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 2j02_1_M DATA FIRST_RESID 2 DATA SEQUENCE ARIAGVEIPR NKRVDVALTY IYGIGKARAK EALEKTGINP ATRVKDLTEA DATA SEQUENCE EVVRLREYVE NTWKLEGELR AEVAANIKRL MDIGCYRGLR HRRGLPVRGQ DATA SEQUENCE RTRTNARTRK GPRKTVAGKK KAPRK 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.605 177.584 0.035 0.000 1.274 2 A CA 0.000 52.053 52.037 0.027 0.000 0.836 2 A CB 0.000 19.014 19.000 0.023 0.000 0.831 3 R N 2.833 123.354 120.500 0.034 0.000 2.435 3 R HA 0.121 4.461 4.340 -0.000 0.000 0.325 3 R C 0.622 176.947 176.300 0.041 0.000 1.149 3 R CA -0.213 55.911 56.100 0.039 0.000 0.995 3 R CB -0.034 30.286 30.300 0.033 0.000 1.008 3 R HN 0.641 nan 8.270 nan 0.000 0.470 4 I N 1.029 121.630 120.570 0.051 0.000 2.339 4 I HA -0.023 4.147 4.170 -0.000 0.000 0.245 4 I C 1.272 177.426 176.117 0.062 0.000 1.096 4 I CA 1.052 62.386 61.300 0.056 0.000 1.408 4 I CB -0.815 37.225 38.000 0.067 0.000 1.092 4 I HN 0.448 nan 8.210 nan 0.000 0.423 5 A N -0.497 122.366 122.820 0.071 0.000 2.387 5 A HA 0.657 4.977 4.320 -0.000 0.000 0.303 5 A C 1.128 178.750 177.584 0.063 0.000 1.145 5 A CA 0.027 52.109 52.037 0.075 0.000 0.801 5 A CB 0.524 19.585 19.000 0.102 0.000 1.342 5 A HN 0.388 nan 8.150 nan 0.000 0.440 6 G N -0.526 108.310 108.800 0.059 0.000 3.465 6 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.274 6 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.274 6 G C 0.666 175.588 174.900 0.036 0.000 0.930 6 G CA 1.960 47.087 45.100 0.044 0.000 0.808 6 G HN 1.651 nan 8.290 nan 0.000 1.233 7 V N 1.061 120.996 119.914 0.035 0.000 2.841 7 V HA 0.365 4.485 4.120 -0.000 0.000 0.363 7 V C -0.127 175.991 176.094 0.039 0.000 1.330 7 V CA -0.032 62.285 62.300 0.030 0.000 1.207 7 V CB 0.673 32.506 31.823 0.016 0.000 1.318 7 V HN 0.522 nan 8.190 nan 0.000 0.603 8 E N 1.299 121.532 120.200 0.056 0.000 2.183 8 E HA 0.709 5.059 4.350 -0.000 0.000 0.271 8 E C -1.362 175.284 176.600 0.077 0.000 0.919 8 E CA -0.788 55.656 56.400 0.073 0.000 0.781 8 E CB 2.702 32.460 29.700 0.096 0.000 1.140 8 E HN 0.245 nan 8.360 nan 0.000 0.402 9 I N 3.742 124.362 120.570 0.084 0.000 2.560 9 I HA 0.207 4.377 4.170 -0.000 0.000 0.278 9 I C -2.237 173.940 176.117 0.100 0.000 1.089 9 I CA -1.770 59.576 61.300 0.077 0.000 1.086 9 I CB 1.013 39.047 38.000 0.056 0.000 1.202 9 I HN 0.316 nan 8.210 nan 0.000 0.471 10 P HA 0.488 nan 4.420 nan 0.000 0.274 10 P C -0.524 176.809 177.300 0.056 0.000 1.256 10 P CA -0.445 62.716 63.100 0.102 0.000 0.795 10 P CB 1.382 33.079 31.700 -0.005 0.000 1.038 11 R N -0.633 119.893 120.500 0.044 0.000 2.831 11 R HA 0.241 4.581 4.340 -0.000 0.000 0.266 11 R C 0.160 176.466 176.300 0.009 0.000 1.051 11 R CA -0.960 55.158 56.100 0.030 0.000 0.943 11 R CB 0.626 30.955 30.300 0.048 0.000 1.228 11 R HN 0.380 nan 8.270 nan 0.000 0.467 12 N N 1.709 120.415 118.700 0.010 0.000 2.694 12 N HA -0.233 4.507 4.740 -0.000 0.000 0.264 12 N C -0.767 174.739 175.510 -0.006 0.000 0.971 12 N CA 1.479 54.532 53.050 0.004 0.000 0.859 12 N CB -0.575 37.919 38.487 0.012 0.000 0.952 12 N HN 0.319 nan 8.380 nan 0.000 0.575 13 K N -0.135 120.250 120.400 -0.025 0.000 2.283 13 K HA 0.404 4.724 4.320 -0.000 0.000 0.257 13 K C -0.117 176.453 176.600 -0.051 0.000 1.066 13 K CA -0.927 55.334 56.287 -0.044 0.000 0.891 13 K CB 1.811 34.261 32.500 -0.082 0.000 1.438 13 K HN 0.105 nan 8.250 nan 0.000 0.464 14 R N 0.617 121.083 120.500 -0.057 0.000 2.308 14 R HA 0.127 4.467 4.340 -0.000 0.000 0.305 14 R C 1.231 177.492 176.300 -0.064 0.000 1.053 14 R CA -0.443 55.629 56.100 -0.048 0.000 0.957 14 R CB 0.421 30.700 30.300 -0.035 0.000 1.022 14 R HN 0.526 nan 8.270 nan 0.000 0.461 15 V N 0.001 119.888 119.914 -0.045 0.000 2.311 15 V HA -0.405 3.715 4.120 -0.000 0.000 0.256 15 V C 1.711 177.781 176.094 -0.041 0.000 1.077 15 V CA 2.304 64.581 62.300 -0.038 0.000 1.067 15 V CB -0.847 30.968 31.823 -0.012 0.000 0.659 15 V HN 0.955 nan 8.190 nan 0.000 0.451 16 D N 0.678 121.058 120.400 -0.033 0.000 2.221 16 D HA -0.148 4.492 4.640 -0.000 0.000 0.204 16 D C 1.886 178.156 176.300 -0.049 0.000 0.982 16 D CA 1.927 55.913 54.000 -0.024 0.000 0.857 16 D CB -0.648 40.142 40.800 -0.017 0.000 0.934 16 D HN 0.517 nan 8.370 nan 0.000 0.475 17 V N 0.500 120.358 119.914 -0.094 0.000 2.795 17 V HA 0.147 4.267 4.120 -0.000 0.000 0.243 17 V C 2.621 178.531 176.094 -0.307 0.000 1.069 17 V CA 0.718 62.923 62.300 -0.158 0.000 1.089 17 V CB -0.317 31.411 31.823 -0.158 0.000 0.756 17 V HN 0.339 nan 8.190 nan 0.000 0.471 18 A N 1.224 123.878 122.820 -0.276 0.000 1.862 18 A HA -0.210 4.110 4.320 -0.000 0.000 0.214 18 A C 2.098 179.558 177.584 -0.206 0.000 1.228 18 A CA 2.076 53.923 52.037 -0.317 0.000 0.665 18 A CB -1.043 17.871 19.000 -0.144 0.000 0.845 18 A HN 0.321 nan 8.150 nan 0.000 0.459 19 L N -0.194 120.993 121.223 -0.059 0.000 2.149 19 L HA -0.318 4.022 4.340 -0.000 0.000 0.223 19 L C 2.624 179.525 176.870 0.052 0.000 1.089 19 L CA 2.779 57.636 54.840 0.027 0.000 0.800 19 L CB -2.410 39.683 42.059 0.058 0.000 0.897 19 L HN 0.561 nan 8.230 nan 0.000 0.443 20 T N -1.358 113.204 114.554 0.013 0.000 2.714 20 T HA -0.279 4.071 4.350 -0.000 0.000 0.268 20 T C 1.465 176.315 174.700 0.250 0.000 1.036 20 T CA 1.325 63.477 62.100 0.086 0.000 1.148 20 T CB -0.496 68.412 68.868 0.068 0.000 0.856 20 T HN 0.418 nan 8.240 nan 0.000 0.462 21 Y N 0.653 120.969 120.300 0.026 0.000 2.542 21 Y HA 0.241 4.791 4.550 -0.000 0.000 0.349 21 Y C 0.266 176.196 175.900 0.050 0.000 1.215 21 Y CA -0.715 57.405 58.100 0.034 0.000 1.253 21 Y CB -0.644 37.836 38.460 0.032 0.000 1.120 21 Y HN 0.210 nan 8.280 nan 0.000 0.487 22 I N -1.286 119.403 120.570 0.199 0.000 2.545 22 I HA 0.113 4.283 4.170 -0.000 0.000 0.292 22 I C -0.589 175.604 176.117 0.127 0.000 1.040 22 I CA -1.050 60.344 61.300 0.156 0.000 1.068 22 I CB 1.526 39.607 38.000 0.134 0.000 1.251 22 I HN -0.094 nan 8.210 nan 0.000 0.424 23 Y N 5.265 125.582 120.300 0.027 0.000 2.587 23 Y HA 0.410 4.960 4.550 -0.000 0.000 0.344 23 Y C 1.145 177.030 175.900 -0.024 0.000 1.061 23 Y CA 1.448 59.548 58.100 -0.001 0.000 1.370 23 Y CB 0.298 38.757 38.460 -0.002 0.000 1.163 23 Y HN 0.794 nan 8.280 nan 0.000 0.527 24 G N 4.590 113.172 108.800 -0.363 0.000 2.278 24 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.210 24 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.210 24 G C -0.549 174.165 174.900 -0.311 0.000 1.000 24 G CA -0.124 44.776 45.100 -0.332 0.000 0.635 24 G HN 0.494 nan 8.290 nan 0.000 0.495 25 I N 2.744 123.212 120.570 -0.169 0.000 2.328 25 I HA 0.654 4.824 4.170 -0.000 0.000 0.287 25 I C 1.109 177.176 176.117 -0.083 0.000 1.012 25 I CA 0.033 61.264 61.300 -0.114 0.000 1.195 25 I CB 1.120 39.137 38.000 0.027 0.000 1.350 25 I HN 0.258 nan 8.210 nan 0.000 0.464 26 G N 4.068 112.801 108.800 -0.111 0.000 2.849 26 G HA2 0.272 4.232 3.960 -0.000 0.000 0.174 26 G HA3 0.272 4.232 3.960 -0.000 0.000 0.174 26 G C 0.646 175.530 174.900 -0.027 0.000 1.370 26 G CA -0.190 44.868 45.100 -0.068 0.000 1.040 26 G HN 0.402 nan 8.290 nan 0.000 0.582 27 K N -0.639 119.749 120.400 -0.021 0.000 2.186 27 K HA 0.264 4.584 4.320 -0.000 0.000 0.202 27 K C 2.494 179.096 176.600 0.004 0.000 1.052 27 K CA 1.386 57.671 56.287 -0.003 0.000 0.965 27 K CB -0.535 31.964 32.500 -0.002 0.000 0.746 27 K HN 0.363 nan 8.250 nan 0.000 0.457 28 A N 1.141 123.955 122.820 -0.012 0.000 1.821 28 A HA -0.171 4.149 4.320 -0.000 0.000 0.215 28 A C 1.982 179.588 177.584 0.037 0.000 1.216 28 A CA 1.799 53.837 52.037 0.001 0.000 0.615 28 A CB -0.713 18.270 19.000 -0.028 0.000 0.862 28 A HN 0.318 nan 8.150 nan 0.000 0.450 29 R N -0.272 120.227 120.500 -0.003 0.000 2.276 29 R HA -0.164 4.176 4.340 -0.000 0.000 0.243 29 R C 2.235 178.669 176.300 0.222 0.000 1.161 29 R CA 0.909 57.065 56.100 0.093 0.000 1.007 29 R CB -0.566 29.590 30.300 -0.240 0.000 0.867 29 R HN 0.579 nan 8.270 nan 0.000 0.472 30 A N 1.735 124.624 122.820 0.115 0.000 1.835 30 A HA -0.180 4.140 4.320 -0.000 0.000 0.215 30 A C 1.815 179.469 177.584 0.117 0.000 1.199 30 A CA 1.320 53.424 52.037 0.112 0.000 0.615 30 A CB -0.251 18.781 19.000 0.052 0.000 0.838 30 A HN 0.194 nan 8.150 nan 0.000 0.444 31 K N -0.341 120.109 120.400 0.084 0.000 2.504 31 K HA -0.044 4.276 4.320 -0.000 0.000 0.195 31 K C 1.654 178.308 176.600 0.091 0.000 1.036 31 K CA 0.716 57.042 56.287 0.065 0.000 0.984 31 K CB 0.087 32.611 32.500 0.041 0.000 0.788 31 K HN 0.481 nan 8.250 nan 0.000 0.488 32 E N 0.874 121.172 120.200 0.164 0.000 2.427 32 E HA -0.050 4.300 4.350 -0.000 0.000 0.196 32 E C -0.127 176.625 176.600 0.252 0.000 1.028 32 E CA 0.252 56.790 56.400 0.230 0.000 0.864 32 E CB 0.327 30.245 29.700 0.362 0.000 0.813 32 E HN 0.181 nan 8.360 