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 2qbe_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 0.000 176.279 176.300 -0.035 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 L N 2.637 123.811 121.223 -0.081 0.000 2.727 2 L HA 0.509 4.849 4.340 0.000 0.000 0.255 2 L C -1.248 175.423 176.870 -0.333 0.000 0.983 2 L CA 0.247 54.990 54.840 -0.161 0.000 0.945 2 L CB 1.104 43.068 42.059 -0.159 0.000 1.242 2 L HN 0.533 nan 8.230 nan 0.000 0.449 3 Q N 3.385 122.990 119.800 -0.326 0.000 2.495 3 Q HA 0.816 5.156 4.340 0.000 0.000 0.287 3 Q C -2.763 173.020 176.000 -0.361 0.000 1.078 3 Q CA -2.200 53.264 55.803 -0.564 0.000 0.793 3 Q CB 1.665 29.935 28.738 -0.781 0.000 1.459 3 Q HN 0.373 nan 8.270 nan 0.000 0.422 4 P HA 0.046 nan 4.420 nan 0.000 0.268 4 P C -0.012 177.170 177.300 -0.197 0.000 1.204 4 P CA -0.306 62.695 63.100 -0.165 0.000 0.768 4 P CB 0.695 32.249 31.700 -0.242 0.000 0.842 5 K N 2.253 122.603 120.400 -0.083 0.000 2.288 5 K HA 0.026 4.346 4.320 0.000 0.000 0.201 5 K C 0.504 177.070 176.600 -0.056 0.000 1.048 5 K CA 1.154 57.402 56.287 -0.064 0.000 0.956 5 K CB 0.254 32.731 32.500 -0.038 0.000 0.746 5 K HN 0.463 nan 8.250 nan 0.000 0.461 6 R N -0.714 119.751 120.500 -0.057 0.000 2.680 6 R HA 0.232 4.572 4.340 0.000 0.000 0.269 6 R C -1.258 175.035 176.300 -0.012 0.000 1.026 6 R CA -0.406 55.676 56.100 -0.030 0.000 0.889 6 R CB 2.225 32.507 30.300 -0.030 0.000 1.241 6 R HN 0.018 nan 8.270 nan 0.000 0.463 7 T N -1.253 113.314 114.554 0.022 0.000 3.237 7 T HA 0.203 4.553 4.350 0.000 0.000 0.319 7 T C 0.246 174.948 174.700 0.004 0.000 1.037 7 T CA -0.992 61.149 62.100 0.068 0.000 1.048 7 T CB 1.948 70.939 68.868 0.205 0.000 1.081 7 T HN 0.597 nan 8.240 nan 0.000 0.455 8 K N 0.958 121.317 120.400 -0.068 0.000 2.360 8 K HA 0.143 4.463 4.320 0.000 0.000 0.201 8 K C -0.695 175.535 176.600 -0.616 0.000 1.046 8 K CA 1.111 57.203 56.287 -0.325 0.000 0.940 8 K CB -0.016 32.266 32.500 -0.365 0.000 0.748 8 K HN 0.573 nan 8.250 nan 0.000 0.465 9 F N -1.327 118.652 119.950 0.047 0.000 2.601 9 F HA 0.372 4.899 4.527 0.000 0.000 0.309 9 F C 0.731 176.567 175.800 0.060 0.000 1.089 9 F CA -1.169 56.851 58.000 0.034 0.000 0.940 9 F CB 1.558 40.561 39.000 0.005 0.000 1.273 9 F HN -0.394 nan 8.300 nan 0.000 0.450 10 R N 0.928 121.574 120.500 0.243 0.000 2.075 10 R HA 0.105 4.445 4.340 0.000 0.000 0.226 10 R C -0.248 176.085 176.300 0.056 0.000 1.114 10 R CA 0.941 57.125 56.100 0.139 0.000 0.972 10 R CB -0.033 30.320 30.300 0.089 0.000 0.869 10 R HN 0.571 nan 8.270 nan 0.000 0.437 11 K N -0.279 120.145 120.400 0.040 0.000 2.375 11 K HA 0.445 4.765 4.320 0.000 0.000 0.249 