 0.000 0.851 121 L CB 2.225 44.158 42.059 -0.210 0.000 1.424 121 L HN -0.119 nan 8.230 nan 0.000 0.412 122 I N 1.501 122.082 120.570 0.018 0.000 2.569 122 I HA 0.733 4.898 4.170 -0.007 0.000 0.296 122 I C -1.140 175.093 176.117 0.193 0.000 1.028 122 I CA -0.131 61.243 61.300 0.123 0.000 1.082 122 I CB 1.820 39.926 38.000 0.176 0.000 1.264 122 I HN 1.016 nan 8.210 nan 0.000 0.429 123 Q N 7.251 127.135 119.800 0.141 0.000 2.501 123 Q HA 0.816 5.151 4.340 -0.007 0.000 0.288 123 Q C -1.714 174.247 176.000 -0.065 0.000 1.051 123 Q CA -0.969 54.868 55.803 0.056 0.000 0.788 123 Q CB 2.886 31.581 28.738 -0.071 0.000 1.469 123 Q HN 0.745 nan 8.270 nan 0.000 0.416 124 L N -2.564 118.546 121.223 -0.188 0.000 3.020 124 L HA 0.794 5.130 4.340 -0.007 0.000 0.273 124 L C -1.434 175.272 176.870 -0.274 0.000 1.018 124 L CA -0.723 53.959 54.840 -0.263 0.000 0.950 124 L CB 2.127 43.933 42.059 -0.422 0.000 1.510 124 L HN 0.872 nan 8.230 nan 0.000 0.404 125 T N -1.426 112.992 114.554 -0.226 0.000 2.841 125 T HA 0.797 5.143 4.350 -0.007 0.000 0.283 125 T C -0.293 174.304 174.700 -0.172 0.000 1.000 125 T CA -0.078 61.920 62.100 -0.169 0.000 0.977 125 T CB 1.540 70.348 68.868 -0.100 0.000 0.979 125 T HN 0.972 nan 8.240 nan 0.000 0.446 126 T N -0.280 114.189 114.554 -0.141 0.000 2.841 126 T HA 0.438 4.784 4.350 -0.007 0.000 0.283 126 T C -0.596 174.089 174.700 -0.025 0.000 1.000 126 T CA -0.887 61.166 62.100 -0.079 0.000 0.977 126 T CB 1.590 70.431 68.868 -0.044 0.000 0.979 126 T HN 0.680 nan 8.240 nan 0.000 0.446 127 D N 1.708 122.104 120.400 -0.008 0.000 2.450 127 D HA 0.040 4.675 4.640 -0.007 0.000 0.247 127 D C 0.941 177.247 176.300 0.011 0.000 1.162 127 D CA 0.055 54.056 54.000 0.002 0.000 0.879 127 D CB 0.938 41.739 40.800 0.002 0.000 1.163 127 D HN 0.580 nan 8.370 nan 0.000 0.472 128 K N 2.310 122.716 120.400 0.010 0.000 2.442 128 K HA -0.121 4.195 4.320 -0.007 0.000 0.198 128 K C 1.386 177.993 176.600 0.013 0.000 1.044 128 K CA 0.576 56.872 56.287 0.015 0.000 0.948 128 K CB 0.292 32.800 32.500 0.012 0.000 0.762 128 K HN 0.382 nan 8.250 nan 0.000 0.472 129 Q N 0.403 120.207 119.800 0.007 0.000 2.451 129 Q HA 0.019 4.355 4.340 -0.007 0.000 0.206 129 Q C 0.015 176.017 176.000 0.004 0.000 0.947 129 Q CA 0.602 56.406 55.803 0.003 0.000 0.937 129 Q CB 0.349 29.084 28.738 -0.004 0.000 1.025 129 Q HN 0.215 nan 8.270 nan 0.000 0.511 130 R N 2.092 122.598 120.500 0.010 0.000 2.230 130 R HA 0.137 4.473 4.340 -0.007 0.000 0.337 130 R C -1.398 174.916 176.300 0.022 0.000 1.063 130 R CA -1.233 54.873 56.100 0.010 0.000 0.935 130 R CB 0.610 30.918 30.300 0.013 0.000 1.121 130 R HN -0.009 nan 8.270 nan 0.000 0.486 131 P HA -0.198 nan 4.420 nan 0.000 0.216 131 P C -0.047 177.275 177.300 0.036 0.000 1.153 131 P CA 1.403 64.517 63.100 0.024 0.000 0.858 131 P CB 0.374 32.083 31.700 0.014 0.000 0.789 132 D N -0.556 119.862 120.400 0.029 0.000 2.349 132 D HA 0.100 4.736 4.640 -0.007 0.000 0.215 132 D C 2.010 178.354 176.300 0.074 0.000 1.016 132 D CA 0.637 54.662 