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 2qbg_1_M DATA FIRST_RESID 1 DATA SEQUENCE MLQPKRTKFR KMHKGRNRGL AQGTDVSFGS FGLKAVGRGR LTARQIEAAR DATA SEQUENCE RAMTRAVKRQ GKIWIRVFPD KPITEKPLAV RMGKGKGNVE YWVALIQPGK DATA SEQUENCE VLYEMDGVPE ELAREAFKLA AAKLPIKTTF VTKTVM 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.280 176.300 -0.034 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 L N 2.643 123.817 121.223 -0.081 0.000 2.811 2 L HA 0.496 4.836 4.340 -0.000 0.000 0.251 2 L C -1.295 175.377 176.870 -0.332 0.000 0.971 2 L CA 0.237 54.982 54.840 -0.159 0.000 0.990 2 L CB 1.037 43.004 42.059 -0.154 0.000 1.320 2 L HN 0.546 nan 8.230 nan 0.000 0.473 3 Q N 3.308 122.913 119.800 -0.325 0.000 2.544 3 Q HA 0.820 5.160 4.340 -0.000 0.000 0.291 3 Q C -2.757 173.027 176.000 -0.361 0.000 1.068 3 Q CA -2.205 53.259 55.803 -0.564 0.000 0.785 3 Q CB 1.654 29.920 28.738 -0.787 0.000 1.481 3 Q HN 0.373 nan 8.270 nan 0.000 0.430 4 P HA 0.046 nan 4.420 nan 0.000 0.268 4 P C -0.017 177.164 177.300 -0.198 0.000 1.204 4 P CA -0.298 62.702 63.100 -0.168 0.000 0.768 4 P CB 0.688 32.240 31.700 -0.247 0.000 0.842 5 K N 2.272 122.622 120.400 -0.084 0.000 2.288 5 K HA 0.031 4.351 4.320 -0.000 0.000 0.201 5 K C 0.484 177.051 176.600 -0.056 0.000 1.048 5 K CA 1.122 57.370 56.287 -0.065 0.000 0.956 5 K CB 0.257 32.734 32.500 -0.039 0.000 0.746 5 K HN 0.463 nan 8.250 nan 0.000 0.461 6 R N -0.676 119.790 120.500 -0.057 0.000 2.680 6 R HA 0.224 4.564 4.340 -0.000 0.000 0.269 6 R C -1.269 175.024 176.300 -0.012 0.000 1.026 6 R CA -0.396 55.686 56.100 -0.030 0.000 0.889 6 R CB 2.211 32.493 30.300 -0.030 0.000 1.241 6 R HN 0.017 nan 8.270 nan 0.000 0.463 7 T N -1.220 113.347 114.554 0.023 0.000 3.237 7 T HA 0.206 4.556 4.350 -0.000 0.000 0.319 7 T C 0.260 174.963 174.700 0.004 0.000 1.037 7 T CA -0.995 61.147 62.100 0.069 0.000 1.048 7 T CB 1.978 70.970 68.868 0.207 0.000 1.081 7 T HN 0.595 nan 8.240 nan 0.000 0.455 8 K N 0.959 121.319 120.400 -0.067 0.000 2.442 8 K HA 0.146 4.466 4.320 -0.000 0.000 0.198 8 K C -0.708 175.520 176.600 -0.620 0.000 1.044 8 K CA 1.086 57.178 56.287 -0.325 0.000 0.948 8 K CB -0.016 32.267 32.500 -0.362 0.000 0.762 8 K HN 0.573 nan 8.250 nan 0.000 0.472 9 F N -1.320 118.659 119.950 0.048 0.000 2.601 9 F HA 0.371 4.898 4.527 -0.000 0.000 0.309 9 F C 0.724 176.560 175.800 0.061 0.000 1.089 9 F CA -1.169 56.851 58.000 0.034 0.000 0.940 9 F CB 1.559 40.562 39.000 0.005 0.000 1.273 9 F HN -0.393 nan 8.300 nan 0.000 0.450 10 R N 0.941 121.587 120.500 0.242 0.000 2.075 10 R HA 0.105 4.445 4.340 -0.000 0.000 0.226 10 R C -0.247 176.088 176.300 0.057 0.000 1.114 10 R CA 0.945 57.128 56.100 0.139 0.000 0.972 10 R CB -0.029 30.324 30.300 0.089 0.000 0.869 10 R HN 0.571 nan 8.270 nan 0.000 0.437 11 K N -0.285 120.140 120.400 0.041 0.000 2.375 11 K HA 0.441 4.761 4.320 -0.000 0.000 0.249 11 K C -0.571 175.990 176.600 -0.066 0.000 0.942 11 K CA -0.366 55.891 56.287 -0.050 0.000 0.806 11 K CB 2.820 35.286 32.500 -0.056 0.000 1.227 11 K HN -0.157 nan 8.250 nan 0.000 0.430 12 M N 1.300 120.850 119.600 -0.083 0.000 2.598 12 M HA 0.323 4.803 4.480 -0.000 0.000 0.317 12 M C -0.549 175.741 176.300 -0.016 0.000 1.179 12 M CA -0.688 54.561 55.300 -0.085 0.000 0.936 12 M CB 1.595 34.178 32.600 -0.029 0.000 1.713 12 M HN 0.638 nan 8.290 nan 0.000 0.460 13 H N 1.202 120.234 119.070 -0.063 0.000 2.757 13 H HA 0.015 4.571 4.556 -0.000 0.000 0.370 13 H C 0.743 176.043 175.328 -0.046 0.000 1.172 13 H CA -0.052 55.961 56.048 -0.058 0.000 1.426 13 H CB 1.113 30.843 29.762 -0.053 0.000 1.438 13 H HN 0.624 nan 8.280 nan 0.000 0.612 14 K N 2.173 122.617 120.400 0.074 0.000 2.001 14 K HA -0.162 4.158 4.320 -0.000 0.000 0.214 14 K C 1.062 177.680 176.600 0.031 0.000 1.050 14 K CA 1.298 57.596 56.287 0.020 0.000 0.934 14 K CB -0.448 32.044 32.500 -0.014 0.000 0.718 14 K HN 0.936 nan 8.250 nan 0.000 0.443 15 G N 0.870 109.689 108.800 0.032 0.000 2.575 15 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.267 15 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.267 15 G C -0.686 174.226 174.900 0.020 0.000 1.264 15 G CA 0.601 45.721 45.100 0.032 0.000 0.935 15 G HN 0.643 nan 8.290 nan 0.000 0.568 16 R N -1.570 118.945 120.500 0.024 0.000 2.829 16 R HA 0.426 4.766 4.340 -0.000 0.000 0.284 16 R C -0.704 175.610 176.300 0.023 0.000 1.006 16 R CA -0.710 55.402 56.100 0.020 0.000 0.844 16 R CB 0.193 30.500 30.300 0.013 0.000 1.309 16 R HN 0.632 nan 8.270 nan 0.000 0.494 17 N N -0.415 118.298 118.700 0.022 0.000 2.448 17 N HA 0.457 5.197 4.740 -0.000 0.000 0.274 17 N C -0.291 175.229 175.510 0.017 0.000 1.239 17 N CA -0.817 52.246 53.050 0.021 0.000 0.982 17 N CB 0.633 39.134 38.487 0.022 0.000 1.199 17 