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 1hnx_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 0.000 177.600 177.584 0.027 0.000 1.274 2 A CA 0.000 52.050 52.037 0.022 0.000 0.836 2 A CB 0.000 19.015 19.000 0.025 0.000 0.831 3 R N 0.780 121.293 120.500 0.022 0.000 2.643 3 R HA 0.567 4.907 4.340 -0.000 0.000 0.270 3 R C 0.078 176.398 176.300 0.033 0.000 1.061 3 R CA 0.226 56.341 56.100 0.025 0.000 1.107 3 R CB 0.477 30.788 30.300 0.018 0.000 0.999 3 R HN 0.699 nan 8.270 nan 0.000 0.460 4 I N -0.078 120.517 120.570 0.041 0.000 3.481 4 I HA 0.160 4.330 4.170 -0.000 0.000 0.267 4 I C 0.387 176.531 176.117 0.045 0.000 1.044 4 I CA -0.190 61.137 61.300 0.046 0.000 1.902 4 I CB -0.039 37.999 38.000 0.062 0.000 1.680 4 I HN 0.605 nan 8.210 nan 0.000 0.426 5 A N 0.674 123.528 122.820 0.057 0.000 2.259 5 A HA 0.534 4.854 4.320 -0.000 0.000 0.278 5 A C 0.578 178.189 177.584 0.045 0.000 1.107 5 A CA 0.286 52.357 52.037 0.057 0.000 0.828 5 A CB -0.453 18.596 19.000 0.082 0.000 1.111 5 A HN 0.487 nan 8.150 nan 0.000 0.498 6 G N -0.315 108.509 108.800 0.040 0.000 2.417 6 G HA2 0.371 4.331 3.960 -0.000 0.000 0.285 6 G HA3 0.371 4.331 3.960 -0.000 0.000 0.285 6 G C 0.698 175.611 174.900 0.022 0.000 0.715 6 G CA 1.142 46.257 45.100 0.025 0.000 1.206 6 G HN 2.398 nan 8.290 nan 0.000 0.292 7 V N -1.362 118.563 119.914 0.017 0.000 4.448 7 V HA -0.204 3.916 4.120 -0.000 0.000 0.248 7 V C 0.078 176.184 176.094 0.021 0.000 0.492 7 V CA 1.509 63.817 62.300 0.013 0.000 0.835 7 V CB -2.154 29.671 31.823 0.004 0.000 0.834 7 V HN 0.702 nan 8.190 nan 0.000 1.243 8 E N 0.996 121.217 120.200 0.034 0.000 2.249 8 E HA 0.760 5.110 4.350 -0.000 0.000 0.280 8 E C -0.048 176.574 176.600 0.037 0.000 1.016 8 E CA -0.485 55.943 56.400 0.047 0.000 0.830 8 E CB 1.778 31.521 29.700 0.070 0.000 1.081 8 E HN 0.730 nan 8.360 nan 0.000 0.395 9 I N 2.262 122.849 120.570 0.028 0.000 2.878 9 I HA 0.146 4.316 4.170 -0.000 0.000 0.286 9 I C -2.404 173.711 176.117 -0.004 0.000 1.593 9 I CA -1.488 59.820 61.300 0.013 0.000 0.806 9 I CB 0.861 38.860 38.000 -0.003 0.000 1.811 9 I HN 0.114 nan 8.210 nan 0.000 0.593 10 P HA 0.433 nan 4.420 nan 0.000 0.276 10 P C -0.465 176.835 177.300 0.000 0.000 1.235 10 P CA -0.242 62.863 63.100 0.007 0.000 0.772 10 P CB 1.930 33.708 31.700 0.131 0.000 0.871 11 R N 2.181 122.655 120.500 -0.043 0.000 2.869 11 R HA 0.244 4.584 4.340 -0.000 0.000 0.263 11 R C 0.687 176.980 176.300 -0.011 0.000 1.066 11 R CA -0.697 55.393 56.100 -0.016 0.000 0.960 11 R CB 0.887 31.174 30.300 -0.023 0.000 1.221 11 R HN 0.456 nan 8.270 nan 0.000 0.474 12 N N 0.623 119.325 118.700 0.002 0.000 2.620 12 N HA -0.224 4.516 4.740 -0.000 0.000 0.247 12 N C -1.246 174.278 175.510 0.024 0.000 1.183 12 N CA 1.582 54.637 53.050 0.009 0.000 0.768 12 N CB -0.164 38.321 38.487 -0.003 0.000 1.158 12 N HN 0.438 nan 8.380 nan 0.000 0.569 13 K N 0.016 120.442 120.400 0.043 0.000 2.395 13 K HA 0.389 4.709 4.320 -0.000 0.000 0.247 13 K C -0.204 176.438 176.600 0.069 0.000 0.973 13 K CA -0.709 55.618 56.287 0.067 0.000 0.828 13 K CB 1.578 34.148 32.500 0.117 0.000 1.272 13 K HN 0.043 nan 8.250 nan 0.000 0.439 14 R N 0.671 121.209 120.500 0.063 0.000 2.587 14 R HA -0.097 4.243 4.340 -0.000 0.000 0.268 14 R C 1.091 177.432 176.300 0.068 0.000 0.978 14 R CA -0.113 56.020 56.100 0.055 0.000 1.097 14 R CB 0.131 30.458 30.300 0.045 0.000 0.917 14 R HN 0.362 nan 8.270 nan 0.000 0.414 15 V N 2.787 122.738 119.914 0.061 0.000 2.515 15 V HA -0.238 3.882 4.120 -0.000 0.000 0.250 15 V C 1.869 178.007 176.094 0.074 0.000 1.058 15 V CA 2.192 64.535 62.300 0.072 0.000 1.064 15 V CB -0.605 31.257 31.823 0.064 0.000 0.675 15 V HN 0.894 nan 8.190 nan 0.000 0.461 16 D N -0.243 120.192 120.400 0.059 0.000 2.310 16 D HA -0.109 4.531 4.640 -0.000 0.000 0.212 16 D C 1.870 178.190 176.300 0.032 0.000 0.965 16 D CA 0.981 55.011 54.000 0.050 0.000 0.879 16 D CB 0.018 40.841 40.800 0.038 0.000 0.921 16 D HN 0.391 nan 8.370 nan 0.000 0.510 17 V N 0.867 120.805 119.914 0.039 0.000 2.581 17 V HA 0.070 4.190 4.120 -0.000 0.000 0.240 17 V C 2.727 178.847 176.094 0.044 0.000 1.054 17 V CA 0.965 63.274 62.300 0.016 0.000 1.076 17 V CB -0.125 31.724 31.823 0.044 0.000 0.748 17 V HN 0.296 nan 8.190 nan 0.000 0.474 18 A N 0.557 123.462 122.820 0.141 0.000 1.852 