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 2f4v_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 0.000 177.609 177.584 0.042 0.000 1.274 2 A CA 0.000 52.058 52.037 0.035 0.000 0.836 2 A CB 0.000 19.018 19.000 0.030 0.000 0.831 3 R N 0.993 121.516 120.500 0.039 0.000 4.154 3 R HA 0.268 4.608 4.340 0.000 0.000 0.186 3 R C 0.661 176.991 176.300 0.050 0.000 1.750 3 R CA 0.006 56.132 56.100 0.043 0.000 1.431 3 R CB -1.146 29.175 30.300 0.035 0.000 1.383 3 R HN 0.634 nan 8.270 nan 0.000 0.788 4 I N 1.158 121.763 120.570 0.058 0.000 2.062 4 I HA -0.211 3.959 4.170 0.000 0.000 0.216 4 I C 1.216 177.380 176.117 0.079 0.000 1.036 4 I CA 0.848 62.188 61.300 0.067 0.000 1.339 4 I CB -0.639 37.404 38.000 0.071 0.000 1.093 4 I HN 0.288 nan 8.210 nan 0.000 0.389 5 A N 1.578 124.455 122.820 0.095 0.000 2.587 5 A HA 0.281 4.601 4.320 0.000 0.000 0.235 5 A C 0.982 178.617 177.584 0.085 0.000 1.044 5 A CA 0.233 52.335 52.037 0.107 0.000 0.754 5 A CB -1.032 18.040 19.000 0.119 0.000 0.968 5 A HN 0.664 nan 8.150 nan 0.000 0.509 6 G N 1.074 109.923 108.800 0.081 0.000 2.411 6 G HA2 0.325 4.285 3.960 0.000 0.000 0.256 6 G HA3 0.325 4.285 3.960 0.000 0.000 0.256 6 G C 1.040 175.973 174.900 0.055 0.000 0.757 6 G CA 0.946 46.083 45.100 0.061 0.000 0.985 6 G HN 2.575 nan 8.290 nan 0.000 0.334 7 V N -1.139 118.799 119.914 0.040 0.000 1.115 7 V HA -0.256 3.864 4.120 0.000 0.000 0.037 7 V C 0.525 176.644 176.094 0.041 0.000 2.140 7 V CA 2.665 64.984 62.300 0.032 0.000 3.046 7 V CB -1.669 30.164 31.823 0.016 0.000 1.438 7 V HN 0.878 nan 8.190 nan 0.000 0.999 8 E N 0.942 121.178 120.200 0.060 0.000 2.222 8 E HA 0.756 5.106 4.350 0.000 0.000 0.272 8 E C -0.334 176.313 176.600 0.079 0.000 0.982 8 E CA -0.109 56.336 56.400 0.075 0.000 0.842 8 E CB 1.876 31.637 29.700 0.102 0.000 1.144 8 E HN 0.782 nan 8.360 nan 0.000 0.397 9 I N -0.292 120.331 120.570 0.089 0.000 2.850 9 I HA 0.186 4.356 4.170 0.000 0.000 0.282 9 I C -2.663 173.512 176.117 0.098 0.000 1.629 9 I CA -1.455 59.890 61.300 0.075 0.000 0.792 9 I CB 0.676 38.703 38.000 0.046 0.000 1.776 9 I HN 0.120 nan 8.210 nan 0.000 0.578 10 P HA 0.699 nan 4.420 nan 0.000 0.298 10 P C -0.600 176.779 177.300 0.130 0.000 1.314 10 P CA -0.453 62.774 63.100 0.212 0.000 0.854 10 P CB 2.082 33.967 31.700 0.309 0.000 1.019 11 R N 1.261 121.833 120.500 0.120 0.000 2.943 11 R HA 0.428 4.768 4.340 0.000 0.000 0.246 11 R C 0.687 177.033 176.300 0.076 0.000 1.201 11 R CA -0.671 55.475 56.100 0.076 0.000 1.056 11 R CB 0.655 30.986 30.300 0.052 0.000 1.243 11 R HN 0.460 nan 8.270 nan 0.000 0.498 12 N N 0.018 118.747 118.700 0.049 0.000 2.815 12 N HA -0.196 4.544 4.740 0.000 0.000 0.247 12 N C -1.354 174.181 175.510 0.042 0.000 1.030 12 N CA 1.564 54.639 53.050 0.041 0.000 0.881 12 N CB -0.160 38.352 38.487 0.042 0.000 1.134 12 N HN 0.460 nan 8.380 nan 0.000 0.582 13 K N 0.290 120.715 120.400 0.042 0.000 2.482 13 K HA 0.350 4.670 4.320 0.000 0.000 0.257 13 K C -0.288 176.308 176.600 -0.007 0.000 0.969 13 K CA -0.795 55.507 56.287 0.025 0.000 0.842 13 K CB 1.869 34.400 32.500 0.051 0.000 1.359 13 K HN 0.002 nan 8.250 nan 0.000 0.441 14 R N 0.988 121.475 120.500 -0.022 0.000 2.466 14 R HA -0.135 4.205 4.340 0.000 0.000 0.280 14 R C 1.336 177.601 176.300 -0.058 0.000 0.926 14 R CA 0.164 56.241 56.100 -0.038 0.000 1.127 14 R CB 0.007 30.280 30.300 -0.046 0.000 0.871 14 R HN 0.459 nan 8.270 nan 0.000 0.421 15 V N 3.215 123.102 119.914 -0.045 0.000 2.220 15 V HA -0.398 3.722 4.120 0.000 0.000 0.250 15 V C 1.918 177.963 176.094 -0.081 0.000 1.056 15 V CA 2.229 64.499 62.300 -0.050 0.000 1.016 15 V CB -0.759 31.043 31.823 -0.034 0.000 0.639 15 V HN 0.945 nan 8.190 nan 0.000 0.446 16 D N 0.554 120.909 120.400 -0.076 0.000 2.170 16 D HA -0.208 4.432 4.640 0.000 0.000 0.193 16 D C 1.935 178.152 176.300 -0.138 0.000 1.004 16 D CA 1.794 55.740 54.000 -0.090 0.000 0.860 16 D CB -1.106 39.651 40.800 -0.071 0.000 0.931 16 D HN 0.362 nan 8.370 nan 0.000 0.448 17 V N 0.456 120.272 119.914 -0.162 0.000 2.453 17 V HA -0.093 4.027 4.120 0.000 0.000 0.247 17 V C 2.571 178.382 176.094 -0.471 0.000 1.048 17 V CA 1.547 63.694 62.300 -0.256 0.000 1.049 17 V CB -0.546 31.161 31.823 -0.193 0.000 0.672 17 V HN 0.409 nan 8.190 nan 0.000 0.457 18 A N 0.041 