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 1bi8_1_B DATA FIRST_RESID 6 DATA SEQUENCE VRAGDRLSGA AARGDVQEVR RLLHRELVHP DALNRFGKTA LQVMMFGSTA DATA SEQUENCE IALELLKQGA SPNVQDTSGT SPVHDAARTG FLDTLKVLVE HGADVNVPDG DATA SEQUENCE TGALPIHLAV QEGHTAVVSF LAAESDLHRR DARGLTPLEL ALQRGAQDLV DATA SEQUENCE DILQG 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 6 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 176.095 176.094 0.002 0.000 1.182 6 V CA 0.000 62.296 62.300 -0.007 0.000 1.235 6 V CB 0.000 31.829 31.823 0.010 0.000 1.184 7 R N 4.383 124.885 120.500 0.002 0.000 2.256 7 R HA -0.154 4.185 4.340 -0.001 0.000 0.216 7 R C 1.953 178.261 176.300 0.013 0.000 1.080 7 R CA 1.868 57.971 56.100 0.006 0.000 0.848 7 R CB -1.383 28.919 30.300 0.004 0.000 0.794 7 R HN 1.148 nan 8.270 nan 0.000 0.438 8 A N 1.279 124.108 122.820 0.014 0.000 2.054 8 A HA -0.143 4.176 4.320 -0.001 0.000 0.223 8 A C 2.611 180.206 177.584 0.018 0.000 1.169 8 A CA 2.322 54.369 52.037 0.015 0.000 0.655 8 A CB -1.435 17.578 19.000 0.021 0.000 0.812 8 A HN 0.752 nan 8.150 nan 0.000 0.462 9 G N -0.386 108.429 108.800 0.025 0.000 2.446 9 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.217 9 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.217 9 G C 1.200 176.121 174.900 0.035 0.000 1.168 9 G CA 1.188 46.307 45.100 0.032 0.000 0.771 9 G HN 0.496 nan 8.290 nan 0.000 0.551 10 D N 0.227 120.651 120.400 0.040 0.000 2.117 10 D HA -0.021 4.619 4.640 -0.001 0.000 0.198 10 D C 2.692 179.007 176.300 0.025 0.000 0.982 10 D CA 0.486 54.516 54.000 0.050 0.000 0.828 10 D CB -0.191 40.641 40.800 0.054 0.000 0.967 10 D HN 0.239 nan 8.370 nan 0.000 0.464 11 R N -0.120 120.388 120.500 0.012 0.000 2.092 11 R HA -0.073 4.267 4.340 -0.001 0.000 0.231 11 R C 2.170 178.461 176.300 -0.015 0.000 1.119 11 R CA 0.526 56.626 56.100 -0.001 0.000 0.970 11 R CB -0.224 30.074 30.300 -0.003 0.000 0.864 11 R HN 0.125 nan 8.270 nan 0.000 0.440 12 L N 0.536 121.749 121.223 -0.017 0.000 2.162 12 L HA -0.079 4.261 4.340 -0.001 0.000 0.205 12 L C 2.333 179.176 176.870 -0.045 0.000 1.086 12 L CA 1.570 56.388 54.840 -0.036 0.000 0.778 12 L CB -0.308 41.729 42.059 -0.037 0.000 0.928 12 L HN 0.125 nan 8.230 nan 0.000 0.446 13 S N -0.900 114.783 115.700 -0.027 0.000 2.343 13 S HA -0.114 4.356 4.470 -0.001 0.000 0.219 13 S C 2.200 176.773 174.600 -0.045 0.000 1.033 13 S CA 0.919 59.097 58.200 -0.035 0.000 1.014 13 S CB -1.804 61.395 63.200 -0.001 0.000 0.915 13 S HN 0.421 nan 8.310 nan 0.000 0.435 14 G N 1.970 110.756 108.800 -0.023 0.000 2.547 14 G HA2 -0.141 3.819 3.960 -0.001 0.000 0.221 14 G HA3 -0.141 3.819 3.960 -0.001 0.000 0.221 14 G C 1.693 176.564 174.900 -0.048 0.000 1.140 14 G CA 1.569 46.652 45.100 -0.029 0.000 0.760 14 G HN 0.894 nan 8.290 nan 0.000 0.583 15 A N 1.233 124.022 122.820 -0.052 0.000 1.851 15 A HA 0.204 4.524 4.320 -0.001 0.000 0.216 15 A C 2.907 180.438 177.584 -0.088 0.000 1.195 15 A CA 2.713 54.711 52.037 -0.066 0.000 0.622 15 A CB -1.135 17.825 19.000 -0.067 0.000 0.831 15 A HN 1.024 nan 8.150 nan 0.000 0.444 16 A N -0.056 122.703 122.820 -0.103 0.000 1.859 16 A HA -0.004 4.315 4.320 -0.001 0.000 0.218 16 A C 2.597 180.090 177.584 -0.151 0.000 1.209 16 A CA 3.088 55.041 52.037 -0.140 0.000 0.639 16 A CB -1.434 17.474 19.000 -0.154 0.000 0.835 16 A HN 1.349 nan 8.150 nan 0.000 0.450 17 A N -0.327 122.415 122.820 -0.130 0.000 1.903 17 A HA -0.261 4.059 4.320 -0.001 0.000 0.219 17 A C 2.178 179.702 177.584 -0.101 0.000 1.191 17 A CA 1.948 53.915 52.037 -0.117 0.000 0.638 17 A CB -0.564 18.385 19.000 -0.084 0.000 0.823 17 A HN 0.605 nan 8.150 nan 0.000 0.451 18 R N -1.424 119.026 120.500 -0.084 0.000 2.323 18 R HA 0.171 4.510 4.340 -0.001 0.000 0.198 18 R C 1.321 177.569 176.300 -0.086 0.000 0.988 18 R CA 0.519 56.576 56.100 -0.073 0.000 1.041 18 R CB -0.285 29.981 30.300 -0.057 0.000 0.926 18 R HN 0.799 nan 8.270 nan 0.000 0.476 19 G N 1.774 110.508 108.800 -0.110 0.000 2.153 19 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.252 19 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.252 19 G C -0.360 174.480 174.900 -0.100 0.000 0.994 19 G CA 0.254 45.282 45.100 -0.121 0.000 0.698 19 G HN 0.374 nan 8.290 nan 0.000 0.521 20 D N 0.596 120.943 120.400 -0.088 0.000 2.359 20 D HA 0.397 5.037 4.640 -0.001 0.000 0.250 20 D C 1.735 177.984 176.300 -0.085 0.000 1.264 20 D CA 0.139 54.093 54.000 -0.076 0.000 0.911 20 D CB 1.021 41.782 40.800 -0.064 0.000 1.056 20 D HN 0.047 nan 8.370 nan 0.000 0.499 21 V N 4.343 124.206 119.914 -0.085 0.000 2.261 21 V HA -0.306 3.814 4.120 -0.001 0.000 0.246 21 V C 2.284 178.322 176.094 -0.092 0.000 1.047 21 V CA 1.464 63.709 62.300 -0.091 0.000 1.015 21 V CB -0.585 31.189 31.823 -0.081 0.000 0.642 21 V HN 0.470 nan 8.190 nan 0.000 0.446 22 Q N 0.142 119.896 119.800 -0.075 0.000 2.047 22 Q HA -0.257 4.083 4.340 -0.001 0.000 0.211 22 Q C 2.297 178.248 176.000 -0.083 0.000 1.005 22 Q CA 2.144 57.904 55.803 -0.070 0.000 0.866 22 Q CB -0.682 28.025 28.738 -0.051 0.000 0.938 22 Q HN 0.533 nan 8.270 nan 0.000 0.414 23 E N -0.239 119.916 120.200 -0.074 0.000 2.058 23 E HA -0.136 4.214 4.350 -0.001 0.000 0.194 23 E C 2.114 178.656 176.600 -0.096 0.000 0.997 23 E CA 1.100 57.456 56.400 -0.072 0.000 0.801 23 E CB -0.333 29.331 29.700 -0.060 0.000 0.746 23 E HN 0.209 nan 8.360 nan 0.000 0.450 24 V N 1.496 121.345 119.914 -0.107 0.000 2.324 24 V HA -0.293 3.826 4.120 -0.001 0.000 