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 3hhc_1_B DATA FIRST_RESID 4 DATA SEQUENCE cHIAQFKSLS PQELQAFKRA KDALEESLLL KDCKcRSRLF PRTWDLRQLQ DATA SEQUENCE VRERPVALEA ELALTLKVLE ATADTDPALG DVLDQPLHTL HHILSQLRAc DATA SEQUENCE IQPXXXAGPR TRGRLHHWLH RLQEAPKKES PGcLEASVTF NLFRLLTRDL DATA SEQUENCE NcVASGDLcV 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 c HA 0.000 nan 4.570 nan 0.000 0.325 4 c C 0.000 174.143 174.090 0.088 0.000 1.270 4 c CA 0.000 56.370 56.329 0.068 0.000 1.963 4 c CB 0.000 42.536 42.510 0.043 0.000 2.134 5 H N 5.880 124.954 119.070 0.005 0.000 2.661 5 H HA 0.540 5.096 4.556 0.000 0.000 0.290 5 H C 1.221 176.537 175.328 -0.020 0.000 1.082 5 H CA -0.416 55.622 56.048 -0.016 0.000 1.234 5 H CB 0.710 30.450 29.762 -0.036 0.000 1.387 5 H HN 0.643 nan 8.280 nan 0.000 0.476 6 I N 1.660 122.085 120.570 -0.241 0.000 3.854 6 I HA 0.287 4.458 4.170 0.000 0.000 0.312 6 I C 1.576 177.548 176.117 -0.242 0.000 1.273 6 I CA 0.760 61.995 61.300 -0.107 0.000 1.298 6 I CB -0.906 37.094 38.000 0.000 0.000 1.071 6 I HN 0.548 nan 8.210 nan 0.000 0.428 7 A N 2.507 125.006 122.820 -0.534 0.000 2.131 7 A HA -0.221 4.099 4.320 0.000 0.000 0.220 7 A C 2.308 179.738 177.584 -0.256 0.000 1.158 7 A CA 1.818 53.625 52.037 -0.384 0.000 0.665 7 A CB -0.755 17.994 19.000 -0.417 0.000 0.795 7 A HN 0.789 nan 8.150 nan 0.000 0.460 8 Q N -1.881 117.730 119.800 -0.316 0.000 2.297 8 Q HA 0.007 4.347 4.340 0.000 0.000 0.204 8 Q C 0.948 176.761 176.000 -0.312 0.000 0.962 8 Q CA 1.095 56.751 55.803 -0.244 0.000 0.879 8 Q CB -0.412 28.140 28.738 -0.310 0.000 0.947 8 Q HN 0.682 nan 8.270 nan 0.000 0.462 9 F N 0.777 120.732 119.950 0.007 0.000 2.641 9 F HA 0.317 4.844 4.527 0.000 0.000 0.302 9 F C 1.566 177.346 175.800 -0.033 0.000 1.098 9 F CA -0.544 57.455 58.000 -0.003 0.000 1.318 9 F CB 0.472 39.465 39.000 -0.012 0.000 1.035 9 F HN -0.071 nan 8.300 nan 0.000 0.551 10 K N 0.593 121.040 120.400 0.078 0.000 2.057 10 K HA -0.081 4.239 4.320 0.000 0.000 0.207 10 K C 0.839 177.455 176.600 0.027 0.000 1.049 10 K CA 1.267 57.572 56.287 0.029 0.000 0.931 10 K CB -0.106 32.389 32.500 -0.009 0.000 0.714 10 K HN 0.207 nan 8.250 nan 0.000 0.440 11 S N 0.304 116.028 115.700 0.039 0.000 2.513 11 S HA 0.594 5.064 4.470 0.000 0.000 0.299 11 S C -0.815 173.826 174.600 0.068 0.000 1.087 11 S CA -1.143 57.078 58.200 0.035 0.000 1.012 11 S CB 1.693 64.907 63.200 0.023 0.000 1.044 11 S HN -0.056 nan 8.310 nan 0.000 0.485 12 L N 1.977 123.232 121.223 0.054 0.000 2.346 12 L HA 0.606 4.946 4.340 0.000 0.000 0.276 12 L C 0.538 177.448 176.870 0.068 0.000 1.006 12 L CA -0.381 54.504 54.840 0.075 0.000 0.817 12 L CB 1.923 44.002 42.059 0.034 0.000 1.272 12 L HN 0.891 nan 8.230 nan 0.000 0.421 13 S N 3.826 119.578 115.700 0.086 0.000 2.560 13 S HA 0.182 4.653 4.470 0.000 0.000 0.284 13 S C -1.282 173.368 174.600 0.085 0.000 1.327 13 S CA -0.785 57.462 58.200 0.078 0.000 1.055 13 S CB 0.608 63.857 63.200 0.082 0.000 0.868 13 S HN 0.550 nan 8.310 nan 0.000 0.506 14 P HA -0.145 nan 4.420 nan 0.000 0.222 14 P C 1.278 178.631 177.300 0.089 0.000 1.147 14 P CA 0.896 64.044 63.100 0.080 0.000 0.790 14 P CB 0.138 31.876 31.700 0.062 0.000 0.780 15 Q N 1.348 121.198 119.800 0.083 0.000 2.045 15 Q HA -0.216 4.124 4.340 0.000 0.000 0.206 15 Q C 2.163 178.233 176.000 0.117 0.000 0.991 15 Q CA 2.146 57.999 55.803 0.084 0.000 0.851 15 Q CB -0.634 28.147 28.738 0.072 0.000 0.911 15 Q HN 0.300 nan 8.270 nan 0.000 0.418 16 E N -0.159 120.133 120.200 0.153 0.000 2.072 16 E HA -0.140 4.210 4.350 0.000 0.000 0.191 16 E C 2.172 178.968 176.600 0.326 0.000 0.985 16 E CA 1.130 57.679 56.400 0.248 0.000 0.801 16 E CB -0.176 29.689 29.700 0.276 0.000 0.750 16 E HN 0.348 nan 8.360 nan 0.000 0.452 17 L N 0.885 122.241 121.223 0.222 0.000 2.012 17 L HA -0.267 4.073 4.340 0.000 0.000 0.210 17 L C 2.751 179.751 176.870 0.217 0.000 1.073 17 L CA 1.313 56.282 54.840 0.215 0.000 0.748 17 L CB -0.321 41.829 42.059 0.152 0.000 0.891 17 L HN 0.144 nan 8.230 nan 0.000 0.431 18 Q N -0.023 119.869 119.800 0.153 0.000 2.226 18 Q HA -0.168 4.172 4.340 0.000 0.000 0.204 18 Q C 2.010 178.077 176.000 0.112 0.000 0.975 18 Q CA 1.816 57.687 55.803 0.113 0.000 0.866 18 Q CB -0.116 28.669 28.738 0.079 0.000 0.915 18 Q HN 0.471 nan 8.270 nan 0.000 0.440 19 A N -0.873 122.026 122.820 0.133 0.000 1.874 19 A HA -0.037 4.283 4.320 0.000 0.000 0.214 19 A C 1.773 179.386 177.584 0.047 0.000 1.189 19 A CA 0.955 53.031 52.037 0.066 0.000 0.615 19 A CB -0.838 18.182 19.000 0.033 0.000 0.830 19 A HN 0.446 nan 8.150 nan 0.000 0.443 20 F N 0.280 120.265 119.950 0.058 0.000 2.307 20 F HA -0.111 4.416 4.527 0.000 0.000 0.301 20 F C 2.259 178.096 175.800 0.061 0.000 1.076 20 F CA 1.862 59.899 58.000 0.061 0.000 1.383 20 F CB 0.081 39.126 39.000 0.075 0.000 1.055 20 F HN 0.204 nan 8.300 nan 0.000 0.526 21 K N 0.292 120.821 120.400 0.215 0.000 2.186 21 K HA -0.032 4.288 4.320 0.000 0.000 0.202 21 K C 2.043 178.690 176.600 0.079 0.000 1.052 21 K CA 0.546 56.914 56.287 0.135 0.000 0.965 21 K CB 0.095 32.656 32.500 0.102 0.000 0.746 21 K HN 0.148 nan 8.250 nan 0.000 0.457 22 R N -0.163 120.372 120.500 0.058 0.000 2.189 22 R HA 0.014 4.354 4.340 0.000 0.000 0.218 22 R C 2.093 178.402 176.300 0.016 0.000 1.074 22 R CA 0.851 56.969 56.100 0.030 0.000 0.991 22 R CB -0.012 30.299 30.300 0.018 0.000 0.883 