N HN 0.355 nan 8.380 nan 0.000 0.576 18 R N 0.209 120.718 120.500 0.016 0.000 2.481 18 R HA 0.253 4.593 4.340 -0.000 0.000 0.396 18 R C -0.239 176.068 176.300 0.011 0.000 0.950 18 R CA -0.243 55.864 56.100 0.012 0.000 1.095 18 R CB -0.044 30.263 30.300 0.011 0.000 1.472 18 R HN 0.912 nan 8.270 nan 0.000 0.628 19 G N 1.558 110.365 108.800 0.012 0.000 2.977 19 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.308 19 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.308 19 G C -0.186 174.719 174.900 0.008 0.000 1.491 19 G CA -0.244 44.862 45.100 0.010 0.000 0.971 19 G HN 0.288 nan 8.290 nan 0.000 0.557 20 L N -2.366 118.860 121.223 0.006 0.000 3.181 20 L HA -0.037 4.303 4.340 -0.000 0.000 0.603 20 L C 1.361 178.232 176.870 0.003 0.000 1.006 20 L CA 1.162 56.003 54.840 0.003 0.000 1.280 20 L CB -2.542 39.518 42.059 0.002 0.000 1.439 20 L HN 2.276 nan 8.230 nan 0.000 0.722 21 A N 4.321 127.141 122.820 0.001 0.000 2.599 21 A HA 0.633 4.953 4.320 -0.000 0.000 0.257 21 A C 1.171 178.754 177.584 -0.001 0.000 1.641 21 A CA 0.383 52.421 52.037 0.002 0.000 0.842 21 A CB 0.303 19.302 19.000 -0.001 0.000 1.599 21 A HN 0.715 nan 8.150 nan 0.000 0.585 22 Q N -1.084 118.715 119.800 -0.001 0.000 2.548 22 Q HA 0.134 4.474 4.340 -0.000 0.000 0.230 22 Q C 1.251 177.245 176.000 -0.009 0.000 0.899 22 Q CA 0.930 56.731 55.803 -0.004 0.000 0.936 22 Q CB -0.812 27.927 28.738 0.002 0.000 1.114 22 Q HN 0.780 nan 8.270 nan 0.000 0.606 23 G N 1.948 110.745 108.800 -0.005 0.000 2.852 23 G HA2 0.198 4.158 3.960 -0.000 0.000 0.280 23 G HA3 0.198 4.158 3.960 -0.000 0.000 0.280 23 G C 0.431 175.317 174.900 -0.024 0.000 0.731 23 G CA 0.173 45.268 45.100 -0.008 0.000 2.037 23 G HN 0.083 nan 8.290 nan 0.000 0.560 24 T N 1.566 116.102 114.554 -0.030 0.000 2.643 24 T HA -0.044 4.306 4.350 -0.000 0.000 0.256 24 T C 0.870 175.540 174.700 -0.050 0.000 1.061 24 T CA 1.450 63.529 62.100 -0.036 0.000 1.163 24 T CB -0.149 68.700 68.868 -0.033 0.000 0.865 24 T HN 0.683 nan 8.240 nan 0.000 0.407 25 D N 1.625 121.988 120.400 -0.062 0.000 2.217 25 D HA 0.462 5.102 4.640 -0.000 0.000 0.248 25 D C -0.031 176.209 176.300 -0.100 0.000 1.008 25 D CA -0.938 53.013 54.000 -0.082 0.000 0.914 25 D CB 0.960 41.711 40.800 -0.083 0.000 1.182 25 D HN 0.266 nan 8.370 nan 0.000 0.451 26 V N -0.085 119.757 119.914 -0.121 0.000 2.872 26 V HA 0.324 4.444 4.120 -0.000 0.000 0.307 26 V C 0.063 176.030 176.094 -0.213 0.000 1.072 26 V CA 0.037 62.252 62.300 -0.141 0.000 1.148 26 V CB 1.066 32.793 31.823 -0.160 0.000 0.954 26 V HN 0.719 nan 8.190 nan 0.000 0.490 27 S N 2.985 118.509 115.700 -0.294 0.000 3.041 27 S HA 0.503 4.973 4.470 -0.000 0.000 0.250 27 S C -0.277 173.686 174.600 -1.062 0.000 0.898 27 S CA -0.094 57.764 58.200 -0.569 0.000 1.100 27 S CB -0.195 62.653 63.200 -0.587 0.000 1.149 27 S HN 0.816 nan 8.310 nan 0.000 0.540 28 F N 0.323 119.942 119.950 -0.551 0.000 2.592 28 F HA 0.399 4.926 4.527 0.000 0.000 0.357 28 F C 1.755 176.791 175.800 -1.272 0.000 0.808 28 F CA 0.161 57.563 58.000 -0.996 0.000 1.020 28 F CB -0.181 37.896 39.000 -1.539 0.000 0.951 28 F HN 0.347 nan 8.300 nan 0.000 0.642 29 G N -0.283 108.106 108.800 -0.686 0.000 2.727 29 G HA2 0.409 4.369 3.960 -0.000 0.000 0.212 29 G HA3 0.409 4.369 3.960 -0.000 0.000 0.212 29 G C 0.518 175.286 174.900 -0.221 0.000 2.076 29 G CA 0.686 45.614 45.100 -0.287 0.000 0.744 29 G HN 0.358 nan 8.290 nan 0.000 0.775 30 S N -1.908 113.623 115.700 -0.281 0.000 3.172 30 S HA 0.273 4.742 4.470 -0.000 0.000 0.150 30 S C 0.036 174.095 174.600 -0.903 0.000 0.815 30 S CA -0.157 57.674 58.200 -0.614 0.000 1.474 30 S CB -0.765 61.964 63.200 -0.785 0.000 1.136 30 S HN 0.322 nan 8.310 nan 0.000 0.638 31 F N 1.642 121.618 119.950 0.044 0.000 1.974 31 F HA 0.707 5.234 4.527 -0.000 0.000 0.217 31 F C 1.352 176.985 175.800 -0.278 0.000 1.278 31 F CA 0.251 58.183 58.000 -0.113 0.000 1.241 31 F CB -0.551 38.614 39.000 0.274 0.000 1.985 31 F HN 0.542 nan 8.300 nan 0.000 0.120 32 G N 1.455 110.279 108.800 0.040 0.000 2.829 32 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.628 32 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.628 32 G C -1.353 173.021 174.900 -0.877 0.000 1.412 32 G CA -0.731 44.038 45.100 -0.551 0.000 0.864 32 G HN 0.470 nan 8.290 nan 0.000 0.544 33 L N 0.059 120.893 121.223 -0.648 0.000 2.334 33 L HA 0.706 5.046 4.340 -0.000 0.000 0.275 33 L C 0.462 177.238 176.870 -0.157 0.000 1.036 33 L CA -0.996 53.644 54.840 -0.334 0.000 0.807 33 L CB 1.813 43.804 42.059 -0.113 0.000 1.231 33 L HN 0.729 nan 8.230 nan 0.000 0.438 34 K N 1.091 121.439 120.400 -0.087 0.000 2.185 34 K HA 0.638 4.958 4.320 -0.000 0.000 0.240 34 K C 0.203 176.794 176.600 -0.015 0.000 0.983 34 K CA 