122.647 122.820 -0.358 0.000 1.845 18 A HA -0.164 4.156 4.320 0.000 0.000 0.215 18 A C 2.104 179.499 177.584 -0.315 0.000 1.195 18 A CA 1.838 53.640 52.037 -0.391 0.000 0.616 18 A CB -0.711 18.221 19.000 -0.113 0.000 0.832 18 A HN 0.474 nan 8.150 nan 0.000 0.443 19 L N -0.328 120.800 121.223 -0.158 0.000 2.151 19 L HA -0.286 4.054 4.340 0.000 0.000 0.215 19 L C 2.671 179.479 176.870 -0.104 0.000 1.084 19 L CA 1.789 56.580 54.840 -0.081 0.000 0.764 19 L CB -1.569 40.455 42.059 -0.058 0.000 0.891 19 L HN 0.396 nan 8.230 nan 0.000 0.435 20 T N -0.838 113.592 114.554 -0.207 0.000 2.624 20 T HA -0.305 4.045 4.350 0.000 0.000 0.266 20 T C 1.512 176.186 174.700 -0.044 0.000 1.050 20 T CA 1.904 63.889 62.100 -0.190 0.000 1.163 20 T CB -0.587 68.087 68.868 -0.324 0.000 0.861 20 T HN 0.416 nan 8.240 nan 0.000 0.443 21 Y N 0.415 120.717 120.300 0.004 0.000 2.797 21 Y HA 0.075 4.625 4.550 0.000 0.000 0.307 21 Y C 0.484 176.408 175.900 0.041 0.000 1.168 21 Y CA -0.740 57.371 58.100 0.019 0.000 1.388 21 Y CB -0.559 37.913 38.460 0.020 0.000 0.985 21 Y HN 0.214 nan 8.280 nan 0.000 0.545 22 I N -2.521 118.152 120.570 0.173 0.000 2.707 22 I HA 0.051 4.221 4.170 0.000 0.000 0.309 22 I C 0.843 177.046 176.117 0.145 0.000 1.001 22 I CA -0.805 60.589 61.300 0.157 0.000 1.129 22 I CB 0.553 38.627 38.000 0.124 0.000 1.308 22 I HN -0.150 nan 8.210 nan 0.000 0.466 23 Y N 2.670 122.989 120.300 0.031 0.000 2.089 23 Y HA -0.124 4.426 4.550 -0.000 0.000 0.282 23 Y C 2.025 177.913 175.900 -0.021 0.000 1.139 23 Y CA 2.050 60.157 58.100 0.011 0.000 1.123 23 Y CB -0.681 37.788 38.460 0.016 0.000 0.980 23 Y HN 0.678 nan 8.280 nan 0.000 0.493 24 G N 0.331 109.137 108.800 0.009 0.000 2.705 24 G HA2 -0.173 3.787 3.960 0.000 0.000 0.214 24 G HA3 -0.173 3.787 3.960 0.000 0.000 0.214 24 G C 0.311 175.074 174.900 -0.229 0.000 1.321 24 G CA 0.687 45.701 45.100 -0.144 0.000 0.826 24 G HN 0.283 nan 8.290 nan 0.000 0.595 25 I N 2.071 122.523 120.570 -0.197 0.000 3.214 25 I HA 0.203 4.373 4.170 0.000 0.000 0.332 25 I C 0.802 176.811 176.117 -0.180 0.000 1.225 25 I CA 1.156 62.325 61.300 -0.220 0.000 1.453 25 I CB -0.203 37.743 38.000 -0.090 0.000 1.321 25 I HN 0.244 nan 8.210 nan 0.000 0.518 26 G N 5.231 113.907 108.800 -0.206 0.000 2.618 26 G HA2 0.399 4.359 3.960 0.000 0.000 0.289 26 G HA3 0.399 4.359 3.960 0.000 0.000 0.289 26 G C 0.232 175.046 174.900 -0.144 0.000 1.493 26 G CA -0.453 44.554 45.100 -0.155 0.000 1.133 26 G HN 0.586 nan 8.290 nan 0.000 0.578 27 K N 0.052 120.377 120.400 -0.124 0.000 4.378 27 K HA -0.324 3.996 4.320 0.000 0.000 0.416 27 K C 1.646 178.192 176.600 -0.090 0.000 0.469 27 K CA 2.476 58.703 56.287 -0.100 0.000 1.807 27 K CB -1.385 31.064 32.500 -0.086 0.000 0.965 27 K HN 1.122 nan 8.250 nan 0.000 0.530 28 A N -0.073 122.683 122.820 -0.106 0.000 2.127 28 A HA 0.181 4.501 4.320 0.000 0.000 0.204 28 A C 1.768 179.290 177.584 -0.104 0.000 1.243 28 A CA 0.381 52.364 52.037 -0.089 0.000 0.887 28 A CB 0.113 19.063 19.000 -0.084 0.000 0.933 28 A HN 0.277 nan 8.150 nan 0.000 0.479 29 R N 0.091 120.474 120.500 -0.194 0.000 2.148 29 R HA 0.060 4.400 4.340 0.000 0.000 0.223 29 R C 2.171 178.401 176.300 -0.116 0.000 1.088 29 R CA 0.929 56.859 56.100 -0.283 0.000 0.985 29 R CB -0.243 29.643 30.300 -0.689 0.000 0.880 29 R HN 0.507 nan 8.270 nan 0.000 0.451 30 A N 1.654 124.411 122.820 -0.105 0.000 1.889 30 A HA -0.185 4.135 4.320 0.000 0.000 0.209 30 A C 1.901 179.459 177.584 -0.042 0.000 1.315 30 A CA 1.289 53.289 52.037 -0.061 0.000 0.611 30 A CB -0.683 18.268 19.000 -0.082 0.000 0.950 30 A HN 0.124 nan 8.150 nan 0.000 0.477 31 K N -0.572 119.799 120.400 -0.049 0.000 2.169 31 K HA -0.309 4.011 4.320 0.000 0.000 0.213 31 K C 2.089 178.672 176.600 -0.028 0.000 1.050 31 K CA 2.359 58.623 56.287 -0.038 0.000 0.935 31 K CB -0.187 32.292 32.500 -0.035 0.000 0.722 31 K HN 0.614 nan 8.250 nan 0.000 0.468 32 E N -0.499 119.697 120.200 -0.008 0.000 2.058 32 E HA -0.195 4.155 4.350 0.000 0.000 0.194 32 E C 1.567 178.148 176.600 -0.032 0.000 0.997 32 E CA 1.506 57.918 56.400 0.020 0.000 0.801 32 E CB -0.120 29.633 29.700 0.089 0.000 0.746 32 E HN 0.466 nan 8.360 nan 0.000 0.450 33 A N 0.353 123.141 122.820 -0.053 0.000 2.218 33 A HA 0.102 4.422 4.320 0.000 0.000 0.209 33 A C 2.099 