22 R HN 0.144 nan 8.270 nan 0.000 0.457 23 A N 1.654 124.479 122.820 0.008 0.000 1.878 23 A HA -0.101 4.220 4.320 0.000 0.000 0.213 23 A C 2.054 179.654 177.584 0.027 0.000 1.192 23 A CA 0.833 52.862 52.037 -0.014 0.000 0.619 23 A CB -0.220 18.728 19.000 -0.086 0.000 0.837 23 A HN 0.151 nan 8.150 nan 0.000 0.446 24 K N -0.257 120.186 120.400 0.072 0.000 2.103 24 K HA -0.229 4.091 4.320 0.000 0.000 0.207 24 K C 1.082 177.730 176.600 0.080 0.000 1.048 24 K CA 1.880 58.225 56.287 0.096 0.000 0.930 24 K CB -0.195 32.388 32.500 0.138 0.000 0.716 24 K HN 0.373 nan 8.250 nan 0.000 0.444 25 D N 0.277 120.713 120.400 0.061 0.000 2.103 25 D HA -0.087 4.553 4.640 0.000 0.000 0.199 25 D C 1.835 178.160 176.300 0.041 0.000 0.978 25 D CA 1.410 55.440 54.000 0.051 0.000 0.829 25 D CB -0.308 40.514 40.800 0.036 0.000 0.981 25 D HN 0.338 nan 8.370 nan 0.000 0.464 26 A N 0.699 123.536 122.820 0.028 0.000 1.902 26 A HA -0.115 4.205 4.320 0.000 0.000 0.217 26 A C 2.372 179.968 177.584 0.019 0.000 1.181 26 A CA 0.890 52.938 52.037 0.018 0.000 0.623 26 A CB -0.833 18.171 19.000 0.007 0.000 0.818 26 A HN 0.187 nan 8.150 nan 0.000 0.443 27 L N -0.693 120.542 121.223 0.019 0.000 2.012 27 L HA -0.246 4.094 4.340 0.000 0.000 0.210 27 L C 2.672 179.558 176.870 0.027 0.000 1.073 27 L CA 1.879 56.726 54.840 0.011 0.000 0.748 27 L CB -0.505 41.555 42.059 0.002 0.000 0.891 27 L HN 0.489 nan 8.230 nan 0.000 0.431 28 E N -0.475 119.763 120.200 0.063 0.000 2.051 28 E HA -0.278 4.072 4.350 0.000 0.000 0.192 28 E C 2.060 178.704 176.600 0.074 0.000 0.991 28 E CA 1.226 57.689 56.400 0.106 0.000 0.799 28 E CB -0.024 29.764 29.700 0.147 0.000 0.748 28 E HN 0.295 nan 8.360 nan 0.000 0.449 29 E N 0.557 120.787 120.200 0.051 0.000 2.209 29 E HA -0.161 4.189 4.350 0.000 0.000 0.196 29 E C 1.960 178.577 176.600 0.029 0.000 0.993 29 E CA 1.072 57.494 56.400 0.036 0.000 0.819 29 E CB -0.161 29.555 29.700 0.026 0.000 0.745 29 E HN 0.073 nan 8.360 nan 0.000 0.477 30 S N -0.908 114.807 115.700 0.024 0.000 2.387 30 S HA -0.040 4.430 4.470 0.000 0.000 0.226 30 S C 1.814 176.424 174.600 0.016 0.000 1.026 30 S CA 0.785 58.993 58.200 0.014 0.000 0.972 30 S CB -0.213 62.990 63.200 0.005 0.000 0.814 30 S HN 0.349 nan 8.310 nan 0.000 0.477 31 L N 0.825 122.063 121.223 0.024 0.000 2.131 31 L HA -0.072 4.268 4.340 0.000 0.000 0.210 31 L C 2.297 179.188 176.870 0.035 0.000 1.092 31 L CA 0.562 55.418 54.840 0.028 0.000 0.759 31 L CB -0.646 41.439 42.059 0.045 0.000 0.903 31 L HN 0.290 nan 8.230 nan 0.000 0.435 32 L N -0.517 120.730 121.223 0.039 0.000 2.043 32 L HA -0.164 4.176 4.340 0.000 0.000 0.212 32 L C 1.246 178.130 176.870 0.023 0.000 1.075 32 L CA 1.092 55.952 54.840 0.034 0.000 0.752 32 L CB -0.528 41.550 42.059 0.031 0.000 0.891 32 L HN 0.158 nan 8.230 nan 0.000 0.432 33 L N 2.122 123.355 121.223 0.018 0.000 2.525 33 L HA -0.077 4.263 4.340 0.000 0.000 0.278 33 L C 0.824 177.701 176.870 0.011 0.000 1.218 33 L CA 0.217 55.064 54.840 0.012 0.000 0.878 33 L CB 0.092 42.156 42.059 0.008 0.000 1.127 33 L HN 0.462 nan 8.230 nan 0.000 0.492 34 K N 3.023 123.428 120.400 0.009 0.000 2.110 34 K HA -0.095 4.225 4.320 0.000 0.000 0.246 34 K C -0.941 175.664 176.600 0.007 0.000 1.338 34 K CA 0.475 56.767 56.287 0.009 0.000 1.363 34 K CB -0.301 32.203 32.500 0.006 0.000 0.786 34 K HN 0.403 nan 8.250 nan 0.000 0.466 35 D N 2.117 122.524 120.400 0.011 0.000 2.477 35 D HA 0.432 5.072 4.640 0.000 0.000 0.234 35 D C -0.358 175.949 176.300 0.012 0.000 1.048 35 D CA -0.613 53.392 54.000 0.008 0.000 0.959 35 D CB 1.467 42.271 40.800 0.007 0.000 1.408 35 D HN 0.529 nan 8.370 nan 0.000 0.496 36 C N 0.229 119.533 119.300 0.007 0.000 2.651 36 C HA 0.655 5.115 4.460 0.000 0.000 0.416 36 C C 0.270 175.268 174.990 0.014 0.000 1.818 36 C CA -0.500 58.523 59.018 0.010 0.000 1.790 36 C CB 1.227 28.968 27.740 0.002 0.000 2.048 36 C HN 0.444 nan 8.230 nan 0.000 0.470 37 K N -0.679 119.730 120.400 0.015 0.000 2.082 37 K HA 0.587 4.907 4.320 0.000 0.000 0.242 37 K C -0.936 175.668 176.600 0.007 0.000 1.070 37 K CA -0.187 56.114 56.287 0.023 0.000 0.892 37 K CB 0.541 33.066 32.500 0.042 0.000 1.417 37 K HN 0.770 nan 8.250 nan 0.000 0.541 38 c N 1.046 119.653 118.600 0.012 0.000 2.349 38 c HA 0.513 5.083 4.570 0.000 0.000 0.361 38 c C 1.662 175.747 174.090 -0.007 0.000 1.189 38 c CA -0.799 55.525 56.329 -0.008 0.000 2.155 38 c CB 0.964 43.467 42.510 -0.011 0.000 2.336 38 c HN 0.626 nan 8.230 nan 0.000 0.540 39 R N 0.519 121.005 120.500 -0.024 0.000 2.146 39 R HA 0.173 4.513 4.340 0.000 0.000 0.206 39 R C 0.263 176.550 176.300 -0.022 0.000 1.049 39 R CA 0.563 56.651 56.100 -0.020 0.000 1.029 39 R CB -0.496 29.787 30.300 -0.028 0.000 0.949 39 R HN 0.700 nan 8.270 nan 0.000 0.471 40 S N 1.101 116.775 115.700 -0.044 0.000 2.482 40 S HA 0.431 4.901 4.470 0.000 0.000 0.303 40 S C -0.197 174.367 174.600 -0.060 0.000 1.091 40 S CA -0.751 57.418 58.200 -0.050 0.000 1.057 40 S CB 2.622 65.772 63.200 -0.083 0.000 1.031 40 S HN 0.021 nan 8.310 nan 0.000 0.485 41 R N 2.201 122.684 120.500 -0.029 0.000 2.343 41 R HA 0.179 4.520 4.340 0.000 0.000 0.326 41 R C 0.792 177.026 176.300 -0.110 0.000 1.055 41 R CA -0.116 55.975 56.100 -0.015 0.000 0.961 41 R CB 0.025 30.358 30.300 0.054 0.000 0.978 41 R HN 0.665 nan 8.270 nan 0.000 0.443 42 L N 2.874 123.954 121.223 -0.239 0.000 2.027 42 L HA -0.103 