18 A HA -0.279 4.041 4.320 -0.000 0.000 0.217 18 A C 2.128 179.841 177.584 0.216 0.000 1.215 18 A CA 2.444 54.635 52.037 0.258 0.000 0.641 18 A CB -1.007 18.095 19.000 0.171 0.000 0.838 18 A HN 0.448 nan 8.150 nan 0.000 0.450 19 L N -0.454 120.848 121.223 0.132 0.000 2.123 19 L HA -0.304 4.036 4.340 -0.000 0.000 0.217 19 L C 2.709 179.617 176.870 0.064 0.000 1.081 19 L CA 2.009 56.916 54.840 0.113 0.000 0.772 19 L CB -1.092 41.035 42.059 0.114 0.000 0.890 19 L HN 0.483 nan 8.230 nan 0.000 0.437 20 T N -1.740 112.801 114.554 -0.021 0.000 2.760 20 T HA -0.266 4.084 4.350 -0.000 0.000 0.269 20 T C 1.374 175.988 174.700 -0.144 0.000 1.047 20 T CA 1.440 63.455 62.100 -0.141 0.000 1.139 20 T CB -0.476 68.230 68.868 -0.270 0.000 0.855 20 T HN 0.353 nan 8.240 nan 0.000 0.471 21 Y N 0.783 121.092 120.300 0.017 0.000 2.688 21 Y HA 0.181 4.731 4.550 -0.000 0.000 0.311 21 Y C 0.865 176.791 175.900 0.044 0.000 1.185 21 Y CA -0.270 57.847 58.100 0.027 0.000 1.336 21 Y CB -0.711 37.766 38.460 0.028 0.000 1.015 21 Y HN 0.255 nan 8.280 nan 0.000 0.522 22 I N -1.837 118.819 120.570 0.144 0.000 2.676 22 I HA 0.005 4.175 4.170 -0.000 0.000 0.309 22 I C 0.944 177.134 176.117 0.121 0.000 0.990 22 I CA -0.915 60.468 61.300 0.138 0.000 1.168 22 I CB 0.862 38.932 38.000 0.116 0.000 1.343 22 I HN -0.066 nan 8.210 nan 0.000 0.482 23 Y N 3.551 123.862 120.300 0.018 0.000 2.049 23 Y HA -0.145 4.405 4.550 -0.000 0.000 0.277 23 Y C 2.115 177.991 175.900 -0.041 0.000 1.143 23 Y CA 2.053 60.149 58.100 -0.006 0.000 1.115 23 Y CB -0.467 37.993 38.460 -0.000 0.000 0.975 23 Y HN 0.606 nan 8.280 nan 0.000 0.487 24 G N -0.248 108.502 108.800 -0.083 0.000 3.262 24 G HA2 0.196 4.156 3.960 -0.000 0.000 0.228 24 G HA3 0.196 4.156 3.960 -0.000 0.000 0.228 24 G C -0.071 174.654 174.900 -0.291 0.000 1.197 24 G CA -0.133 44.827 45.100 -0.233 0.000 0.819 24 G HN 0.255 nan 8.290 nan 0.000 0.531 25 I N 0.526 120.965 120.570 -0.219 0.000 2.433 25 I HA 0.603 4.773 4.170 -0.000 0.000 0.292 25 I C 0.478 176.465 176.117 -0.216 0.000 1.001 25 I CA -0.904 60.247 61.300 -0.248 0.000 1.119 25 I CB 2.231 40.173 38.000 -0.097 0.000 1.289 25 I HN 0.011 nan 8.210 nan 0.000 0.438 26 G N 3.291 111.944 108.800 -0.246 0.000 2.714 26 G HA2 0.311 4.271 3.960 -0.000 0.000 0.292 26 G HA3 0.311 4.271 3.960 -0.000 0.000 0.292 26 G C 0.325 175.139 174.900 -0.144 0.000 1.308 26 G CA -0.464 44.523 45.100 -0.189 0.000 0.964 26 G HN 0.445 nan 8.290 nan 0.000 0.484 27 K N -0.321 120.011 120.400 -0.114 0.000 2.374 27 K HA -0.175 4.145 4.320 -0.000 0.000 0.202 27 K C 2.295 178.861 176.600 -0.057 0.000 1.044 27 K CA 1.497 57.739 56.287 -0.075 0.000 0.933 27 K CB -0.367 32.093 32.500 -0.067 0.000 0.745 27 K HN 0.476 nan 8.250 nan 0.000 0.474 28 A N 0.974 123.742 122.820 -0.087 0.000 1.832 28 A HA -0.080 4.240 4.320 -0.000 0.000 0.214 28 A C 2.070 179.621 177.584 -0.054 0.000 1.242 28 A CA 0.811 52.806 52.037 -0.070 0.000 0.603 28 A CB -0.444 18.495 19.000 -0.102 0.000 0.902 28 A HN 0.237 nan 8.150 nan 0.000 0.455 29 R N 0.013 120.401 120.500 -0.187 0.000 2.170 29 R HA -0.150 4.190 4.340 -0.000 0.000 0.242 29 R C 2.287 178.655 176.300 0.113 0.000 1.145 29 R CA 1.023 56.975 56.100 -0.246 0.000 0.984 29 R CB -0.584 29.039 30.300 -1.129 0.000 0.869 29 R HN 0.543 nan 8.270 nan 0.000 0.455 30 A N 1.871 124.707 122.820 0.028 0.000 1.841 30 A HA -0.224 4.096 4.320 -0.000 0.000 0.216 30 A C 1.979 179.644 177.584 0.134 0.000 1.199 30 A CA 1.554 53.645 52.037 0.090 0.000 0.621 30 A CB -0.374 18.636 19.000 0.018 0.000 0.835 30 A HN 0.204 nan 8.150 nan 0.000 0.445 31 K N -0.747 119.709 120.400 0.093 0.000 2.148 31 K HA -0.145 4.175 4.320 -0.000 0.000 0.204 31 K C 2.156 178.832 176.600 0.127 0.000 1.050 31 K CA 1.324 57.664 56.287 0.090 0.000 0.942 31 K CB -0.089 32.444 32.500 0.054 0.000 0.724 31 K HN 0.719 nan 8.250 nan 0.000 0.446 32 E N 0.863 121.173 120.200 0.184 0.000 2.017 32 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 32 E C 1.966 178.731 176.600 0.276 0.000 0.997 32 E CA 1.116 57.654 56.400 0.230 0.000 0.804 32 E CB -0.105 29.793 29.700 0.330 0.000 0.757 32 E HN 0.272 nan 8.360 nan 0.000 0.448 33 A N 1.191 124.295 122.820 0.473 0.000 1.997 33 A HA -0.202 4.118 4.320 -0.000 0.000 0.221 33 A C 2.199 179.926 177.584 0.239 0.000 1.172 33 A CA 1.372 53.727 