0.250 24 V C 2.424 178.405 176.094 -0.188 0.000 1.060 24 V CA 2.133 64.356 62.300 -0.128 0.000 1.042 24 V CB -0.462 31.285 31.823 -0.127 0.000 0.650 24 V HN 0.242 nan 8.190 nan 0.000 0.450 25 R N -0.788 119.580 120.500 -0.221 0.000 2.115 25 R HA -0.082 4.258 4.340 -0.001 0.000 0.230 25 R C 2.496 178.559 176.300 -0.394 0.000 1.111 25 R CA 0.976 56.840 56.100 -0.392 0.000 0.976 25 R CB -0.296 29.837 30.300 -0.278 0.000 0.870 25 R HN 0.453 nan 8.270 nan 0.000 0.445 26 R N 1.105 121.491 120.500 -0.189 0.000 2.056 26 R HA -0.040 4.300 4.340 -0.001 0.000 0.227 26 R C 2.278 178.531 176.300 -0.078 0.000 1.149 26 R CA 1.150 57.188 56.100 -0.102 0.000 0.937 26 R CB -0.352 29.913 30.300 -0.058 0.000 0.835 26 R HN 0.091 nan 8.270 nan 0.000 0.430 27 L N 1.146 122.325 121.223 -0.073 0.000 2.197 27 L HA -0.236 4.104 4.340 -0.001 0.000 0.215 27 L C 2.370 179.219 176.870 -0.035 0.000 1.095 27 L CA 1.158 55.972 54.840 -0.043 0.000 0.764 27 L CB -0.324 41.708 42.059 -0.045 0.000 0.897 27 L HN 0.281 nan 8.230 nan 0.000 0.436 28 L N -1.936 119.233 121.223 -0.089 0.000 2.034 28 L HA -0.117 4.223 4.340 -0.001 0.000 0.203 28 L C 2.619 179.571 176.870 0.137 0.000 1.074 28 L CA 0.781 55.603 54.840 -0.030 0.000 0.748 28 L CB -0.501 41.471 42.059 -0.144 0.000 0.905 28 L HN 0.319 nan 8.230 nan 0.000 0.439 29 H N -0.740 118.327 119.070 -0.006 0.000 2.298 29 H HA 0.013 4.568 4.556 -0.002 0.000 0.318 29 H C 1.337 176.665 175.328 0.000 0.000 1.064 29 H CA 0.497 56.544 56.048 -0.002 0.000 1.415 29 H CB -0.577 29.182 29.762 -0.004 0.000 1.453 29 H HN -0.026 nan 8.280 nan 0.000 0.546 30 R N 1.662 122.248 120.500 0.144 0.000 4.806 30 R HA -0.077 4.262 4.340 -0.001 0.000 0.194 30 R C -0.099 176.226 176.300 0.041 0.000 2.211 30 R CA 0.530 56.672 56.100 0.070 0.000 1.801 30 R CB -0.094 30.236 30.300 0.050 0.000 1.251 30 R HN 0.408 nan 8.270 nan 0.000 0.747 31 E N -0.462 119.766 120.200 0.047 0.000 1.833 31 E HA 0.009 4.359 4.350 -0.001 0.000 0.220 31 E C -0.161 176.462 176.600 0.038 0.000 1.055 31 E CA 0.449 56.867 56.400 0.030 0.000 1.368 31 E CB -0.080 29.628 29.700 0.014 0.000 4.088 31 E HN 0.296 nan 8.360 nan 0.000 0.925 32 L N 0.577 121.834 121.223 0.057 0.000 3.472 32 L HA -0.122 4.217 4.340 -0.001 0.000 0.485 32 L C -0.750 176.159 176.870 0.066 0.000 1.312 32 L CA 0.163 55.043 54.840 0.067 0.000 0.869 32 L CB -2.083 40.008 42.059 0.054 0.000 1.687 32 L HN -0.007 nan 8.230 nan 0.000 0.853 33 V N -0.602 119.347 119.914 0.057 0.000 2.546 33 V HA 0.224 4.344 4.120 -0.001 0.000 0.284 33 V C 0.763 176.909 176.094 0.087 0.000 1.050 33 V CA -0.421 61.915 62.300 0.060 0.000 0.981 33 V CB 1.438 33.276 31.823 0.025 0.000 0.990 33 V HN 0.323 nan 8.190 nan 0.000 0.474 34 H N 7.504 126.582 119.070 0.014 0.000 2.955 34 H HA 0.198 4.754 4.556 -0.001 0.000 0.290 34 H C -1.821 173.513 175.328 0.011 0.000 1.047 34 H CA -1.619 54.438 56.048 0.016 0.000 1.484 34 H CB 1.168 30.938 29.762 0.014 0.000 1.501 34 H HN 0.361 nan 8.280 nan 0.000 0.521 35 P HA -0.222 nan 4.420 nan 0.000 0.218 35 P C 0.676 177.794 177.300 -0.304 0.000 1.154 35 P CA 1.667 64.584 63.100 -0.305 0.000 0.872 35 P CB 0.326 31.857 31.700 -0.282 0.000 0.790 36 D N -1.183 118.889 120.400 -0.547 0.000 2.363 36 D HA 0.064 4.704 4.640 -0.001 0.000 0.226 36 D C 0.688 176.992 176.300 0.006 0.000 1.020 36 D CA 0.273 54.157 54.000 -0.194 0.000 0.892 36 D CB -0.478 40.270 40.800 -0.086 0.000 0.900 36 D HN 0.098 nan 8.370 nan 0.000 0.531 37 A N 1.375 124.214 122.820 0.032 0.000 2.563 37 A HA 0.025 4.344 4.320 -0.001 0.000 0.256 37 A C 0.629 178.243 177.584 0.050 0.000 1.056 37 A CA 0.214 52.302 52.037 0.085 0.000 0.775 37 A CB -0.252 18.793 19.000 0.074 0.000 0.973 37 A HN 0.221 nan 8.150 nan 0.000 0.516 38 L N 2.941 124.201 121.223 0.060 0.000 2.439 38 L HA 0.139 4.478 4.340 -0.001 0.000 0.269 38 L C 0.916 177.820 176.870 0.058 0.000 1.179 38 L CA -0.626 54.248 54.840 0.057 0.000 0.828 38 L CB 0.405 42.498 42.059 0.056 0.000 1.106 38 L HN 0.984 nan 8.230 nan 0.000 0.467 39 N N 2.039 120.789 118.700 0.083 0.000 2.418 39 N HA 0.092 4.832 4.740 -0.001 0.000 0.283 39 N C 0.560 176.117 175.510 0.079 0.000 1.267 39 N CA -0.745 52.368 53.050 0.106 0.000 0.975 39 N CB 0.219 38.814 38.487 0.180 0.000 1.167 39 N HN 0.507 nan 8.380 nan 0.000 0.581 40 R N -1.625 118.883 120.500 0.013 0.000 2.377 40 R HA 0.063 4.403 4.340 -0.001 0.000 0.207 40 R C 0.008 176.090 176.300 -0.362 0.000 1.075 40 R CA 1.082 57.057 56.100 -0.208 0.000 1.035 40 R CB -0.721 29.373 30.300 -0.343 0.000 0.857 40 R HN 0.457 nan 8.270 nan 0.000 0.475 41 F N 0.022 119.976 119.950 0.007 0.000 2.682 41 F HA 0.410 4.936 4.527 -0.001 0.000 0.308 41 F C 1.478 177.284 175.800 0.010 0.000 1.093 41 F CA 0.070 58.075 58.000 0.008 0.000 1.244 41 F CB 1.130 40.135 39.000 0.009 0.000 1.052 41 F HN 0.218 nan 8.300 nan 0.000 0.573 42 G N 0.961 109.854 108.800 0.154 0.000 2.153 42 G HA2 -0.317 3.643 3.960 -0.001 0.000 0.252 42 G HA3 -0.317 3.643 3.960 -0.001 0.000 0.252 42 G C 0.174 175.133 174.900 0.098 0.000 0.994 42 G CA 0.050 45.209 45.100 0.099 0.000 0.698 42 G HN 0.264 nan 8.290 nan 0.000 0.521 43 K N 0.678 121.149 120.400 0.119 0.000 2.118 43 K HA 0.703 5.023 4.320 -0.001 0.000 0.254 43 K C 0.930 177.568 176.600 0.062 0.000 0.961 43 K CA 0.142 56.478 56.287 0.082 0.000 0.876 43 K CB 1.313 33.856 32.500 0.072 0.000 1.077 43 K HN 0.324 nan 8.250 nan 0.000 0.440 44 T N -1.708 112.870 114.554 0.041 0.000 2.881 44 T HA 