nan 0.000 0.514 33 A N 1.014 123.975 122.820 0.235 0.000 3.232 33 A HA 0.449 4.769 4.320 -0.000 0.000 0.312 33 A C 0.467 178.034 177.584 -0.029 0.000 1.185 33 A CA -0.335 51.781 52.037 0.131 0.000 1.011 33 A CB -0.143 19.097 19.000 0.400 0.000 1.096 33 A HN 0.240 nan 8.150 nan 0.000 0.543 34 L N -1.324 119.841 121.223 -0.097 0.000 4.127 34 L HA 0.074 4.414 4.340 -0.000 0.000 0.417 34 L C 1.906 178.714 176.870 -0.104 0.000 0.966 34 L CA 0.730 55.521 54.840 -0.080 0.000 1.651 34 L CB 0.044 42.088 42.059 -0.024 0.000 2.127 34 L HN 0.648 nan 8.230 nan 0.000 0.623 35 E N 0.400 120.536 120.200 -0.108 0.000 2.385 35 E HA -0.006 4.344 4.350 -0.000 0.000 0.194 35 E C 1.322 177.823 176.600 -0.166 0.000 1.013 35 E CA 0.461 56.805 56.400 -0.094 0.000 0.866 35 E CB 0.355 30.028 29.700 -0.045 0.000 0.832 35 E HN 0.171 nan 8.360 nan 0.000 0.500 36 K N 0.444 120.651 120.400 -0.322 0.000 2.435 36 K HA 0.097 4.417 4.320 -0.000 0.000 0.199 36 K C 2.065 178.363 176.600 -0.504 0.000 1.153 36 K CA 1.303 57.300 56.287 -0.483 0.000 0.974 36 K CB 0.834 32.812 32.500 -0.869 0.000 0.997 36 K HN 0.301 nan 8.250 nan 0.000 0.547 37 T N -1.981 112.302 114.554 -0.453 0.000 2.904 37 T HA 0.188 4.538 4.350 -0.000 0.000 0.243 37 T C 1.034 175.644 174.700 -0.150 0.000 1.024 37 T CA 0.816 62.752 62.100 -0.274 0.000 1.158 37 T CB -0.163 68.595 68.868 -0.184 0.000 0.867 37 T HN 0.210 nan 8.240 nan 0.000 0.429 38 G N 1.410 110.138 108.800 -0.119 0.000 2.894 38 G HA2 0.087 4.047 3.960 -0.000 0.000 0.263 38 G HA3 0.087 4.047 3.960 -0.000 0.000 0.263 38 G C -0.608 174.262 174.900 -0.050 0.000 1.013 38 G CA -0.332 44.723 45.100 -0.076 0.000 1.226 38 G HN 0.781 nan 8.290 nan 0.000 0.563 39 I N 0.063 120.610 120.570 -0.039 0.000 2.908 39 I HA 0.291 4.461 4.170 -0.000 0.000 0.300 39 I C -0.379 175.727 176.117 -0.020 0.000 1.385 39 I CA -1.282 60.003 61.300 -0.025 0.000 1.004 39 I CB 2.326 40.314 38.000 -0.019 0.000 1.309 39 I HN 0.301 nan 8.210 nan 0.000 0.449 40 N N 5.303 123.993 118.700 -0.015 0.000 2.406 40 N HA 0.319 5.059 4.740 -0.000 0.000 0.251 40 N C -2.043 173.460 175.510 -0.011 0.000 1.069 40 N CA -1.850 51.192 53.050 -0.013 0.000 0.947 40 N CB 1.367 39.848 38.487 -0.011 0.000 1.111 40 N HN 0.187 nan 8.380 nan 0.000 0.497 41 P HA -0.180 nan 4.420 nan 0.000 0.217 41 P C 0.609 177.901 177.300 -0.013 0.000 1.151 41 P CA 1.372 64.466 63.100 -0.011 0.000 0.849 41 P CB 0.095 31.790 31.700 -0.008 0.000 0.787 42 A N -0.844 121.970 122.820 -0.012 0.000 2.272 42 A HA -0.081 4.239 4.320 -0.000 0.000 0.213 42 A C 1.043 178.620 177.584 -0.012 0.000 1.183 42 A CA 1.290 53.320 52.037 -0.012 0.000 0.719 42 A CB -1.666 17.329 19.000 -0.009 0.000 0.771 42 A HN 0.349 nan 8.150 nan 0.000 0.484 43 T N -1.175 113.371 114.554 -0.012 0.000 2.856 43 T HA 0.502 4.852 4.350 -0.000 0.000 0.292 43 T C 0.118 174.809 174.700 -0.014 0.000 0.980 43 T CA -0.911 61.183 62.100 -0.011 0.000 1.091 43 T CB 0.986 69.848 68.868 -0.009 0.000 0.936 43 T HN 0.236 nan 8.240 nan 0.000 0.503 44 R N 2.602 123.095 120.500 -0.012 0.000 2.582 44 R HA 0.234 4.574 4.340 -0.000 0.000 0.271 44 R C 1.334 177.627 176.300 -0.011 0.000 1.078 44 R CA -0.649 55.443 56.100 -0.014 0.000 1.127 44 R CB 0.520 30.814 30.300 -0.009 0.000 1.038 44 R HN 0.630 nan 8.270 nan 0.000 0.500 45 V N 2.654 122.560 119.914 -0.013 0.000 3.305 45 V HA -0.213 3.907 4.120 -0.000 0.000 0.269 45 V C 2.131 178.225 176.094 0.000 0.000 1.157 45 V CA 1.676 63.972 62.300 -0.006 0.000 1.157 45 V CB -0.941 30.877 31.823 -0.008 0.000 0.772 45 V HN 0.713 nan 8.190 nan 0.000 0.498 46 K N 2.479 122.879 120.400 0.000 0.000 2.007 46 K HA -0.083 4.237 4.320 -0.000 0.000 0.206 46 K C 0.201 176.802 176.600 0.003 0.000 1.047 46 K CA 1.351 57.641 56.287 0.003 0.000 0.937 46 K CB -0.300 32.202 32.500 0.004 0.000 0.718 46 K HN 0.595 nan 8.250 nan 0.000 0.438 47 D N 1.649 122.049 120.400 0.001 0.000 2.256 47 D HA 0.515 5.155 4.640 -0.000 0.000 0.240 47 D C -0.399 175.900 176.300 -0.001 0.000 1.062 47 D CA -0.758 53.242 54.000 0.000 0.000 0.832 47 D CB 1.509 42.309 40.800 -0.001 0.000 1.135 47 D HN 0.451 nan 8.370 nan 0.000 0.484 48 L N -2.033 119.190 121.223 -0.000 0.000 3.976 48 L HA 0.347 4.687 4.340 -0.000 0.000 0.253 48 L C -0.919 175.952 176.870 0.000 0.000 1.011 48 L CA -1.187 53.652 54.840 -0.001 0.000 1.069 48 L CB 0.672 42.731 42.059 -0.001 0.000 