179.534 177.584 -0.249 0.000 1.168 33 A CA 0.036 51.901 52.037 -0.286 0.000 0.804 33 A CB -0.083 18.801 19.000 -0.194 0.000 0.834 33 A HN 0.226 nan 8.150 nan 0.000 0.482 34 L N -1.365 119.785 121.223 -0.121 0.000 2.127 34 L HA -0.068 4.272 4.340 0.000 0.000 0.203 34 L C 2.428 179.254 176.870 -0.074 0.000 1.080 34 L CA 1.296 56.083 54.840 -0.087 0.000 0.768 34 L CB -0.418 41.608 42.059 -0.056 0.000 0.924 34 L HN 0.503 nan 8.230 nan 0.000 0.444 35 E N 0.805 120.968 120.200 -0.062 0.000 2.086 35 E HA -0.307 4.043 4.350 0.000 0.000 0.205 35 E C 1.749 178.321 176.600 -0.047 0.000 1.027 35 E CA 1.807 58.182 56.400 -0.042 0.000 0.830 35 E CB 0.157 29.843 29.700 -0.024 0.000 0.751 35 E HN -0.003 nan 8.360 nan 0.000 0.456 36 K N -0.963 119.378 120.400 -0.098 0.000 2.404 36 K HA 0.086 4.406 4.320 0.000 0.000 0.194 36 K C 0.633 177.216 176.600 -0.029 0.000 1.023 36 K CA 0.954 57.211 56.287 -0.050 0.000 1.094 36 K CB 0.566 33.056 32.500 -0.016 0.000 0.841 36 K HN 0.229 nan 8.250 nan 0.000 0.523 37 T N -3.303 111.192 114.554 -0.099 0.000 3.091 37 T HA 0.265 4.615 4.350 0.000 0.000 0.277 37 T C 0.953 175.645 174.700 -0.013 0.000 0.996 37 T CA -0.035 62.056 62.100 -0.015 0.000 0.897 37 T CB 0.735 69.597 68.868 -0.010 0.000 1.109 37 T HN 0.123 nan 8.240 nan 0.000 0.534 38 G N 2.571 111.356 108.800 -0.025 0.000 2.176 38 G HA2 -0.228 3.732 3.960 0.000 0.000 0.252 38 G HA3 -0.228 3.732 3.960 0.000 0.000 0.252 38 G C -0.050 174.843 174.900 -0.012 0.000 1.024 38 G CA -0.012 45.081 45.100 -0.012 0.000 0.755 38 G HN 0.715 nan 8.290 nan 0.000 0.507 39 I N 0.128 120.686 120.570 -0.020 0.000 2.353 39 I HA 0.215 4.385 4.170 0.000 0.000 0.293 39 I C 0.887 176.993 176.117 -0.018 0.000 0.992 39 I CA -0.926 60.364 61.300 -0.016 0.000 1.268 39 I CB 1.246 39.236 38.000 -0.016 0.000 1.387 39 I HN 0.216 nan 8.210 nan 0.000 0.478 40 N N 7.780 126.472 118.700 -0.013 0.000 2.365 40 N HA -0.001 4.739 4.740 0.000 0.000 0.265 40 N C -1.717 173.783 175.510 -0.018 0.000 1.288 40 N CA -0.982 52.060 53.050 -0.014 0.000 0.869 40 N CB 1.137 39.618 38.487 -0.010 0.000 1.071 40 N HN 0.359 nan 8.380 nan 0.000 0.480 41 P HA -0.106 nan 4.420 nan 0.000 0.218 41 P C 0.196 177.480 177.300 -0.027 0.000 1.146 41 P CA 1.153 64.236 63.100 -0.028 0.000 0.813 41 P CB 0.185 31.867 31.700 -0.029 0.000 0.778 42 A N -1.343 121.465 122.820 -0.021 0.000 2.460 42 A HA 0.184 4.504 4.320 0.000 0.000 0.258 42 A C 0.518 178.093 177.584 -0.014 0.000 1.300 42 A CA 0.019 52.045 52.037 -0.019 0.000 0.913 42 A CB -0.963 18.027 19.000 -0.016 0.000 1.031 42 A HN 0.187 nan 8.150 nan 0.000 0.512 43 T N -0.748 113.799 114.554 -0.013 0.000 2.749 43 T HA 0.482 4.832 4.350 0.000 0.000 0.295 43 T C 0.051 174.747 174.700 -0.007 0.000 0.936 43 T CA -0.694 61.401 62.100 -0.008 0.000 1.060 43 T CB 0.897 69.762 68.868 -0.006 0.000 0.904 43 T HN 0.269 nan 8.240 nan 0.000 0.500 44 R N 2.557 123.055 120.500 -0.003 0.000 2.486 44 R HA 0.038 4.378 4.340 0.000 0.000 0.304 44 R C 1.424 177.727 176.300 0.006 0.000 0.913 44 R CA 0.133 56.234 56.100 0.003 0.000 1.124 44 R CB -0.392 29.912 30.300 0.007 0.000 0.891 44 R HN 0.622 nan 8.270 nan 0.000 0.410 45 V N 4.397 124.316 119.914 0.008 0.000 2.363 45 V HA -0.387 3.733 4.120 0.000 0.000 0.254 45 V C 1.964 178.067 176.094 0.015 0.000 1.074 45 V CA 2.510 64.817 62.300 0.012 0.000 1.069 45 V CB -0.524 31.312 31.823 0.021 0.000 0.659 45 V HN 0.830 nan 8.190 nan 0.000 0.455 46 K N 0.034 120.444 120.400 0.017 0.000 2.504 46 K HA -0.085 4.235 4.320 0.000 0.000 0.195 46 K C 0.584 177.191 176.600 0.012 0.000 1.036 46 K CA 1.464 57.761 56.287 0.016 0.000 0.984 46 K CB -0.134 32.376 32.500 0.017 0.000 0.788 46 K HN 0.435 nan 8.250 nan 0.000 0.488 47 D N 1.035 121.441 120.400 0.009 0.000 2.427 47 D HA 0.112 4.752 4.640 0.000 0.000 0.224 47 D C -0.214 176.090 176.300 0.006 0.000 1.157 47 D CA -0.063 53.941 54.000 0.007 0.000 0.828 47 D CB 0.303 41.106 40.800 0.005 0.000 0.974 47 D HN 0.191 nan 8.370 nan 0.000 0.498 48 L N 1.122 122.350 121.223 0.008 0.000 2.312 48 L HA 0.190 4.530 4.340 0.000 0.000 0.281 48 L C 0.287 177.162 176.870 0.009 0.000 1.070 48 L CA -0.285 54.559 54.840 0.007 0.000 0.805 48 L CB 1.329 43.394 42.059 0.009 0.000 1.174 48 L HN -0.162 nan 8.230 nan 0.000 0.434 49 T N 2.090 116.649 