0.464 4.813 4.350 -0.001 0.000 0.278 44 T C 1.173 175.868 174.700 -0.008 0.000 0.982 44 T CA -0.249 61.860 62.100 0.015 0.000 0.989 44 T CB 1.453 70.323 68.868 0.003 0.000 1.058 44 T HN 0.415 nan 8.240 nan 0.000 0.529 45 A N 0.574 123.370 122.820 -0.039 0.000 1.873 45 A HA 0.056 4.376 4.320 -0.001 0.000 0.215 45 A C 2.202 179.716 177.584 -0.117 0.000 1.186 45 A CA 1.447 53.438 52.037 -0.076 0.000 0.616 45 A CB -1.203 17.743 19.000 -0.089 0.000 0.823 45 A HN 0.856 nan 8.150 nan 0.000 0.442 46 L N -0.034 121.129 121.223 -0.100 0.000 2.189 46 L HA -0.270 4.069 4.340 -0.001 0.000 0.214 46 L C 2.502 179.329 176.870 -0.073 0.000 1.097 46 L CA 2.185 56.959 54.840 -0.110 0.000 0.764 46 L CB -0.408 41.623 42.059 -0.048 0.000 0.900 46 L HN 0.510 nan 8.230 nan 0.000 0.436 47 Q N -1.336 118.469 119.800 0.008 0.000 2.083 47 Q HA -0.098 4.242 4.340 -0.001 0.000 0.198 47 Q C 1.822 177.908 176.000 0.143 0.000 0.969 47 Q CA 1.898 57.780 55.803 0.132 0.000 0.838 47 Q CB -0.030 28.765 28.738 0.095 0.000 0.900 47 Q HN 0.633 nan 8.270 nan 0.000 0.436 48 V N -1.720 118.177 119.914 -0.030 0.000 3.621 48 V HA 0.174 4.293 4.120 -0.001 0.000 0.285 48 V C 0.998 176.954 176.094 -0.229 0.000 1.346 48 V CA -0.329 61.941 62.300 -0.049 0.000 1.104 48 V CB -0.920 30.876 31.823 -0.046 0.000 0.913 48 V HN 0.235 nan 8.190 nan 0.000 0.432 49 M N -0.295 119.031 119.600 -0.457 0.000 2.228 49 M HA 0.219 4.699 4.480 -0.001 0.000 0.303 49 M C 0.441 176.381 176.300 -0.600 0.000 1.099 49 M CA 0.227 55.221 55.300 -0.511 0.000 1.171 49 M CB 0.130 32.400 32.600 -0.551 0.000 1.412 49 M HN 0.240 nan 8.290 nan 0.000 0.447 50 M N 2.539 121.913 119.600 -0.377 0.000 2.685 50 M HA 0.127 4.606 4.480 -0.001 0.000 0.316 50 M C -0.753 175.351 176.300 -0.327 0.000 1.523 50 M CA 0.060 55.200 55.300 -0.266 0.000 1.472 50 M CB -0.163 32.314 32.600 -0.205 0.000 1.525 50 M HN 0.812 nan 8.290 nan 0.000 0.471 51 F N 2.737 122.623 119.950 -0.106 0.000 2.271 51 F HA -0.137 4.390 4.527 0.000 0.000 0.302 51 F C 2.125 177.764 175.800 -0.268 0.000 1.063 51 F CA 1.866 59.823 58.000 -0.071 0.000 1.362 51 F CB -0.458 38.600 39.000 0.097 0.000 1.060 51 F HN 0.729 nan 8.300 nan 0.000 0.521 52 G N -2.079 106.346 108.800 -0.626 0.000 2.985 52 G HA2 -0.056 3.903 3.960 -0.001 0.000 0.209 52 G HA3 -0.056 3.903 3.960 -0.001 0.000 0.209 52 G C 0.740 175.291 174.900 -0.582 0.000 1.165 52 G CA 0.321 44.593 45.100 -1.380 0.000 0.776 52 G HN 0.242 nan 8.290 nan 0.000 0.541 53 S N 0.889 116.373 115.700 -0.359 0.000 3.489 53 S HA 0.278 4.747 4.470 -0.001 0.000 0.227 53 S C 1.837 176.335 174.600 -0.171 0.000 1.360 53 S CA -0.079 57.980 58.200 -0.235 0.000 0.934 53 S CB -0.302 62.771 63.200 -0.212 0.000 1.410 53 S HN 0.216 nan 8.310 nan 0.000 0.483 54 T N 2.966 117.442 114.554 -0.129 0.000 2.685 54 T HA -0.222 4.127 4.350 -0.001 0.000 0.268 54 T C 2.143 176.794 174.700 -0.082 0.000 1.034 54 T CA 1.774 63.829 62.100 -0.076 0.000 1.149 54 T CB -0.518 68.324 68.868 -0.043 0.000 0.860 54 T HN 0.734 nan 8.240 nan 0.000 0.449 55 A N 0.811 123.581 122.820 -0.084 0.000 1.940 55 A HA -0.049 4.271 4.320 -0.001 0.000 0.219 55 A C 2.327 179.854 177.584 -0.095 0.000 1.176 55 A CA 1.278 53.270 52.037 -0.076 0.000 0.631 55 A CB -0.736 18.222 19.000 -0.071 0.000 0.814 55 A HN 0.561 nan 8.150 nan 0.000 0.446 56 I N -0.805 119.693 120.570 -0.121 0.000 2.286 56 I HA -0.199 3.971 4.170 -0.001 0.000 0.245 56 I C 2.986 179.015 176.117 -0.146 0.000 1.104 56 I CA 0.835 62.051 61.300 -0.139 0.000 1.397 56 I CB -0.387 37.512 38.000 -0.168 0.000 1.072 56 I HN 0.374 nan 8.210 nan 0.000 0.417 57 A N 0.961 123.692 122.820 -0.150 0.000 1.865 57 A HA -0.256 4.063 4.320 -0.001 0.000 0.217 57 A C 2.248 179.737 177.584 -0.158 0.000 1.191 57 A CA 1.696 53.647 52.037 -0.144 0.000 0.623 57 A CB -0.931 18.009 19.000 -0.101 0.000 0.826 57 A HN 0.358 nan 8.150 nan 0.000 0.444 58 L N -0.219 120.921 121.223 -0.140 0.000 1.970 58 L HA -0.187 4.152 4.340 -0.001 0.000 0.212 58 L C 2.378 179.167 176.870 -0.135 0.000 1.071 58 L CA 2.863 57.609 54.840 -0.156 0.000 0.751 58 L CB -0.762 41.252 42.059 -0.074 0.000 0.889 58 L HN 0.489 nan 8.230 nan 0.000 0.432 59 E N -0.403 119.740 120.200 -0.094 0.000 2.114 59 E HA -0.256 4.093 4.350 -0.001 0.000 0.199 59 E C 2.140 178.695 176.600 -0.075 0.000 1.008 59 E CA 2.017 58.377 56.400 -0.068 0.000 0.810 59 E CB -0.508 29.142 29.700 -0.084 0.000 0.739 59 E HN 0.568 nan 8.360 nan 0.000 0.456 60 L N -0.426 120.731 121.223 -0.109 0.000 2.027 60 L HA -0.150 4.189 4.340 -0.001 0.000 0.206 60 L C 2.506 179.312 176.870 -0.105 0.000 1.074 60 L CA 1.001 55.777 54.840 -0.107 0.000 0.745 60 L CB -0.369 41.615 42.059 -0.124 0.000 0.898 60 L HN 0.211 nan 8.230 nan 0.000 0.433 61 L N -0.511 120.615 121.223 -0.161 0.000 2.275 61 L HA -0.188 4.151 4.340 -0.001 0.000 0.215 61 L C 2.459 179.267 176.870 -0.104 0.000 1.119 61 L CA 1.076 55.795 54.840 -0.201 0.000 0.790 61 L CB -0.363 41.387 42.059 -0.514 0.000 0.919 61 L HN 0.235 nan 8.230 nan 0.000 0.443 62 K N -0.610 119.747 120.400 -0.071 0.000 2.243 62 K HA -0.056 4.264 4.320 -0.001 0.000 0.201 62 K C 1.543 178.171 176.600 0.047 0.000 1.051 62 K CA 0.512 56.821 56.287 0.036 0.000 0.970 62 K CB 0.160 32.689 32.500 0.049 0.000 0.755 62 K HN 0.201 nan 8.250 nan 0.000 0.465 63 Q N -0.237 119.580 119.800 0.027 0.000 2.320 63 Q HA 0.134 4.474 4.340 -0.001 0.000 0.201 63 Q C 0.915 176.927 176.000 0.020 0.000 0.910 63 Q CA 0.414 56.241 55.803 