0.090 56.346 56.287 -0.052 0.000 0.873 34 K CB 1.787 34.264 32.500 -0.038 0.000 1.118 34 K HN 0.531 nan 8.250 nan 0.000 0.441 35 A N 1.192 124.004 122.820 -0.013 0.000 1.822 35 A HA 0.038 4.358 4.320 -0.000 0.000 0.214 35 A C 0.934 178.526 177.584 0.014 0.000 1.245 35 A CA 2.161 54.198 52.037 0.001 0.000 0.608 35 A CB -0.817 18.182 19.000 -0.003 0.000 0.896 35 A HN 0.904 nan 8.150 nan 0.000 0.457 36 V N -2.679 117.242 119.914 0.012 0.000 0.397 36 V HA -0.213 3.907 4.120 -0.000 0.000 0.085 36 V C 0.907 177.012 176.094 0.018 0.000 2.807 36 V CA 1.464 63.775 62.300 0.018 0.000 3.837 36 V CB -1.857 29.982 31.823 0.027 0.000 1.112 36 V HN 1.555 nan 8.190 nan 0.000 1.157 37 G N -0.272 108.539 108.800 0.019 0.000 2.619 37 G HA2 0.696 4.656 3.960 -0.000 0.000 0.296 37 G HA3 0.696 4.656 3.960 -0.000 0.000 0.296 37 G C -0.814 174.096 174.900 0.018 0.000 1.334 37 G CA -0.479 44.633 45.100 0.019 0.000 0.934 37 G HN 0.642 nan 8.290 nan 0.000 0.476 38 R N 0.057 120.567 120.500 0.017 0.000 2.349 38 R HA 0.819 5.159 4.340 -0.000 0.000 0.299 38 R C 0.273 176.586 176.300 0.021 0.000 1.027 38 R CA -0.154 55.957 56.100 0.018 0.000 0.958 38 R CB 1.582 31.892 30.300 0.017 0.000 1.047 38 R HN 0.908 nan 8.270 nan 0.000 0.468 39 G N 1.786 110.601 108.800 0.024 0.000 2.529 39 G HA2 0.452 4.412 3.960 -0.000 0.000 0.238 39 G HA3 0.452 4.412 3.960 -0.000 0.000 0.238 39 G C -1.607 173.314 174.900 0.035 0.000 1.207 39 G CA -1.189 43.928 45.100 0.028 0.000 0.928 39 G HN 0.722 nan 8.290 nan 0.000 0.495 40 R N -0.618 119.906 120.500 0.039 0.000 2.563 40 R HA 0.552 4.892 4.340 -0.000 0.000 0.262 40 R C -1.450 174.879 176.300 0.048 0.000 1.128 40 R CA -0.865 55.266 56.100 0.052 0.000 0.969 40 R CB 0.948 31.290 30.300 0.069 0.000 1.251 40 R HN 0.445 nan 8.270 nan 0.000 0.442 41 L N 2.543 123.795 121.223 0.049 0.000 2.275 41 L HA 0.376 4.716 4.340 -0.000 0.000 0.288 41 L C 1.288 178.189 176.870 0.051 0.000 1.046 41 L CA -0.916 53.948 54.840 0.039 0.000 0.805 41 L CB 1.822 43.901 42.059 0.033 0.000 1.193 41 L HN 0.967 nan 8.230 nan 0.000 0.426 42 T N -0.418 114.143 114.554 0.012 0.000 3.427 42 T HA 0.026 4.376 4.350 -0.000 0.000 0.256 42 T C 1.355 176.088 174.700 0.054 0.000 1.172 42 T CA 0.498 62.595 62.100 -0.005 0.000 1.018 42 T CB -0.115 68.626 68.868 -0.211 0.000 0.981 42 T HN 0.931 nan 8.240 nan 0.000 0.555 43 A N 1.387 124.233 122.820 0.044 0.000 3.925 43 A HA -0.377 3.943 4.320 -0.000 0.000 0.247 43 A C 1.771 179.362 177.584 0.012 0.000 0.630 43 A CA 2.089 54.132 52.037 0.010 0.000 1.174 43 A CB -2.215 16.800 19.000 0.025 0.000 1.222 43 A HN 0.618 nan 8.150 nan 0.000 0.676 44 R N -0.327 120.184 120.500 0.017 0.000 2.200 44 R HA 0.036 4.376 4.340 -0.000 0.000 0.208 44 R C 2.201 178.507 176.300 0.011 0.000 1.033 44 R CA 1.463 57.568 56.100 0.009 0.000 1.000 44 R CB -0.213 30.083 30.300 -0.007 0.000 0.906 44 R HN 0.816 nan 8.270 nan 0.000 0.462 45 Q N 0.489 120.297 119.800 0.013 0.000 2.096 45 Q HA -0.086 4.254 4.340 -0.000 0.000 0.197 45 Q C 2.231 178.278 176.000 0.078 0.000 0.964 45 Q CA 1.622 57.444 55.803 0.031 0.000 0.838 45 Q CB -0.209 28.544 28.738 0.026 0.000 0.906 45 Q HN 0.490 nan 8.270 nan 0.000 0.444 46 I N -1.029 119.602 120.570 0.101 0.000 2.335 46 I HA -0.227 3.943 4.170 -0.000 0.000 0.251 46 I C 2.071 178.300 176.117 0.186 0.000 1.129 46 I CA 1.537 62.958 61.300 0.202 0.000 1.402 46 I CB -0.163 37.914 38.000 0.128 0.000 1.069 46 I HN 0.118 nan 8.210 nan 0.000 0.424 47 E N 1.520 121.775 120.200 0.091 0.000 2.086 47 E HA -0.053 4.297 4.350 -0.000 0.000 0.190 47 E C 2.386 179.005 176.600 0.033 0.000 0.975 47 E CA 1.183 57.618 56.400 0.058 0.000 0.813 47 E CB 0.041 29.759 29.700 0.030 0.000 0.768 47 E HN 0.629 nan 8.360 nan 0.000 0.457 48 A N 1.166 124.003 122.820 0.028 0.000 1.978 48 A HA -0.118 4.202 4.320 -0.000 0.000 0.220 48 A C 2.301 179.887 177.584 0.002 0.000 1.170 48 A CA 1.961 54.005 52.037 0.011 0.000 0.636 48 A CB -0.389 18.617 19.000 0.010 0.000 0.810 48 A HN 0.287 nan 8.150 nan 0.000 0.448 49 A N -0.614 122.213 122.820 0.012 0.000 1.898 49 A HA -0.018 4.302 4.320 -0.000 0.000 0.214 49 A C 2.207 179.722 177.584 -0.115 0.000 1.183 49 A CA 1.283 53.300 52.037 -0.034 0.000 0.622 49 A CB -0.465 18.535 19.000 0.001 0.000 0.824 49 A HN 0.519 nan 8.150 nan 0.000 0.444 50 R N -0.052 120.389 120.500 -0.099 0.000 2.094 50 R HA -0.187 4.153 4.340 -0.000 0.000 0.239 50 R C 2.379 178.633 176.300 -0.076 0.000 1.137 50 R CA 1.892 57.925 56.100 -0.112 0.000 0.943 50 R CB -0.309 29.998 30.300 0.013 0.000 0.850 50 R HN 0.524 nan 8.270 nan 0.000 0.433 51 R N -0.196 120.279 120.500 -0.042 0.000 2.096 51 R HA -0.150 4.190 4.340 -0.000 0.000 0.240 51 R C 2.373 178.644 176.300 -0.048 0.000 1.139 51 R CA 