4.237 4.340 0.000 0.000 0.206 42 L C 0.461 176.924 176.870 -0.678 0.000 1.074 42 L CA 1.520 55.987 54.840 -0.621 0.000 0.745 42 L CB -0.042 41.435 42.059 -0.969 0.000 0.898 42 L HN 0.510 nan 8.230 nan 0.000 0.433 43 F N -0.154 119.838 119.950 0.070 0.000 2.371 43 F HA 0.350 4.877 4.527 -0.000 0.000 0.343 43 F C -2.120 173.818 175.800 0.229 0.000 1.150 43 F CA -2.392 55.735 58.000 0.211 0.000 1.220 43 F CB -0.291 38.838 39.000 0.214 0.000 1.475 43 F HN -0.190 nan 8.300 nan 0.000 0.521 44 P HA 0.085 nan 4.420 nan 0.000 0.264 44 P C 0.970 178.456 177.300 0.311 0.000 1.193 44 P CA -0.226 63.037 63.100 0.273 0.000 0.763 44 P CB 0.860 32.703 31.700 0.239 0.000 0.810 45 R N 1.637 122.275 120.500 0.231 0.000 2.152 45 R HA -0.078 4.262 4.340 0.000 0.000 0.232 45 R C 1.797 178.197 176.300 0.166 0.000 1.117 45 R CA 1.752 57.966 56.100 0.190 0.000 0.981 45 R CB -1.453 28.928 30.300 0.136 0.000 0.870 45 R HN 0.632 nan 8.270 nan 0.000 0.451 46 T N -4.046 110.613 114.554 0.175 0.000 3.051 46 T HA -0.116 4.234 4.350 0.000 0.000 0.269 46 T C 0.503 175.306 174.700 0.171 0.000 1.127 46 T CA 0.112 62.297 62.100 0.142 0.000 1.107 46 T CB -0.090 68.859 68.868 0.135 0.000 0.898 46 T HN 0.262 nan 8.240 nan 0.000 0.517 47 W N 1.579 122.891 121.300 0.019 0.000 2.532 47 W HA 0.609 5.269 4.660 -0.000 0.000 0.321 47 W C -1.298 175.164 176.519 -0.095 0.000 1.037 47 W CA -0.914 56.402 57.345 -0.048 0.000 1.220 47 W CB 1.384 30.817 29.460 -0.046 0.000 1.361 47 W HN -0.057 nan 8.180 nan 0.000 0.468 48 D N 2.853 122.831 120.400 -0.703 0.000 2.493 48 D HA 0.249 4.889 4.640 0.000 0.000 0.239 48 D C 0.390 175.993 176.300 -1.162 0.000 1.049 48 D CA -0.540 53.066 54.000 -0.656 0.000 1.008 48 D CB 2.169 42.766 40.800 -0.339 0.000 1.398 48 D HN 0.266 nan 8.370 nan 0.000 0.513 49 L N 1.432 122.213 121.223 -0.737 0.000 2.109 49 L HA 0.121 4.462 4.340 0.000 0.000 0.207 49 L C 2.317 178.918 176.870 -0.449 0.000 1.086 49 L CA 1.211 55.676 54.840 -0.624 0.000 0.760 49 L CB -0.575 41.302 42.059 -0.303 0.000 0.910 49 L HN 0.417 nan 8.230 nan 0.000 0.437 50 R N -0.511 119.781 120.500 -0.348 0.000 2.117 50 R HA -0.242 4.098 4.340 0.000 0.000 0.243 50 R C 2.105 178.249 176.300 -0.259 0.000 1.143 50 R CA 1.470 57.423 56.100 -0.245 0.000 0.968 50 R CB -0.635 29.549 30.300 -0.193 0.000 0.863 50 R HN 0.530 nan 8.270 nan 0.000 0.444 51 Q N 0.655 120.235 119.800 -0.367 0.000 2.197 51 Q HA -0.082 4.258 4.340 0.000 0.000 0.207 51 Q C 0.556 176.408 176.000 -0.247 0.000 0.984 51 Q CA 0.766 56.375 55.803 -0.323 0.000 0.869 51 Q CB -0.197 28.265 28.738 -0.460 0.000 0.906 51 Q HN 0.349 nan 8.270 nan 0.000 0.426 52 L N 1.208 122.263 121.223 -0.281 0.000 2.418 52 L HA 0.101 4.441 4.340 0.000 0.000 0.265 52 L C 0.538 177.350 176.870 -0.095 0.000 1.143 52 L CA -0.367 54.384 54.840 -0.148 0.000 0.809 52 L CB 0.389 42.373 42.059 -0.125 0.000 1.124 52 L HN 0.143 nan 8.230 nan 0.000 0.456 53 Q N 2.204 121.977 119.800 -0.045 0.000 2.325 53 Q HA 0.136 4.477 4.340 0.000 0.000 0.256 53 Q C 1.004 176.989 176.000 -0.026 0.000 1.142 53 Q CA -0.267 55.517 55.803 -0.032 0.000 0.902 53 Q CB 0.542 29.274 28.738 -0.010 0.000 1.350 53 Q HN 0.623 nan 8.270 nan 0.000 0.449 54 V N 2.172 122.063 119.914 -0.039 0.000 2.527 54 V HA -0.558 3.562 4.120 0.000 0.000 0.196 54 V C 2.066 178.151 176.094 -0.015 0.000 0.953 54 V CA 2.670 64.951 62.300 -0.032 0.000 1.142 54 V CB -1.867 29.940 31.823 -0.026 0.000 1.037 54 V HN 1.002 nan 8.190 nan 0.000 0.486 55 R N 1.824 122.322 120.500 -0.003 0.000 2.154 55 R HA -0.210 4.130 4.340 0.000 0.000 0.248 55 R C 1.781 178.096 176.300 0.024 0.000 1.155 55 R CA 2.160 58.266 56.100 0.010 0.000 0.979 55 R CB -1.265 29.044 30.300 0.014 0.000 0.869 55 R HN 0.806 nan 8.270 nan 0.000 0.452 56 E N 1.029 121.246 120.200 0.029 0.000 2.481 56 E HA 0.007 4.357 4.350 0.000 0.000 0.195 56 E C 1.914 178.553 176.600 0.066 0.000 1.047 56 E CA 0.226 56.660 56.400 0.057 0.000 0.867 56 E CB -0.092 29.650 29.700 0.069 0.000 0.858 56 E HN 0.463 nan 8.360 nan 0.000 0.513 57 R N 0.544 121.061 120.500 0.028 0.000 2.066 57 R HA -0.064 4.276 4.340 0.000 0.000 0.232 57 R C -0.485 175.847 176.300 0.054 0.000 1.131 57 R CA 1.121 57.231 56.100 0.017 0.000 0.955 57 R CB -1.195 29.085 30.300 -0.033 0.000 0.851 57 R HN 0.120 nan 8.270 nan 0.000 0.432 58 P HA -0.148 nan 4.420 nan 0.000 0.216 58 P C 1.350 178.704 177.300 0.089 0.000 1.153 58 P CA 1.163 64.296 63.100 0.055 0.000 0.858 58 P CB 0.001 31.726 31.700 0.041 0.000 0.789 59 V N 0.311 120.286 119.914 0.103 0.000 2.282 59 V HA -0.304 3.816 4.120 0.000 0.000 0.249 59 V C 2.509 178.729 176.094 0.211 0.000 1.057 59 V CA 2.405 64.785 62.300 0.133 0.000 1.032 59 V CB -1.858 30.043 31.823 0.131 0.000 0.645 59 V HN 0.124 nan 8.190 nan 0.000 0.447 60 A N -0.601 122.383 122.820 0.273 0.000 1.902 60 A HA -0.162 4.158 4.320 0.000 0.000 0.217 60 A C 2.305 180.193 177.584 0.506 0.000 1.181 60 A CA 1.908 54.244 52.037 0.498 0.000 0.623 60 A CB -0.563 18.653 19.000 0.361 0.000 0.818 60 A HN 0.466 nan 8.150 nan 0.000 0.443 61 L N -0.544 120.843 121.223 0.273 0.000 2.046 61 L HA -0.186 4.154 4.340 0.000 0.000 0.208 61 L C 2.743 179.712 176.870 0.166 0.000 1.077 61 L CA 2.229 57.192 54.840 0.205 0.000 0.747 61 L CB -0.411 41.701 42.059 0.090 0.000 0.896 61 L HN 0.583 nan 8.230 nan 0.000 0.432 62 E N 0.464 120.742 120.200 0.130 0.000 2.038 62 E