0.041 0.000 0.946 63 Q CB 1.198 29.969 28.738 0.055 0.000 1.062 63 Q HN 0.476 nan 8.270 nan 0.000 0.503 64 G N 0.478 109.286 108.800 0.014 0.000 2.039 64 G HA2 0.064 4.023 3.960 -0.001 0.000 0.207 64 G HA3 0.064 4.023 3.960 -0.001 0.000 0.207 64 G C -0.943 173.949 174.900 -0.013 0.000 1.133 64 G CA -0.153 44.957 45.100 0.017 0.000 1.296 64 G HN 0.864 nan 8.290 nan 0.000 0.459 65 A N -1.009 121.771 122.820 -0.066 0.000 1.478 65 A HA 0.315 4.635 4.320 -0.001 0.000 0.209 65 A C 0.602 178.181 177.584 -0.010 0.000 1.187 65 A CA 1.367 53.362 52.037 -0.070 0.000 0.583 65 A CB -1.584 17.366 19.000 -0.083 0.000 1.272 65 A HN 2.276 nan 8.150 nan 0.000 0.177 66 S N 5.976 121.681 115.700 0.007 0.000 2.507 66 S HA 0.306 4.776 4.470 -0.001 0.000 0.299 66 S C -0.397 174.232 174.600 0.047 0.000 1.214 66 S CA 0.009 58.233 58.200 0.040 0.000 1.137 66 S CB 0.398 63.627 63.200 0.048 0.000 1.009 66 S HN 0.748 nan 8.310 nan 0.000 0.512 67 P HA -0.068 nan 4.420 nan 0.000 0.221 67 P C -0.203 177.150 177.300 0.089 0.000 1.150 67 P CA 0.675 63.822 63.100 0.079 0.000 0.800 67 P CB 0.161 31.921 31.700 0.100 0.000 0.787 68 N N 0.669 119.417 118.700 0.080 0.000 2.500 68 N HA 0.308 5.047 4.740 -0.001 0.000 0.236 68 N C -0.675 174.878 175.510 0.072 0.000 1.022 68 N CA -0.034 53.064 53.050 0.080 0.000 0.935 68 N CB 1.588 40.119 38.487 0.072 0.000 1.147 68 N HN -0.086 nan 8.380 nan 0.000 0.512 69 V N 1.507 121.468 119.914 0.077 0.000 3.120 69 V HA 0.388 4.507 4.120 -0.001 0.000 0.303 69 V C -0.640 175.492 176.094 0.063 0.000 1.238 69 V CA -0.832 61.507 62.300 0.065 0.000 1.008 69 V CB 2.813 34.675 31.823 0.066 0.000 1.064 69 V HN 0.460 nan 8.190 nan 0.000 0.434 70 Q N 0.523 120.348 119.800 0.041 0.000 2.484 70 Q HA 0.477 4.816 4.340 -0.001 0.000 0.285 70 Q C -1.299 174.704 176.000 0.006 0.000 1.097 70 Q CA -0.829 54.982 55.803 0.014 0.000 0.802 70 Q CB 2.765 31.500 28.738 -0.005 0.000 1.444 70 Q HN 0.780 nan 8.270 nan 0.000 0.429 71 D N -0.568 119.818 120.400 -0.023 0.000 2.451 71 D HA 0.144 4.783 4.640 -0.001 0.000 0.259 71 D C 0.537 176.827 176.300 -0.017 0.000 1.201 71 D CA 0.026 54.017 54.000 -0.015 0.000 1.028 71 D CB 1.614 42.392 40.800 -0.036 0.000 1.095 71 D HN 0.453 nan 8.370 nan 0.000 0.539 72 T N -0.222 114.329 114.554 -0.006 0.000 2.746 72 T HA -0.128 4.222 4.350 -0.001 0.000 0.267 72 T C 1.500 176.187 174.700 -0.021 0.000 1.039 72 T CA 1.398 63.496 62.100 -0.003 0.000 1.142 72 T CB -0.120 68.753 68.868 0.008 0.000 0.866 72 T HN 0.398 nan 8.240 nan 0.000 0.444 73 S N 0.494 116.173 115.700 -0.035 0.000 2.803 73 S HA 0.385 4.854 4.470 -0.001 0.000 0.228 73 S C 1.661 176.207 174.600 -0.090 0.000 0.953 73 S CA 0.250 58.418 58.200 -0.053 0.000 0.983 73 S CB -0.515 62.654 63.200 -0.052 0.000 0.784 73 S HN 0.666 nan 8.310 nan 0.000 0.498 74 G N 1.315 110.066 108.800 -0.082 0.000 2.200 74 G HA2 -0.315 3.645 3.960 -0.001 0.000 0.267 74 G HA3 -0.315 3.645 3.960 -0.001 0.000 0.267 74 G C 0.234 174.993 174.900 -0.235 0.000 0.993 74 G CA 0.711 45.745 45.100 -0.111 0.000 0.701 74 G HN 0.659 nan 8.290 nan 0.000 0.524 75 T N 0.279 114.676 114.554 -0.263 0.000 2.828 75 T HA 0.639 4.988 4.350 -0.001 0.000 0.290 75 T C 0.502 175.062 174.700 -0.234 0.000 1.019 75 T CA 0.418 62.254 62.100 -0.440 0.000 1.031 75 T CB 1.685 70.409 68.868 -0.240 0.000 1.001 75 T HN 1.314 nan 8.240 nan 0.000 0.531 76 S N -0.185 115.451 115.700 -0.106 0.000 2.615 76 S HA 0.461 4.930 4.470 -0.001 0.000 0.269 76 S C -2.526 172.176 174.600 0.171 0.000 1.161 76 S CA -1.406 56.868 58.200 0.122 0.000 0.817 76 S CB 1.290 64.599 63.200 0.182 0.000 1.131 76 S HN 0.394 nan 8.310 nan 0.000 0.467 77 P HA -0.262 nan 4.420 nan 0.000 0.222 77 P C 1.835 179.177 177.300 0.069 0.000 1.159 77 P CA 2.597 65.839 63.100 0.237 0.000 0.920 77 P CB -0.728 31.145 31.700 0.288 0.000 0.793 78 V N -2.522 117.453 119.914 0.101 0.000 2.407 78 V HA -0.243 3.876 4.120 -0.001 0.000 0.248 78 V C 2.579 178.629 176.094 -0.073 0.000 1.055 78 V CA 1.848 64.159 62.300 0.019 0.000 1.049 78 V CB -2.030 29.796 31.823 0.005 0.000 0.662 78 V HN 0.148 nan 8.190 nan 0.000 0.455 79 H N 0.716 119.753 119.070 -0.055 0.000 2.293 79 H HA -0.120 4.436 4.556 -0.001 0.000 0.300 79 H C 2.345 177.579 175.328 -0.156 0.000 1.082 79 H CA 2.020 58.028 56.048 -0.067 0.000 1.308 79 H CB -0.278 29.449 29.762 -0.057 0.000 1.375 79 H HN 0.479 nan 8.280 nan 0.000 0.495 80 D N 0.969 121.264 120.400 -0.176 0.000 2.106 80 D HA -0.148 4.492 4.640 -0.001 0.000 0.191 80 D C 2.334 178.355 176.300 -0.464 0.000 0.997 80 D CA 1.286 54.979 54.000 -0.512 0.000 0.834 80 D CB -0.467 39.553 40.800 -1.301 0.000 0.956 80 D HN 0.321 nan 8.370 nan 0.000 0.448 81 A N 1.378 123.933 122.820 -0.442 0.000 1.873 81 A HA -0.167 4.153 4.320 -0.001 0.000 0.218 81 A C 2.388 179.927 177.584 -0.075 0.000 1.193 81 A CA 3.017 54.985 52.037 -0.116 0.000 0.629 81 A CB -0.943 18.075 19.000 0.031 0.000 0.826 81 A HN 0.282 nan 8.150 nan 0.000 0.447 82 A N -0.594 122.192 122.820 -0.057 0.000 1.877 82 A HA -0.173 4.147 4.320 -0.001 0.000 0.216 82 A C 2.287 179.916 177.584 0.075 0.000 1.186 82 A CA 1.851 53.890 52.037 0.002 0.000 0.620 82 A CB -0.526 18.482 19.000 0.013 0.000 0.822 82 A HN 0.582 nan 8.150 nan 0.000 0.443 83 R N -0.209 120.312 120.500 0.034 0.000 2.120 83 R HA -0.128 4.212 4.340 -0.001 0.000 0.234 83 R C 2.102 178.488 176.300 0.143 0.000 1.123 83 R CA 2.110 58.264 56.100 0.091 0.000 0.975 83 R CB -0.461 29.856 30.300 