1.791 48 L HN 0.252 nan 8.230 nan 0.000 0.481 49 T N 2.157 116.710 114.554 -0.001 0.000 2.828 49 T HA -0.031 4.319 4.350 -0.000 0.000 0.282 49 T C 1.254 175.955 174.700 0.001 0.000 1.031 49 T CA 0.625 62.724 62.100 -0.001 0.000 1.136 49 T CB 0.463 69.329 68.868 -0.003 0.000 1.057 49 T HN 0.762 nan 8.240 nan 0.000 0.499 50 E N 2.232 122.433 120.200 0.002 0.000 2.118 50 E HA -0.158 4.192 4.350 -0.000 0.000 0.195 50 E C 2.445 179.047 176.600 0.004 0.000 0.992 50 E CA 1.399 57.801 56.400 0.004 0.000 0.804 50 E CB -0.509 29.193 29.700 0.004 0.000 0.741 50 E HN 0.792 nan 8.360 nan 0.000 0.458 51 A N 1.581 124.402 122.820 0.002 0.000 1.898 51 A HA -0.186 4.134 4.320 -0.000 0.000 0.216 51 A C 2.067 179.652 177.584 0.002 0.000 1.181 51 A CA 1.291 53.329 52.037 0.001 0.000 0.620 51 A CB -0.424 18.575 19.000 -0.002 0.000 0.819 51 A HN 0.202 nan 8.150 nan 0.000 0.442 52 E N -0.202 119.998 120.200 -0.000 0.000 2.070 52 E HA -0.188 4.162 4.350 -0.000 0.000 0.197 52 E C 1.981 178.585 176.600 0.007 0.000 1.004 52 E CA 1.556 57.956 56.400 -0.001 0.000 0.805 52 E CB -0.408 29.290 29.700 -0.003 0.000 0.744 52 E HN 0.410 nan 8.360 nan 0.000 0.451 53 V N 1.044 120.964 119.914 0.010 0.000 2.287 53 V HA -0.273 3.847 4.120 -0.000 0.000 0.248 53 V C 2.385 178.492 176.094 0.022 0.000 1.053 53 V CA 1.659 63.969 62.300 0.017 0.000 1.027 53 V CB -0.527 31.306 31.823 0.016 0.000 0.646 53 V HN 0.130 nan 8.190 nan 0.000 0.447 54 V N 0.021 119.945 119.914 0.016 0.000 2.223 54 V HA -0.289 3.831 4.120 -0.000 0.000 0.244 54 V C 2.480 178.587 176.094 0.022 0.000 1.045 54 V CA 2.431 64.741 62.300 0.017 0.000 1.000 54 V CB -0.910 30.919 31.823 0.011 0.000 0.635 54 V HN 0.455 nan 8.190 nan 0.000 0.445 55 R N -0.391 120.118 120.500 0.015 0.000 2.170 55 R HA -0.181 4.159 4.340 -0.000 0.000 0.242 55 R C 2.207 178.529 176.300 0.038 0.000 1.145 55 R CA 1.379 57.488 56.100 0.015 0.000 0.984 55 R CB -0.205 30.091 30.300 -0.006 0.000 0.869 55 R HN 0.449 nan 8.270 nan 0.000 0.455 56 L N 0.766 122.012 121.223 0.039 0.000 2.013 56 L HA -0.125 4.215 4.340 -0.000 0.000 0.204 56 L C 2.388 179.310 176.870 0.086 0.000 1.081 56 L CA 1.855 56.735 54.840 0.067 0.000 0.751 56 L CB -1.142 40.947 42.059 0.049 0.000 0.901 56 L HN 0.204 nan 8.230 nan 0.000 0.440 57 R N -0.210 120.325 120.500 0.058 0.000 2.119 57 R HA -0.223 4.117 4.340 -0.000 0.000 0.246 57 R C 1.997 178.316 176.300 0.032 0.000 1.146 57 R CA 1.822 57.951 56.100 0.049 0.000 0.962 57 R CB -0.084 30.238 30.300 0.036 0.000 0.863 57 R HN 0.448 nan 8.270 nan 0.000 0.442 58 E N 0.038 120.257 120.200 0.033 0.000 2.013 58 E HA -0.263 4.087 4.350 -0.000 0.000 0.202 58 E C 1.734 178.331 176.600 -0.005 0.000 1.018 58 E CA 1.655 58.064 56.400 0.015 0.000 0.834 58 E CB -0.975 28.741 29.700 0.026 0.000 0.770 58 E HN 0.397 nan 8.360 nan 0.000 0.459 59 Y N 2.024 122.262 120.300 -0.103 0.000 1.977 59 Y HA -0.334 4.216 4.550 -0.000 0.000 0.264 59 Y C 2.424 178.166 175.900 -0.263 0.000 1.167 59 Y CA 1.884 59.875 58.100 -0.181 0.000 1.102 59 Y CB -0.871 37.495 38.460 -0.157 0.000 0.948 59 Y HN -0.151 nan 8.280 nan 0.000 0.489 60 V N 0.644 120.460 119.914 -0.163 0.000 2.227 60 V HA -0.447 3.673 4.120 -0.000 0.000 0.249 60 V C 2.360 178.332 176.094 -0.203 0.000 1.046 60 V CA 2.551 64.759 62.300 -0.154 0.000 1.015 60 V CB -1.142 30.745 31.823 0.107 0.000 0.648 60 V HN 0.575 nan 8.190 nan 0.000 0.460 61 E N -0.074 120.094 120.200 -0.052 0.000 2.070 61 E HA -0.322 4.028 4.350 -0.000 0.000 0.197 61 E C 2.067 178.605 176.600 -0.105 0.000 1.004 61 E CA 1.988 58.377 56.400 -0.018 0.000 0.805 61 E CB -0.230 29.476 29.700 0.010 0.000 0.744 61 E HN 0.615 nan 8.360 nan 0.000 0.451 62 N N -0.439 118.161 118.700 -0.167 0.000 2.025 62 N HA -0.145 4.595 4.740 -0.000 0.000 0.194 62 N C 1.534 176.868 175.510 -0.294 0.000 1.044 62 N CA 2.336 55.278 53.050 -0.180 0.000 0.851 62 N CB -0.524 37.876 38.487 -0.145 0.000 1.036 62 N HN 0.082 nan 8.380 nan 0.000 0.422 63 T N 0.016 114.219 114.554 -0.586 0.000 2.399 63 T HA -0.193 4.157 4.350 -0.000 0.000 0.242 63 T C 0.960 175.392 174.700 -0.446 0.000 1.348 63 T CA 2.477 64.112 62.100 -0.775 0.000 1.200 63 T CB -0.636 67.201 68.868 -1.718 0.000 0.862 63 T HN 0.544 nan 8.240 nan 0.000 0.404 64 W N 1.954 123.152 121.300 -0.169 0.000 1.931 64 W HA 0.621 5.281 4.660 0.000 0.000 0.642 64 W C -0.150 176.333 