114.554 0.008 0.000 2.871 49 T HA -0.070 4.280 4.350 0.000 0.000 0.296 49 T C 1.073 175.780 174.700 0.011 0.000 0.998 49 T CA -0.115 61.990 62.100 0.009 0.000 1.162 49 T CB 0.768 69.641 68.868 0.008 0.000 0.947 49 T HN 0.550 nan 8.240 nan 0.000 0.536 50 E N 2.362 122.568 120.200 0.011 0.000 2.394 50 E HA -0.182 4.168 4.350 0.000 0.000 0.202 50 E C 1.696 178.304 176.600 0.013 0.000 1.029 50 E CA 1.354 57.761 56.400 0.012 0.000 0.855 50 E CB -0.279 29.427 29.700 0.011 0.000 0.770 50 E HN 0.773 nan 8.360 nan 0.000 0.527 51 A N -0.620 122.208 122.820 0.012 0.000 2.382 51 A HA 0.166 4.486 4.320 0.000 0.000 0.228 51 A C 1.451 179.044 177.584 0.014 0.000 1.217 51 A CA 0.088 52.133 52.037 0.012 0.000 0.923 51 A CB 0.247 19.253 19.000 0.010 0.000 0.979 51 A HN 0.218 nan 8.150 nan 0.000 0.515 52 E N -0.420 119.789 120.200 0.014 0.000 2.389 52 E HA 0.043 4.393 4.350 0.000 0.000 0.199 52 E C 1.516 178.127 176.600 0.019 0.000 0.978 52 E CA 0.440 56.849 56.400 0.015 0.000 0.912 52 E CB 0.066 29.772 29.700 0.009 0.000 0.907 52 E HN 0.254 nan 8.360 nan 0.000 0.494 53 V N 1.945 121.871 119.914 0.019 0.000 2.250 53 V HA -0.322 3.798 4.120 0.000 0.000 0.250 53 V C 2.416 178.528 176.094 0.030 0.000 1.060 53 V CA 2.104 64.419 62.300 0.025 0.000 1.030 53 V CB -0.614 31.223 31.823 0.023 0.000 0.643 53 V HN 0.132 nan 8.190 nan 0.000 0.445 54 V N -0.661 119.269 119.914 0.026 0.000 2.229 54 V HA -0.250 3.870 4.120 0.000 0.000 0.243 54 V C 2.364 178.480 176.094 0.037 0.000 1.042 54 V CA 2.165 64.482 62.300 0.029 0.000 1.000 54 V CB -1.006 30.830 31.823 0.021 0.000 0.637 54 V HN 0.345 nan 8.190 nan 0.000 0.446 55 R N -0.620 119.902 120.500 0.035 0.000 2.267 55 R HA -0.210 4.130 4.340 0.000 0.000 0.259 55 R C 2.155 178.499 176.300 0.073 0.000 1.192 55 R CA 1.782 57.910 56.100 0.048 0.000 1.013 55 R CB -0.304 30.018 30.300 0.036 0.000 0.877 55 R HN 0.514 nan 8.270 nan 0.000 0.474 56 L N -1.039 120.221 121.223 0.060 0.000 2.185 56 L HA -0.033 4.307 4.340 0.000 0.000 0.198 56 L C 2.378 179.306 176.870 0.098 0.000 1.079 56 L CA 0.556 55.437 54.840 0.069 0.000 0.780 56 L CB -0.249 41.834 42.059 0.040 0.000 0.955 56 L HN 0.115 nan 8.230 nan 0.000 0.462 57 R N 0.166 120.711 120.500 0.074 0.000 2.162 57 R HA -0.262 4.078 4.340 0.000 0.000 0.245 57 R C 1.991 178.339 176.300 0.079 0.000 1.129 57 R CA 2.265 58.409 56.100 0.074 0.000 0.940 57 R CB -0.306 30.025 30.300 0.052 0.000 0.875 57 R HN 0.453 nan 8.270 nan 0.000 0.437 58 E N -1.043 119.196 120.200 0.064 0.000 2.274 58 E HA -0.192 4.158 4.350 0.000 0.000 0.194 58 E C 1.599 178.212 176.600 0.022 0.000 0.996 58 E CA 0.722 57.142 56.400 0.033 0.000 0.840 58 E CB -0.067 29.642 29.700 0.015 0.000 0.772 58 E HN 0.454 nan 8.360 nan 0.000 0.491 59 Y N 1.126 121.393 120.300 -0.054 0.000 2.090 59 Y HA -0.263 4.287 4.550 0.000 0.000 0.274 59 Y C 2.369 178.187 175.900 -0.138 0.000 1.110 59 Y CA 1.422 59.456 58.100 -0.110 0.000 1.092 59 Y CB -0.199 38.205 38.460 -0.094 0.000 0.992 59 Y HN -0.224 nan 8.280 nan 0.000 0.479 60 V N 0.600 120.688 119.914 0.291 0.000 2.307 60 V HA -0.257 3.863 4.120 0.000 0.000 0.245 60 V C 2.086 178.296 176.094 0.193 0.000 1.045 60 V CA 2.136 64.609 62.300 0.287 0.000 1.024 60 V CB -0.641 31.378 31.823 0.327 0.000 0.651 60 V HN 0.434 nan 8.190 nan 0.000 0.449 61 E N -0.189 120.092 120.200 0.136 0.000 2.273 61 E HA -0.239 4.111 4.350 0.000 0.000 0.198 61 E C 1.493 178.122 176.600 0.049 0.000 1.002 61 E CA 1.414 57.873 56.400 0.098 0.000 0.828 61 E CB -0.112 29.629 29.700 0.069 0.000 0.747 61 E HN 0.676 nan 8.360 nan 0.000 0.491 62 N N -1.836 116.852 118.700 -0.020 0.000 2.145 62 N HA 0.037 4.777 4.740 0.000 0.000 0.219 62 N C 0.939 176.323 175.510 -0.209 0.000 1.266 62 N CA 0.014 53.010 53.050 -0.091 0.000 0.902 62 N CB 0.791 39.219 38.487 -0.099 0.000 1.078 62 N HN -0.071 nan 8.380 nan 0.000 0.513 63 T N -0.282 114.066 114.554 -0.342 0.000 2.781 63 T HA 0.034 4.384 4.350 0.000 0.000 0.252 63 T C 0.495 174.926 174.700 -0.449 0.000 1.039 63 T CA 0.750 62.479 62.100 -0.618 0.000 1.147 63 T CB 0.086 68.257 68.868 -1.161 0.000 0.865 63 T HN 0.164 nan 8.240 nan 0.000 0.423 64 W N 1.421 122.754 121.300 0.053 0.000 2.568 64 W HA 0.601 5.261 4.660 0.000 0.000 0.396 64 W C 0.332 176.879 176.519 0.046 0.000 1.554 64 W CA -1.155 56.221 57.345 0.052 0.000 1.605 64 W CB 0.410 29.910 29.460 0.068 0.000 1.543 64 W HN -0.079 nan 8.180 nan 0.000 0.692 65 K N 0.659 121.254 120.400 0.325 0.000 2.138 65 K HA 0.597 4.917 4.320 0.000 0.000 0.263 65 K C -0.853 175.877 176.600 0.217 0.000 0.965 65 K CA -0.364 56.048 56.287 0.209 0.000 0.868 65 K CB 1.094 33.683 32.500 0.149 0.000 1.083 65 K HN 0.170 nan 8.250 nan 0.000 0.443 66 L N 1.362 122.700 121.223 0.191 0.000 2.357 66 L HA 0.439 4.779 4.340 0.000 0.000 0.244 66 L C 0.062 177.042 176.870 0.184 0.000 1.115 66 L CA -0.822 54.146 54.840 0.213 0.000 0.919 66 L CB 0.789 42.973 42.059 0.208 0.000 1.532 66 L HN 0.616 nan 8.230 nan 0.000 0.416 67 E N 0.582 120.913 120.200 0.218 0.000 3.562 67 E HA -0.253 4.097 4.350 0.000 0.000 0.277 67 E C 1.107 177.621 176.600 -0.144 0.000 1.503 67 E CA 1.701 58.112 56.400 0.020 0.000 2.178 67 E CB -1.127 28.591 29.700 0.030 0.000 2.019 67 E HN 0.990 nan 8.360 nan 0.000 0.466 68 G N 0.551 109.267 108.800 -0.141 0.000 3.135 68 G HA2 -0.062 3.898 3.960 0.000 0.000 0.208 68 G HA3 -0.062 3.898 3.960 0.000 0.000 0.208 68 G C 0.911 175.771 174.900 -0.068 0.000 1.212 68 G CA 0.943 45.955 45.100 -0.146 0.000 0.928 68 G HN 0.296 nan 8.290 nan 0.000 0.500 69 E N -1.074 119.113 120.200 -0.021 0.000 2.467 69 E HA 0.190 4.540 4.350 0.000 0.000 0.213 69 E C 1.919 178.550 176.600 0.051 0.000 0.823 69 E CA -0.437 55.972 56.400 0.016 0.000 1.233 69 E CB 0.187 29.904 29.700 0.029 0.000 1.233 69 E HN 0.302 nan 8.360 nan 0.000 0.585 70 L N 1.215 122.495 121.223 0.096 0.000 2.005 70 L HA -0.069 4.271 4.340 0.000 0.000 0.207 70 L C 2.638 179.596 176.870 0.147 0.000 1.072 70 L CA 1.265 56.199 54.840 0.157 0.000 0.744 70 L CB -0.218 42.009 42.059 0.280 0.000 0.895 70 L HN 0.086 nan 8.230 nan 0.000 0.433 71 R N -0.519 120.020 120.500 0.066 0.000 2.241 71 R HA -0.142 4.198 4.340 0.000 0.000 0.224 71 R C 1.907 178.192 176.300 -0.025 0.000 1.101 71 R CA 1.030 57.110 56.100 -0.033 0.000 0.995 71 R CB -0.014 30.022 30.300 -0.439 0.000 0.870 71 R HN 0.453 nan 8.270 nan 0.000 0.463 72 A N -0.125 122.686 122.820 -0.015 0.000 1.984 72 A HA -0.054 4.266 4.320 0.000 0.000 0.214 72 A C 1.837 179.430 177.584 0.014 0.000 1.173 72 A CA 0.536 52.569 52.037 -0.008 0.000 0.673 72 A CB -0.104 18.889 19.000 -0.011 0.000 0.830 72 A HN 0.362 nan 8.150 nan 0.000 0.453 73 E N -0.004 120.217 120.200 0.035 0.000 2.072 73 E HA -0.107 4.243 4.350 0.000 0.000 0.191 73 E C 1.923 178.547 176.600 0.040 0.000 0.985 73 E CA 1.247 57.671 56.400 0.041 0.000 0.801 73 E CB -0.095 29.638 29.700 0.056 0.000 0.750 73 E HN 0.320 nan 8.360 nan 0.000 0.452 74 V N 1.486 121.433 119.914 0.055 0.000 2.214 74 V HA -0.321 3.799 4.120 0.000 0.000 0.247 74 V C 2.271 178.374 176.094 0.016 0.000 1.051 74 V CA 2.099 64.427 62.300 0.045 0.000 1.003 74 V CB -0.860 31.007 31.823 0.073 0.000 0.635 74 V HN 0.417 nan 8.190 nan 0.000 0.447 75 A N -0.804 122.019 122.820 0.004 0.000 2.277 75 A HA 0.191 4.511 4.320 0.000 0.000 0.208 75 A C 2.050 179.630 177.584 -0.007 0.000 1.202 75 A CA 1.522 53.549 52.037 -0.017 0.000 0.762 75 A CB -0.591 18.394 19.000 -0.025 0.000 0.770 75 A HN 0.621 nan 8.150 nan 0.000 0.487 76 A N 0.042 122.866 122.820 0.007 0.000 1.909 76 A HA 0.033 4.353 4.320 0.000 0.000 0.209 76 A C 1.576 179.171 177.584 0.019 0.000 1.247 76 A CA 0.603 52.648 52.037 0.012 0.000 0.660 76 A CB -0.232 18.778 19.000 0.017 0.000 0.910 76 A HN 0.447 nan 8.150 nan 0.000 0.465 77 N N -0.198 118.517 118.700 0.025 0.000 2.567 77 N HA 0.039 4.779 4.740 0.000 0.000 0.195 77 N C 0.971 176.507 175.510 0.043 0.000 1.242 77 N CA 0.549 53.619 53.050 0.034 0.000 0.884 77 N CB 0.192 38.701 38.487 0.038 0.000 1.007 77 N HN 0.570 nan 8.380 nan 0.000 0.450 78 I N 0.211 120.798 120.570 0.028 0.000 3.341 78 I HA -0.057 4.113 4.170 0.000 0.000 0.243 78 I C 2.144 178.289 176.117 0.046 0.000 1.094 78 I CA 0.078 61.398 61.300 0.034 0.000 1.507 78 I CB 0.039 38.003 38.000 -0.060 0.000 1.441 78 I HN -0.197 nan 8.210 nan 0.000 0.465 79 K N 0.968 121.378 120.400 0.016 0.000 2.184 79 K HA -0.319 4.001 4.320 0.000 0.000 0.210 79 K C 2.215 178.832 176.600 0.029 0.000 1.048 79 K CA 1.774 58.072 56.287 0.019 0.000 0.931 79 K CB -0.223 32.282 32.500 0.008 0.000 0.718 79 K HN 0.216 nan 8.250 nan 0.000 0.465 