0.028 0.000 0.866 83 R HN 0.642 nan 8.270 nan 0.000 0.446 84 T N -3.982 110.550 114.554 -0.037 0.000 3.067 84 T HA 0.183 4.533 4.350 -0.001 0.000 0.261 84 T C 1.407 175.682 174.700 -0.709 0.000 1.110 84 T CA 0.715 62.727 62.100 -0.145 0.000 1.113 84 T CB 0.447 69.364 68.868 0.081 0.000 0.917 84 T HN 0.443 nan 8.240 nan 0.000 0.499 85 G N 1.012 109.337 108.800 -0.792 0.000 2.175 85 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.244 85 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.244 85 G C -0.073 174.319 174.900 -0.847 0.000 0.982 85 G CA -0.201 44.187 45.100 -1.186 0.000 0.641 85 G HN 0.537 nan 8.290 nan 0.000 0.527 86 F N 1.499 121.346 119.950 -0.172 0.000 2.619 86 F HA 0.482 5.009 4.527 0.001 0.000 0.350 86 F C 1.634 177.371 175.800 -0.105 0.000 1.259 86 F CA -0.392 57.547 58.000 -0.101 0.000 1.204 86 F CB 0.572 39.557 39.000 -0.026 0.000 1.556 86 F HN 0.114 nan 8.300 nan 0.000 0.650 87 L N 2.478 123.645 121.223 -0.092 0.000 2.046 87 L HA -0.214 4.125 4.340 -0.001 0.000 0.208 87 L C 2.210 178.983 176.870 -0.162 0.000 1.077 87 L CA 1.837 56.573 54.840 -0.173 0.000 0.747 87 L CB -0.745 41.190 42.059 -0.206 0.000 0.896 87 L HN 0.544 nan 8.230 nan 0.000 0.432 88 D N -1.667 118.698 120.400 -0.058 0.000 2.157 88 D HA -0.284 4.356 4.640 -0.001 0.000 0.191 88 D C 1.721 178.005 176.300 -0.026 0.000 1.004 88 D CA 2.323 56.301 54.000 -0.036 0.000 0.854 88 D CB -0.980 39.836 40.800 0.026 0.000 0.936 88 D HN 0.417 nan 8.370 nan 0.000 0.446 89 T N 0.650 115.226 114.554 0.037 0.000 2.942 89 T HA -0.019 4.330 4.350 -0.001 0.000 0.265 89 T C 1.944 176.672 174.700 0.047 0.000 1.062 89 T CA 0.404 62.542 62.100 0.062 0.000 1.139 89 T CB -0.270 68.692 68.868 0.157 0.000 0.883 89 T HN 0.052 nan 8.240 nan 0.000 0.468 90 L N 1.285 122.504 121.223 -0.006 0.000 2.083 90 L HA -0.054 4.286 4.340 -0.001 0.000 0.209 90 L C 2.176 178.998 176.870 -0.080 0.000 1.083 90 L CA 1.761 56.579 54.840 -0.037 0.000 0.752 90 L CB -0.374 41.611 42.059 -0.124 0.000 0.899 90 L HN -0.008 nan 8.230 nan 0.000 0.433 91 K N -0.667 119.594 120.400 -0.232 0.000 1.967 91 K HA -0.099 4.220 4.320 -0.001 0.000 0.212 91 K C 2.003 178.630 176.600 0.045 0.000 1.044 91 K CA 1.715 57.893 56.287 -0.182 0.000 0.942 91 K CB -0.911 31.454 32.500 -0.225 0.000 0.726 91 K HN 0.253 nan 8.250 nan 0.000 0.440 92 V N 2.707 122.653 119.914 0.052 0.000 2.252 92 V HA -0.317 3.803 4.120 -0.001 0.000 0.255 92 V C 2.591 178.810 176.094 0.209 0.000 1.071 92 V CA 1.945 64.330 62.300 0.141 0.000 1.050 92 V CB -0.715 31.133 31.823 0.042 0.000 0.654 92 V HN 0.275 nan 8.190 nan 0.000 0.448 93 L N -0.800 120.498 121.223 0.125 0.000 1.971 93 L HA -0.220 4.120 4.340 -0.001 0.000 0.215 93 L C 2.503 179.485 176.870 0.186 0.000 1.072 93 L CA 1.741 56.664 54.840 0.138 0.000 0.758 93 L CB -0.634 41.504 42.059 0.132 0.000 0.889 93 L HN 0.214 nan 8.230 nan 0.000 0.433 94 V N -0.019 120.007 119.914 0.186 0.000 2.220 94 V HA -0.282 3.837 4.120 -0.001 0.000 0.246 94 V C 2.423 178.620 176.094 0.172 0.000 1.049 94 V CA 2.003 64.423 62.300 0.200 0.000 1.003 94 V CB -0.643 31.368 31.823 0.313 0.000 0.634 94 V HN 0.524 nan 8.190 nan 0.000 0.444 95 E N -0.265 120.039 120.200 0.173 0.000 2.339 95 E HA -0.263 4.087 4.350 -0.001 0.000 0.201 95 E C 1.276 177.841 176.600 -0.059 0.000 1.015 95 E CA 1.518 57.962 56.400 0.072 0.000 0.841 95 E CB -0.438 29.301 29.700 0.066 0.000 0.754 95 E HN 0.775 nan 8.360 nan 0.000 0.508 96 H N -1.100 118.006 119.070 0.059 0.000 2.487 96 H HA 0.314 4.870 4.556 -0.001 0.000 0.290 96 H C 1.076 176.434 175.328 0.050 0.000 1.081 96 H CA 0.415 56.492 56.048 0.048 0.000 1.116 96 H CB 0.896 30.683 29.762 0.042 0.000 1.560 96 H HN 0.283 nan 8.280 nan 0.000 0.548 97 G N -0.052 108.816 108.800 0.114 0.000 2.175 97 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.244 97 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.244 97 G C 0.663 175.622 174.900 0.097 0.000 0.982 97 G CA -0.029 45.125 45.100 0.090 0.000 0.641 97 G HN 0.683 nan 8.290 nan 0.000 0.527 98 A N -0.004 122.888 122.820 0.121 0.000 2.531 98 A HA 0.471 4.790 4.320 -0.001 0.000 0.236 98 A C 0.253 177.891 177.584 0.091 0.000 1.062 98 A CA 1.082 53.185 52.037 0.110 0.000 0.760 98 A CB 0.199 19.274 19.000 0.125 0.000 0.995 98 A HN 0.688 nan 8.150 nan 0.000 0.501 99 D N 1.620 122.067 120.400 0.078 0.000 2.274 99 D HA 0.396 5.035 4.640 -0.001 0.000 0.239 99 D C 0.837 177.165 176.300 0.047 0.000 1.104 99 D CA -0.421 53.614 54.000 0.059 0.000 0.840 99 D CB 1.093 41.927 40.800 0.056 0.000 1.100 99 D HN 0.089 nan 8.370 nan 0.000 0.477 100 V N 4.001 123.934 119.914 0.031 0.000 2.548 100 V HA -0.109 4.011 4.120 -0.001 0.000 0.249 100 V C 1.464 177.549 176.094 -0.015 0.000 1.055 100 V CA 1.026 63.329 62.300 0.005 0.000 1.065 100 V CB -0.436 31.386 31.823 -0.001 0.000 0.681 100 V HN 0.691 nan 8.190 nan 0.000 0.462 101 N N 0.605 119.309 118.700 0.006 0.000 2.416 101 N HA 0.058 4.798 4.740 -0.001 0.000 0.215 101 N C 0.027 175.561 175.510 0.039 0.000 1.208 101 N CA 0.170 53.231 53.050 0.018 0.000 0.834 101 N CB 1.022 39.521 38.487 0.019 0.000 1.072 101 N HN 0.328 nan 8.380 nan 0.000 0.472 102 V N 2.345 122.291 119.914 0.052 0.000 2.383 102 V HA 0.330 4.449 4.120 -0.001 0.000 0.275 102 V C -2.343 173.856 176.094 0.175 0.000 1.036 102 V CA -1.980 60.384 62.300 0.107 0.000 0.889 102 V CB 1.560 33.464 31.823 0.136 0.000 0.985 102 V HN -0.005 nan 8.190 nan 0.000 0.459 103 P HA 0.246 nan 