176.519 -0.061 0.000 1.377 64 W CA -0.759 56.529 57.345 -0.095 0.000 1.021 64 W CB -0.222 29.185 29.460 -0.088 0.000 3.491 64 W HN 0.260 nan 8.180 nan 0.000 0.756 65 K N 0.778 121.435 120.400 0.428 0.000 2.739 65 K HA 0.490 4.810 4.320 -0.000 0.000 0.288 65 K C -1.399 175.270 176.600 0.115 0.000 1.142 65 K CA -0.616 55.805 56.287 0.224 0.000 1.060 65 K CB 0.124 32.702 32.500 0.130 0.000 1.338 65 K HN 0.732 nan 8.250 nan 0.000 0.514 66 L N 1.171 122.418 121.223 0.040 0.000 1.990 66 L HA -0.150 4.190 4.340 -0.000 0.000 0.618 66 L C 0.003 176.986 176.870 0.187 0.000 1.001 66 L CA 0.143 55.073 54.840 0.150 0.000 1.310 66 L CB -0.900 41.274 42.059 0.191 0.000 2.076 66 L HN 0.920 nan 8.230 nan 0.000 1.017 67 E N 2.801 123.151 120.200 0.250 0.000 2.677 67 E HA 0.176 4.526 4.350 -0.000 0.000 0.283 67 E C 1.423 178.062 176.600 0.065 0.000 1.105 67 E CA 2.252 58.774 56.400 0.203 0.000 1.043 67 E CB 0.259 30.023 29.700 0.106 0.000 1.073 67 E HN 0.947 nan 8.360 nan 0.000 0.467 68 G N 2.002 110.763 108.800 -0.065 0.000 2.698 68 G HA2 -0.414 3.546 3.960 -0.000 0.000 0.337 68 G HA3 -0.414 3.546 3.960 -0.000 0.000 0.337 68 G C 0.262 175.164 174.900 0.002 0.000 1.196 68 G CA 1.470 46.537 45.100 -0.055 0.000 0.965 68 G HN 1.200 nan 8.290 nan 0.000 0.550 69 E N -2.816 117.395 120.200 0.018 0.000 5.791 69 E HA 0.025 4.375 4.350 -0.000 0.000 0.540 69 E C 0.693 177.304 176.600 0.019 0.000 1.275 69 E CA 0.253 56.671 56.400 0.030 0.000 2.925 69 E CB -0.869 28.849 29.700 0.030 0.000 0.825 69 E HN 0.960 nan 8.360 nan 0.000 0.274 70 L N 2.459 123.742 121.223 0.099 0.000 1.948 70 L HA -0.076 4.264 4.340 -0.000 0.000 0.212 70 L C 2.567 179.530 176.870 0.155 0.000 1.074 70 L CA 2.220 57.145 54.840 0.141 0.000 0.753 70 L CB -0.380 41.805 42.059 0.211 0.000 0.888 70 L HN 0.776 nan 8.230 nan 0.000 0.432 71 R N -0.145 120.453 120.500 0.163 0.000 2.244 71 R HA -0.244 4.096 4.340 -0.000 0.000 0.252 71 R C 1.894 178.185 176.300 -0.015 0.000 1.177 71 R CA 1.637 57.727 56.100 -0.017 0.000 1.004 71 R CB -0.327 29.660 30.300 -0.523 0.000 0.873 71 R HN 0.629 nan 8.270 nan 0.000 0.469 72 A N -0.068 122.751 122.820 -0.003 0.000 1.935 72 A HA -0.106 4.214 4.320 -0.000 0.000 0.214 72 A C 2.013 179.608 177.584 0.017 0.000 1.178 72 A CA 1.122 53.157 52.037 -0.003 0.000 0.640 72 A CB -0.455 18.542 19.000 -0.005 0.000 0.825 72 A HN 0.564 nan 8.150 nan 0.000 0.447 73 E N 0.437 120.657 120.200 0.034 0.000 2.031 73 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 73 E C 1.900 178.521 176.600 0.034 0.000 0.994 73 E CA 1.911 58.330 56.400 0.032 0.000 0.800 73 E CB -0.299 29.424 29.700 0.037 0.000 0.752 73 E HN 0.282 nan 8.360 nan 0.000 0.447 74 V N 1.985 121.931 119.914 0.052 0.000 2.257 74 V HA -0.411 3.709 4.120 -0.000 0.000 0.257 74 V C 2.543 178.664 176.094 0.044 0.000 1.077 74 V CA 2.367 64.702 62.300 0.058 0.000 1.063 74 V CB -1.572 30.307 31.823 0.093 0.000 0.664 74 V HN 0.515 nan 8.190 nan 0.000 0.450 75 A N 0.339 123.180 122.820 0.034 0.000 1.849 75 A HA -0.214 4.106 4.320 -0.000 0.000 0.216 75 A C 2.539 180.134 177.584 0.018 0.000 1.225 75 A CA 3.504 55.556 52.037 0.026 0.000 0.653 75 A CB -1.499 17.508 19.000 0.012 0.000 0.844 75 A HN 0.935 nan 8.150 nan 0.000 0.453 76 A N 0.037 122.863 122.820 0.011 0.000 1.920 76 A HA -0.421 3.899 4.320 -0.000 0.000 0.229 76 A C 1.921 179.503 177.584 -0.003 0.000 1.516 76 A CA 2.748 54.787 52.037 0.004 0.000 0.714 76 A CB -1.367 17.637 19.000 0.006 0.000 0.845 76 A HN 0.701 nan 8.150 nan 0.000 0.493 77 N N 0.038 118.738 118.700 -0.000 0.000 2.011 77 N HA -0.197 4.543 4.740 -0.000 0.000 0.199 77 N C 1.778 177.266 175.510 -0.037 0.000 1.047 77 N CA 2.033 55.075 53.050 -0.014 0.000 0.863 77 N CB -0.689 37.795 38.487 -0.006 0.000 1.056 77 N HN 0.660 nan 8.380 nan 0.000 0.427 78 I N 1.552 122.107 120.570 -0.025 0.000 2.151 78 I HA -0.296 3.874 4.170 -0.000 0.000 0.243 78 I C 2.232 178.322 176.117 -0.045 0.000 1.080 78 I CA 1.336 62.605 61.300 -0.053 0.000 1.339 78 I CB -0.285 37.755 38.000 0.065 0.000 1.039 78 I HN 0.166 nan 8.210 nan 0.000 0.409 79 K N 0.486 120.878 120.400 -0.014 0.000 2.020 79 K HA -0.258 4.062 4.320 -0.000 0.000 0.212 79 K C 2.276 178.861 176.600 -0.025 0.000 1.050 79 K CA 1.676 57.955 56.287 -0.012 0.000 0.929 79 K CB -0.387 32.111 32.500 -0.005 0.000 0.714 79 K HN 0.237 nan 8.250 nan 0.000 0.443 80 