80 R N 0.478 120.997 120.500 0.032 0.000 2.148 80 R HA -0.174 4.166 4.340 0.000 0.000 0.230 80 R C 2.452 178.775 176.300 0.039 0.000 1.120 80 R CA 2.342 58.462 56.100 0.034 0.000 0.902 80 R CB -0.579 29.742 30.300 0.035 0.000 0.839 80 R HN 0.351 nan 8.270 nan 0.000 0.431 81 L N -1.449 119.805 121.223 0.052 0.000 2.362 81 L HA -0.022 4.318 4.340 0.000 0.000 0.219 81 L C 2.290 179.186 176.870 0.044 0.000 1.134 81 L CA 1.055 55.924 54.840 0.049 0.000 0.807 81 L CB -0.615 41.476 42.059 0.053 0.000 0.927 81 L HN 0.311 nan 8.230 nan 0.000 0.447 82 M N 0.245 119.879 119.600 0.058 0.000 2.476 82 M HA -0.126 4.354 4.480 0.000 0.000 0.262 82 M C 0.882 177.199 176.300 0.029 0.000 1.079 82 M CA 1.432 56.761 55.300 0.047 0.000 1.104 82 M CB -0.041 32.595 32.600 0.060 0.000 1.409 82 M HN 0.312 nan 8.290 nan 0.000 0.467 83 D N -0.058 120.359 120.400 0.027 0.000 2.525 83 D HA 0.169 4.809 4.640 0.000 0.000 0.248 83 D C 0.623 176.934 176.300 0.019 0.000 1.000 83 D CA 0.186 54.198 54.000 0.020 0.000 0.923 83 D CB 0.172 40.983 40.800 0.018 0.000 1.101 83 D HN 0.415 nan 8.370 nan 0.000 0.493 84 I N -0.916 119.667 120.570 0.022 0.000 2.993 84 I HA 0.257 4.427 4.170 0.000 0.000 0.286 84 I C 1.389 177.521 176.117 0.024 0.000 1.215 84 I CA -0.105 61.208 61.300 0.022 0.000 1.393 84 I CB 1.030 39.045 38.000 0.025 0.000 1.371 84 I HN -0.024 nan 8.210 nan 0.000 0.602 85 G N 4.172 112.987 108.800 0.025 0.000 3.061 85 G HA2 -0.051 3.909 3.960 0.000 0.000 0.208 85 G HA3 -0.051 3.909 3.960 0.000 0.000 0.208 85 G C 0.645 175.566 174.900 0.036 0.000 1.175 85 G CA 0.136 45.252 45.100 0.027 0.000 0.812 85 G HN 0.903 nan 8.290 nan 0.000 0.523 86 C N -0.169 119.154 119.300 0.038 0.000 2.641 86 C HA 0.124 4.584 4.460 0.000 0.000 0.412 86 C C 1.871 176.902 174.990 0.068 0.000 1.312 86 C CA -0.652 58.401 59.018 0.059 0.000 1.838 86 C CB -0.345 27.425 27.740 0.050 0.000 2.682 86 C HN 0.569 nan 8.230 nan 0.000 0.627 87 Y N 3.786 124.073 120.300 -0.022 0.000 2.014 87 Y HA -0.136 4.414 4.550 -0.000 0.000 0.270 87 Y C 2.636 178.497 175.900 -0.064 0.000 1.145 87 Y CA 2.551 60.629 58.100 -0.036 0.000 1.106 87 Y CB -0.391 38.049 38.460 -0.032 0.000 0.968 87 Y HN 0.780 nan 8.280 nan 0.000 0.484 88 R N 0.116 120.628 120.500 0.021 0.000 2.211 88 R HA -0.178 4.162 4.340 0.000 0.000 0.240 88 R C 2.258 178.373 176.300 -0.308 0.000 1.144 88 R CA 0.766 56.778 56.100 -0.148 0.000 0.992 88 R CB -0.835 29.460 30.300 -0.009 0.000 0.869 88 R HN 0.613 nan 8.270 nan 0.000 0.462 89 G N 1.275 109.976 108.800 -0.166 0.000 2.616 89 G HA2 -0.226 3.734 3.960 0.000 0.000 0.215 89 G HA3 -0.226 3.734 3.960 0.000 0.000 0.215 89 G C 1.284 176.078 174.900 -0.176 0.000 1.284 89 G CA 0.490 45.525 45.100 -0.108 0.000 0.823 89 G HN 0.130 nan 8.290 nan 0.000 0.569 90 L N 0.049 121.181 121.223 -0.152 0.000 2.125 90 L HA -0.344 3.996 4.340 0.000 0.000 0.234 90 L C 3.046 179.802 176.870 -0.191 0.000 1.110 90 L CA 2.152 56.900 54.840 -0.152 0.000 0.832 90 L CB -0.598 41.355 42.059 -0.176 0.000 0.922 90 L HN 0.091 nan 8.230 nan 0.000 0.449 91 R N -0.710 119.577 120.500 -0.355 0.000 2.178 91 R HA -0.225 4.115 4.340 0.000 0.000 0.257 91 R C 2.121 178.330 176.300 -0.151 0.000 1.163 91 R CA 1.723 57.632 56.100 -0.318 0.000 0.981 91 R CB -1.303 28.724 30.300 -0.455 0.000 0.878 91 R HN 0.584 nan 8.270 nan 0.000 0.454 92 H N -0.851 118.160 119.070 -0.099 0.000 2.470 92 H HA 0.084 4.640 4.556 0.000 0.000 0.289 92 H C 2.094 177.393 175.328 -0.048 0.000 1.033 92 H CA 0.885 56.897 56.048 -0.059 0.000 1.331 92 H CB -0.037 29.698 29.762 -0.044 0.000 1.414 92 H HN 0.166 nan 8.280 nan 0.000 0.545 93 R N 0.516 121.052 120.500 0.061 0.000 2.093 93 R HA 0.022 4.362 4.340 0.000 0.000 0.224 93 R C 2.127 178.429 176.300 0.005 0.000 1.101 93 R CA 0.720 56.834 56.100 0.023 0.000 0.979 93 R CB 0.288 30.590 30.300 0.005 0.000 0.877 93 R HN 0.113 nan 8.270 nan 0.000 0.441 94 R N -1.467 119.023 120.500 -0.016 0.000 2.156 94 R HA 0.085 4.425 4.340 0.000 0.000 0.207 94 R C 0.406 176.701 176.300 -0.008 0.000 1.040 94 R CA 0.807 56.896 56.100 -0.019 0.000 1.013 94 R CB 0.713 30.990 30.300 -0.038 0.000 0.931 94 R HN 0.423 nan 8.270 nan 0.000 0.465 95 G N 0.605 109.405 108.800 -0.000 0.000 2.207 95 G HA2 -0.183 3.777 3.960 0.000 0.000 0.216 95 G HA3 -0.183 