11 K C -0.557 176.003 176.600 -0.067 0.000 0.942 11 K CA -0.367 55.889 56.287 -0.052 0.000 0.806 11 K CB 2.808 35.273 32.500 -0.058 0.000 1.227 11 K HN -0.159 nan 8.250 nan 0.000 0.430 12 M N 1.327 120.876 119.600 -0.084 0.000 2.528 12 M HA 0.322 4.802 4.480 0.000 0.000 0.321 12 M C -0.551 175.738 176.300 -0.019 0.000 1.153 12 M CA -0.692 54.556 55.300 -0.087 0.000 0.951 12 M CB 1.609 34.192 32.600 -0.028 0.000 1.705 12 M HN 0.638 nan 8.290 nan 0.000 0.451 13 H N 1.234 120.266 119.070 -0.063 0.000 2.757 13 H HA 0.009 4.565 4.556 0.000 0.000 0.370 13 H C 0.761 176.061 175.328 -0.046 0.000 1.172 13 H CA -0.028 55.985 56.048 -0.058 0.000 1.426 13 H CB 1.110 30.840 29.762 -0.053 0.000 1.438 13 H HN 0.624 nan 8.280 nan 0.000 0.612 14 K N 2.191 122.637 120.400 0.076 0.000 2.001 14 K HA -0.162 4.158 4.320 0.000 0.000 0.214 14 K C 1.063 177.682 176.600 0.032 0.000 1.050 14 K CA 1.290 57.589 56.287 0.021 0.000 0.934 14 K CB -0.447 32.045 32.500 -0.013 0.000 0.718 14 K HN 0.936 nan 8.250 nan 0.000 0.443 15 G N 0.876 109.695 108.800 0.033 0.000 2.601 15 G HA2 -0.331 3.629 3.960 0.000 0.000 0.261 15 G HA3 -0.331 3.629 3.960 0.000 0.000 0.261 15 G C -0.680 174.232 174.900 0.020 0.000 1.289 15 G CA 0.601 45.721 45.100 0.032 0.000 0.920 15 G HN 0.642 nan 8.290 nan 0.000 0.571 16 R N -1.573 118.941 120.500 0.024 0.000 2.780 16 R HA 0.435 4.775 4.340 0.000 0.000 0.280 16 R C -0.698 175.615 176.300 0.023 0.000 1.016 16 R CA -0.724 55.388 56.100 0.021 0.000 0.854 16 R CB 0.211 30.519 30.300 0.013 0.000 1.293 16 R HN 0.629 nan 8.270 nan 0.000 0.483 17 N N -0.427 118.286 118.700 0.021 0.000 2.448 17 N HA 0.457 5.197 4.740 0.000 0.000 0.274 17 N C -0.272 175.247 175.510 0.017 0.000 1.239 17 N CA -0.816 52.247 53.050 0.021 0.000 0.982 17 N CB 0.635 39.135 38.487 0.022 0.000 1.199 17 N HN 0.358 nan 8.380 nan 0.000 0.576 18 R N 0.179 120.688 120.500 0.015 0.000 2.490 18 R HA 0.254 4.594 4.340 0.000 0.000 0.410 18 R C -0.234 176.072 176.300 0.011 0.000 0.876 18 R CA -0.228 55.879 56.100 0.012 0.000 1.061 18 R CB -0.055 30.252 30.300 0.011 0.000 1.553 18 R HN 0.911 nan 8.270 nan 0.000 0.593 19 G N 1.574 110.380 108.800 0.011 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 -0.196 174.708 174.900 0.008 0.000 1.491 19 G CA -0.254 44.852 45.100 0.009 0.000 0.971 19 G HN 0.280 nan 8.290 nan 0.000 0.557 20 L N -2.366 118.860 121.223 0.005 0.000 3.181 20 L HA -0.038 4.302 4.340 0.000 0.000 0.603 20 L C 1.378 178.249 176.870 0.003 0.000 1.006 20 L CA 1.167 56.008 54.840 0.002 0.000 1.280 20 L CB -2.552 39.508 42.059 0.002 0.000 1.439 20 L HN 2.282 nan 8.230 nan 0.000 0.722 21 A N 4.307 127.127 122.820 