52.037 0.530 0.000 0.645 33 A CB -0.617 18.695 19.000 0.519 0.000 0.813 33 A HN 0.352 nan 8.150 nan 0.000 0.454 34 L N -1.746 119.579 121.223 0.169 0.000 2.095 34 L HA -0.108 4.232 4.340 -0.000 0.000 0.204 34 L C 2.603 179.494 176.870 0.035 0.000 1.080 34 L CA 1.495 56.389 54.840 0.089 0.000 0.759 34 L CB -0.613 41.495 42.059 0.082 0.000 0.914 34 L HN 0.450 nan 8.230 nan 0.000 0.439 35 E N 1.232 121.456 120.200 0.040 0.000 2.035 35 E HA -0.268 4.082 4.350 -0.000 0.000 0.204 35 E C 2.089 178.660 176.600 -0.049 0.000 1.025 35 E CA 1.828 58.231 56.400 0.006 0.000 0.835 35 E CB -0.006 29.708 29.700 0.023 0.000 0.764 35 E HN 0.190 nan 8.360 nan 0.000 0.457 36 K N -1.063 119.274 120.400 -0.106 0.000 2.152 36 K HA -0.086 4.234 4.320 -0.000 0.000 0.206 36 K C 1.680 178.136 176.600 -0.239 0.000 1.048 36 K CA 1.593 57.737 56.287 -0.239 0.000 0.933 36 K CB -0.081 32.110 32.500 -0.516 0.000 0.721 36 K HN 0.150 nan 8.250 nan 0.000 0.447 37 T N 0.025 114.475 114.554 -0.172 0.000 3.144 37 T HA 0.102 4.452 4.350 -0.000 0.000 0.249 37 T C 0.631 175.299 174.700 -0.053 0.000 1.089 37 T CA 0.405 62.440 62.100 -0.108 0.000 0.989 37 T CB 0.433 69.278 68.868 -0.039 0.000 0.992 37 T HN 0.451 nan 8.240 nan 0.000 0.540 38 G N 2.524 111.295 108.800 -0.048 0.000 2.395 38 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.292 38 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.292 38 G C -0.116 174.779 174.900 -0.009 0.000 0.953 38 G CA 0.052 45.136 45.100 -0.026 0.000 1.207 38 G HN 0.641 nan 8.290 nan 0.000 0.503 39 I N 0.009 120.581 120.570 0.004 0.000 2.439 39 I HA 0.179 4.349 4.170 -0.000 0.000 0.285 39 I C 0.645 176.774 176.117 0.021 0.000 1.021 39 I CA -0.898 60.411 61.300 0.015 0.000 1.091 39 I CB 1.609 39.625 38.000 0.026 0.000 1.242 39 I HN 0.336 nan 8.210 nan 0.000 0.439 40 N N 7.622 126.332 118.700 0.017 0.000 2.217 40 N HA -0.046 4.694 4.740 -0.000 0.000 0.268 40 N C -1.794 173.732 175.510 0.027 0.000 1.290 40 N CA -0.783 52.278 53.050 0.019 0.000 0.831 40 N CB 1.165 39.662 38.487 0.016 0.000 1.057 40 N HN 0.300 nan 8.380 nan 0.000 0.481 41 P HA -0.094 nan 4.420 nan 0.000 0.215 41 P C 0.810 178.130 177.300 0.034 0.000 1.157 41 P CA 1.229 64.351 63.100 0.036 0.000 0.863 41 P CB 0.032 31.752 31.700 0.034 0.000 0.787 42 A N -0.432 122.404 122.820 0.027 0.000 2.139 42 A HA -0.128 4.192 4.320 -0.000 0.000 0.221 42 A C 1.015 178.615 177.584 0.026 0.000 1.159 42 A CA 1.469 53.521 52.037 0.025 0.000 0.662 42 A CB -2.024 16.988 19.000 0.019 0.000 0.796 42 A HN 0.357 nan 8.150 nan 0.000 0.463 43 T N -0.878 113.692 114.554 0.027 0.000 2.867 43 T HA 0.360 4.710 4.350 -0.000 0.000 0.297 43 T C 0.124 174.843 174.700 0.030 0.000 0.989 43 T CA -0.598 61.517 62.100 0.026 0.000 1.159 43 T CB 0.442 69.325 68.868 0.025 0.000 0.928 43 T HN 0.254 nan 8.240 nan 0.000 0.538 44 R N 2.935 123.451 120.500 0.027 0.000 2.489 44 R HA 0.215 4.555 4.340 -0.000 0.000 0.287 44 R C 1.415 177.733 176.300 0.030 0.000 1.053 44 R CA -0.376 55.742 56.100 0.030 0.000 1.036 44 R CB -0.184 30.130 30.300 0.023 0.000 0.966 44 R HN 0.627 nan 8.270 nan 0.000 0.432 45 V N 4.903 124.839 119.914 0.037 0.000 2.313 45 V HA -0.414 3.706 4.120 -0.000 0.000 0.253 45 V C 1.972 178.081 176.094 0.025 0.000 1.070 45 V CA 2.575 64.897 62.300 0.036 0.000 1.057 45 V CB -0.646 31.201 31.823 0.039 0.000 0.653 45 V HN 0.838 nan 8.190 nan 0.000 0.450 46 K N 0.157 120.569 120.400 0.020 0.000 2.209 46 K HA -0.172 4.148 4.320 -0.000 0.000 0.204 46 K C 1.237 177.846 176.600 0.014 0.000 1.048 46 K CA 1.954 58.250 56.287 0.014 0.000 0.940 46 K CB -0.321 32.185 32.500 0.010 0.000 0.729 46 K HN 0.407 nan 8.250 nan 0.000 0.451 47 D N 0.793 121.203 120.400 0.017 0.000 2.340 47 D HA 0.082 4.722 4.640 -0.000 0.000 0.220 47 D C 0.186 176.496 176.300 0.016 0.000 1.039 47 D CA 0.119 54.128 54.000 0.015 0.000 0.866 47 D CB 0.116 40.925 40.800 0.015 0.000 0.913 47 D HN 0.196 nan 8.370 nan 0.000 0.523 48 L N 1.216 122.451 121.223 0.020 0.000 2.453 48 L HA 0.046 4.386 4.340 -0.000 0.000 0.272 48 L C 0.757 177.638 176.870 0.017 0.000 1.182 48 L CA 0.346 55.199 54.840 0.021 0.000 0.858 48 L CB 0.732 42.807 42.059 0.027 0.000 1.120 48 L HN -0.201 nan 8.230 nan 0.000 0.474 49 T N 2.261 116.825 114.554 0.015 0.000 2.884 49 T HA -0.025 4.325 4.350 -0.000 0.000 0.298 49 T