3.777 3.960 0.000 0.000 0.216 95 G C -0.395 174.517 174.900 0.020 0.000 1.053 95 G CA -0.330 44.790 45.100 0.033 0.000 0.764 95 G HN 0.042 nan 8.290 nan 0.000 0.495 96 L N 0.317 121.535 121.223 -0.009 0.000 2.492 96 L HA 0.746 5.086 4.340 0.000 0.000 0.263 96 L C -1.412 175.450 176.870 -0.013 0.000 1.062 96 L CA -2.492 52.340 54.840 -0.012 0.000 0.817 96 L CB 0.677 42.718 42.059 -0.029 0.000 1.441 96 L HN -0.021 nan 8.230 nan 0.000 0.493 97 P HA 0.113 nan 4.420 nan 0.000 0.272 97 P C -0.211 177.070 177.300 -0.032 0.000 1.240 97 P CA -0.065 63.034 63.100 -0.002 0.000 0.791 97 P CB 1.714 33.420 31.700 0.010 0.000 0.978 98 V N 1.213 121.115 119.914 -0.021 0.000 3.219 98 V HA 0.149 4.269 4.120 0.000 0.000 0.214 98 V C 2.039 178.137 176.094 0.006 0.000 1.433 98 V CA 0.389 62.654 62.300 -0.058 0.000 1.301 98 V CB -0.590 31.159 31.823 -0.122 0.000 1.160 98 V HN 0.393 nan 8.190 nan 0.000 0.505 99 R N 1.379 121.891 120.500 0.019 0.000 2.389 99 R HA 0.234 4.574 4.340 0.000 0.000 0.210 99 R C 0.773 177.092 176.300 0.031 0.000 1.157 99 R CA 0.758 56.875 56.100 0.028 0.000 1.169 99 R CB -0.696 29.619 30.300 0.025 0.000 1.004 99 R HN 0.614 nan 8.270 nan 0.000 0.482 100 G N 0.997 109.822 108.800 0.042 0.000 2.788 100 G HA2 -0.240 3.720 3.960 0.000 0.000 0.249 100 G HA3 -0.240 3.720 3.960 0.000 0.000 0.249 100 G C -0.692 174.229 174.900 0.035 0.000 1.008 100 G CA -0.259 44.872 45.100 0.051 0.000 1.220 100 G HN 0.397 nan 8.290 nan 0.000 0.506 101 Q N -0.588 119.233 119.800 0.035 0.000 3.111 101 Q HA 0.809 5.149 4.340 0.000 0.000 0.372 101 Q C 0.156 176.172 176.000 0.026 0.000 0.781 101 Q CA -0.849 54.969 55.803 0.025 0.000 0.866 101 Q CB 0.889 29.639 28.738 0.019 0.000 1.351 101 Q HN 0.852 nan 8.270 nan 0.000 0.453 102 R N -0.586 119.926 120.500 0.020 0.000 2.467 102 R HA 0.432 4.772 4.340 0.000 0.000 0.299 102 R C -0.216 176.093 176.300 0.015 0.000 1.120 102 R CA -0.237 55.873 56.100 0.017 0.000 0.940 102 R CB 0.622 30.930 30.300 0.013 0.000 1.161 102 R HN 0.668 nan 8.270 nan 0.000 0.506 103 T N -1.140 113.424 114.554 0.016 0.000 3.088 103 T HA -0.018 4.332 4.350 0.000 0.000 0.259 103 T C 1.518 176.224 174.700 0.011 0.000 1.122 103 T CA 0.151 62.259 62.100 0.013 0.000 1.095 103 T CB -0.058 68.818 68.868 0.014 0.000 0.930 103 T HN 0.583 nan 8.240 nan 0.000 0.508 104 R N 1.518 122.025 120.500 0.011 0.000 2.261 104 R HA -0.055 4.285 4.340 0.000 0.000 0.236 104 R C 0.247 176.552 176.300 0.007 0.000 1.141 104 R CA 1.428 57.533 56.100 0.008 0.000 1.001 104 R CB -0.283 30.022 30.300 0.008 0.000 0.866 104 R HN 0.611 nan 8.270 nan 0.000 0.468 105 T N -1.065 113.493 114.554 0.007 0.000 2.550 105 T HA 0.078 4.428 4.350 0.000 0.000 0.256 105 T C -0.850 173.854 174.700 0.006 0.000 0.866 105 T CA -0.824 61.280 62.100 0.006 0.000 1.163 105 T CB 0.032 68.903 68.868 0.006 0.000 1.460 105 T HN 0.208 nan 8.240 nan 0.000 0.498 106 N N 1.426 120.130 118.700 0.006 0.000 2.278 106 N HA 0.038 4.778 4.740 0.000 0.000 0.287 106 N C 0.574 176.088 175.510 0.007 0.000 1.374 106 N CA 0.288 53.342 53.050 0.006 0.000 1.007 106 N CB 0.208 38.699 38.487 0.005 0.000 1.428 106 N HN 0.729 nan 8.380 nan 0.000 0.489 107 A N 1.877 124.702 122.820 0.007 0.000 2.308 107 A HA 0.084 4.404 4.320 0.000 0.000 0.217 107 A C 2.135 179.724 177.584 0.009 0.000 1.216 107 A CA -0.197 51.845 52.037 0.008 0.000 0.864 107 A CB 0.013 19.018 19.000 0.008 0.000 0.902 107 A HN 0.392 nan 8.150 nan 0.000 0.499 108 R N 0.063 120.567 120.500 0.007 0.000 2.132 108 R HA -0.149 4.191 4.340 0.000 0.000 0.233 108 R C 2.350 178.654 176.300 0.008 0.000 1.125 108 R CA 2.248 58.352 56.100 0.007 0.000 0.914 108 R CB -1.475 28.828 30.300 0.005 0.000 0.845 108 R HN 0.490 nan 8.270 nan 0.000 0.431 109 T N -0.668 113.891 114.554 0.008 0.000 2.582 109 T HA -0.367 3.983 4.350 0.000 0.000 0.246 109 T C 1.937 176.644 174.700 0.012 0.000 1.236 109 T CA 2.773 64.879 62.100 0.009 0.000 1.125 109 T CB -0.312 68.562 68.868 0.010 0.000 0.837 109 T HN 0.390 nan 8.240 nan 0.000 0.458 110 R N -0.090 120.418 120.500 0.015 0.000 2.223 110 R HA 0.241 4.581 4.340 0.000 0.000 0.198 110 R C 2.609 178.919 176.300 0.016 0.000 0.984 110 R CA 0.495 56.606 56.100 0.019 0.000 1.018 110 R CB 0.013 30.330 30.300 0.028 0.000 0.945 110 R HN 0.332 nan 8.270 nan 