54.000 0.042 0.000 0.870 132 D CB -0.232 40.577 40.800 0.016 0.000 0.917 132 D HN 0.157 nan 8.370 nan 0.000 0.524 133 A N 1.300 124.169 122.820 0.081 0.000 1.877 133 A HA -0.158 4.158 4.320 -0.007 0.000 0.216 133 A C 2.119 179.880 177.584 0.295 0.000 1.186 133 A CA 0.885 53.021 52.037 0.165 0.000 0.620 133 A CB -0.704 18.402 19.000 0.177 0.000 0.822 133 A HN 0.229 nan 8.150 nan 0.000 0.443 134 L N 0.052 121.402 121.223 0.212 0.000 2.013 134 L HA -0.196 4.140 4.340 -0.007 0.000 0.212 134 L C 2.466 179.453 176.870 0.194 0.000 1.073 134 L CA 2.621 57.584 54.840 0.205 0.000 0.753 134 L CB -0.706 41.426 42.059 0.121 0.000 0.890 134 L HN 0.500 nan 8.230 nan 0.000 0.432 135 R N -1.572 119.014 120.500 0.143 0.000 2.081 135 R HA -0.251 4.085 4.340 -0.007 0.000 0.235 135 R C 2.390 178.750 176.300 0.100 0.000 1.131 135 R CA 1.946 58.111 56.100 0.107 0.000 0.960 135 R CB -0.633 29.718 30.300 0.085 0.000 0.856 135 R HN 0.446 nan 8.270 nan 0.000 0.436 136 F N 0.300 120.214 119.950 -0.061 0.000 2.095 136 F HA -0.255 4.267 4.527 -0.007 0.000 0.298 136 F C 1.401 177.064 175.800 -0.227 0.000 1.104 136 F CA 1.635 59.518 58.000 -0.195 0.000 1.232 136 F CB -0.408 38.371 39.000 -0.368 0.000 0.987 136 F HN 0.038 nan 8.300 nan 0.000 0.475 137 Y N 0.607 120.923 120.300 0.026 0.000 2.337 137 Y HA -0.064 4.483 4.550 -0.006 0.000 0.293 137 Y C 2.420 178.375 175.900 0.092 0.000 1.123 137 Y CA 1.475 59.550 58.100 -0.041 0.000 1.201 137 Y CB -0.803 37.601 38.460 -0.093 0.000 1.011 137 Y HN 0.171 nan 8.280 nan 0.000 0.545 138 E N -0.068 120.247 120.200 0.191 0.000 2.150 138 E HA -0.232 4.114 4.350 -0.007 0.000 0.193 138 E C 1.934 178.573 176.600 0.064 0.000 0.985 138 E CA 1.105 57.593 56.400 0.146 0.000 0.814 138 E CB -0.162 29.604 29.700 0.109 0.000 0.752 138 E HN 0.605 nan 8.360 nan 0.000 0.466 139 Q N 0.217 120.010 119.800 -0.011 0.000 2.226 139 Q HA -0.097 4.239 4.340 -0.007 0.000 0.204 139 Q C 2.075 178.026 176.000 -0.081 0.000 0.975 139 Q CA 0.784 56.551 55.803 -0.060 0.000 0.866 139 Q CB 0.047 28.722 28.738 -0.105 0.000 0.915 139 Q HN 0.311 nan 8.270 nan 0.000 0.440 140 L N -1.443 119.729 121.223 -0.085 0.000 2.418 140 L HA 0.053 4.388 4.340 -0.007 0.000 0.218 140 L C 1.231 178.083 176.870 -0.030 0.000 1.125 140 L CA 0.731 55.542 54.840 -0.048 0.000 0.835 140 L CB 0.181 42.265 42.059 0.041 0.000 0.953 140 L HN 0.469 nan 8.230 nan 0.000 0.454 141 G N -1.344 107.465 108.800 0.015 0.000 2.205 141 G HA2 -0.217 3.739 3.960 -0.007 0.000 0.180 141 G HA3 -0.217 3.739 3.960 -0.007 0.000 0.180 141 G C 0.064 174.925 174.900 -0.064 0.000 1.004 141 G CA -0.737 44.331 45.100 -0.053 0.000 0.670 141 G HN 0.059 nan 8.290 nan 0.000 0.496 142 F N 1.194 121.162 119.950 0.031 0.000 2.410 142 F HA 0.590 5.112 4.527 -0.008 0.000 0.334 142 F C 0.875 176.700 175.800 0.043 0.000 1.134 142 F CA 0.229 58.255 58.000 0.044 0.000 1.227 142 F CB 1.117 40.169 39.000 0.086 0.000 1.194 142 F HN 0.006 nan 8.300 nan 0.000 0.571 143 K N 1.654 122.197 120.400 0.240 0.000 2.292 143 K