4.420 nan 0.000 0.275 103 P C -1.133 176.247 177.300 0.134 0.000 1.228 103 P CA -0.177 63.001 63.100 0.130 0.000 0.786 103 P CB 0.558 32.281 31.700 0.039 0.000 0.927 104 D N 0.764 121.226 120.400 0.103 0.000 2.466 104 D HA 0.127 4.766 4.640 -0.001 0.000 0.262 104 D C 1.576 177.829 176.300 -0.078 0.000 1.177 104 D CA -0.596 53.332 54.000 -0.121 0.000 1.035 104 D CB 0.026 40.700 40.800 -0.210 0.000 1.105 104 D HN 0.392 nan 8.370 nan 0.000 0.551 105 G N -0.779 107.962 108.800 -0.097 0.000 2.503 105 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.221 105 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.221 105 G C 1.349 176.220 174.900 -0.048 0.000 1.131 105 G CA 1.751 46.815 45.100 -0.061 0.000 0.756 105 G HN 0.726 nan 8.290 nan 0.000 0.572 106 T N -2.795 111.727 114.554 -0.053 0.000 3.188 106 T HA 0.430 4.780 4.350 -0.001 0.000 0.250 106 T C 1.834 176.492 174.700 -0.070 0.000 1.077 106 T CA 0.703 62.773 62.100 -0.049 0.000 0.967 106 T CB 0.137 68.980 68.868 -0.042 0.000 1.006 106 T HN 1.368 nan 8.240 nan 0.000 0.552 107 G N 1.245 110.000 108.800 -0.075 0.000 2.299 107 G HA2 -0.148 3.812 3.960 -0.001 0.000 0.237 107 G HA3 -0.148 3.812 3.960 -0.001 0.000 0.237 107 G C 0.497 175.264 174.900 -0.222 0.000 1.027 107 G CA -0.167 44.868 45.100 -0.108 0.000 0.619 107 G HN 1.324 nan 8.290 nan 0.000 0.513 108 A N 0.965 123.628 122.820 -0.263 0.000 2.540 108 A HA 0.594 4.914 4.320 -0.001 0.000 0.239 108 A C 0.754 178.247 177.584 -0.151 0.000 1.061 108 A CA 0.883 52.652 52.037 -0.447 0.000 0.758 108 A CB -0.107 18.802 19.000 -0.153 0.000 0.991 108 A HN 1.757 nan 8.150 nan 0.000 0.502 109 L N 0.314 121.485 121.223 -0.088 0.000 2.298 109 L HA 0.664 5.004 4.340 -0.001 0.000 0.268 109 L C -2.184 174.706 176.870 0.034 0.000 1.010 109 L CA -2.410 52.470 54.840 0.066 0.000 0.812 109 L CB 0.386 42.492 42.059 0.079 0.000 1.331 109 L HN 0.366 nan 8.230 nan 0.000 0.450 110 P HA -0.301 nan 4.420 nan 0.000 0.218 110 P C 1.723 179.018 177.300 -0.009 0.000 1.132 110 P CA 2.058 65.048 63.100 -0.183 0.000 0.968 110 P CB 0.082 31.673 31.700 -0.180 0.000 0.783 111 I N -2.411 118.170 120.570 0.019 0.000 2.315 111 I HA -0.334 3.836 4.170 -0.001 0.000 0.251 111 I C 2.061 178.183 176.117 0.008 0.000 1.125 111 I CA 1.691 62.998 61.300 0.013 0.000 1.392 111 I CB -0.282 37.707 38.000 -0.018 0.000 1.065 111 I HN 0.037 nan 8.210 nan 0.000 0.424 112 H N 0.371 119.430 119.070 -0.018 0.000 2.321 112 H HA -0.155 4.400 4.556 -0.001 0.000 0.300 112 H C 2.154 177.472 175.328 -0.017 0.000 1.087 112 H CA 2.037 58.079 56.048 -0.010 0.000 1.319 112 H CB -0.185 29.581 29.762 0.008 0.000 1.379 112 H HN 0.275 nan 8.280 nan 0.000 0.501 113 L N -0.401 120.898 121.223 0.127 0.000 2.012 113 L HA -0.214 4.125 4.340 -0.001 0.000 0.210 113 L C 2.764 179.633 176.870 -0.001 0.000 1.073 113 L CA 1.044 55.920 54.840 0.059 0.000 0.748 113 L CB -0.720 41.378 42.059 0.064 0.000 0.891 113 L HN 0.351 nan 8.230 nan 0.000 0.431 114 A N -0.013 122.814 122.820 0.011 0.000 1.865 114 A HA -0.173 4.147 4.320 -0.001 0.000 0.217 114 A C 2.359 179.881 177.584 -0.104 0.000 1.191 114 A CA 2.047 54.077 52.037 -0.012 0.000 0.623 114 A CB -0.961 18.066 19.000 0.045 0.000 0.826 114 A HN 0.188 nan 8.150 nan 0.000 0.444 115 V N -0.097 119.774 119.914 -0.071 0.000 2.287 115 V HA -0.296 3.823 4.120 -0.001 0.000 0.248 115 V C 2.787 178.819 176.094 -0.104 0.000 1.053 115 V CA 2.192 64.439 62.300 -0.089 0.000 1.027 115 V CB -0.800 30.968 31.823 -0.092 0.000 0.646 115 V HN 0.565 nan 8.190 nan 0.000 0.447 116 Q N -0.368 119.386 119.800 -0.077 0.000 2.112 116 Q HA -0.252 4.088 4.340 -0.001 0.000 0.206 116 Q C 2.278 178.200 176.000 -0.129 0.000 0.987 116 Q CA 1.909 57.671 55.803 -0.069 0.000 0.858 116 Q CB -0.236 28.489 28.738 -0.022 0.000 0.905 116 Q HN 0.603 nan 8.270 nan 0.000 0.420 117 E N -1.452 118.611 120.200 -0.228 0.000 2.299 117 E HA 0.066 4.416 4.350 -0.001 0.000 0.193 117 E C 0.742 177.047 176.600 -0.492 0.000 0.998 117 E CA 0.818 56.980 56.400 -0.398 0.000 0.851 117 E CB 0.068 29.389 29.700 -0.633 0.000 0.795 117 E HN 0.506 nan 8.360 nan 0.000 0.492 118 G N 0.846 109.407 108.800 -0.398 0.000 2.130 118 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.216 118 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.216 118 G C -0.440 174.337 174.900 -0.206 0.000 0.999 118 G CA -0.020 44.930 45.100 -0.250 0.000 0.686 118 G HN 0.264 nan 8.290 nan 0.000 0.515 119 H N 1.343 120.383 119.070 -0.049 0.000 3.092 119 H HA 0.329 4.885 4.556 -0.000 0.000 0.263 119 H C 1.878 177.185 175.328 -0.035 0.000 1.611 119 H CA 0.479 56.491 56.048 -0.059 0.000 1.457 119 H CB -0.031 29.679 29.762 -0.087 0.000 1.731 119 H HN 0.214 nan 8.280 nan 0.000 0.532 120 T N 2.153 116.744 114.554 0.060 0.000 2.592 120 T HA -0.287 4.062 4.350 -0.001 0.000 0.267 120 T C 2.228 176.958 174.700 0.050 0.000 1.060 120 T CA 2.198 64.319 62.100 0.035 0.000 1.167 120 T CB -0.054 68.826 68.868 0.019 0.000 0.863 120 T HN 0.698 nan 8.240 nan 0.000 0.431 121 A N 0.388 123.238 122.820 0.051 0.000 2.070 121 A HA 0.013 4.333 4.320 -0.001 0.000 0.220 121 A C 2.533 180.178 177.584 0.101 0.000 1.159 121 A CA 1.198 53.270 52.037 0.059 0.000 0.656 121 A CB -0.675 18.344 19.000 0.031 0.000 0.800 121 A HN 0.404 nan 8.150 nan 0.000 0.453 122 V N -0.781 119.192 119.914 0.099 0.000 2.283 122 V HA -0.184 3.936 4.120 -0.001 0.000 0.243 122 V C 2.512 178.710 176.094 0.174 0.000 1.039 122 V CA 1.727 64.115 