HA -0.261 4.089 4.350 0.000 0.000 0.195 62 E C 1.984 178.628 176.600 0.074 0.000 1.000 62 E CA 1.653 58.099 56.400 0.076 0.000 0.803 62 E CB -0.018 29.721 29.700 0.064 0.000 0.750 62 E HN 0.534 nan 8.360 nan 0.000 0.448 63 A N 1.287 124.173 122.820 0.110 0.000 1.940 63 A HA -0.217 4.103 4.320 0.000 0.000 0.219 63 A C 2.139 179.731 177.584 0.013 0.000 1.176 63 A CA 1.840 53.895 52.037 0.031 0.000 0.631 63 A CB -0.610 18.389 19.000 -0.000 0.000 0.814 63 A HN 0.473 nan 8.150 nan 0.000 0.446 64 E N -0.630 119.659 120.200 0.148 0.000 2.152 64 E HA -0.081 4.269 4.350 0.000 0.000 0.192 64 E C 1.897 178.555 176.600 0.096 0.000 0.983 64 E CA 0.686 57.215 56.400 0.214 0.000 0.818 64 E CB -0.108 29.882 29.700 0.484 0.000 0.758 64 E HN 0.626 nan 8.360 nan 0.000 0.467 65 L N -0.050 121.203 121.223 0.051 0.000 2.127 65 L HA 0.040 4.380 4.340 0.000 0.000 0.203 65 L C 2.448 179.293 176.870 -0.042 0.000 1.080 65 L CA 0.887 55.717 54.840 -0.016 0.000 0.768 65 L CB -0.231 41.806 42.059 -0.038 0.000 0.924 65 L HN 0.182 nan 8.230 nan 0.000 0.444 66 A N -0.110 122.690 122.820 -0.033 0.000 1.933 66 A HA -0.228 4.092 4.320 0.000 0.000 0.218 66 A C 2.207 179.760 177.584 -0.051 0.000 1.175 66 A CA 1.423 53.429 52.037 -0.053 0.000 0.628 66 A CB -0.656 18.322 19.000 -0.037 0.000 0.814 66 A HN 0.457 nan 8.150 nan 0.000 0.444 67 L N -0.180 121.025 121.223 -0.030 0.000 2.005 67 L HA -0.170 4.170 4.340 0.000 0.000 0.207 67 L C 3.102 179.967 176.870 -0.008 0.000 1.072 67 L CA 2.320 57.147 54.840 -0.022 0.000 0.744 67 L CB -0.600 41.461 42.059 0.003 0.000 0.895 67 L HN 0.661 nan 8.230 nan 0.000 0.433 68 T N -1.735 112.822 114.554 0.004 0.000 2.746 68 T HA -0.238 4.112 4.350 0.000 0.000 0.267 68 T C 1.893 176.570 174.700 -0.038 0.000 1.039 68 T CA 1.366 63.458 62.100 -0.013 0.000 1.142 68 T CB -0.523 68.320 68.868 -0.041 0.000 0.866 68 T HN 0.210 nan 8.240 nan 0.000 0.444 69 L N 1.373 122.555 121.223 -0.069 0.000 2.042 69 L HA 0.094 4.435 4.340 0.000 0.000 0.210 69 L C 2.613 179.431 176.870 -0.086 0.000 1.076 69 L CA 1.983 56.753 54.840 -0.117 0.000 0.749 69 L CB -0.955 40.961 42.059 -0.237 0.000 0.893 69 L HN 0.345 nan 8.230 nan 0.000 0.432 70 K N -1.235 119.125 120.400 -0.067 0.000 2.026 70 K HA -0.128 4.192 4.320 0.000 0.000 0.208 70 K C 1.928 178.507 176.600 -0.035 0.000 1.048 70 K CA 1.790 58.051 56.287 -0.044 0.000 0.929 70 K CB -0.124 32.350 32.500 -0.043 0.000 0.713 70 K HN 0.262 nan 8.250 nan 0.000 0.439 71 V N 1.681 121.574 119.914 -0.035 0.000 2.427 71 V HA -0.217 3.903 4.120 0.000 0.000 0.248 71 V C 2.236 178.312 176.094 -0.031 0.000 1.051 71 V CA 1.428 63.709 62.300 -0.032 0.000 1.048 71 V CB -0.245 31.562 31.823 -0.027 0.000 0.666 71 V HN 0.337 nan 8.190 nan 0.000 0.456 72 L N -0.782 120.422 121.223 -0.031 0.000 2.156 72 L HA -0.058 4.282 4.340 0.000 0.000 0.208 72 L C 2.687 179.541 176.870 -0.026 0.000 1.095 72 L CA 0.919 55.741 54.840 -0.030 0.000 0.770 72 L CB -0.500 41.543 42.059 -0.027 0.000 0.914 72 L HN 0.311 nan 8.230 nan 0.000 0.439 73 E N 0.542 120.729 120.200 -0.022 0.000 2.051 73 E HA -0.217 4.133 4.350 0.000 0.000 0.192 73 E C 2.293 178.885 176.600 -0.013 0.000 0.991 73 E CA 1.488 57.883 56.400 -0.008 0.000 0.799 73 E CB -0.152 29.554 29.700 0.010 0.000 0.748 73 E HN 0.436 nan 8.360 nan 0.000 0.449 74 A N 0.706 123.516 122.820 -0.017 0.000 1.940 74 A HA -0.170 4.150 4.320 0.000 0.000 0.219 74 A C 2.446 180.019 177.584 -0.019 0.000 1.176 74 A CA 2.161 54.187 52.037 -0.018 0.000 0.631 74 A CB -0.866 18.120 19.000 -0.023 0.000 0.814 74 A HN 0.258 nan 8.150 nan 0.000 0.446 75 T N 0.186 114.727 114.554 -0.022 0.000 2.746 75 T HA 0.018 4.369 4.350 0.000 0.000 0.267 75 T C 2.115 176.803 174.700 -0.019 0.000 1.039 75 T CA 1.489 63.576 62.100 -0.022 0.000 1.142 75 T CB -0.347 68.505 68.868 -0.027 0.000 0.866 75 T HN 0.584 nan 8.240 nan 0.000 0.444 76 A N 1.380 124.189 122.820 -0.019 0.000 2.067 76 A HA -0.032 4.288 4.320 0.000 0.000 0.217 76 A C 1.960 179.537 177.584 -0.013 0.000 1.156 76 A CA 1.031 53.058 52.037 -0.017 0.000 0.683 76 A CB -0.275 18.712 19.000 -0.021 0.000 0.808 76 A HN 0.294 nan 8.150 nan 0.000 0.455 77 D N -0.758 119.635 120.400 -0.012 0.000 2.137 77 D HA -0.056 4.584 4.640 0.000 0.000 0.202 77 D C 1.725 178.019 176.300 -0.010 0.000 0.970 77 D CA 1.695 55.689 54.000 -0.010 0.000 0.837 77 D CB -0.473 40.321 40.800 -0.010 0.000 0.981 77 D HN 0.289 nan 8.370 nan 0.000 0.475 78 T N -0.088 114.459 114.554 -0.011 0.000 3.023 78 T HA -0.060 4.290 4.350 0.000 0.000 0.266 78 T C 0.269 174.963 174.700 -0.009 0.000 1.093 78 T CA 0.612 62.706 62.100 -0.010 0.000 1.129 78 T CB 0.266 69.126 68.868 -0.012 0.000 0.899 78 T HN -0.048 nan 8.240 nan 0.000 0.491 79 D N 0.083 120.477 120.400 -0.010 0.000 2.389 79 D HA 0.267 4.907 4.640 0.000 0.000 0.256 79 D C -2.195 174.100 176.300 -0.008 0.000 1.239 79 D CA -2.061 51.934 54.000 -0.009 0.000 0.925 79 D CB 2.020 42.815 40.800 -0.010 0.000 1.145 79 D HN -0.068 nan 8.370 nan 0.000 0.542 80 P HA -0.099 nan 4.420 nan 0.000 0.218 80 P C 1.125 178.422 177.300 -0.005 0.000 1.148 80 P CA 0.977 64.074 63.100 -0.005 0.000 0.822 80 P CB 0.419 32.117 31.700 -0.003 0.000 0.784 81 A N -0.165 122.652 122.820 -0.005 0.000 1.858 81 A HA -0.177 4.143 4.320 0.000 0.000 0.216 81 A C 2.100 179.680 177.584 -0.007 0.000 1.190 81 A CA 1.454 53.488 52.037 -0.005 0.000 0.617 81 A CB -1.640 17.358 19.000 -0.003 0.000 0.827 81 A HN 0.048 nan 8.150 nan 0.000 0.443 82 L N -0.218 121.000 121.223 -0.009 0.000 2.079 82 L HA -0.168 4.173 4.340 0.000 0.000 0.210 82 L C 2.723 179.582 176.870 -0.018 0.000 1.081 82 L CA 2.073 56.905 54.840 -0.014 0.000 0.752 82 L CB -2.082 39.968 42.059 -0.015 0.000 0.896 82 L HN 0.491 nan 8.230 nan 0.000 0.433 83 G N -0.471 108.320 108.800 -0.014 0.000 2.442 83 G HA2 -0.270 3.690 3.960 0.000 0.000 0.219 83 G HA3 -0.270 3.690 3.960 0.000 0.000 0.219 83 G C 1.192 176.086 174.900 -0.010 0.000 1.141 83 G CA 0.686 45.778 45.100 -0.013 0.000 0.763 83 G HN 0.351 nan 8.290 nan 0.000 0.554 84 D N 0.116 120.511 120.400 -0.008 0.000 2.190 84 D HA -0.094 4.546 4.640 0.000 0.000 0.200 84 D C 2.538 178.830 176.300 -0.014 0.000 0.992 84 D CA 0.966 54.962 54.000 -0.007 0.000 0.854 84 D CB -0.087 40.710 40.800 -0.005 0.000 0.936 84 D HN 0.325 nan 8.370 nan 0.000 0.462 85 V N 0.150 120.050 119.914 -0.023 0.000 3.431 85 V HA -0.002 4.118 4.120 0.000 0.000 0.253 85 V C 2.016 178.069 176.094 -0.068 0.000 1.184 85 V CA 0.245 62.522 62.300 -0.038 0.000 1.104 85 V CB 0.428 32.233 31.823 -0.030 0.000 0.799 85 V HN 0.119 nan 8.190 nan 0.000 0.462 86 L N 0.051 121.237 121.223 -0.061 0.000 2.270 86 L HA 0.031 4.371 4.340 0.000 0.000 0.210 86 L C 2.100 178.925 176.870 -0.075 0.000 1.104 86 L CA 1.468 56.255 54.840 -0.088 0.000 0.804 86 L CB -1.146 40.876 42.059 -0.062 0.000 0.937 86 L HN 0.299 nan 8.230 nan 0.000 0.450 87 D N -0.275 120.112 120.400 -0.022 0.000 2.127 87 D HA -0.267 4.374 4.640 0.000 0.000 0.190 87 D C 2.104 178.480 176.300 0.126 0.000 1.000 87 D CA 1.408 55.438 54.000 0.050 0.000 0.839 87 D CB 0.082 40.928 40.800 0.076 0.000 0.955 87 D HN 0.169 nan 8.370 nan 0.000 0.446 88 Q N 0.109 119.942 119.800 0.055 0.000 2.002 88 Q HA -0.091 4.249 4.340 0.000 0.000 0.204 88 Q C -0.964 175.029 176.000 -0.012 0.000 0.988 88 Q CA 2.023 57.855 55.803 0.049 0.000 0.843 88 Q CB -1.188 27.543 28.738 -0.012 0.000 0.908 88 Q HN 0.225 nan 8.270 nan 0.000 0.420 89 P HA -0.144 nan 4.420 nan 0.000 0.216 89 P C 0.944 178.120 177.300 -0.206 0.000 1.150 89 P CA 1.180 63.923 63.100 -0.595 0.000 0.837 89 P CB -0.107 30.928 31.700 -1.108 0.000 0.786 90 L N -1.786 119.376 121.223 -0.102 0.000 2.083 90 L HA -0.204 4.136 4.340 0.000 0.000 0.209 90 L C 2.680 179.603 176.870 0.089 0.000 1.083 90 L CA 1.399 56.231 54.840 -0.013 0.000 0.752 90 L CB -1.014 41.011 42.059 -0.056 0.000 0.899 90 L HN 0.183 nan 8.230 nan 0.000 0.433 91 H N -0.584 118.557 119.070 0.118 0.000 2.326 91 H HA -0.105 4.451 4.556 0.000 0.000 0.301 91 H C 2.328 177.772 175.328 0.193 0.000 1.081 91 H CA 1.914 58.049 56.048 0.145 0.000 1.334 91 H CB -0.174 29.624 29.762 0.061 0.000 1.385 91 H HN 0.293 nan 8.280 nan 0.000 0.504 92 T N 1.790 116.521 114.554 0.295 0.000 2.684 92 T HA -0.147 4.203 4.350 0.000 0.000 0.267 92 T C 2.223 177.095 174.700 0.287 0.000 1.036 92 T CA 0.968 63.256 62.100 0.313 0.000 1.148 92 T CB -0.461 68.641 68.868 0.391 0.000 0.863 92 T HN 0.030 nan 8.240 nan 0.000 0.436 93 L N 0.365 121.748 121.223 0.267 0.000 2.042 93 L HA -0.085 4.255 4.340 0.000 0.000 0.210 93 L C 2.234 179.121 176.870 0.029 0.000 1.076 93 L CA 1.851 56.772 54.840 0.135 0.000 0.749 93 L CB -0.741 41.379 42.059 0.102 0.000 0.893 93 L HN 0.362 nan 8.230 nan 0.000 0.432 94 H N -2.850 116.264 119.070 0.074 0.000 2.387 94 H HA -0.197 4.359 4.556 0.000 0.000 0.299 94 H C 2.181 177.566 175.328 0.096 0.000 1.090 94 H CA 1.795 57.879 56.048 0.059 0.000 1.332 94 H CB 0.045 29.837 29.762 0.049 0.000 1.386 94 H HN 0.475 nan 8.280 nan 0.000 0.516 95 H N 0.679 119.859 119.070 0.184 0.000 2.293 95 H HA -0.120 4.436 4.556 0.000 0.000 0.300 95 H C 2.195 177.569 175.328 0.076 0.000 1.082 95 H CA 1.973 58.120 56.048 0.165 0.000 1.308 95 H CB -0.397 29.494 29.762 0.216 0.000 1.375 95 H HN 0.515 nan 8.280 nan 0.000 0.495 96 I N -1.482 118.958 120.570 -0.218 0.000 2.756 96 I HA -0.106 4.064 4.170 0.000 0.000 0.262 96 I C 2.063 177.977 176.117 -0.339 0.000 1.225 96 I CA 1.174 62.062 61.300 -0.686 0.000 1.472 96 I CB -0.239 37.169 38.000 -0.988 0.000 1.094 96 I HN 0.298 nan 8.210 nan 0.000 0.454 97 L N 0.340 121.464 121.223 -0.165 0.000 2.095 97 L HA -0.122 4.218 4.340 0.000 0.000 0.204 97 L C 2.771 179.619 176.870 -0.038 0.000 1.080 97 L CA 1.481 56.267 54.840 -0.090 0.000 0.759 97 L CB -0.150 41.864 42.059 -0.075 0.000 0.914 97 L HN 0.422 nan 8.230 nan 0.000 0.439 98 S N -0.662 115.032 115.700 -0.010 0.000 2.359 98 S HA -0.241 4.229 4.470 0.000 0.000 0.224 98 S C 1.912 176.517 174.600 0.008 0.000 1.035 98 S CA 1.344 59.557 58.200 0.022 0.000 1.018 98 S CB -0.116 63.118 63.200 0.058 0.000 0.876 98 S HN 0.464 nan 8.310 nan 0.000 0.448 99 Q N 0.282 120.070 119.800 -0.020 0.000 2.124 99 Q HA -0.079 4.261 4.340 0.000 0.000 0.202 99 Q C 2.229 178.261 176.000 0.053 0.000 0.977 99 Q CA 1.061 56.894 55.803 0.050 0.000 0.850 99 Q CB -0.760 28.092 28.738 0.190 0.000 0.901 99 Q HN 0.514 nan 8.270 nan 0.000 0.429 100 L N 1.144 122.376 121.223 0.015 0.000 1.994 100 L HA -0.175 4.165 4.340 0.000 0.000 0.208 100 L C 2.377 179.261 176.870 0.024 0.000 1.071 100 L CA 1.784 56.632 54.840 0.013 0.000 0.745 100 L CB -0.410 41.636 42.059 -0.022 0.000 0.892 100 L HN 0.056 nan 8.230 nan 0.000 0.431 101 R N -0.532 119.980 120.500 0.020 0.000 2.127 101 R HA -0.071 4.269 4.340 0.000 