R N 1.358 121.842 120.500 -0.027 0.000 2.117 80 R HA -0.138 4.202 4.340 -0.000 0.000 0.243 80 R C 2.225 178.499 176.300 -0.044 0.000 1.143 80 R CA 1.275 57.358 56.100 -0.029 0.000 0.968 80 R CB -0.318 29.967 30.300 -0.025 0.000 0.863 80 R HN 0.175 nan 8.270 nan 0.000 0.444 81 L N 1.057 122.236 121.223 -0.073 0.000 2.187 81 L HA -0.207 4.133 4.340 -0.000 0.000 0.213 81 L C 2.734 179.557 176.870 -0.077 0.000 1.100 81 L CA 0.891 55.670 54.840 -0.102 0.000 0.765 81 L CB -0.485 41.451 42.059 -0.206 0.000 0.904 81 L HN 0.421 nan 8.230 nan 0.000 0.437 82 M N 0.874 120.440 119.600 -0.057 0.000 2.213 82 M HA -0.156 4.324 4.480 -0.000 0.000 0.263 82 M C 1.375 177.661 176.300 -0.024 0.000 1.062 82 M CA 1.949 57.228 55.300 -0.035 0.000 1.105 82 M CB -1.065 31.523 32.600 -0.021 0.000 1.385 82 M HN 0.394 nan 8.290 nan 0.000 0.417 83 D N 1.923 122.310 120.400 -0.022 0.000 2.464 83 D HA -0.326 4.314 4.640 -0.000 0.000 0.614 83 D C 1.530 177.824 176.300 -0.008 0.000 0.600 83 D CA 2.667 56.659 54.000 -0.014 0.000 1.524 83 D CB -1.194 39.598 40.800 -0.014 0.000 0.341 83 D HN 0.451 nan 8.370 nan 0.000 0.194 84 I N -0.162 120.405 120.570 -0.005 0.000 3.030 84 I HA 0.230 4.400 4.170 -0.000 0.000 0.270 84 I C 1.822 177.940 176.117 0.002 0.000 1.211 84 I CA 1.283 62.583 61.300 -0.000 0.000 1.479 84 I CB -0.548 37.455 38.000 0.003 0.000 1.105 84 I HN 0.802 nan 8.210 nan 0.000 0.447 85 G N 2.017 110.815 108.800 -0.002 0.000 2.338 85 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.115 85 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.115 85 G C 0.383 175.289 174.900 0.011 0.000 1.053 85 G CA -0.256 44.843 45.100 -0.002 0.000 0.733 85 G HN 0.402 nan 8.290 nan 0.000 0.482 86 C N -1.239 118.067 119.300 0.009 0.000 2.692 86 C HA 0.423 4.883 4.460 -0.000 0.000 0.409 86 C C 1.881 176.907 174.990 0.060 0.000 1.284 86 C CA 0.149 59.191 59.018 0.040 0.000 1.909 86 C CB -0.329 27.426 27.740 0.025 0.000 2.713 86 C HN 0.880 nan 8.230 nan 0.000 0.649 87 Y N 2.213 122.508 120.300 -0.009 0.000 1.977 87 Y HA -0.264 4.286 4.550 -0.000 0.000 0.264 87 Y C 2.870 178.771 175.900 0.002 0.000 1.167 87 Y CA 2.850 60.950 58.100 0.000 0.000 1.102 87 Y CB -0.605 37.857 38.460 0.003 0.000 0.948 87 Y HN 0.830 nan 8.280 nan 0.000 0.489 88 R N 0.111 120.596 120.500 -0.025 0.000 2.211 88 R HA -0.145 4.195 4.340 -0.000 0.000 0.240 88 R C 2.360 178.540 176.300 -0.199 0.000 1.144 88 R CA 1.307 57.322 56.100 -0.142 0.000 0.992 88 R CB -0.871 29.430 30.300 0.001 0.000 0.869 88 R HN 0.627 nan 8.270 nan 0.000 0.462 89 G N 1.025 109.740 108.800 -0.143 0.000 2.421 89 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.216 89 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.216 89 G C 0.945 175.767 174.900 -0.131 0.000 1.171 89 G CA 0.559 45.568 45.100 -0.153 0.000 0.775 89 G HN 0.143 nan 8.290 nan 0.000 0.543 90 L N -1.698 119.453 121.223 -0.120 0.000 2.636 90 L HA 0.178 4.518 4.340 -0.000 0.000 0.163 90 L C 2.069 178.881 176.870 -0.098 0.000 1.052 90 L CA -0.344 54.440 54.840 -0.094 0.000 1.170 90 L CB -0.036 41.963 42.059 -0.100 0.000 1.864 90 L HN 0.205 nan 8.230 nan 0.000 0.472 91 R N -1.040 119.393 120.500 -0.111 0.000 1.732 91 R HA -0.329 4.011 4.340 -0.000 0.000 0.091 91 R C 1.708 178.010 176.300 0.004 0.000 0.933 91 R CA 2.313 58.358 56.100 -0.092 0.000 1.938 91 R CB -2.004 28.187 30.300 -0.181 0.000 0.530 91 R HN 0.662 nan 8.270 nan 0.000 0.704 92 H N 0.324 119.330 119.070 -0.107 0.000 2.389 92 H HA 0.109 4.665 4.556 -0.000 0.000 0.299 92 H C 2.199 177.493 175.328 -0.055 0.000 1.081 92 H CA 1.884 57.892 56.048 -0.068 0.000 1.345 92 H CB -0.045 29.683 29.762 -0.058 0.000 1.393 92 H HN 0.143 nan 8.280 nan 0.000 0.520 93 R N 0.076 120.622 120.500 0.078 0.000 2.066 93 R HA -0.008 4.332 4.340 -0.000 0.000 0.232 93 R C 1.723 178.024 176.300 0.003 0.000 1.131 93 R CA 1.069 57.184 56.100 0.025 0.000 0.955 93 R CB -0.022 30.280 30.300 0.003 0.000 0.851 93 R HN -0.010 nan 8.270 nan 0.000 0.432 94 R N -0.517 119.976 120.500 -0.011 0.000 2.334 94 R HA 0.199 4.539 4.340 -0.000 0.000 0.220 94 R C -0.002 176.281 176.300 -0.029 0.000 0.917 94 R CA 0.574 56.663 56.100 -0.019 0.000 1.073 94 R CB -0.031 30.256 30.300 -0.022 0.000 1.056 94 R HN 0.372 nan 8.270 nan 0.000 0.506 95 G N 0.888 109.665 108.800 -0.039 0.000 2.356 95 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.296 