1.639 57.717 56.100 -0.037 0.000 0.952 51 R CB -0.474 29.812 30.300 -0.022 0.000 0.854 51 R HN 0.312 nan 8.270 nan 0.000 0.436 52 A N 1.044 123.834 122.820 -0.051 0.000 1.933 52 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 52 A C 2.144 179.684 177.584 -0.073 0.000 1.175 52 A CA 1.299 53.305 52.037 -0.052 0.000 0.628 52 A CB -0.428 18.548 19.000 -0.040 0.000 0.814 52 A HN 0.314 nan 8.150 nan 0.000 0.444 53 M N -0.823 118.719 119.600 -0.097 0.000 2.066 53 M HA -0.146 4.334 4.480 -0.000 0.000 0.259 53 M C 2.242 178.472 176.300 -0.118 0.000 1.074 53 M CA 2.336 57.560 55.300 -0.126 0.000 1.114 53 M CB -0.464 32.040 32.600 -0.160 0.000 1.306 53 M HN 0.415 nan 8.290 nan 0.000 0.411 54 T N 0.364 114.863 114.554 -0.092 0.000 2.555 54 T HA -0.233 4.117 4.350 -0.000 0.000 0.264 54 T C 1.188 175.844 174.700 -0.073 0.000 1.083 54 T CA 1.424 63.478 62.100 -0.077 0.000 1.179 54 T CB -0.475 68.358 68.868 -0.058 0.000 0.863 54 T HN 0.401 nan 8.240 nan 0.000 0.412 55 R N 1.413 121.877 120.500 -0.061 0.000 3.491 55 R HA 0.250 4.590 4.340 -0.000 0.000 0.186 55 R C 0.302 176.565 176.300 -0.063 0.000 1.737 55 R CA 0.512 56.579 56.100 -0.054 0.000 1.218 55 R CB -0.648 29.626 30.300 -0.043 0.000 1.301 55 R HN 0.441 nan 8.270 nan 0.000 0.703 56 A N 1.372 124.147 122.820 -0.075 0.000 1.790 56 A HA -0.022 4.298 4.320 -0.000 0.000 0.174 56 A C 0.827 178.352 177.584 -0.097 0.000 2.050 56 A CA -0.086 51.899 52.037 -0.086 0.000 1.622 56 A CB 0.149 19.087 19.000 -0.104 0.000 1.619 56 A HN 0.262 nan 8.150 nan 0.000 0.280 57 V N 0.696 120.546 119.914 -0.106 0.000 3.573 57 V HA 0.054 4.174 4.120 -0.000 0.000 0.270 57 V C 1.501 177.553 176.094 -0.070 0.000 1.221 57 V CA 1.692 63.930 62.300 -0.103 0.000 1.163 57 V CB -0.287 31.469 31.823 -0.112 0.000 0.847 57 V HN 0.575 nan 8.190 nan 0.000 0.468 58 K N -0.177 120.186 120.400 -0.062 0.000 8.623 58 K HA -0.312 4.008 4.320 -0.000 0.000 0.494 58 K C 1.719 178.294 176.600 -0.042 0.000 0.366 58 K CA 2.637 58.896 56.287 -0.047 0.000 1.954 58 K CB -0.878 31.598 32.500 -0.040 0.000 0.699 58 K HN 0.509 nan 8.250 nan 0.000 0.968 59 R N 0.085 120.561 120.500 -0.041 0.000 2.305 59 R HA -0.047 4.293 4.340 -0.000 0.000 0.040 59 R C -1.051 175.231 176.300 -0.031 0.000 0.818 59 R CA 0.727 56.805 56.100 -0.036 0.000 3.145 59 R CB -0.338 29.946 30.300 -0.028 0.000 1.118 59 R HN 0.427 nan 8.270 nan 0.000 0.538 60 Q N 2.834 122.620 119.800 -0.022 0.000 2.310 60 Q HA 0.365 4.705 4.340 -0.000 0.000 0.315 60 Q C 0.411 176.411 176.000 0.001 0.000 1.081 60 Q CA 1.324 57.123 55.803 -0.007 0.000 0.981 60 Q CB 0.358 29.095 28.738 -0.002 0.000 1.184 60 Q HN 0.541 nan 8.270 nan 0.000 0.389 61 G N 1.225 110.039 108.800 0.023 0.000 2.757 61 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.638 61 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.638 61 G C -1.297 173.600 174.900 -0.005 0.000 1.344 61 G CA -0.121 45.010 45.100 0.051 0.000 0.855 61 G HN 0.890 nan 8.290 nan 0.000 0.537 62 K N -1.052 119.340 120.400 -0.013 0.000 2.350 62 K HA 0.832 5.152 4.320 -0.000 0.000 0.241 62 K C -0.782 175.625 176.600 -0.322 0.000 0.994 62 K CA -1.049 55.084 56.287 -0.256 0.000 0.839 62 K CB 1.325 33.577 32.500 -0.412 0.000 1.244 62 K HN 0.559 nan 8.250 nan 0.000 0.443 63 I N 0.478 120.713 120.570 -0.559 0.000 2.934 63 I HA 0.514 4.684 4.170 -0.000 0.000 0.306 63 I C -1.083 174.739 176.117 -0.492 0.000 1.110 63 I CA -0.512 60.642 61.300 -0.243 0.000 1.019 63 I CB 1.634 39.624 38.000 -0.016 0.000 1.227 63 I HN 0.515 nan 8.210 nan 0.000 0.434 64 W N 3.807 125.218 121.300 0.185 0.000 3.031 64 W HA 0.652 5.312 4.660 0.000 0.000 0.337 64 W C -1.086 175.517 176.519 0.140 0.000 1.187 64 W CA -0.504 56.894 57.345 0.088 0.000 1.166 64 W CB 1.928 31.390 29.460 0.003 0.000 1.437 64 W HN 0.165 nan 8.180 nan 0.000 0.551 65 I N 3.139 123.855 120.570 0.244 0.000 2.641 65 I HA 0.189 4.359 4.170 -0.000 0.000 0.275 65 I C 1.120 177.241 176.117 0.007 0.000 1.129 65 I CA -0.603 60.745 61.300 0.080 0.000 1.094 65 I CB 1.113 39.184 38.000 0.117 0.000 1.232 65 I HN 0.272 nan 8.210 nan 0.000 0.503 66 R N 2.745 123.220 120.500 -0.042 0.000 2.323 66 R HA 0.066 4.406 4.340 -0.000 0.000 0.198 66 R C 0.468 176.754 176.300 -0.023 0.000 0.988 66 R CA 0.417 56.499 56.100 -0.029 0.000 1.041 66 R CB -0.469 29.825 30.300 -0.010 0.000 0.926 66 R HN 0.480 nan 8.270 nan 0.000 0.476 67 V N -2.143 117.734 119.914 -0.061 0.000 2.630 67 V HA 0.680 4.800 4.120 -0.000 0.000 0.305 67 V C -0.673 175.491 176.094 0.116 0.000 1.046 67 V CA -1.104 61.187 62.300 -0.014 0.000 0.934 67 V CB 1.601 33.352 31.823 -0.120 0.000 1.003 67 V HN -0.052 nan 8.190 nan 0.000 0.451 68 F N 5.139 125.071 119.950 -0.031 0.000 2.601 68 F HA 0.739 5.266 4.527 -0.000 0.000 0.309 68 F C -2.092 173.727 175.800 0.032 0.000 1.089 68 F CA -1.719 56.276 58.000 -0.009 0.000 0.940 68 F CB 2.922 41.911 39.000 -0.019 0.000 1.273 68 F HN 0.484 nan 8.300 nan 0.000 0.450 69 P HA -0.125 nan 4.420 nan 0.000 0.206 69 P C 0.341 177.753 177.300 0.188 0.000 1.209 69 P CA 2.468 65.528 63.100 -0.067 0.000 0.923 69 P CB 0.095 31.697 31.700 -0.162 0.000 0.761 70 D N -1.716 118.813 120.400 0.215 0.000 2.729 70 D HA -0.254 4.386 4.640 -0.000 0.000 0.190 70 D C 0.252 176.894 176.300 0.571 0.000 1.089 70 D CA 2.040 56.261 54.000 0.369 0.000 1.041 70 D CB -1.947 39.082 40.800 0.382 0.000 1.112 70 D HN 0.366 nan 8.370 nan 0.000 0.413 71 K N 0.322 121.026 120.400 0.508 0.000 2.234 71 K HA 0.369 4.689 4.320 -0.000 0.000 0.277 71 K C -2.031 174.634 176.600 0.108 0.000 1.038 71 K CA -2.118 54.355 56.287 0.310 0.000 0.888 71 K CB 1.577 34.175 32.500 0.164 0.000 1.091 71 K HN -0.180 nan 8.250 nan 0.000 0.467 72 P HA -0.164 nan 4.420 nan 0.000 0.202 72 P C -0.602 176.253 177.300 -0.740 0.000 1.149 72 P CA 0.601 63.089 63.100 -1.020 0.000 0.931 72 P CB 0.066 31.373 31.700 -0.655 0.000 0.762 73 I N -1.950 118.326 120.570 -0.489 0.000 7.505 73 I HA -0.127 4.043 4.170 -0.000 0.000 0.126 73 I C 0.317 176.069 176.117 -0.608 0.000 1.841 73 I CA 0.293 61.308 61.300 -0.475 0.000 2.037 73 I CB -2.497 35.187 38.000 -0.527 0.000 3.664 73 I HN 0.217 nan 8.210 nan 0.000 0.169 74 T N 3.480 117.807 114.554 -0.377 0.000 2.849 74 T HA 0.825 5.175 4.350 -0.000 0.000 0.276 74 T C -0.018 174.548 174.700 -0.224 0.000 0.971 74 T CA -0.623 61.295 62.100 -0.304 0.000 0.949 74 T CB 2.931 71.686 68.868 -0.190 0.000 1.093 74 T HN 0.519 nan 8.240 nan 0.000 0.545 75 E N -0.272 119.842 120.200 -0.143 0.000 2.352 75 E HA 0.333 4.683 4.350 -0.000 0.000 0.280 75 E C -1.358 175.215 176.600 -0.044 0.000 0.930 75 E CA -0.837 55.523 56.400 -0.066 0.000 0.765 75 E CB 2.911 32.597 29.700 -0.023 0.000 1.219 75 E HN 0.556 nan 8.360 nan 0.000 0.434 76 K N 2.326 122.711 120.400 -0.025 0.000 2.185 76 K HA 0.405 4.725 4.320 -0.000 0.000 0.269 76 K C -2.300 174.296 176.600 -0.008 0.000 0.987 76 K CA -1.726 54.550 56.287 -0.018 0.000 0.865 76 K CB 0.899 33.389 32.500 -0.017 0.000 1.090 76 K HN 0.182 nan 8.250 nan 0.000 0.450 77 P HA -0.153 nan 4.420 nan 0.000 0.272 77 P C 0.561 177.862 177.300 0.001 0.000 1.225 77 P CA -0.093 63.006 63.100 -0.001 0.000 0.800 77 P CB 0.541 32.239 31.700 -0.002 0.000 0.894 78 L N 0.680 121.905 121.223 0.003 0.000 1.848 78 L HA -0.014 4.326 4.340 -0.000 0.000 0.225 78 L C 1.035 177.906 176.870 0.002 0.000 1.106 78 L CA 0.922 55.764 54.840 0.003 0.000 0.906 78 L CB -0.911 41.151 42.059 0.005 0.000 0.914 78 L HN 0.355 nan 8.230 nan 0.000 0.476 79 A N 0.439 123.260 122.820 0.002 0.000 2.898 79 A HA 0.346 4.666 4.320 -0.000 0.000 0.288 79 A C -0.536 177.048 177.584 -0.000 0.000 1.771 79 A CA 0.466 52.504 52.037 0.001 0.000 1.383 79 A CB -0.908 18.093 19.000 0.001 0.000 1.028 79 A HN 0.246 nan 8.150 nan 0.000 0.595 80 V N 3.230 123.143 119.914 -0.001 0.000 2.817 80 V HA 0.549 4.669 4.120 -0.000 0.000 0.303 80 V C 0.045 176.137 176.094 -0.004 0.000 1.151 80 V CA -0.969 61.329 62.300 -0.002 0.000 0.929 80 V CB 1.661 33.482 31.823 -0.003 0.000 1.030 80 V HN 0.932 nan 8.190 nan 0.000 0.427 81 R N 4.455 124.952 120.500 -0.004 0.000 2.924 81 R HA 0.274 4.614 4.340 -0.000 0.000 0.272 81 R C 0.361 176.657 176.300 -0.006 0.000 1.012 81 R CA 0.532 56.629 56.100 -0.005 0.000 1.171 81 R CB 0.255 30.552 30.300 -0.004 0.000 1.086 81 R HN 0.784 nan 8.270 nan 0.000 0.489 82 M N 0.444 120.040 119.600 -0.007 0.000 2.471 82 M HA 0.238 4.718 4.480 -0.000 0.000 0.309 82 M C 0.341 176.635 176.300 -0.010 0.000 1.186 82 M CA 0.012 55.306 55.300 -0.009 0.000 1.008 82 M CB 1.443 34.038 32.600 -0.010 0.000 1.551 82 M HN 0.831 nan 8.290 nan 0.000 0.477 83 G N 2.720 111.513 108.800 -0.013 0.000 2.274 83 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.251 83 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.251 83 G C 0.003 174.896 174.900 -0.010 0.000 0.836 83 G CA 0.113 45.205 45.100 -0.013 0.000 1.246 83 G HN 0.635 nan 8.290 nan 0.000 0.355 84 K N 0.596 120.990 120.400 -0.010 0.000 2.932 84 K HA 0.472 4.792 4.320 -0.000 0.000 0.194 84 K C 0.675 177.270 176.600 -0.007 0.000 1.132 84 K CA 0.252 56.534 56.287 -0.008 0.000 1.071 84 K CB 0.690 33.186 32.500 -0.007 0.000 0.727 84 K HN 2.113 nan 8.250 nan 0.000 0.441 85 G N 1.694 110.489 108.800 -0.009 0.000 2.617 85 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.686 85 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.686 85 G C -0.956 173.937 174.900 -0.013 0.000 1.214 85 G CA -0.946 44.149 45.100 -0.008 0.000 0.796 85 G HN 0.147 nan 8.290 nan 