0.000 0.238 101 R C 1.564 177.883 176.300 0.032 0.000 1.134 101 R CA 1.096 57.212 56.100 0.027 0.000 0.975 101 R CB -0.603 29.713 30.300 0.027 0.000 0.865 101 R HN 0.464 nan 8.270 nan 0.000 0.447 102 A N -0.511 122.330 122.820 0.036 0.000 2.503 102 A HA 0.116 4.436 4.320 0.000 0.000 0.263 102 A C 0.839 178.448 177.584 0.042 0.000 1.360 102 A CA -0.030 52.030 52.037 0.040 0.000 0.969 102 A CB -0.196 18.831 19.000 0.044 0.000 1.000 102 A HN 0.402 nan 8.150 nan 0.000 0.530 103 c N -1.421 117.201 118.600 0.038 0.000 4.403 103 c HA 0.311 4.881 4.570 0.000 0.000 0.408 103 c C 0.646 174.754 174.090 0.030 0.000 1.714 103 c CA -0.578 55.773 56.329 0.035 0.000 2.002 103 c CB -0.789 41.745 42.510 0.039 0.000 3.129 103 c HN 0.567 nan 8.230 nan 0.000 0.662 104 I N 1.898 122.487 120.570 0.032 0.000 2.575 104 I HA 0.339 4.509 4.170 0.000 0.000 0.285 104 I C 0.168 176.303 176.117 0.030 0.000 1.085 104 I CA 0.950 62.270 61.300 0.033 0.000 1.403 104 I CB 0.839 38.862 38.000 0.037 0.000 1.409 104 I HN 0.332 nan 8.210 nan 0.000 0.557 105 Q N 4.511 124.329 119.800 0.029 0.000 2.878 105 Q HA 0.502 4.842 4.340 0.000 0.000 0.341 105 Q C -2.375 173.642 176.000 0.027 0.000 0.824 105 Q CA -0.772 55.047 55.803 0.026 0.000 0.811 105 Q CB 0.810 29.562 28.738 0.022 0.000 1.364 105 Q HN 0.404 nan 8.270 nan 0.000 0.514 111 G N 0.025 108.844 108.800 0.032 0.000 2.645 111 G HA2 0.253 4.213 3.960 0.000 0.000 0.179 111 G HA3 0.253 4.213 3.960 0.000 0.000 0.179 111 G C -0.794 174.118 174.900 0.020 0.000 1.515 111 G CA 1.596 46.715 45.100 0.032 0.000 0.852 111 G HN 0.595 nan 8.290 nan 0.000 0.481 112 P HA 0.170 nan 4.420 nan 0.000 0.230 112 P C 2.143 179.464 177.300 0.034 0.000 1.168 112 P CA 1.670 64.784 63.100 0.024 0.000 0.793 112 P CB -0.056 31.651 31.700 0.013 0.000 0.851 113 R N 0.391 120.908 120.500 0.028 0.000 2.096 113 R HA -0.139 4.201 4.340 0.000 0.000 0.240 113 R C 2.210 178.541 176.300 0.052 0.000 1.139 113 R CA 2.614 58.734 56.100 0.033 0.000 0.952 113 R CB -2.552 27.761 30.300 0.021 0.000 0.854 113 R HN 0.251 nan 8.270 nan 0.000 0.436 114 T N 0.423 115.006 114.554 0.048 0.000 2.788 114 T HA -0.170 4.180 4.350 0.000 0.000 0.268 114 T C 2.051 176.815 174.700 0.107 0.000 1.044 114 T CA 1.399 63.538 62.100 0.065 0.000 1.139 114 T CB -0.297 68.596 68.868 0.040 0.000 0.867 114 T HN 0.711 nan 8.240 nan 0.000 0.454 115 R N 1.433 121.990 120.500 0.095 0.000 2.096 115 R HA -0.046 4.294 4.340 0.000 0.000 0.235 115 R C 2.591 178.993 176.300 0.170 0.000 1.127 115 R CA 1.813 57.985 56.100 0.120 0.000 0.968 115 R CB -1.032 29.314 30.300 0.077 0.000 0.861 115 R HN 0.403 nan 8.270 nan 0.000 0.440 116 G N 1.020 109.905 108.800 0.143 0.000 2.418 116 G HA2 -0.275 3.685 3.960 0.000 0.000 0.217 116 G HA3 -0.275 3.685 3.960 0.000 0.000 0.217 116 G C 1.643 176.692 174.900 0.248 0.000 1.158 116 G CA 0.631 45.841 45.100 0.183 0.000 0.771 116 G HN 0.354 nan 8.290 nan 0.000 0.545 117 R N -0.572 120.057 120.500 0.214 0.000 2.081 117 R HA 0.002 4.342 4.340 0.000 0.000 0.235 117 R C 2.468 178.990 176.300 0.370 0.000 1.131 117 R CA 1.275 57.541 56.100 0.276 0.000 0.960 117 R CB -0.311 30.142 30.300 0.254 0.000 0.856 117 R HN 0.383 nan 8.270 nan 0.000 0.436 118 L N -0.128 121.296 121.223 0.334 0.000 2.027 118 L HA -0.155 4.185 4.340 0.000 0.000 0.206 118 L C 2.240 179.311 176.870 0.336 0.000 1.074 118 L CA 2.265 57.322 54.840 0.361 0.000 0.745 118 L CB -0.704 41.524 42.059 0.281 0.000 0.898 118 L HN 0.246 nan 8.230 nan 0.000 0.433 119 H N -1.785 117.408 119.070 0.206 0.000 2.352 119 H HA -0.257 4.299 4.556 0.000 0.000 0.299 119 H C 2.246 177.677 175.328 0.173 0.000 1.097 119 H CA 2.269 58.411 56.048 0.156 0.000 1.311 119 H CB -0.216 29.605 29.762 0.100 0.000 1.377 119 H HN 0.639 nan 8.280 nan 0.000 0.504 120 H N -1.711 117.395 119.070 0.060 0.000 2.423 120 H HA -0.115 4.441 4.556 0.000 0.000 0.297 120 H C 1.816 177.119 175.328 -0.041 0.000 1.075 120 H CA 1.777 57.824 56.048 -0.002 0.000 1.342 120 H CB -0.300 29.518 29.762 0.093 0.000 1.395 120 H HN 0.550 nan 8.280 nan 0.000 0.530 121 W N -0.001 121.229 121.300 -0.117 0.000 2.453 121 W HA -0.042 4.618 4.660 -0.000 0.000 0.289 121 W C 1.550 177.883 176.519 -0.309 0.000 1.215 121 W CA 0.570 57.706 57.345 -0.348 0.000 1.297 121 W CB -0.043 29.030 29.460 -0.644 0.000 1.113 121 W HN 0.142 nan 8.180 nan 0.000 0.551 122 L N -0.318 120.862 121.223 -0.071 0.000 2.072 122 L HA -0.222 4.118 4.340 0.000 0.000 0.205 122 L C 2.591 179.296 176.870 -0.275 0.000 1.079 122 L CA 2.090 56.829 54.840 -0.168 0.000 0.752 122 L CB -1.827 40.251 42.059 0.032 0.000 0.906 122 L HN 0.236 nan 8.230 nan 0.000 0.436 123 H N 0.255 119.075 119.070 -0.416 0.000 2.389 123 H HA -0.131 4.425 4.556 0.000 0.000 0.299 123 H C 2.088 177.165 175.328 -0.418 0.000 1.081 123 H CA 0.907 56.690 56.048 -0.441 0.000 1.345 123 H CB 0.278 29.651 29.762 -0.648 0.000 1.393 123 H HN 0.108 nan 8.280 nan 0.000 0.520 124 R N 0.782 120.935 120.500 -0.579 0.000 2.339 124 R HA -0.005 4.335 4.340 0.000 0.000 0.199 124 R C 1.553 177.489 176.300 -0.606 0.000 1.018 124 R CA 0.158 55.892 56.100 -0.611 0.000 1.036 124 R CB 0.021 30.007 30.300 -0.524 0.000 0.899 124 R HN 0.418 nan 8.270 nan 0.000 0.473 125 L N -0.664 120.191 121.223 -0.613 0.000 2.590 125 L HA 0.092 4.432 4.340 0.000 0.000 0.227 125 L C 1.843 178.473 176.870 -0.401 0.000 1.099 125 L CA 0.215 54.718 