HA 0.685 5.000 4.320 -0.007 0.000 0.257 143 K C -0.913 175.782 176.600 0.160 0.000 0.940 143 K CA -0.814 55.568 56.287 0.158 0.000 0.811 143 K CB 1.538 34.103 32.500 0.109 0.000 1.120 143 K HN 0.672 nan 8.250 nan 0.000 0.428 144 A N 3.267 126.164 122.820 0.128 0.000 3.091 144 A HA 0.100 4.416 4.320 -0.007 0.000 0.264 144 A C 0.899 178.551 177.584 0.114 0.000 1.673 144 A CA -0.138 51.963 52.037 0.107 0.000 1.362 144 A CB -0.733 18.317 19.000 0.083 0.000 1.137 144 A HN 0.822 nan 8.150 nan 0.000 0.617 145 S N -0.366 115.438 115.700 0.173 0.000 2.470 145 S HA 0.047 4.513 4.470 -0.007 0.000 0.225 145 S C 0.611 175.292 174.600 0.135 0.000 1.006 145 S CA 0.533 58.843 58.200 0.182 0.000 0.934 145 S CB -0.206 63.157 63.200 0.272 0.000 0.778 145 S HN 0.683 nan 8.310 nan 0.000 0.517 146 H N 0.627 119.708 119.070 0.017 0.000 2.771 146 H HA 0.658 5.210 4.556 -0.007 0.000 0.367 146 H C -0.585 174.743 175.328 -0.001 0.000 1.172 146 H CA -0.868 55.184 56.048 0.007 0.000 1.186 146 H CB 0.767 30.529 29.762 0.001 0.000 1.790 146 H HN 0.050 nan 8.280 nan 0.000 0.556 147 E N 0.590 120.854 120.200 0.106 0.000 2.227 147 E HA 0.327 4.672 4.350 -0.007 0.000 0.282 147 E C 0.058 176.693 176.600 0.058 0.000 1.015 147 E CA -0.547 55.886 56.400 0.055 0.000 0.823 147 E CB 1.472 31.188 29.700 0.026 0.000 1.081 147 E HN 0.811 nan 8.360 nan 0.000 0.396 148 G N 3.542 112.359 108.800 0.029 0.000 2.475 148 G HA2 0.445 4.401 3.960 -0.007 0.000 0.322 148 G HA3 0.445 4.401 3.960 -0.007 0.000 0.322 148 G C -0.292 174.609 174.900 0.002 0.000 1.044 148 G CA -0.425 44.679 45.100 0.007 0.000 1.047 148 G HN 0.284 nan 8.290 nan 0.000 0.436 149 L N 2.964 124.188 121.223 0.001 0.000 2.289 149 L HA 0.555 4.891 4.340 -0.007 0.000 0.285 149 L C 0.046 176.899 176.870 -0.027 0.000 1.049 149 L CA -0.740 54.098 54.840 -0.004 0.000 0.804 149 L CB 1.543 43.603 42.059 0.002 0.000 1.195 149 L HN 0.249 nan 8.230 nan 0.000 0.428 150 K N 4.748 125.133 120.400 -0.024 0.000 2.435 150 K HA 0.627 4.943 4.320 -0.007 0.000 0.251 150 K C -1.133 175.432 176.600 -0.058 0.000 0.954 150 K CA -0.601 55.642 56.287 -0.073 0.000 0.820 150 K CB 3.075 35.551 32.500 -0.040 0.000 1.292 150 K HN 0.571 nan 8.250 nan 0.000 0.436 151 M N 2.383 121.871 119.600 -0.187 0.000 2.149 151 M HA 0.269 4.745 4.480 -0.007 0.000 0.273 151 M C -1.752 174.293 176.300 -0.424 0.000 0.972 151 M CA -0.510 54.690 55.300 -0.167 0.000 0.984 151 M CB 1.163 33.675 32.600 -0.147 0.000 1.699 151 M HN 0.620 nan 8.290 nan 0.000 0.462 152 H N 3.635 122.533 119.070 -0.286 0.000 2.487 152 H HA 0.543 5.095 4.556 -0.006 0.000 0.333 152 H C -0.985 174.206 175.328 -0.229 0.000 1.114 152 H CA 0.290 56.150 56.048 -0.314 0.000 1.310 152 H CB 0.830 30.509 29.762 -0.138 0.000 1.462 152 H HN 0.437 nan 8.280 nan 0.000 0.516 153 F N 0.000 120.002 119.950 0.087 0.000 2.286 153 F HA 0.000 4.524 4.527 -0.005 0.000 0.279 153 F CA 0.000 58.029 58.000 0.049 0.000 1.383 153 F CB 0.000 39.011 39.000 0.018 0.000 1.145 153 F HN 0.000 nan 8.300 nan 0.000 0.574