62.300 0.146 0.000 1.016 122 V CB -0.937 30.956 31.823 0.116 0.000 0.650 122 V HN 0.327 nan 8.190 nan 0.000 0.449 123 V N 0.324 120.298 119.914 0.099 0.000 2.317 123 V HA -0.324 3.795 4.120 -0.001 0.000 0.251 123 V C 2.770 178.892 176.094 0.048 0.000 1.065 123 V CA 2.606 64.936 62.300 0.050 0.000 1.049 123 V CB -0.826 31.005 31.823 0.013 0.000 0.651 123 V HN 0.658 nan 8.190 nan 0.000 0.450 124 S N -0.435 115.305 115.700 0.067 0.000 2.351 124 S HA -0.264 4.205 4.470 -0.001 0.000 0.220 124 S C 1.972 176.619 174.600 0.077 0.000 1.035 124 S CA 2.125 60.360 58.200 0.058 0.000 1.031 124 S CB -0.553 62.687 63.200 0.067 0.000 0.928 124 S HN 0.586 nan 8.310 nan 0.000 0.433 125 F N 1.856 121.804 119.950 -0.004 0.000 2.120 125 F HA -0.047 4.480 4.527 -0.000 0.000 0.300 125 F C 1.828 177.626 175.800 -0.003 0.000 1.095 125 F CA 1.694 59.693 58.000 -0.001 0.000 1.249 125 F CB -0.297 38.705 39.000 0.004 0.000 0.995 125 F HN 0.238 nan 8.300 nan 0.000 0.480 126 L N -0.305 120.865 121.223 -0.088 0.000 2.049 126 L HA -0.042 4.298 4.340 -0.001 0.000 0.203 126 L C 2.900 179.671 176.870 -0.165 0.000 1.074 126 L CA 0.891 55.624 54.840 -0.177 0.000 0.749 126 L CB -1.394 40.677 42.059 0.020 0.000 0.907 126 L HN 0.219 nan 8.230 nan 0.000 0.439 127 A N 0.785 123.550 122.820 -0.092 0.000 1.923 127 A HA -0.400 3.919 4.320 -0.001 0.000 0.222 127 A C 2.495 180.022 177.584 -0.095 0.000 1.258 127 A CA 2.756 54.745 52.037 -0.080 0.000 0.670 127 A CB -1.090 17.875 19.000 -0.059 0.000 0.834 127 A HN 0.480 nan 8.150 nan 0.000 0.470 128 A N -0.079 122.666 122.820 -0.125 0.000 1.852 128 A HA -0.254 4.065 4.320 -0.001 0.000 0.217 128 A C 1.777 179.289 177.584 -0.119 0.000 1.215 128 A CA 1.967 53.930 52.037 -0.122 0.000 0.641 128 A CB -0.862 18.041 19.000 -0.161 0.000 0.838 128 A HN 0.730 nan 8.150 nan 0.000 0.450 129 E N 0.199 120.296 120.200 -0.171 0.000 2.502 129 E HA 0.127 4.477 4.350 -0.001 0.000 0.194 129 E C -0.038 176.509 176.600 -0.089 0.000 1.062 129 E CA 0.200 56.519 56.400 -0.134 0.000 0.867 129 E CB 0.005 29.595 29.700 -0.184 0.000 0.888 129 E HN 0.392 nan 8.360 nan 0.000 0.510 130 S N 1.325 116.977 115.700 -0.079 0.000 2.565 130 S HA 0.121 4.590 4.470 -0.001 0.000 0.290 130 S C -0.356 174.236 174.600 -0.013 0.000 1.150 130 S CA -0.949 57.227 58.200 -0.039 0.000 1.058 130 S CB 1.327 64.505 63.200 -0.036 0.000 1.032 130 S HN 0.104 nan 8.310 nan 0.000 0.510 131 D N 1.892 122.302 120.400 0.017 0.000 2.383 131 D HA 0.083 4.722 4.640 -0.001 0.000 0.245 131 D C 0.575 176.911 176.300 0.060 0.000 1.263 131 D CA -0.175 53.853 54.000 0.046 0.000 0.936 131 D CB -0.194 40.642 40.800 0.059 0.000 1.053 131 D HN 0.437 nan 8.370 nan 0.000 0.507 132 L N 2.665 123.906 121.223 0.031 0.000 2.650 132 L HA 0.012 4.352 4.340 -0.001 0.000 0.235 132 L C 1.490 178.378 176.870 0.029 0.000 1.149 132 L CA 0.278 55.115 54.840 -0.005 0.000 0.887 132 L CB -0.415 41.612 42.059 -0.054 0.000 1.021 132 L HN 0.561 nan 8.230 nan 0.000 0.441 133 H N -0.789 118.286 119.070 0.009 0.000 2.595 133 H HA 0.168 4.724 4.556 -0.001 0.000 0.265 133 H C 0.821 176.179 175.328 0.051 0.000 0.953 133 H CA -0.465 55.594 56.048 0.019 0.000 1.197 133 H CB 0.641 30.410 29.762 0.012 0.000 1.438 133 H HN 0.036 nan 8.280 nan 0.000 0.531 134 R N 2.249 122.878 120.500 0.214 0.000 2.585 134 R HA -0.004 4.335 4.340 -0.001 0.000 0.275 134 R C -0.070 176.377 176.300 0.244 0.000 1.018 134 R CA 0.067 56.278 56.100 0.185 0.000 1.072 134 R CB 0.268 30.669 30.300 0.167 0.000 0.953 134 R HN 0.405 nan 8.270 nan 0.000 0.419 135 R N 0.568 121.157 120.500 0.149 0.000 2.404 135 R HA 0.281 4.620 4.340 -0.001 0.000 0.291 135 R C -0.137 176.194 176.300 0.051 0.000 1.025 135 R CA -0.824 55.362 56.100 0.143 0.000 0.991 135 R CB 0.351 30.705 30.300 0.090 0.000 1.053 135 R HN 0.397 nan 8.270 nan 0.000 0.479 136 D N 1.255 121.720 120.400 0.108 0.000 2.384 136 D HA 0.225 4.865 4.640 -0.001 0.000 0.244 136 D C 0.905 177.186 176.300 -0.032 0.000 1.251 136 D CA 0.446 54.423 54.000 -0.039 0.000 0.961 136 D CB 0.948 41.832 40.800 0.140 0.000 1.116 136 D HN 0.570 nan 8.370 nan 0.000 0.484 137 A N 1.248 124.040 122.820 -0.047 0.000 1.969 137 A HA -0.106 4.214 4.320 -0.001 0.000 0.218 137 A C 1.913 179.496 177.584 -0.001 0.000 1.169 137 A CA 1.115 53.136 52.037 -0.026 0.000 0.635 137 A CB -0.309 18.675 19.000 -0.027 0.000 0.810 137 A HN 0.576 nan 8.150 nan 0.000 0.445 138 R N -1.071 119.437 120.500 0.013 0.000 2.346 138 R HA 0.201 4.541 4.340 -0.001 0.000 0.225 138 R C 1.295 177.614 176.300 0.032 0.000 0.987 138 R CA 0.501 56.614 56.100 0.022 0.000 1.106 138 R CB -0.300 30.016 30.300 0.027 0.000 1.090 138 R HN 0.670 nan 8.270 nan 0.000 0.502 139 G N 0.776 109.598 108.800 0.036 0.000 2.212 139 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.266 139 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.266 139 G C 0.208 175.152 174.900 0.074 0.000 0.978 139 G CA 0.051 45.180 45.100 0.047 0.000 0.632 139 G HN 0.230 nan 8.290 nan 0.000 0.537 140 L N 1.637 122.916 121.223 0.093 0.000 2.417 140 L HA 0.555 4.895 4.340 -0.001 0.000 0.268 140 L C 1.442 178.416 176.870 0.172 0.000 1.158 140 L CA 0.120 55.023 54.840 0.103 0.000 0.819 140 L CB 0.885 42.995 42.059 0.084 0.000 1.112 140 L HN 0.392 nan 8.230 nan 0.000 0.458 141 T N -1.332 113.264 114.554 0.070 0.000 2.897 141 T HA 0.382 4.732 4.350 -0.001 0.000 0.278 141 T C -1.986 172.599 174.700 -0.192 0.000 0.981 141 T CA -1.931 60.178 62.100 