54.840 -0.563 0.000 0.872 125 L CB 0.137 41.804 42.059 -0.655 0.000 1.088 125 L HN 0.101 nan 8.230 nan 0.000 0.479 126 Q N 0.272 119.836 119.800 -0.393 0.000 2.212 126 Q HA -0.116 4.224 4.340 0.000 0.000 0.199 126 Q C 1.582 177.402 176.000 -0.299 0.000 0.950 126 Q CA 0.958 56.586 55.803 -0.293 0.000 0.863 126 Q CB 0.154 28.750 28.738 -0.237 0.000 0.944 126 Q HN 0.505 nan 8.270 nan 0.000 0.465 127 E N 1.224 121.177 120.200 -0.412 0.000 2.268 127 E HA -0.145 4.206 4.350 0.000 0.000 0.195 127 E C 1.908 178.355 176.600 -0.255 0.000 0.995 127 E CA 0.624 56.824 56.400 -0.334 0.000 0.836 127 E CB -0.140 29.322 29.700 -0.396 0.000 0.763 127 E HN 0.314 nan 8.360 nan 0.000 0.491 128 A N 2.510 125.161 122.820 -0.281 0.000 1.852 128 A HA -0.190 4.130 4.320 0.000 0.000 0.217 128 A C -0.173 177.311 177.584 -0.167 0.000 1.215 128 A CA 1.702 53.597 52.037 -0.237 0.000 0.641 128 A CB -1.739 17.098 19.000 -0.272 0.000 0.838 128 A HN 0.155 nan 8.150 nan 0.000 0.450 129 P HA -0.147 nan 4.420 nan 0.000 0.221 129 P C 1.036 178.281 177.300 -0.092 0.000 1.145 129 P CA 1.855 64.891 63.100 -0.106 0.000 0.795 129 P CB -0.074 31.570 31.700 -0.093 0.000 0.775 130 K N -0.901 119.438 120.400 -0.103 0.000 2.276 130 K HA 0.116 4.436 4.320 0.000 0.000 0.198 130 K C 1.956 178.506 176.600 -0.083 0.000 1.052 130 K CA 0.434 56.671 56.287 -0.084 0.000 0.984 130 K CB -0.073 32.377 32.500 -0.082 0.000 0.836 130 K HN -0.086 nan 8.250 nan 0.000 0.490 131 K N 0.692 121.030 120.400 -0.103 0.000 2.353 131 K HA 0.123 4.443 4.320 0.000 0.000 0.195 131 K C -0.446 176.101 176.600 -0.088 0.000 1.031 131 K CA 0.099 56.330 56.287 -0.094 0.000 1.079 131 K CB 0.724 33.157 32.500 -0.112 0.000 0.857 131 K HN 0.045 nan 8.250 nan 0.000 0.535 132 E N 1.017 121.161 120.200 -0.094 0.000 2.238 132 E HA 0.106 4.456 4.350 0.000 0.000 0.267 132 E C -0.872 175.688 176.600 -0.066 0.000 0.887 132 E CA -0.401 55.950 56.400 -0.083 0.000 0.769 132 E CB 2.047 31.685 29.700 -0.104 0.000 1.187 132 E HN 0.202 nan 8.360 nan 0.000 0.416 133 S N 1.709 117.378 115.700 -0.052 0.000 2.560 133 S HA 0.104 4.574 4.470 0.000 0.000 0.284 133 S C -1.815 172.758 174.600 -0.045 0.000 1.327 133 S CA -0.845 57.330 58.200 -0.042 0.000 1.055 133 S CB 0.825 64.007 63.200 -0.030 0.000 0.868 133 S HN 0.198 nan 8.310 nan 0.000 0.506 134 P HA -0.073 nan 4.420 nan 0.000 0.216 134 P C 1.773 179.049 177.300 -0.041 0.000 1.154 134 P CA 1.784 64.859 63.100 -0.041 0.000 0.865 134 P CB -0.471 31.209 31.700 -0.034 0.000 0.789 135 G N -0.714 108.066 108.800 -0.034 0.000 2.446 135 G HA2 -0.350 3.610 3.960 0.000 0.000 0.217 135 G HA3 -0.350 3.610 3.960 0.000 0.000 0.217 135 G C 1.878 176.753 174.900 -0.043 0.000 1.168 135 G CA 1.071 46.152 45.100 -0.032 0.000 0.771 135 G HN 0.370 nan 8.290 nan 0.000 0.551 136 c N 0.427 119.004 118.600 -0.038 0.000 2.413 136 c HA 0.021 4.591 4.570 0.000 0.000 0.278 136 c C 2.942 176.997 174.090 -0.057 0.000 1.224 136 c CA 1.186 57.491 56.329 -0.040 0.000 1.732 136 c CB -1.239 41.247 42.510 -0.039 0.000 2.050 136 c HN 0.421 nan 8.230 nan 0.000 0.463 137 L N 0.636 121.823 121.223 -0.060 0.000 2.013 137 L HA -0.214 4.126 4.340 0.000 0.000 0.212 137 L C 2.822 179.661 176.870 -0.052 0.000 1.073 137 L CA 2.480 57.288 54.840 -0.054 0.000 0.753 137 L CB -1.012 41.011 42.059 -0.059 0.000 0.890 137 L HN 0.554 nan 8.230 nan 0.000 0.432 138 E N 0.004 120.161 120.200 -0.071 0.000 2.085 138 E HA -0.255 4.095 4.350 0.000 0.000 0.194 138 E C 2.188 178.679 176.600 -0.182 0.000 0.994 138 E CA 1.252 57.596 56.400 -0.094 0.000 0.801 138 E CB 0.005 29.660 29.700 -0.076 0.000 0.743 138 E HN 0.488 nan 8.360 nan 0.000 0.453 139 A N 0.311 122.996 122.820 -0.226 0.000 1.898 139 A HA -0.129 4.191 4.320 0.000 0.000 0.216 139 A C 2.339 179.537 177.584 -0.644 0.000 1.181 139 A CA 1.634 53.372 52.037 -0.498 0.000 0.620 139 A CB -0.424 18.409 19.000 -0.279 0.000 0.819 139 A HN 0.257 nan 8.150 nan 0.000 0.442 140 S N -0.109 115.468 115.700 -0.205 0.000 2.348 140 S HA -0.167 4.303 4.470 0.000 0.000 0.221 140 S C 2.032 176.681 174.600 0.082 0.000 1.033 140 S CA 1.744 59.976 58.200 0.054 0.000 1.010 140 S CB -0.927 62.390 63.200 0.194 0.000 0.891 140 S HN 0.935 nan 8.310 nan 0.000 0.442 141 V N 0.210 120.151 119.914 0.045 0.000 2.626 141 V HA -0.101 4.019 4.120 0.000 0.000 0.252 141 V C 1.953 177.970 176.094 -0.129 0.000 1.067 141 V CA 1.969 64.233 62.300 -0.060 0.000 1.081 141 V CB -1.603 30.214 31.823 -0.010 0.000 0.686 141 V HN 0.359 nan 8.190 nan 0.000 0.468 142 T N 1.046 115.482 114.554 -0.196 0.000 2.732 142 T HA 0.032 4.382 4.350 0.000 0.000 0.261 142 T C 1.538 176.245 174.700 0.011 0.000 1.040 142 T CA 2.122 64.133 62.100 -0.148 0.000 1.145 142 T CB -0.492 68.218 68.868 -0.264 0.000 0.866 142 T HN 0.615 nan 8.240 nan 0.000 0.427 143 F N 1.484 121.462 119.950 0.046 0.000 2.293 143 F HA -0.022 4.505 4.527 0.000 0.000 0.300 143 F C 2.401 178.224 175.800 0.039 0.000 1.086 143 F CA 0.384 58.416 58.000 0.053 0.000 1.375 143 F CB -0.310 38.732 39.000 0.069 0.000 1.045 143 F HN 0.156 nan 8.300 nan 0.000 0.516 144 N N 0.939 119.696 118.700 0.095 0.000 2.463 144 N HA -0.049 4.691 4.740 0.000 0.000 0.181 144 N C 1.618 177.074 175.510 -0.090 0.000 1.078 144 N CA 0.282 53.279 53.050 -0.089 0.000 0.902 144 N CB -0.062 38.078 38.487 -0.579 0.000 0.970 144 N HN 0.238 nan 8.380 nan 0.000 0.451 145 L N -0.515 