C 1.058 175.766 174.700 0.013 0.000 0.998 49 T CA -0.343 61.764 62.100 0.012 0.000 1.124 49 T CB 1.243 70.117 68.868 0.010 0.000 0.931 49 T HN 0.582 nan 8.240 nan 0.000 0.531 50 E N 2.821 123.028 120.200 0.011 0.000 2.233 50 E HA -0.201 4.149 4.350 -0.000 0.000 0.199 50 E C 1.897 178.503 176.600 0.011 0.000 1.004 50 E CA 1.826 58.233 56.400 0.011 0.000 0.819 50 E CB -0.326 29.379 29.700 0.008 0.000 0.738 50 E HN 0.717 nan 8.360 nan 0.000 0.478 51 A N 0.580 123.406 122.820 0.009 0.000 1.826 51 A HA -0.157 4.163 4.320 -0.000 0.000 0.214 51 A C 2.045 179.635 177.584 0.011 0.000 1.212 51 A CA 1.481 53.522 52.037 0.008 0.000 0.605 51 A CB -0.746 18.256 19.000 0.004 0.000 0.861 51 A HN 0.339 nan 8.150 nan 0.000 0.447 52 E N -0.116 120.092 120.200 0.012 0.000 2.108 52 E HA -0.226 4.124 4.350 -0.000 0.000 0.203 52 E C 1.892 178.508 176.600 0.026 0.000 1.022 52 E CA 1.745 58.155 56.400 0.017 0.000 0.823 52 E CB -0.590 29.121 29.700 0.019 0.000 0.744 52 E HN 0.359 nan 8.360 nan 0.000 0.456 53 V N 1.044 120.973 119.914 0.026 0.000 2.380 53 V HA -0.250 3.870 4.120 -0.000 0.000 0.251 53 V C 2.316 178.428 176.094 0.030 0.000 1.063 53 V CA 1.571 63.889 62.300 0.031 0.000 1.055 53 V CB -0.460 31.378 31.823 0.025 0.000 0.657 53 V HN 0.152 nan 8.190 nan 0.000 0.455 54 V N -0.386 119.542 119.914 0.023 0.000 2.548 54 V HA -0.176 3.944 4.120 -0.000 0.000 0.249 54 V C 2.528 178.637 176.094 0.025 0.000 1.055 54 V CA 1.771 64.084 62.300 0.020 0.000 1.065 54 V CB -0.722 31.109 31.823 0.013 0.000 0.681 54 V HN 0.477 nan 8.190 nan 0.000 0.462 55 R N -0.340 120.175 120.500 0.024 0.000 2.057 55 R HA -0.011 4.329 4.340 -0.000 0.000 0.229 55 R C 2.372 178.709 176.300 0.061 0.000 1.136 55 R CA 1.303 57.419 56.100 0.026 0.000 0.952 55 R CB -0.534 29.769 30.300 0.005 0.000 0.848 55 R HN 0.346 nan 8.270 nan 0.000 0.430 56 L N 1.025 122.288 121.223 0.067 0.000 2.043 56 L HA -0.255 4.085 4.340 -0.000 0.000 0.212 56 L C 2.844 179.769 176.870 0.092 0.000 1.075 56 L CA 1.499 56.402 54.840 0.106 0.000 0.752 56 L CB -0.217 41.895 42.059 0.088 0.000 0.891 56 L HN 0.186 nan 8.230 nan 0.000 0.432 57 R N -0.508 120.029 120.500 0.061 0.000 2.070 57 R HA -0.185 4.155 4.340 -0.000 0.000 0.233 57 R C 2.178 178.495 176.300 0.029 0.000 1.137 57 R CA 1.659 57.784 56.100 0.042 0.000 0.945 57 R CB -0.102 30.218 30.300 0.033 0.000 0.845 57 R HN 0.345 nan 8.270 nan 0.000 0.430 58 E N -0.097 120.125 120.200 0.036 0.000 2.077 58 E HA -0.225 4.125 4.350 -0.000 0.000 0.193 58 E C 1.686 178.307 176.600 0.035 0.000 0.989 58 E CA 1.136 57.553 56.400 0.028 0.000 0.800 58 E CB -0.637 29.081 29.700 0.029 0.000 0.746 58 E HN 0.395 nan 8.360 nan 0.000 0.452 59 Y N 2.115 122.360 120.300 -0.092 0.000 2.079 59 Y HA -0.246 4.304 4.550 -0.000 0.000 0.267 59 Y C 2.418 178.182 175.900 -0.227 0.000 1.104 59 Y CA 1.283 59.282 58.100 -0.168 0.000 1.086 59 Y CB -0.908 37.444 38.460 -0.179 0.000 0.989 59 Y HN -0.202 nan 8.280 nan 0.000 0.477 60 V N 1.377 121.002 119.914 -0.481 0.000 2.252 60 V HA -0.434 3.686 4.120 -0.000 0.000 0.255 60 V C 2.381 178.320 176.094 -0.258 0.000 1.071 60 V CA 2.541 64.548 62.300 -0.488 0.000 1.050 60 V CB -0.891 30.889 31.823 -0.073 0.000 0.654 60 V HN 0.536 nan 8.190 nan 0.000 0.448 61 E N 0.070 120.200 120.200 -0.116 0.000 2.017 61 E HA -0.164 4.186 4.350 -0.000 0.000 0.193 61 E C 0.929 177.481 176.600 -0.080 0.000 0.997 61 E CA 1.191 57.562 56.400 -0.049 0.000 0.804 61 E CB -0.229 29.461 29.700 -0.015 0.000 0.757 61 E HN 0.698 nan 8.360 nan 0.000 0.448 62 N N 0.119 118.755 118.700 -0.106 0.000 2.719 62 N HA 0.058 4.798 4.740 -0.000 0.000 0.243 62 N C -0.140 175.252 175.510 -0.195 0.000 1.104 62 N CA 0.000 52.993 53.050 -0.096 0.000 0.981 62 N CB 1.112 39.571 38.487 -0.046 0.000 1.290 62 N HN -0.006 nan 8.380 nan 0.000 0.513 63 T N 0.156 114.558 114.554 -0.252 0.000 3.696 63 T HA -0.008 4.342 4.350 -0.000 0.000 0.316 63 T C -1.511 172.976 174.700 -0.355 0.000 0.884 63 T CA -0.102 61.731 62.100 -0.444 0.000 1.036 63 T CB -0.194 68.062 68.868 -1.020 0.000 1.071 63 T HN 0.346 nan 8.240 nan 0.000 0.676 64 W N 2.405 123.615 121.300 -0.150 0.000 2.882 64 W HA 0.698 5.358 4.660 0.000 0.000 0.345 64 W C -0.325 176.158 176.519 -0.059 0.000 1.125 64 W CA -1.155 56.130 57.345 -0.100 0.000 1.167 64 W CB 1.502 30.888 29.460 -0.123 0.000 