0.016 0.000 0.973 141 T CB 1.689 70.548 68.868 -0.015 0.000 1.092 141 T HN 0.280 nan 8.240 nan 0.000 0.543 142 P HA -0.123 nan 4.420 nan 0.000 0.214 142 P C 1.779 178.961 177.300 -0.196 0.000 1.169 142 P CA 0.606 63.468 63.100 -0.396 0.000 0.908 142 P CB -0.121 31.397 31.700 -0.304 0.000 0.791 143 L N 0.560 121.699 121.223 -0.141 0.000 2.012 143 L HA -0.204 4.136 4.340 -0.001 0.000 0.210 143 L C 1.924 178.748 176.870 -0.076 0.000 1.073 143 L CA 1.953 56.734 54.840 -0.097 0.000 0.748 143 L CB -1.660 40.346 42.059 -0.089 0.000 0.891 143 L HN 0.021 nan 8.230 nan 0.000 0.431 144 E N -0.715 119.444 120.200 -0.068 0.000 2.153 144 E HA -0.243 4.106 4.350 -0.001 0.000 0.194 144 E C 2.099 178.678 176.600 -0.035 0.000 0.988 144 E CA 1.373 57.749 56.400 -0.041 0.000 0.811 144 E CB -0.370 29.318 29.700 -0.020 0.000 0.746 144 E HN 0.468 nan 8.360 nan 0.000 0.466 145 L N 0.845 122.038 121.223 -0.049 0.000 2.162 145 L HA 0.120 4.460 4.340 -0.001 0.000 0.205 145 L C 2.234 179.076 176.870 -0.046 0.000 1.086 145 L CA 1.554 56.373 54.840 -0.035 0.000 0.778 145 L CB -0.551 41.490 42.059 -0.030 0.000 0.928 145 L HN -0.006 nan 8.230 nan 0.000 0.446 146 A N -0.075 122.706 122.820 -0.066 0.000 1.917 146 A HA -0.207 4.113 4.320 -0.001 0.000 0.219 146 A C 2.285 179.842 177.584 -0.045 0.000 1.182 146 A CA 2.287 54.288 52.037 -0.060 0.000 0.633 146 A CB -0.936 18.023 19.000 -0.068 0.000 0.819 146 A HN 0.503 nan 8.150 nan 0.000 0.448 147 L N -1.168 120.030 121.223 -0.042 0.000 2.005 147 L HA -0.210 4.129 4.340 -0.001 0.000 0.207 147 L C 2.889 179.744 176.870 -0.025 0.000 1.072 147 L CA 1.684 56.505 54.840 -0.032 0.000 0.744 147 L CB -0.488 41.552 42.059 -0.031 0.000 0.895 147 L HN 0.526 nan 8.230 nan 0.000 0.433 148 Q N -0.105 119.681 119.800 -0.022 0.000 2.268 148 Q HA -0.245 4.094 4.340 -0.001 0.000 0.210 148 Q C 2.262 178.251 176.000 -0.017 0.000 0.988 148 Q CA 1.504 57.298 55.803 -0.015 0.000 0.883 148 Q CB 0.154 28.887 28.738 -0.009 0.000 0.911 148 Q HN 0.390 nan 8.270 nan 0.000 0.430 149 R N -1.630 118.857 120.500 -0.023 0.000 2.075 149 R HA 0.026 4.366 4.340 -0.001 0.000 0.220 149 R C 1.329 177.614 176.300 -0.025 0.000 1.118 149 R CA 1.176 57.261 56.100 -0.025 0.000 0.986 149 R CB 0.133 30.413 30.300 -0.034 0.000 0.884 149 R HN 0.415 nan 8.270 nan 0.000 0.439 150 G N -0.016 108.768 108.800 -0.027 0.000 2.151 150 G HA2 -0.190 3.770 3.960 -0.001 0.000 0.156 150 G HA3 -0.190 3.770 3.960 -0.001 0.000 0.156 150 G C -0.001 174.883 174.900 -0.026 0.000 1.017 150 G CA 0.029 45.114 45.100 -0.024 0.000 0.686 150 G HN 0.464 nan 8.290 nan 0.000 0.503 151 A N 0.358 123.159 122.820 -0.032 0.000 2.990 151 A HA 0.599 4.919 4.320 -0.001 0.000 0.282 151 A C 1.489 179.055 177.584 -0.030 0.000 1.688 151 A CA 1.194 53.211 52.037 -0.034 0.000 1.391 151 A CB 0.234 19.208 19.000 -0.044 0.000 1.112 151 A HN 0.683 nan 8.150 nan 0.000 0.588 152 Q N 2.330 122.115 119.800 -0.024 0.000 1.943 152 Q HA -0.280 4.060 4.340 -0.001 0.000 0.213 152 Q C 1.662 177.649 176.000 -0.021 0.000 1.017 152 Q CA 2.875 58.665 55.803 -0.021 0.000 0.874 152 Q CB -0.290 28.438 28.738 -0.017 0.000 0.960 152 Q HN 0.836 nan 8.270 nan 0.000 0.417 153 D N -0.088 120.302 120.400 -0.018 0.000 2.200 153 D HA -0.262 4.377 4.640 -0.001 0.000 0.192 153 D C 2.010 178.300 176.300 -0.018 0.000 1.008 153 D CA 1.935 55.926 54.000 -0.015 0.000 0.872 153 D CB -0.677 40.117 40.800 -0.011 0.000 0.923 153 D HN 0.430 nan 8.370 nan 0.000 0.447 154 L N 0.467 121.676 121.223 -0.024 0.000 1.988 154 L HA -0.153 4.186 4.340 -0.001 0.000 0.207 154 L C 3.048 179.897 176.870 -0.035 0.000 1.071 154 L CA 0.880 55.702 54.840 -0.031 0.000 0.744 154 L CB -0.613 41.421 42.059 -0.041 0.000 0.893 154 L HN -0.044 nan 8.230 nan 0.000 0.433 155 V N 0.306 120.198 119.914 -0.037 0.000 2.277 155 V HA -0.392 3.727 4.120 -0.001 0.000 0.253 155 V C 2.234 178.307 176.094 -0.035 0.000 1.067 155 V CA 2.227 64.504 62.300 -0.039 0.000 1.047 155 V CB -0.740 31.063 31.823 -0.034 0.000 0.649 155 V HN 0.497 nan 8.190 nan 0.000 0.447 156 D N 0.052 120.436 120.400 -0.028 0.000 2.092 156 D HA -0.169 4.470 4.640 -0.001 0.000 0.193 156 D C 2.087 178.373 176.300 -0.024 0.000 0.994 156 D CA 1.889 55.875 54.000 -0.024 0.000 0.828 156 D CB -0.310 40.479 40.800 -0.018 0.000 0.963 156 D HN 0.471 nan 8.370 nan 0.000 0.450 157 I N 1.045 121.602 120.570 -0.023 0.000 2.118 157 I HA -0.287 3.883 4.170 -0.001 0.000 0.241 157 I C 2.660 178.759 176.117 -0.031 0.000 1.070 157 I CA 0.949 62.235 61.300 -0.022 0.000 1.327 157 I CB -0.485 37.505 38.000 -0.017 0.000 1.034 157 I HN -0.021 nan 8.210 nan 0.000 0.405 158 L N -0.085 121.114 121.223 -0.040 0.000 2.013 158 L HA -0.286 4.054 4.340 -0.001 0.000 0.212 158 L C 2.733 179.573 176.870 -0.049 0.000 1.073 158 L CA 1.424 56.233 54.840 -0.051 0.000 0.753 158 L CB -0.757 41.264 42.059 -0.062 0.000 0.890 158 L HN 0.263 nan 8.230 nan 0.000 0.432 159 Q N 0.200 119.974 119.800 -0.043 0.000 2.182 159 Q HA -0.152 4.187 4.340 -0.001 0.000 0.213 159 Q C 1.158 177.135 176.000 -0.038 0.000 1.000 159 Q CA 1.642 57.421 55.803 -0.040 0.000 0.889 159 Q CB -0.665 28.054 28.738 -0.032 0.000 0.932 159 Q HN 0.554 nan 8.270 nan 0.000 0.415 160 G N 0.000 108.780 108.800 -0.034 0.000 5.446 160 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 160 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 160 G CA 0.000 45.081 45.100 -0.031 0.000 0.502 160 G HN 0.000 nan 8.290 nan 0.000 0.925