0.000 0.654 86 K N 0.514 120.907 120.400 -0.013 0.000 2.414 86 K HA 0.514 4.834 4.320 -0.000 0.000 0.272 86 K C 1.528 178.109 176.600 -0.032 0.000 0.993 86 K CA 0.547 56.821 56.287 -0.022 0.000 0.964 86 K CB 0.204 32.694 32.500 -0.018 0.000 0.925 86 K HN 1.243 nan 8.250 nan 0.000 0.487 87 G N 2.542 111.315 108.800 -0.044 0.000 2.518 87 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.284 87 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.284 87 G C -0.700 174.160 174.900 -0.066 0.000 1.362 87 G CA -0.466 44.602 45.100 -0.053 0.000 1.065 87 G HN 0.837 nan 8.290 nan 0.000 0.561 88 N N -1.251 117.403 118.700 -0.076 0.000 2.361 88 N HA 0.394 5.134 4.740 -0.000 0.000 0.302 88 N C -0.190 175.233 175.510 -0.146 0.000 1.074 88 N CA -0.861 52.138 53.050 -0.085 0.000 0.850 88 N CB 2.424 40.881 38.487 -0.050 0.000 1.228 88 N HN 0.432 nan 8.380 nan 0.000 0.491 89 V N 0.315 120.119 119.914 -0.183 0.000 2.442 89 V HA 0.037 4.157 4.120 -0.000 0.000 0.272 89 V C 0.880 176.824 176.094 -0.250 0.000 0.989 89 V CA 0.254 62.364 62.300 -0.317 0.000 1.123 89 V CB 0.285 31.888 31.823 -0.367 0.000 1.008 89 V HN 0.743 nan 8.190 nan 0.000 0.469 90 E N 3.811 123.833 120.200 -0.297 0.000 2.075 90 E HA 0.179 4.529 4.350 -0.000 0.000 0.190 90 E C 0.463 177.057 176.600 -0.010 0.000 0.969 90 E CA 1.475 57.807 56.400 -0.112 0.000 0.815 90 E CB 0.124 29.809 29.700 -0.025 0.000 0.776 90 E HN 0.992 nan 8.360 nan 0.000 0.457 91 Y N -4.187 116.028 120.300 -0.140 0.000 2.965 91 Y HA 0.663 5.213 4.550 -0.000 0.000 0.310 91 Y C -1.325 174.430 175.900 -0.241 0.000 1.480 91 Y CA -1.834 56.230 58.100 -0.061 0.000 1.094 91 Y CB 0.575 39.038 38.460 0.005 0.000 1.377 91 Y HN -0.225 nan 8.280 nan 0.000 0.514 92 W N 0.895 122.348 121.300 0.254 0.000 2.756 92 W HA 0.669 5.329 4.660 -0.000 0.000 0.333 92 W C -1.249 175.377 176.519 0.179 0.000 1.025 92 W CA -0.808 56.604 57.345 0.111 0.000 1.246 92 W CB 2.034 31.504 29.460 0.017 0.000 1.358 92 W HN 0.489 nan 8.180 nan 0.000 0.444 93 V N 3.017 123.130 119.914 0.331 0.000 2.973 93 V HA 0.850 4.970 4.120 -0.000 0.000 0.314 93 V C -0.345 175.856 176.094 0.179 0.000 1.066 93 V CA -0.832 61.619 62.300 0.252 0.000 1.021 93 V CB 1.814 33.776 31.823 0.232 0.000 1.076 93 V HN 0.556 nan 8.190 nan 0.000 0.462 94 A N 5.261 128.152 122.820 0.118 0.000 2.586 94 A HA 0.603 4.923 4.320 -0.000 0.000 0.320 94 A C -0.880 176.750 177.584 0.075 0.000 1.281 94 A CA -0.553 51.537 52.037 0.089 0.000 0.775 94 A CB 0.194 19.218 19.000 0.041 0.000 1.122 94 A HN 0.666 nan 8.150 nan 0.000 0.470 95 L N 2.955 124.228 121.223 0.083 0.000 2.628 95 L HA 0.162 4.502 4.340 -0.000 0.000 0.274 95 L C 0.345 177.244 176.870 0.048 0.000 1.209 95 L CA 1.086 55.964 54.840 0.064 0.000 0.930 95 L CB -0.438 41.659 42.059 0.064 0.000 1.183 95 L HN 0.648 nan 8.230 nan 0.000 0.492 96 I N 1.781 122.373 120.570 0.036 0.000 2.934 96 I HA 0.753 4.923 4.170 -0.000 0.000 0.306 96 I C -0.913 175.216 176.117 0.020 0.000 1.110 96 I CA -0.764 60.550 61.300 0.022 0.000 1.019 96 I CB 2.199 40.205 38.000 0.011 0.000 1.227 96 I HN 0.603 nan 8.210 nan 0.000 0.434 97 Q N 1.808 121.617 119.800 0.013 0.000 2.553 97 Q HA 0.624 4.964 4.340 -0.000 0.000 0.293 97 Q C -3.093 172.911 176.000 0.007 0.000 1.038 97 Q CA -2.248 53.563 55.803 0.012 0.000 0.777 97 Q CB 0.928 29.674 28.738 0.013 0.000 1.487 97 Q HN 0.383 nan 8.270 nan 0.000 0.426 98 P HA 0.024 nan 4.420 nan 0.000 0.263 98 P C 0.690 177.990 177.300 0.000 0.000 1.168 98 P CA 2.636 65.740 63.100 0.006 0.000 0.759 98 P CB 0.013 31.718 31.700 0.007 0.000 0.782 99 G N 1.480 110.277 108.800 -0.004 0.000 2.241 99 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.244 99 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.244 99 G C 0.395 175.284 174.900 -0.018 0.000 0.998 99 G CA -0.262 44.832 45.100 -0.011 0.000 0.621 99 G HN 0.550 nan 8.290 nan 0.000 0.519 100 K N 0.922 121.313 120.400 -0.015 0.000 2.489 100 K HA 0.327 4.647 4.320 -0.000 0.000 0.278 100 K C 0.311 176.887 176.600 -0.041 0.000 1.000 100 K CA 0.103 56.377 56.287 -0.023 0.000 1.012 100 K CB 1.129 33.618 32.500 -0.018 0.000 0.903 100 K HN 0.589 nan 8.250 nan 0.000 0.485 101 V N 7.232 127.117 119.914 -0.049 0.000 2.334 101 V HA 0.038 4.158 4.120 -0.000 0.000 0.267 101 V C 1.189 177.216 176.094 -0.112 0.000 1.040 101 V CA -0.482 61.776 62.300 -0.069 0.000 0.866 101 V CB 0.468 32.264 31.823 -0.045 0.000 1.019 101 V HN 0.582 nan 8.190 nan 0.000 0.468 102 L N 6.814 127.940 121.223 -0.161 0.000 1.971 102 L HA 0.152 4.492 4.340 -0.000 0.000 0.208 102 L C 0.670 177.200 176.870 -0.567 0.000 1.083 102 L CA 1.814 56.426 54.840 -0.380 0.000 0.753 102 L CB -1.376 40.522 42.059 -0.267 0.000 0.893 102 L HN 0.623 nan 8.230 nan 0.000 