1.431 64 W HN 0.077 nan 8.180 nan 0.000 0.543 65 K N 2.083 122.614 120.400 0.218 0.000 2.276 65 K HA 0.575 4.895 4.320 -0.000 0.000 0.285 65 K C -0.462 176.213 176.600 0.125 0.000 1.062 65 K CA 0.098 56.461 56.287 0.127 0.000 0.918 65 K CB 0.351 32.905 32.500 0.089 0.000 1.055 65 K HN 0.393 nan 8.250 nan 0.000 0.477 66 L N 1.980 123.281 121.223 0.130 0.000 2.170 66 L HA 0.427 4.767 4.340 -0.000 0.000 0.247 66 L C 0.676 177.652 176.870 0.177 0.000 1.078 66 L CA -1.310 53.625 54.840 0.158 0.000 0.936 66 L CB 0.518 42.666 42.059 0.148 0.000 1.528 66 L HN 0.640 nan 8.230 nan 0.000 0.455 67 E N 0.634 120.968 120.200 0.222 0.000 3.692 67 E HA -0.334 4.016 4.350 -0.000 0.000 0.368 67 E C 1.275 177.858 176.600 -0.029 0.000 1.600 67 E CA 1.631 58.085 56.400 0.091 0.000 2.010 67 E CB -1.276 28.453 29.700 0.047 0.000 1.773 67 E HN 0.991 nan 8.360 nan 0.000 0.414 68 G N 0.695 109.458 108.800 -0.062 0.000 2.574 68 G HA2 -0.406 3.554 3.960 -0.000 0.000 0.220 68 G HA3 -0.406 3.554 3.960 -0.000 0.000 0.220 68 G C 1.407 176.289 174.900 -0.031 0.000 1.173 68 G CA 1.750 46.806 45.100 -0.073 0.000 0.772 68 G HN 0.629 nan 8.290 nan 0.000 0.585 69 E N -0.186 120.018 120.200 0.006 0.000 2.171 69 E HA -0.133 4.217 4.350 -0.000 0.000 0.197 69 E C 2.364 178.989 176.600 0.042 0.000 0.997 69 E CA 0.819 57.232 56.400 0.022 0.000 0.810 69 E CB -0.196 29.524 29.700 0.034 0.000 0.738 69 E HN 0.508 nan 8.360 nan 0.000 0.467 70 L N 0.246 121.517 121.223 0.080 0.000 1.993 70 L HA -0.136 4.204 4.340 -0.000 0.000 0.206 70 L C 2.668 179.613 176.870 0.124 0.000 1.074 70 L CA 1.302 56.226 54.840 0.141 0.000 0.746 70 L CB -0.237 42.000 42.059 0.297 0.000 0.896 70 L HN 0.113 nan 8.230 nan 0.000 0.435 71 R N -0.044 120.491 120.500 0.059 0.000 2.133 71 R HA -0.231 4.109 4.340 -0.000 0.000 0.247 71 R C 2.237 178.528 176.300 -0.015 0.000 1.151 71 R CA 1.455 57.537 56.100 -0.030 0.000 0.971 71 R CB -0.722 29.429 30.300 -0.248 0.000 0.866 71 R HN 0.499 nan 8.270 nan 0.000 0.447 72 A N 1.266 124.075 122.820 -0.019 0.000 1.851 72 A HA -0.280 4.040 4.320 -0.000 0.000 0.216 72 A C 2.084 179.666 177.584 -0.002 0.000 1.195 72 A CA 1.720 53.748 52.037 -0.015 0.000 0.622 72 A CB -0.630 18.364 19.000 -0.011 0.000 0.831 72 A HN 0.464 nan 8.150 nan 0.000 0.444 73 E N -0.354 119.855 120.200 0.015 0.000 2.007 73 E HA -0.190 4.160 4.350 -0.000 0.000 0.203 73 E C 1.938 178.543 176.600 0.008 0.000 1.020 73 E CA 2.134 58.544 56.400 0.015 0.000 0.845 73 E CB -0.375 29.342 29.700 0.029 0.000 0.779 73 E HN 0.259 nan 8.360 nan 0.000 0.466 74 V N 1.626 121.555 119.914 0.025 0.000 2.232 74 V HA -0.422 3.698 4.120 -0.000 0.000 0.254 74 V C 2.508 178.590 176.094 -0.021 0.000 1.058 74 V CA 2.658 64.966 62.300 0.014 0.000 1.048 74 V CB -1.461 30.393 31.823 0.052 0.000 0.668 74 V HN 0.614 nan 8.190 nan 0.000 0.462 75 A N 0.075 122.882 122.820 -0.021 0.000 1.915 75 A HA -0.299 4.021 4.320 -0.000 0.000 0.220 75 A C 2.401 179.952 177.584 -0.055 0.000 1.198 75 A CA 3.380 55.388 52.037 -0.048 0.000 0.647 75 A CB -1.152 17.824 19.000 -0.039 0.000 0.825 75 A HN 0.896 nan 8.150 nan 0.000 0.456 76 A N -0.419 122.381 122.820 -0.035 0.000 1.978 76 A HA -0.210 4.110 4.320 -0.000 0.000 0.220 76 A C 1.980 179.542 177.584 -0.036 0.000 1.170 76 A CA 1.746 53.764 52.037 -0.031 0.000 0.636 76 A CB -0.606 18.384 19.000 -0.017 0.000 0.810 76 A HN 0.631 nan 8.150 nan 0.000 0.448 77 N N 0.408 119.084 118.700 -0.038 0.000 2.051 77 N HA -0.124 4.616 4.740 -0.000 0.000 0.192 77 N C 1.764 177.231 175.510 -0.072 0.000 1.049 77 N CA 1.837 54.863 53.050 -0.039 0.000 0.845 77 N CB -0.569 37.900 38.487 -0.029 0.000 1.031 77 N HN 0.571 nan 8.380 nan 0.000 0.425 78 I N 1.485 121.975 120.570 -0.134 0.000 2.185 78 I HA -0.299 3.871 4.170 -0.000 0.000 0.246 78 I C 2.504 178.518 176.117 -0.173 0.000 1.088 78 I CA 1.260 62.399 61.300 -0.268 0.000 1.347 78 I CB -0.373 37.370 38.000 -0.429 0.000 1.041 78 I HN 0.104 nan 8.210 nan 0.000 0.415 79 K N 1.472 121.806 120.400 -0.110 0.000 2.032 79 K HA -0.220 4.100 4.320 -0.000 0.000 0.209 79 K C 2.214 178.789 176.600 -0.041 0.000 1.048 79 K CA 1.512 57.760 56.287 -0.066 0.000 0.927 79 K CB -0.313 32.159 32.500 -0.047 0.000 0.712 79 K HN 0.292 nan 8.250 nan 0.000 0.441 80 R N 1.203 121.683 120.500 -0.034 0.000 2.171 80 R HA -0.174 4.166 4.340 -0.000 0.000 0.226 80 R C 2.484 178.783 176.300 -0.002 0.000 1.113 80 R CA 2.400 58.491 56.100 -0.015 0.000 0.887 80 R CB -0.843 29.451 30.300 -0.011 0.000 0.830 80 R HN 0.360 nan 8.270 nan 0.000 0.432 81 L N -0.863 120.363 121.223 0.004 0.000 2.349 81 L HA -0.106 4.234 4.340 -0.000 0.000 0.220 81 L C 2.289 179.178 176.870 0.031 0.000 1.130 81 L CA 1.418 56.274 54.840 0.027 0.000 0.791 81 L CB -0.612 41.475 42.059 0.047 0.000 0.918 81 L HN 0.399 nan 8.230 nan 0.000 0.444 82 M N -0.115 119.494 119.600 0.014 0.000 2.558 82 M HA -0.046 4.434 4.480 -0.000 0.000 0.255 82 M C 0.951 177.258 176.300 0.011 0.000 1.113 82 M CA 0.969 56.280 55.300 0.017 0.000 1.097 82 M CB 0.016 32.614 32.600 -0.003 0.000 1.426 82 M HN 0.286 nan 8.290 nan 0.000 0.488 83 D N 0.729 121.133 120.400 0.007 0.000 2.324 83 D HA 0.145 4.785 4.640 -0.000 0.000 0.212 83 D C 0.779 177.087 176.300 0.013 0.000 0.984 83 D CA 0.392 54.396 54.000 0.007 0.000 0.885 83 D CB 0.294 41.095 40.800 0.002 0.000 0.996 83 D HN 0.458 nan 8.370 nan 0.000 0.505 84 I N -1.008 119.572 120.570 0.017 0.000 2.474 84 I HA 0.364 4.534 4.170 -0.000 0.000 0.287 84 I C 1.668 177.803 176.117 0.030 0.000 1.048 84 I CA -0.614 60.700 61.300 0.022 0.000 1.383 84 I CB 1.406 39.420 38.000 0.023 0.000 1.412 84 I HN -0.152 nan 8.210 nan 0.000 0.531 85 G N 4.940 113.759 108.800 0.032 0.000 2.773 85 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.224 85 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.224 85 G C 0.932 175.868 174.900 0.060 0.000 1.078 85 G CA 0.706 45.831 45.100 0.042 0.000 0.724 85 G HN 0.946 nan 8.290 nan 0.000 0.620 86 C N 0.563 119.900 119.300 0.061 0.000 1.353 86 C HA -0.198 4.262 4.460 -0.000 0.000 0.468 86 C C 1.874 176.927 174.990 0.105 0.000 1.448 86 C CA 0.125 59.193 59.018 0.083 0.000 1.697 86 C CB -1.324 26.455 27.740 0.065 0.000 3.088 86 C HN 0.536 nan 8.230 nan 0.000 0.567 87 Y N 4.726 125.035 120.300 0.015 0.000 2.097 87 Y HA -0.165 4.385 4.550 -0.000 0.000 0.282 87 Y C 2.528 178.432 175.900 0.006 0.000 1.152 87 Y CA 2.525 60.629 58.100 0.007 0.000 1.136 87 Y CB -0.545 37.915 38.460 -0.001 0.000 0.975 87 Y HN 0.830 nan 8.280 nan 0.000 0.498 88 R N -0.025 120.442 120.500 -0.055 0.000 2.133 88 R HA -0.189 4.151 4.340 -0.000 0.000 0.247 88 R C 2.379 178.623 176.300 -0.093 0.000 1.151 88 R CA 1.597 57.615 56.100 -0.137 0.000 0.971 88 R CB -0.913 29.402 30.300 0.025 0.000 0.866 88 R HN 0.597 nan 8.270 nan 0.000 0.447 89 G N 0.801 109.603 108.800 0.004 0.000 2.414 89 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.215 89 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.215 89 G C 1.476 176.377 174.900 0.001 0.000 1.188 89 G CA 0.687 45.829 45.100 0.070 0.000 0.783 89 G HN 0.234 nan 8.290 nan 0.000 0.537 90 L N 0.158 121.342 121.223 -0.065 0.000 2.021 90 L HA -0.203 4.137 4.340 -0.000 0.000 0.215 90 L C 3.174 179.947 176.870 -0.161 0.000 1.074 90 L CA 1.390 56.178 54.840 -0.087 0.000 0.760 90 L CB -0.501 41.514 42.059 -0.073 0.000 0.889 90 L HN 0.071 nan 8.230 nan 0.000 0.433 91 R N -0.627 119.663 120.500 -0.350 0.000 2.117 91 R HA -0.174 4.166 4.340 -0.000 0.000 0.243 91 R C 2.183 178.323 176.300 -0.266 0.000 1.143 91 R CA 1.383 57.252 56.100 -0.386 0.000 0.968 91 R CB -1.206 28.756 30.300 -0.563 0.000 0.863 91 R HN 0.547 nan 8.270 nan 0.000 0.444 92 H N 0.554 119.548 119.070 -0.127 0.000 2.270 92 H HA 0.009 4.565 4.556 -0.000 0.000 0.299 92 H C 2.271 177.562 175.328 -0.061 0.000 1.077 92 H CA 1.520 57.522 56.048 -0.077 0.000 1.294 92 H CB -0.057 29.670 29.762 -0.059 0.000 1.371 92 H HN 0.140 nan 8.280 nan 0.000 0.491 93 R N 0.363 120.905 120.500 0.070 0.000 2.143 93 R HA -0.162 4.178 4.340 -0.000 0.000 0.239 93 R C 2.395 178.697 176.300 0.002 0.000 1.126 93 R CA 1.385 57.501 56.100 0.026 0.000 0.927 93 R CB -0.151 30.156 30.300 0.010 0.000 0.860 93 R HN 0.129 nan 8.270 nan 0.000 0.433 94 R N -0.469 120.017 120.500 -0.024 0.000 2.211 94 R HA -0.096 4.244 4.340 -0.000 0.000 0.240 94 R C 1.489 177.774 176.300 -0.025 0.000 1.144 94 R CA 1.264 57.347 56.100 -0.028 0.000 0.992 94 R CB -0.712 29.561 30.300 -0.045 0.000 0.869 94 R HN 0.707 nan 8.270 nan 0.000 0.462 95 G N -0.117 108.666 108.800 -0.027 0.000 2.179 95 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.260 95 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.260 