95 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.296 95 G C -0.311 174.549 174.900 -0.066 0.000 1.022 95 G CA 0.647 45.709 45.100 -0.063 0.000 0.961 95 G HN 0.274 nan 8.290 nan 0.000 0.510 96 L N 0.175 121.357 121.223 -0.068 0.000 2.319 96 L HA 0.539 4.879 4.340 -0.000 0.000 0.267 96 L C -1.765 175.065 176.870 -0.067 0.000 1.011 96 L CA -2.765 52.041 54.840 -0.055 0.000 0.818 96 L CB 2.339 44.376 42.059 -0.037 0.000 1.316 96 L HN -0.096 nan 8.230 nan 0.000 0.432 97 P HA -0.014 nan 4.420 nan 0.000 0.261 97 P C -0.887 176.405 177.300 -0.013 0.000 1.203 97 P CA 0.159 63.240 63.100 -0.032 0.000 0.767 97 P CB 0.572 32.266 31.700 -0.010 0.000 0.785 98 V N 6.500 126.433 119.914 0.031 0.000 2.325 98 V HA 0.354 4.474 4.120 -0.000 0.000 0.280 98 V C 0.674 176.811 176.094 0.072 0.000 1.016 98 V CA -0.278 62.047 62.300 0.043 0.000 0.818 98 V CB 0.802 32.672 31.823 0.077 0.000 1.019 98 V HN 0.480 nan 8.190 nan 0.000 0.434 99 R N 3.211 123.749 120.500 0.065 0.000 2.684 99 R HA 0.411 4.751 4.340 -0.000 0.000 0.252 99 R C 0.618 176.969 176.300 0.084 0.000 1.628 99 R CA -0.440 55.710 56.100 0.082 0.000 1.622 99 R CB 1.698 32.032 30.300 0.056 0.000 1.418 99 R HN 0.907 nan 8.270 nan 0.000 0.697 100 G N 2.230 111.107 108.800 0.129 0.000 2.528 100 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.231 100 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.231 100 G C -0.272 174.667 174.900 0.065 0.000 0.143 100 G CA 0.532 45.701 45.100 0.114 0.000 1.122 100 G HN 0.501 nan 8.290 nan 0.000 0.525 101 Q N 0.826 120.660 119.800 0.057 0.000 3.093 101 Q HA 0.550 4.890 4.340 -0.000 0.000 0.330 101 Q C 0.205 176.224 176.000 0.032 0.000 0.947 101 Q CA -1.152 54.672 55.803 0.035 0.000 0.801 101 Q CB 1.476 30.229 28.738 0.025 0.000 1.470 101 Q HN 0.497 nan 8.270 nan 0.000 0.498 102 R N 1.600 122.113 120.500 0.021 0.000 2.391 102 R HA 0.145 4.485 4.340 -0.000 0.000 0.310 102 R C 0.662 176.972 176.300 0.016 0.000 1.174 102 R CA 0.209 56.321 56.100 0.019 0.000 1.118 102 R CB 0.318 30.626 30.300 0.013 0.000 1.134 102 R HN 0.779 nan 8.270 nan 0.000 0.524 103 T N -0.951 113.615 114.554 0.020 0.000 2.881 103 T HA -0.218 4.132 4.350 -0.000 0.000 0.270 103 T C 1.843 176.550 174.700 0.011 0.000 1.068 103 T CA 0.767 62.876 62.100 0.015 0.000 1.131 103 T CB -0.020 68.860 68.868 0.019 0.000 0.871 103 T HN 0.475 nan 8.240 nan 0.000 0.479 104 R N 1.723 122.231 120.500 0.013 0.000 2.136 104 R HA -0.190 4.150 4.340 -0.000 0.000 0.242 104 R C 2.373 178.676 176.300 0.006 0.000 1.131 104 R CA 2.663 58.768 56.100 0.010 0.000 0.937 104 R CB -0.852 29.454 30.300 0.010 0.000 0.863 104 R HN 0.701 nan 8.270 nan 0.000 0.435 105 T N -1.672 112.885 114.554 0.006 0.000 3.555 105 T HA 0.161 4.511 4.350 -0.000 0.000 0.201 105 T C 1.140 175.841 174.700 0.002 0.000 0.850 105 T CA 0.038 62.140 62.100 0.003 0.000 1.646 105 T CB -0.665 68.205 68.868 0.003 0.000 1.774 105 T HN 0.189 nan 8.240 nan 0.000 0.447 106 N N 2.077 120.778 118.700 0.002 0.000 2.168 106 N HA 0.369 5.109 4.740 -0.000 0.000 0.241 106 N C 1.319 176.828 175.510 -0.002 0.000 1.239 106 N CA 1.433 54.483 53.050 -0.000 0.000 0.906 106 N CB -0.993 37.494 38.487 -0.000 0.000 0.948 106 N HN 1.027 nan 8.380 nan 0.000 0.399 107 A N -2.200 120.618 122.820 -0.004 0.000 3.021 107 A HA -0.221 4.099 4.320 -0.000 0.000 0.257 107 A C 1.371 178.948 177.584 -0.012 0.000 1.277 107 A CA 1.274 53.306 52.037 -0.008 0.000 1.012 107 A CB -1.950 17.047 19.000 -0.005 0.000 1.147 107 A HN 0.408 nan 8.150 nan 0.000 0.861 108 R N -0.155 120.339 120.500 -0.010 0.000 2.293 108 R HA 0.008 4.348 4.340 -0.000 0.000 0.219 108 R C 2.016 178.307 176.300 -0.016 0.000 1.091 108 R CA 1.863 57.956 56.100 -0.012 0.000 1.004 108 R CB -0.790 29.505 30.300 -0.009 0.000 0.865 108 R HN 0.701 nan 8.270 nan 0.000 0.469 109 T N -0.633 113.910 114.554 -0.018 0.000 2.942 109 T HA 0.023 4.373 4.350 -0.000 0.000 0.265 109 T C 1.545 176.226 174.700 -0.031 0.000 1.062 109 T CA 0.958 63.045 62.100 -0.022 0.000 1.139 109 T CB 0.052 68.907 68.868 -0.021 0.000 0.883 109 T HN 0.221 nan 8.240 nan 0.000 0.468 110 R N 0.109 120.588 120.500 -0.035 0.000 2.254 110 R HA 0.234 4.574 4.340 -0.000 0.000 0.193 110 R C 0.642 176.918 176.300 -0.041 0.000 0.929 110 R CA 0.153 56.223 56.100 -0.049 0.000 1.038 110 R CB 0.436 30.697 30.300 -0.065 0.000 1.009 110 