120.702 121.223 -0.010 0.000 1.951 145 L HA -0.251 4.089 4.340 0.000 0.000 0.222 145 L C 1.908 178.797 176.870 0.032 0.000 1.078 145 L CA 1.826 56.676 54.840 0.016 0.000 0.778 145 L CB -0.694 41.435 42.059 0.116 0.000 0.893 145 L HN 0.236 nan 8.230 nan 0.000 0.436 146 F N 0.434 120.369 119.950 -0.024 0.000 2.063 146 F HA -0.354 4.173 4.527 0.000 0.000 0.298 146 F C 2.871 178.642 175.800 -0.049 0.000 1.109 146 F CA 2.072 60.051 58.000 -0.035 0.000 1.212 146 F CB -0.195 38.809 39.000 0.006 0.000 0.973 146 F HN -0.031 nan 8.300 nan 0.000 0.480 147 R N 0.379 120.883 120.500 0.006 0.000 2.127 147 R HA -0.188 4.152 4.340 0.000 0.000 0.238 147 R C 2.318 178.532 176.300 -0.144 0.000 1.134 147 R CA 1.601 57.652 56.100 -0.083 0.000 0.975 147 R CB -0.456 29.871 30.300 0.045 0.000 0.865 147 R HN 0.545 nan 8.270 nan 0.000 0.447 148 L N 0.317 121.458 121.223 -0.137 0.000 2.044 148 L HA -0.099 4.241 4.340 0.000 0.000 0.205 148 L C 1.941 178.699 176.870 -0.187 0.000 1.075 148 L CA 1.173 55.931 54.840 -0.137 0.000 0.747 148 L CB -0.036 41.935 42.059 -0.148 0.000 0.903 148 L HN 0.247 nan 8.230 nan 0.000 0.435 149 L N -0.952 120.115 121.223 -0.261 0.000 2.179 149 L HA -0.098 4.242 4.340 0.000 0.000 0.208 149 L C 2.432 179.119 176.870 -0.304 0.000 1.096 149 L CA 1.317 55.970 54.840 -0.311 0.000 0.779 149 L CB -0.911 40.897 42.059 -0.419 0.000 0.922 149 L HN 0.465 nan 8.230 nan 0.000 0.443 150 T N -2.137 112.174 114.554 -0.406 0.000 3.207 150 T HA -0.084 4.266 4.350 0.000 0.000 0.229 150 T C 1.849 176.398 174.700 -0.252 0.000 0.999 150 T CA 0.399 62.262 62.100 -0.396 0.000 1.386 150 T CB -0.342 68.105 68.868 -0.701 0.000 1.130 150 T HN 0.057 nan 8.240 nan 0.000 0.435 151 R N 1.550 121.903 120.500 -0.245 0.000 2.088 151 R HA -0.150 4.190 4.340 0.000 0.000 0.232 151 R C 2.133 178.362 176.300 -0.120 0.000 1.136 151 R CA 2.435 58.445 56.100 -0.150 0.000 0.926 151 R CB -0.877 29.352 30.300 -0.118 0.000 0.837 151 R HN 0.407 nan 8.270 nan 0.000 0.429 152 D N 0.506 120.841 120.400 -0.109 0.000 2.104 152 D HA -0.189 4.451 4.640 0.000 0.000 0.194 152 D C 1.882 178.138 176.300 -0.072 0.000 0.994 152 D CA 1.221 55.176 54.000 -0.075 0.000 0.830 152 D CB -0.419 40.363 40.800 -0.030 0.000 0.959 152 D HN 0.224 nan 8.370 nan 0.000 0.452 153 L N 1.220 122.386 121.223 -0.095 0.000 2.027 153 L HA -0.127 4.213 4.340 0.000 0.000 0.206 153 L C 1.784 178.621 176.870 -0.055 0.000 1.074 153 L CA 1.830 56.619 54.840 -0.085 0.000 0.745 153 L CB -1.024 40.959 42.059 -0.128 0.000 0.898 153 L HN -0.020 nan 8.230 nan 0.000 0.433 154 N N -1.383 117.277 118.700 -0.066 0.000 2.149 154 N HA -0.278 4.462 4.740 0.000 0.000 0.188 154 N C 2.237 177.722 175.510 -0.042 0.000 1.019 154 N CA 1.763 54.786 53.050 -0.044 0.000 0.857 154 N CB -0.611 37.840 38.487 -0.059 0.000 0.997 154 N HN 0.610 nan 8.380 nan 0.000 0.426 155 c N -0.666 117.899 118.600 -0.057 0.000 2.398 155 c HA -0.075 4.495 4.570 0.000 0.000 0.276 155 c C 2.517 176.580 174.090 -0.045 0.000 1.222 155 c CA 1.211 57.504 56.329 -0.059 0.000 1.746 155 c CB -1.242 41.220 42.510 -0.079 0.000 2.039 155 c HN 0.415 nan 8.230 nan 0.000 0.470 156 V N 1.582 121.475 119.914 -0.035 0.000 2.548 156 V HA -0.049 4.071 4.120 0.000 0.000 0.249 156 V C 2.928 179.016 176.094 -0.011 0.000 1.055 156 V CA 1.916 64.204 62.300 -0.020 0.000 1.065 156 V CB -1.343 30.475 31.823 -0.008 0.000 0.681 156 V HN 0.707 nan 8.190 nan 0.000 0.462 157 A N -0.140 122.678 122.820 -0.003 0.000 1.930 157 A HA -0.181 4.139 4.320 0.000 0.000 0.217 157 A C 2.490 180.054 177.584 -0.033 0.000 1.175 157 A CA 2.029 54.066 52.037 -0.001 0.000 0.627 157 A CB -0.655 18.363 19.000 0.030 0.000 0.815 157 A HN 0.488 nan 8.150 nan 0.000 0.443 158 S N -1.567 114.114 115.700 -0.032 0.000 2.383 158 S HA 0.092 4.562 4.470 0.000 0.000 0.229 158 S C 1.912 176.489 174.600 -0.038 0.000 1.030 158 S CA 1.865 60.043 58.200 -0.037 0.000 1.002 158 S CB -0.456 62.722 63.200 -0.036 0.000 0.829 158 S HN 1.607 nan 8.310 nan 0.000 0.467 159 G N 1.506 110.285 108.800 -0.034 0.000 3.329 159 G HA2 -0.376 3.584 3.960 0.000 0.000 0.220 159 G HA3 -0.376 3.584 3.960 0.000 0.000 0.220 159 G C 0.673 175.557 174.900 -0.027 0.000 1.358 159 G CA 1.051 46.133 45.100 -0.030 0.000 0.856 159 G HN 0.654 nan 8.290 nan 0.000 0.551 160 D N -0.044 120.339 120.400 -0.029 0.000 2.415 160 D HA 0.125 4.765 4.640 0.000 0.000 0.269 160 D C 2.068 178.350 176.300 -0.030 0.000 1.099 160 D CA 0.820 54.804 54.000 -0.027 0.000 0.865 160 D CB -0.852 39.935 40.800 -0.022 0.000 1.359 160 D HN 0.896 nan 8.370 nan 0.000 0.506 161 L N 0.142 121.346 121.223 -0.031 0.000 2.737 161 L HA 0.392 4.732 4.340 0.000 0.000 0.236 161 L C 0.192 177.039 176.870 -0.038 0.000 1.219 161 L CA -0.437 54.384 54.840 -0.032 0.000 1.021 161 L CB -1.536 40.506 42.059 -0.028 0.000 1.291 161 L HN 0.125 nan 8.230 nan 0.000 0.470 162 c N 1.311 119.884 118.600 -0.044 0.000 2.379 162 c HA 0.489 5.059 4.570 0.000 0.000 0.476 162 c C 1.145 175.198 174.090 -0.061 0.000 1.068 162 c CA -0.619 55.677 56.329 -0.055 0.000 1.406 162 c CB -0.965 41.508 42.510 -0.061 0.000 1.496 162 c HN 0.460 nan 8.230 nan 0.000 0.551 163 V N 0.000 119.881 119.914 -0.055 0.000 2.409 163 V HA 0.000 4.120 4.120 0.000 0.000 0.244 163 V CA 0.000 62.266 62.300 -0.056 0.000 1.235 163 V CB 0.000 31.796 31.823 -0.045 0.000 1.184 163 V HN 0.000 nan 8.190 nan 0.000 0.556