95 G C 0.206 175.082 174.900 -0.040 0.000 0.977 95 G CA 0.407 45.496 45.100 -0.018 0.000 0.641 95 G HN 0.263 nan 8.290 nan 0.000 0.533 96 L N 1.735 122.917 121.223 -0.067 0.000 2.439 96 L HA 0.479 4.819 4.340 -0.000 0.000 0.259 96 L C -1.342 175.461 176.870 -0.112 0.000 1.129 96 L CA -2.362 52.435 54.840 -0.071 0.000 0.803 96 L CB 0.465 42.486 42.059 -0.062 0.000 1.161 96 L HN -0.076 nan 8.230 nan 0.000 0.462 97 P HA -0.026 nan 4.420 nan 0.000 0.265 97 P C 0.439 177.643 177.300 -0.160 0.000 1.193 97 P CA -0.013 63.024 63.100 -0.104 0.000 0.765 97 P CB 1.158 32.825 31.700 -0.055 0.000 0.823 98 V N 4.592 124.377 119.914 -0.215 0.000 2.426 98 V HA -0.056 4.064 4.120 -0.000 0.000 0.242 98 V C 1.896 177.919 176.094 -0.119 0.000 1.036 98 V CA 1.338 63.477 62.300 -0.269 0.000 1.044 98 V CB -0.885 30.690 31.823 -0.414 0.000 0.688 98 V HN 0.517 nan 8.190 nan 0.000 0.462 99 R N 1.605 122.063 120.500 -0.070 0.000 4.218 99 R HA 0.210 4.550 4.340 -0.000 0.000 0.208 99 R C 0.957 177.263 176.300 0.009 0.000 2.100 99 R CA 0.568 56.658 56.100 -0.017 0.000 1.727 99 R CB -1.062 29.230 30.300 -0.014 0.000 1.186 99 R HN 0.516 nan 8.270 nan 0.000 0.645 100 G N 1.903 110.724 108.800 0.035 0.000 2.292 100 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.221 100 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.221 100 G C -0.469 174.448 174.900 0.029 0.000 0.657 100 G CA 0.146 45.281 45.100 0.058 0.000 1.036 100 G HN 0.456 nan 8.290 nan 0.000 0.309 101 Q N -0.095 119.719 119.800 0.024 0.000 3.019 101 Q HA 0.700 5.040 4.340 -0.000 0.000 0.337 101 Q C 0.497 176.505 176.000 0.014 0.000 0.900 101 Q CA -1.084 54.726 55.803 0.012 0.000 0.800 101 Q CB 0.983 29.722 28.738 0.001 0.000 1.437 101 Q HN 0.787 nan 8.270 nan 0.000 0.505 102 R N -0.538 119.966 120.500 0.008 0.000 2.500 102 R HA 0.605 4.945 4.340 -0.000 0.000 0.275 102 R C -0.095 176.208 176.300 0.006 0.000 1.051 102 R CA -0.062 56.043 56.100 0.008 0.000 1.088 102 R CB 0.514 30.816 30.300 0.004 0.000 1.063 102 R HN 0.764 nan 8.270 nan 0.000 0.511 103 T N -2.404 112.154 114.554 0.008 0.000 3.399 103 T HA 0.186 4.536 4.350 -0.000 0.000 0.305 103 T C 0.989 175.692 174.700 0.004 0.000 0.983 103 T CA -0.662 61.441 62.100 0.004 0.000 0.967 103 T CB 0.080 68.952 68.868 0.007 0.000 1.186 103 T HN 0.751 nan 8.240 nan 0.000 0.504 104 R N 1.351 121.853 120.500 0.004 0.000 2.265 104 R HA 0.208 4.548 4.340 -0.000 0.000 0.194 104 R C 0.877 177.178 176.300 0.002 0.000 0.931 104 R CA 1.241 57.343 56.100 0.003 0.000 1.032 104 R CB 0.292 30.594 30.300 0.003 0.000 0.980 104 R HN 0.582 nan 8.270 nan 0.000 0.497 105 T N -2.602 111.953 114.554 0.001 0.000 2.570 105 T HA 0.201 4.551 4.350 -0.000 0.000 0.239 105 T C -0.770 173.929 174.700 -0.001 0.000 0.829 105 T CA -0.891 61.209 62.100 0.000 0.000 1.264 105 T CB -0.162 68.706 68.868 0.000 0.000 1.546 105 T HN 0.063 nan 8.240 nan 0.000 0.465 106 N N 1.878 120.578 118.700 -0.001 0.000 1.916 106 N HA 0.216 4.956 4.740 -0.000 0.000 0.307 106 N C 0.336 175.844 175.510 -0.003 0.000 1.322 106 N CA 0.912 53.961 53.050 -0.002 0.000 0.808 106 N CB 0.146 38.632 38.487 -0.002 0.000 1.056 106 N HN 1.034 nan 8.380 nan 0.000 0.499 107 A N 2.002 124.820 122.820 -0.004 0.000 2.372 107 A HA 0.062 4.382 4.320 -0.000 0.000 0.212 107 A C 1.414 178.994 177.584 -0.007 0.000 2.259 107 A CA -0.433 51.600 52.037 -0.007 0.000 1.442 107 A CB 0.230 19.225 19.000 -0.008 0.000 0.810 107 A HN 0.354 nan 8.150 nan 0.000 0.515 108 R N 0.105 120.603 120.500 -0.004 0.000 2.080 108 R HA -0.118 4.222 4.340 -0.000 0.000 0.236 108 R C 2.159 178.457 176.300 -0.003 0.000 1.137 108 R CA 2.080 58.178 56.100 -0.003 0.000 0.943 108 R CB -1.550 28.749 30.300 -0.002 0.000 0.846 108 R HN 0.509 nan 8.270 nan 0.000 0.431 109 T N 0.441 114.994 114.554 -0.002 0.000 2.649 109 T HA -0.246 4.104 4.350 -0.000 0.000 0.268 109 T C 1.810 176.510 174.700 -0.000 0.000 1.036 109 T CA 2.173 64.273 62.100 -0.001 0.000 1.157 109 T CB -0.067 68.800 68.868 -0.001 0.000 0.861 109 T HN 0.245 nan 8.240 nan 0.000 0.445 110 R N -0.227 120.270 120.500 -0.005 0.000 2.317 110 R HA 0.286 4.626 4.340 -0.000 0.000 0.208 110 R C 2.023 178.317 176.300 -0.009 0.000 0.914 110 R CA 0.593 56.688 56.100 -0.007 0.000 1.060 110 R CB 0.088 30.376 30.300 -0.019 0.000 1.015 110 R HN 