0.436 103 Y N -1.518 118.762 120.300 -0.033 0.000 2.805 103 Y HA 0.633 5.183 4.550 -0.000 0.000 0.321 103 Y C -0.144 175.798 175.900 0.069 0.000 1.203 103 Y CA -1.175 56.967 58.100 0.070 0.000 1.165 103 Y CB 1.000 39.553 38.460 0.155 0.000 1.371 103 Y HN -0.003 nan 8.280 nan 0.000 0.564 104 E N 0.478 120.993 120.200 0.525 0.000 2.381 104 E HA 0.440 4.790 4.350 -0.000 0.000 0.286 104 E C -1.617 175.514 176.600 0.886 0.000 0.960 104 E CA -0.551 56.185 56.400 0.560 0.000 0.793 104 E CB 2.221 32.161 29.700 0.400 0.000 1.225 104 E HN 0.482 nan 8.360 nan 0.000 0.420 105 M N 1.607 121.760 119.600 0.921 0.000 2.716 105 M HA 0.369 4.849 4.480 -0.000 0.000 0.307 105 M C -0.510 176.278 176.300 0.814 0.000 1.223 105 M CA -0.218 55.585 55.300 0.839 0.000 0.871 105 M CB 1.888 34.877 32.600 0.648 0.000 1.739 105 M HN 0.685 nan 8.290 nan 0.000 0.475 106 D N -0.130 120.670 120.400 0.667 0.000 2.769 106 D HA 0.130 4.770 4.640 -0.000 0.000 0.155 106 D C 0.904 177.453 176.300 0.415 0.000 1.479 106 D CA 0.322 54.609 54.000 0.478 0.000 1.511 106 D CB 0.076 41.142 40.800 0.443 0.000 1.634 106 D HN 0.742 nan 8.370 nan 0.000 0.282 107 G N 1.304 110.286 108.800 0.303 0.000 3.263 107 G HA2 0.412 4.372 3.960 -0.000 0.000 0.246 107 G HA3 0.412 4.372 3.960 -0.000 0.000 0.246 107 G C -0.383 174.615 174.900 0.162 0.000 0.982 107 G CA 0.389 45.609 45.100 0.200 0.000 1.897 107 G HN 0.256 nan 8.290 nan 0.000 0.624 108 V N 0.004 120.046 119.914 0.213 0.000 3.000 108 V HA 0.461 4.581 4.120 -0.000 0.000 0.300 108 V C -2.552 173.594 176.094 0.087 0.000 1.251 108 V CA -1.826 60.534 62.300 0.099 0.000 0.972 108 V CB 2.925 34.757 31.823 0.015 0.000 1.065 108 V HN 0.150 nan 8.190 nan 0.000 0.431 109 P HA 0.070 nan 4.420 nan 0.000 0.263 109 P C 0.781 177.986 177.300 -0.158 0.000 1.175 109 P CA 0.321 63.421 63.100 0.001 0.000 0.761 109 P CB 0.454 32.141 31.700 -0.021 0.000 0.794 110 E N 3.102 123.232 120.200 -0.116 0.000 2.209 110 E HA -0.282 4.068 4.350 -0.000 0.000 0.196 110 E C 1.292 177.715 176.600 -0.296 0.000 0.993 110 E CA 1.542 57.741 56.400 -0.335 0.000 0.819 110 E CB -0.350 29.423 29.700 0.122 0.000 0.745 110 E HN 0.498 nan 8.360 nan 0.000 0.477 111 E N 0.364 120.458 120.200 -0.177 0.000 2.150 111 E HA -0.085 4.265 4.350 -0.000 0.000 0.193 111 E C 1.952 178.430 176.600 -0.203 0.000 0.985 111 E CA 0.577 56.876 56.400 -0.169 0.000 0.814 111 E CB -0.039 29.602 29.700 -0.098 0.000 0.752 111 E HN 0.257 nan 8.360 nan 0.000 0.466 112 L N -0.132 120.963 121.223 -0.212 0.000 2.116 112 L HA 0.134 4.474 4.340 -0.000 0.000 0.200 112 L C 2.217 178.901 176.870 -0.310 0.000 1.084 112 L CA 1.755 56.467 54.840 -0.214 0.000 0.766 112 L CB -1.412 40.547 42.059 -0.167 0.000 0.930 112 L HN 0.238 nan 8.230 nan 0.000 0.453 113 A N 0.538 123.111 122.820 -0.411 0.000 1.909 113 A HA -0.337 3.983 4.320 -0.000 0.000 0.221 113 A C 2.450 179.792 177.584 -0.403 0.000 1.223 113 A CA 2.499 54.203 52.037 -0.555 0.000 0.658 113 A CB -0.848 17.651 19.000 -0.836 0.000 0.831 113 A HN 0.522 nan 8.150 nan 0.000 0.462 114 R N -0.677 119.592 120.500 -0.384 0.000 2.088 114 R HA -0.133 4.207 4.340 -0.000 0.000 0.232 114 R C 0.835 176.982 176.300 -0.256 0.000 1.136 114 R CA 1.493 57.272 56.100 -0.535 0.000 0.926 114 R CB -0.197 29.631 30.300 -0.787 0.000 0.837 114 R HN 0.412 nan 8.270 nan 0.000 0.429 115 E N -0.265 119.789 120.200 -0.242 0.000 2.148 115 E HA 0.080 4.430 4.350 -0.000 0.000 0.308 115 E C -0.717 175.784 176.600 -0.166 0.000 1.278 115 E CA 0.348 56.652 56.400 -0.159 0.000 1.368 115 E CB 0.661 30.278 29.700 -0.139 0.000 1.229 115 E HN 0.475 nan 8.360 nan 0.000 0.494 116 A N 2.332 125.052 122.820 -0.167 0.000 1.586 116 A HA 0.010 4.330 4.320 -0.000 0.000 0.194 116 A C 0.873 178.380 177.584 -0.128 0.000 1.991 116 A CA -0.227 51.681 52.037 -0.216 0.000 1.590 116 A CB -0.509 18.257 19.000 -0.391 0.000 1.564 116 A HN 0.255 nan 8.150 nan 0.000 0.295 117 F N 1.867 121.835 119.950 0.029 0.000 2.407 117 F HA 0.123 4.650 4.527 -0.000 0.000 0.299 117 F C 2.071 177.901 175.800 0.051 0.000 1.097 117 F CA 1.385 59.426 58.000 0.069 0.000 1.422 117 F CB -0.010 39.125 39.000 0.224 0.000 1.067 117 F HN 0.368 nan 8.300 nan 0.000 0.539 118 K N 0.926 121.435 120.400 0.182 0.000 2.031 118 K HA -0.094 4.226 4.320 -0.000 0.000 0.205 118 K C 1.667 178.304 176.600 0.062 0.000 1.049 118 K CA 1.100 57.448 56.287 0.102 0.000 0.939 118 K CB -0.362 32.160 32.500 0.036 0.000 0.717 118 K HN 0.243 nan 8.250 nan 0.000 0.438 119 L N 0.721 121.959 121.223 0.025 0.000 2.749 119 L HA -0.046 4.294 4.340 -0.000 0.000 0.245 119 L C 1.701 178.576 176.870 0.009 0.000 1.156 119 L CA 0.217 55.058 54.840 0.002 0.000 0.890 119 L CB -0.143 41.899 42.059 -0.029 0.000 1.036 119 L HN 