0.000 0.479 111 K N -0.725 119.682 120.400 0.011 0.000 1.992 111 K HA 0.130 4.450 4.320 0.000 0.000 0.210 111 K C 0.764 177.368 176.600 0.007 0.000 1.036 111 K CA 1.532 57.824 56.287 0.008 0.000 0.946 111 K CB 0.041 32.545 32.500 0.007 0.000 0.742 111 K HN 0.303 nan 8.250 nan 0.000 0.442 112 G N -0.233 108.571 108.800 0.006 0.000 2.529 112 G HA2 0.268 4.228 3.960 0.000 0.000 0.238 112 G HA3 0.268 4.228 3.960 0.000 0.000 0.238 112 G C -2.932 171.971 174.900 0.004 0.000 1.207 112 G CA -0.661 44.441 45.100 0.004 0.000 0.928 112 G HN 0.051 nan 8.290 nan 0.000 0.495 113 P HA 0.508 nan 4.420 nan 0.000 0.281 113 P C -0.697 176.605 177.300 0.002 0.000 1.264 113 P CA -0.733 62.368 63.100 0.002 0.000 0.824 113 P CB 0.838 32.539 31.700 0.002 0.000 1.092 114 R N 1.554 122.055 120.500 0.002 0.000 2.399 114 R HA 0.075 4.415 4.340 0.000 0.000 0.324 114 R C 0.413 176.715 176.300 0.002 0.000 1.030 114 R CA 0.080 56.181 56.100 0.002 0.000 0.984 114 R CB 0.038 30.340 30.300 0.002 0.000 0.961 114 R HN 0.410 nan 8.270 nan 0.000 0.433 115 K N 2.739 123.140 120.400 0.002 0.000 2.281 115 K HA 0.226 4.546 4.320 0.000 0.000 0.272 115 K C -0.956 175.645 176.600 0.002 0.000 1.048 115 K CA -0.599 55.689 56.287 0.002 0.000 0.898 115 K CB 1.701 34.202 32.500 0.001 0.000 1.128 115 K HN 0.220 nan 8.250 nan 0.000 0.460 116 T N 2.405 116.960 114.554 0.001 0.000 2.837 116 T HA 0.369 4.719 4.350 0.000 0.000 0.285 116 T C 0.199 174.900 174.700 0.001 0.000 0.984 116 T CA -0.636 61.465 62.100 0.002 0.000 1.049 116 T CB 1.333 70.202 68.868 0.001 0.000 0.947 116 T HN 0.428 nan 8.240 nan 0.000 0.472 117 V N 0.915 120.830 119.914 0.002 0.000 3.113 117 V HA 0.894 5.014 4.120 0.000 0.000 0.316 117 V C 0.178 176.273 176.094 0.002 0.000 1.125 117 V CA -1.507 60.794 62.300 0.002 0.000 1.026 117 V CB 1.768 33.592 31.823 0.002 0.000 1.080 117 V HN 1.059 nan 8.190 nan 0.000 0.444 118 A N 0.553 123.374 122.820 0.001 0.000 2.303 118 A HA 0.837 5.157 4.320 0.000 0.000 0.317 118 A C 0.365 177.949 177.584 0.001 0.000 1.149 118 A CA 0.100 52.138 52.037 0.001 0.000 0.822 118 A CB 0.845 19.846 19.000 0.001 0.000 1.131 118 A HN 1.278 nan 8.150 nan 0.000 0.493 119 G N 0.412 109.212 108.800 0.001 0.000 2.477 119 G HA2 0.485 4.445 3.960 0.000 0.000 0.304 119 G HA3 0.485 4.445 3.960 0.000 0.000 0.304 119 G C -0.169 174.731 174.900 0.001 0.000 1.175 119 G CA -0.606 44.495 45.100 0.001 0.000 0.907 119 G HN 0.764 nan 8.290 nan 0.000 0.509 120 K N -0.081 120.319 120.400 0.001 0.000 2.126 120 K HA 0.211 4.531 4.320 0.000 0.000 0.257 120 K C 1.007 177.607 176.600 0.001 0.000 1.007 120 K CA -0.568 55.720 56.287 0.001 0.000 0.928 120 K CB 1.257 33.758 32.500 0.001 0.000 1.013 120 K HN 0.427 nan 8.250 nan 0.000 0.473 121 K N 1.461 121.861 120.400 0.001 0.000 1.991 121 K HA -0.063 4.257 4.320 0.000 0.000 0.208 121 K C 0.078 176.679 176.600 0.001 0.000 1.038 121 K CA 1.319 57.607 56.287 0.001 0.000 0.943 121 K CB -0.038 32.463 32.500 0.001 0.000 0.736 121 K HN 0.249 nan 8.250 nan 0.000 0.440 122 K N 1.011 121.412 120.400 0.001 0.000 2.165 122 K HA 0.140 4.460 4.320 0.000 0.000 0.270 122 K C -1.201 175.399 176.600 0.001 0.000 1.091 122 K CA 0.056 56.343 56.287 0.001 0.000 1.019 122 K CB 0.502 33.003 32.500 0.001 0.000 1.101 122 K HN 0.367 nan 8.250 nan 0.000 0.397 123 A N 2.931 125.752 122.820 0.001 0.000 2.609 123 A HA 0.268 4.588 4.320 0.000 0.000 0.305 123 A C -2.681 174.904 177.584 0.001 0.000 0.888 123 A CA -1.509 50.529 52.037 0.001 0.000 0.614 123 A CB -0.587 18.414 19.000 0.001 0.000 1.326 123 A HN 0.431 nan 8.150 nan 0.000 0.417 124 P HA 0.778 nan 4.420 nan 0.000 0.293 124 P C 0.582 177.883 177.300 0.001 0.000 1.298 124 P CA -0.095 63.005 63.100 0.001 0.000 0.757 124 P CB 0.310 32.010 31.700 0.001 0.000 1.262 125 R N -1.811 118.690 120.500 0.001 0.000 2.899 125 R HA 0.579 4.919 4.340 0.000 0.000 0.095 125 R C -0.639 175.662 176.300 0.001 0.000 0.792 125 R CA -0.733 55.367 56.100 0.001 0.000 0.613 125 R CB -0.226 30.075 30.300 0.001 0.000 0.531 125 R HN 0.152 nan 8.270 nan 0.000 0.341 126 K N 0.000 120.401 120.400 0.001 0.000 2.780 126 K HA 0.000 4.320 4.320 0.000 0.000 0.191 126 K CA 0.000 56.288 56.287 0.001 0.000 0.838 126 K CB 0.000 32.501 32.500 0.001 0.000 1.064 126 K HN 0.000 nan 8.250 nan 0.000 0.543