0.274 nan 8.270 nan 0.000 0.498 111 K N -1.117 119.279 120.400 -0.006 0.000 2.435 111 K HA 0.228 4.548 4.320 -0.000 0.000 0.199 111 K C 0.035 176.634 176.600 -0.002 0.000 1.153 111 K CA 0.566 56.849 56.287 -0.006 0.000 0.974 111 K CB 0.870 33.366 32.500 -0.007 0.000 0.997 111 K HN 0.247 nan 8.250 nan 0.000 0.547 112 G N 1.138 109.938 108.800 -0.000 0.000 2.466 112 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.316 112 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.316 112 G C -2.856 172.044 174.900 0.001 0.000 1.270 112 G CA -0.982 44.118 45.100 0.001 0.000 0.982 112 G HN 0.045 nan 8.290 nan 0.000 0.506 113 P HA 0.474 nan 4.420 nan 0.000 0.277 113 P C -0.038 177.263 177.300 0.001 0.000 1.240 113 P CA -0.475 62.626 63.100 0.001 0.000 0.798 113 P CB 0.574 32.275 31.700 0.001 0.000 0.979 114 R N 2.199 122.699 120.500 0.000 0.000 2.458 114 R HA 0.006 4.346 4.340 -0.000 0.000 0.303 114 R C -0.091 176.210 176.300 0.000 0.000 1.013 114 R CA 0.482 56.582 56.100 0.000 0.000 1.026 114 R CB -0.027 30.274 30.300 0.000 0.000 0.948 114 R HN 0.337 nan 8.270 nan 0.000 0.417 115 K N 2.792 123.192 120.400 0.000 0.000 2.778 115 K HA 0.116 4.436 4.320 -0.000 0.000 0.238 115 K C -0.434 176.166 176.600 0.001 0.000 1.233 115 K CA -0.207 56.081 56.287 0.001 0.000 1.195 115 K CB 1.058 33.559 32.500 0.001 0.000 1.743 115 K HN 0.527 nan 8.250 nan 0.000 0.418 116 T N 0.630 115.184 114.554 0.001 0.000 2.897 116 T HA -0.028 4.322 4.350 -0.000 0.000 0.304 116 T C 0.505 175.206 174.700 0.001 0.000 1.051 116 T CA 0.093 62.194 62.100 0.001 0.000 1.132 116 T CB 0.387 69.256 68.868 0.001 0.000 1.066 116 T HN 0.042 nan 8.240 nan 0.000 0.518 117 V N 0.696 120.610 119.914 0.001 0.000 3.119 117 V HA 0.808 4.928 4.120 -0.000 0.000 0.311 117 V C 0.514 176.608 176.094 0.001 0.000 1.259 117 V CA -1.256 61.045 62.300 0.001 0.000 1.067 117 V CB 1.675 33.498 31.823 0.001 0.000 1.123 117 V HN 1.108 nan 8.190 nan 0.000 0.463 118 A N -0.394 122.427 122.820 0.001 0.000 2.346 118 A HA 0.811 5.131 4.320 -0.000 0.000 0.255 118 A C 0.397 177.982 177.584 0.001 0.000 1.113 118 A CA 0.615 52.652 52.037 0.001 0.000 0.798 118 A CB 0.008 19.008 19.000 0.001 0.000 1.073 118 A HN 1.750 nan 8.150 nan 0.000 0.502 119 G N -0.878 107.922 108.800 0.001 0.000 2.608 119 G HA2 0.502 4.462 3.960 -0.000 0.000 0.291 119 G HA3 0.502 4.462 3.960 -0.000 0.000 0.291 119 G C -1.326 173.574 174.900 0.001 0.000 1.425 119 G CA -0.580 44.520 45.100 0.001 0.000 0.787 119 G HN 0.783 nan 8.290 nan 0.000 0.484 120 K N 0.366 120.766 120.400 0.001 0.000 2.265 120 K HA 0.512 4.832 4.320 -0.000 0.000 0.267 120 K C 0.200 176.800 176.600 0.000 0.000 0.994 120 K CA -0.614 55.673 56.287 0.001 0.000 0.860 120 K CB 1.217 33.717 32.500 0.001 0.000 1.099 120 K HN 0.315 nan 8.250 nan 0.000 0.448 121 K N 2.108 122.508 120.400 0.000 0.000 2.165 121 K HA 0.051 4.371 4.320 -0.000 0.000 0.213 121 K C -0.377 176.224 176.600 0.000 0.000 1.036 121 K CA 0.311 56.599 56.287 0.000 0.000 0.981 121 K CB -0.367 32.133 32.500 0.000 0.000 1.059 121 K HN 0.331 nan 8.250 nan 0.000 0.457 122 K N 1.446 121.846 120.400 0.000 0.000 2.365 122 K HA 0.093 4.413 4.320 -0.000 0.000 0.268 122 K C -1.036 175.564 176.600 0.000 0.000 1.173 122 K CA 1.007 57.294 56.287 0.000 0.000 1.204 122 K CB -0.628 31.872 32.500 0.000 0.000 0.832 122 K HN 0.487 nan 8.250 nan 0.000 0.481 123 A N 5.153 127.973 122.820 0.000 0.000 1.880 123 A HA 0.117 4.437 4.320 -0.000 0.000 0.233 123 A C -2.220 175.364 177.584 0.000 0.000 2.874 123 A CA -0.627 51.410 52.037 0.000 0.000 2.127 123 A CB -1.176 17.824 19.000 0.000 0.000 0.244 123 A HN 0.655 nan 8.150 nan 0.000 0.947 124 P HA -0.155 nan 4.420 nan 0.000 0.061 124 P C 0.946 178.246 177.300 -0.000 0.000 0.594 124 P CA 1.283 64.383 63.100 -0.000 0.000 1.066 124 P CB -0.182 31.518 31.700 -0.000 0.000 1.777 125 R N 1.215 121.715 120.500 0.000 0.000 2.339 125 R HA 0.011 4.351 4.340 -0.000 0.000 0.199 125 R C 0.646 176.946 176.300 0.000 0.000 1.018 125 R CA 0.582 56.682 56.100 0.000 0.000 1.036 125 R CB -0.546 29.754 30.300 0.000 0.000 0.899 125 R HN 0.305 nan 8.270 nan 0.000 0.473 126 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 56.287 56.287 -0.000 0.000 0.838 126 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 126 K HN 0.000 nan 8.250 nan 0.000 0.543