0.325 nan 8.230 nan 0.000 0.441 120 A N -0.524 122.324 122.820 0.046 0.000 2.016 120 A HA 0.323 4.643 4.320 -0.000 0.000 0.202 120 A C 2.307 179.930 177.584 0.065 0.000 1.632 120 A CA 0.584 52.643 52.037 0.036 0.000 0.891 120 A CB -0.493 18.538 19.000 0.052 0.000 1.103 120 A HN 0.208 nan 8.150 nan 0.000 0.547 121 A N 0.297 123.180 122.820 0.104 0.000 2.186 121 A HA 0.189 4.509 4.320 -0.000 0.000 0.219 121 A C 2.180 179.804 177.584 0.068 0.000 1.159 121 A CA 1.867 53.964 52.037 0.100 0.000 0.680 121 A CB -0.775 18.292 19.000 0.112 0.000 0.787 121 A HN 1.091 nan 8.150 nan 0.000 0.467 122 A N 0.181 123.032 122.820 0.052 0.000 1.969 122 A HA -0.072 4.248 4.320 -0.000 0.000 0.218 122 A C 1.364 178.965 177.584 0.029 0.000 1.169 122 A CA 1.228 53.285 52.037 0.034 0.000 0.635 122 A CB -0.138 18.875 19.000 0.022 0.000 0.810 122 A HN 0.439 nan 8.150 nan 0.000 0.445 123 K N 0.206 120.626 120.400 0.032 0.000 2.598 123 K HA 0.634 4.954 4.320 -0.000 0.000 0.226 123 K C -1.282 175.345 176.600 0.045 0.000 1.156 123 K CA 0.145 56.449 56.287 0.028 0.000 1.122 123 K CB 0.096 32.607 32.500 0.019 0.000 1.739 123 K HN 0.337 nan 8.250 nan 0.000 0.472 124 L N 0.678 121.929 121.223 0.046 0.000 2.592 124 L HA 0.203 4.543 4.340 -0.000 0.000 0.258 124 L C -2.070 174.826 176.870 0.042 0.000 0.926 124 L CA -1.521 53.353 54.840 0.057 0.000 0.885 124 L CB 2.742 44.855 42.059 0.090 0.000 1.380 124 L HN 0.015 nan 8.230 nan 0.000 0.415 125 P HA 0.032 nan 4.420 nan 0.000 0.213 125 P C 0.133 177.451 177.300 0.030 0.000 1.170 125 P CA 0.703 63.818 63.100 0.025 0.000 0.889 125 P CB 0.224 31.935 31.700 0.018 0.000 0.782 126 I N 0.679 121.270 120.570 0.035 0.000 2.710 126 I HA -0.065 4.105 4.170 -0.000 0.000 0.286 126 I C 0.732 176.874 176.117 0.041 0.000 1.181 126 I CA 0.173 61.493 61.300 0.035 0.000 1.430 126 I CB -0.074 37.946 38.000 0.033 0.000 1.367 126 I HN -0.075 nan 8.210 nan 0.000 0.577 127 K N 4.780 125.202 120.400 0.037 0.000 2.315 127 K HA 0.322 4.642 4.320 -0.000 0.000 0.291 127 K C 0.135 176.763 176.600 0.046 0.000 1.074 127 K CA -0.551 55.761 56.287 0.041 0.000 0.936 127 K CB -0.307 32.213 32.500 0.035 0.000 1.049 127 K HN 0.730 nan 8.250 nan 0.000 0.471 128 T N -0.428 114.162 114.554 0.059 0.000 2.897 128 T HA 0.393 4.743 4.350 -0.000 0.000 0.278 128 T C 0.236 174.982 174.700 0.076 0.000 0.981 128 T CA -0.629 61.508 62.100 0.062 0.000 0.973 128 T CB 1.845 70.758 68.868 0.075 0.000 1.092 128 T HN 0.485 nan 8.240 nan 0.000 0.543 129 T N -0.903 113.698 114.554 0.078 0.000 2.669 129 T HA 0.612 4.962 4.350 -0.000 0.000 0.283 129 T C -1.948 172.853 174.700 0.169 0.000 1.019 129 T CA -0.792 61.380 62.100 0.120 0.000 1.039 129 T CB 1.137 70.061 68.868 0.094 0.000 1.374 129 T HN 0.565 nan 8.240 nan 0.000 0.523 130 F N 1.329 121.310 119.950 0.052 0.000 2.458 130 F HA 0.776 5.303 4.527 -0.000 0.000 0.330 130 F C -0.878 174.968 175.800 0.077 0.000 1.082 130 F CA -0.282 57.765 58.000 0.078 0.000 0.995 130 F CB 1.403 40.479 39.000 0.127 0.000 1.170 130 F HN 0.340 nan 8.300 nan 0.000 0.478 131 V N 2.092 121.637 119.914 -0.614 0.000 3.114 131 V HA 0.586 4.706 4.120 -0.000 0.000 0.308 131 V C -0.352 175.509 176.094 -0.388 0.000 1.168 131 V CA -0.643 61.463 62.300 -0.323 0.000 1.015 131 V CB 1.958 33.651 31.823 -0.218 0.000 1.050 131 V HN 0.936 nan 8.190 nan 0.000 0.433 132 T N -1.543 112.939 114.554 -0.119 0.000 2.870 132 T HA 0.452 4.802 4.350 -0.000 0.000 0.277 132 T C 0.768 175.382 174.700 -0.143 0.000 1.000 132 T CA -0.334 61.729 62.100 -0.061 0.000 0.982 132 T CB 1.952 70.858 68.868 0.063 0.000 1.249 132 T HN 0.635 nan 8.240 nan 0.000 0.589 133 K N 0.155 120.447 120.400 -0.180 0.000 2.007 133 K HA 0.033 4.353 4.320 -0.000 0.000 0.206 133 K C -0.438 176.087 176.600 -0.126 0.000 1.047 133 K CA 1.231 57.404 56.287 -0.189 0.000 0.937 133 K CB -0.661 31.708 32.500 -0.217 0.000 0.718 133 K HN 0.889 nan 8.250 nan 0.000 0.438 134 T N 0.086 114.588 114.554 -0.087 0.000 0.561 134 T HA -0.093 4.257 4.350 -0.000 0.000 0.771 134 T C 0.536 175.195 174.700 -0.069 0.000 0.992 134 T CA 0.256 62.320 62.100 -0.061 0.000 4.065 134 T CB -0.550 68.285 68.868 -0.056 0.000 2.296 134 T HN 0.058 nan 8.240 nan 0.000 0.396 135 V N 2.805 122.687 119.914 -0.053 0.000 2.867 135 V HA 0.021 4.141 4.120 -0.000 0.000 0.260 135 V C 1.028 177.089 176.094 -0.056 0.000 1.099 135 V CA 2.093 64.361 62.300 -0.054 0.000 1.122 135 V CB -0.628 31.172 31.823 -0.038 0.000 0.708 135 V HN 0.847 nan 8.190 nan 0.000 0.490 136 M N 0.000 119.569 119.600 -0.052 0.000 2.572 136 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 136 M CA 0.000 55.269 55.300 -0.051 0.000 0.988 136 M CB 0.000 32.576 32.600 -0.040 0.000 1.302 136 M HN 0.000 nan 8.290 nan 0.000 0.411