R HN 0.223 nan 8.270 nan 0.000 0.512 111 K N 0.515 120.897 120.400 -0.029 0.000 2.168 111 K HA 0.155 4.475 4.320 -0.000 0.000 0.258 111 K C 0.212 176.800 176.600 -0.022 0.000 1.010 111 K CA -0.227 56.046 56.287 -0.023 0.000 0.929 111 K CB 0.886 33.376 32.500 -0.016 0.000 0.998 111 K HN 0.031 nan 8.250 nan 0.000 0.479 112 G N 3.858 112.647 108.800 -0.019 0.000 2.334 112 G HA2 0.142 4.102 3.960 -0.000 0.000 0.261 112 G HA3 0.142 4.102 3.960 -0.000 0.000 0.261 112 G C -2.161 172.731 174.900 -0.014 0.000 1.257 112 G CA -0.547 44.543 45.100 -0.017 0.000 0.935 112 G HN 0.562 nan 8.290 nan 0.000 0.480 113 P HA -0.198 nan 4.420 nan 0.000 0.228 113 P C -0.482 176.813 177.300 -0.008 0.000 1.027 113 P CA 0.457 63.552 63.100 -0.009 0.000 0.766 113 P CB 0.191 31.886 31.700 -0.009 0.000 0.556 114 R N 2.970 123.466 120.500 -0.007 0.000 2.441 114 R HA 0.054 4.394 4.340 -0.000 0.000 0.300 114 R C 0.912 177.209 176.300 -0.005 0.000 1.284 114 R CA -0.237 55.860 56.100 -0.006 0.000 1.069 114 R CB 0.089 30.386 30.300 -0.005 0.000 1.087 114 R HN 0.352 nan 8.270 nan 0.000 0.519 115 K N 2.357 122.754 120.400 -0.005 0.000 2.360 115 K HA -0.035 4.285 4.320 -0.000 0.000 0.225 115 K C 0.958 177.556 176.600 -0.004 0.000 1.246 115 K CA -0.019 56.265 56.287 -0.005 0.000 1.198 115 K CB -0.239 32.257 32.500 -0.005 0.000 1.348 115 K HN 0.444 nan 8.250 nan 0.000 0.232 116 T N 0.594 115.146 114.554 -0.003 0.000 1.994 116 T HA -0.285 4.065 4.350 -0.000 0.000 0.164 116 T C 0.614 175.313 174.700 -0.002 0.000 1.867 116 T CA 1.434 63.532 62.100 -0.002 0.000 1.072 116 T CB -0.348 68.519 68.868 -0.002 0.000 0.852 116 T HN 0.441 nan 8.240 nan 0.000 0.387 117 V N 0.053 119.966 119.914 -0.002 0.000 3.576 117 V HA 0.230 4.350 4.120 -0.000 0.000 0.511 117 V C -0.194 175.899 176.094 -0.001 0.000 0.682 117 V CA 0.346 62.645 62.300 -0.001 0.000 2.064 117 V CB -1.654 30.168 31.823 -0.001 0.000 2.487 117 V HN 1.682 nan 8.190 nan 0.000 0.511 118 A N 2.862 125.681 122.820 -0.001 0.000 2.332 118 A HA 0.923 5.243 4.320 -0.000 0.000 0.293 118 A C 0.394 177.978 177.584 -0.000 0.000 1.014 118 A CA 0.425 52.462 52.037 -0.000 0.000 0.566 118 A CB 0.119 19.119 19.000 -0.000 0.000 1.483 118 A HN 2.407 nan 8.150 nan 0.000 0.603 119 G N -0.569 108.231 108.800 0.000 0.000 2.465 119 G HA2 0.417 4.377 3.960 -0.000 0.000 0.178 119 G HA3 0.417 4.377 3.960 -0.000 0.000 0.178 119 G C -0.107 174.793 174.900 0.000 0.000 1.591 119 G CA 0.028 45.129 45.100 0.000 0.000 0.689 119 G HN 0.596 nan 8.290 nan 0.000 0.708 120 K N 1.469 121.870 120.400 0.001 0.000 2.319 120 K HA 0.426 4.746 4.320 -0.000 0.000 0.265 120 K C -0.531 176.069 176.600 0.000 0.000 1.000 120 K CA 0.398 56.686 56.287 0.001 0.000 0.943 120 K CB 1.139 33.640 32.500 0.001 0.000 0.950 120 K HN 0.294 nan 8.250 nan 0.000 0.485 121 K N 1.814 122.215 120.400 0.000 0.000 2.426 121 K HA 0.406 4.726 4.320 -0.000 0.000 0.251 121 K C -0.801 175.800 176.600 0.000 0.000 0.941 121 K CA -0.801 55.486 56.287 0.000 0.000 0.808 121 K CB 2.193 34.693 32.500 0.000 0.000 1.265 121 K HN 0.248 nan 8.250 nan 0.000 0.432 122 K N 1.092 121.492 120.400 0.000 0.000 2.345 122 K HA 0.481 4.801 4.320 -0.000 0.000 0.255 122 K C -0.833 175.767 176.600 0.000 0.000 0.934 122 K CA -0.875 55.412 56.287 0.000 0.000 0.801 122 K CB 2.099 34.599 32.500 0.000 0.000 1.137 122 K HN 0.721 nan 8.250 nan 0.000 0.424 123 A N 3.972 126.792 122.820 0.000 0.000 2.546 123 A HA 0.083 4.403 4.320 -0.000 0.000 0.243 123 A C -0.922 176.662 177.584 0.000 0.000 1.063 123 A CA -0.692 51.345 52.037 0.000 0.000 0.757 123 A CB -0.289 18.711 19.000 0.000 0.000 0.991 123 A HN 0.681 nan 8.150 nan 0.000 0.503 124 P HA -0.080 nan 4.420 nan 0.000 0.215 124 P C 0.316 177.616 177.300 0.000 0.000 1.157 124 P CA 0.667 63.767 63.100 0.000 0.000 0.856 124 P CB 0.056 31.756 31.700 0.000 0.000 0.786 125 R N 1.340 121.840 120.500 0.000 0.000 4.045 125 R HA 0.402 4.742 4.340 -0.000 0.000 0.174 125 R C 0.754 177.054 176.300 0.000 0.000 1.805 125 R CA 0.351 56.451 56.100 0.000 0.000 1.368 125 R CB -0.978 29.322 30.300 0.000 0.000 1.362 125 R HN 0.255 nan 8.270 nan 0.000 0.777 126 K N 0.000 120.400 120.400 0.000 0.000 2.780 126 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 126 K CA 0.000 nan 56.287 nan 0.000 0.838 126 K CB 0.000 nan 32.500 nan 0.000 1.064 126 K HN 0.000 nan 8.250 nan 0.000 0.543