0.001 0.000 2.599 21 A HA 0.624 4.944 4.320 0.000 0.000 0.257 21 A C 1.179 178.762 177.584 -0.002 0.000 1.641 21 A CA 0.416 52.454 52.037 0.001 0.000 0.842 21 A CB 0.292 19.291 19.000 -0.001 0.000 1.599 21 A HN 0.715 nan 8.150 nan 0.000 0.585 22 Q N -1.118 118.681 119.800 -0.001 0.000 2.548 22 Q HA 0.134 4.474 4.340 0.000 0.000 0.230 22 Q C 1.246 177.241 176.000 -0.009 0.000 0.899 22 Q CA 0.919 56.720 55.803 -0.004 0.000 0.936 22 Q CB -0.807 27.932 28.738 0.001 0.000 1.114 22 Q HN 0.778 nan 8.270 nan 0.000 0.606 23 G N 1.977 110.774 108.800 -0.005 0.000 2.852 23 G HA2 0.199 4.159 3.960 0.000 0.000 0.280 23 G HA3 0.199 4.159 3.960 0.000 0.000 0.280 23 G C 0.430 175.316 174.900 -0.024 0.000 0.731 23 G CA 0.175 45.270 45.100 -0.008 0.000 2.037 23 G HN 0.082 nan 8.290 nan 0.000 0.560 24 T N 1.568 116.104 114.554 -0.030 0.000 2.643 24 T HA -0.046 4.304 4.350 0.000 0.000 0.256 24 T C 0.874 175.545 174.700 -0.050 0.000 1.061 24 T CA 1.446 63.524 62.100 -0.035 0.000 1.163 24 T CB -0.155 68.694 68.868 -0.032 0.000 0.865 24 T HN 0.680 nan 8.240 nan 0.000 0.407 25 D N 1.662 122.026 120.400 -0.060 0.000 2.229 25 D HA 0.459 5.099 4.640 0.000 0.000 0.249 25 D C -0.019 176.222 176.300 -0.098 0.000 1.027 25 D CA -0.934 53.018 54.000 -0.080 0.000 0.923 25 D CB 0.930 41.681 40.800 -0.082 0.000 1.174 25 D HN 0.272 nan 8.370 nan 0.000 0.443 26 V N -0.098 119.745 119.914 -0.118 0.000 2.872 26 V HA 0.324 4.444 4.120 0.000 0.000 0.307 26 V C 0.065 176.034 176.094 -0.209 0.000 1.072 26 V CA 0.027 62.245 62.300 -0.137 0.000 1.148 26 V CB 1.059 32.788 31.823 -0.157 0.000 0.954 26 V HN 0.719 nan 8.190 nan 0.000 0.490 27 S N 2.980 118.508 115.700 -0.286 0.000 3.041 27 S HA 0.506 4.976 4.470 0.000 0.000 0.250 27 S C -0.282 173.687 174.600 -1.053 0.000 0.898 27 S CA -0.099 57.765 58.200 -0.561 0.000 1.100 27 S CB -0.202 62.652 63.200 -0.577 0.000 1.149 27 S HN 0.817 nan 8.310 nan 0.000 0.540 28 F N 0.305 119.925 119.950 -0.549 0.000 2.592 28 F HA 0.398 4.925 4.527 0.000 0.000 0.357 28 F C 1.741 176.771 175.800 -1.284 0.000 0.808 28 F CA 0.153 57.556 58.000 -0.995 0.000 1.020 28 F CB -0.156 37.931 39.000 -1.522 0.000 0.951 28 F HN 0.352 nan 8.300 nan 0.000 0.642 29 G N -0.284 108.102 108.800 -0.690 0.000 2.727 29 G HA2 0.412 4.372 3.960 0.000 0.000 0.212 29 G HA3 0.412 4.372 3.960 0.000 0.000 0.212 29 G C 0.510 175.273 174.900 -0.229 0.000 2.076 29 G CA 0.676 45.594 45.100 -0.303 0.000 0.744 29 G HN 0.354 nan 8.290 nan 0.000 0.775 30 S N -1.881 113.647 115.700 -0.287 0.000 3.172 30 S HA 0.269 4.739 4.470 0.000 0.000 0.150 30 S C 0.038 174.099 174.600 -0.898 0.000 0.815 30 S CA -0.153 57.678 58.200 -0.615 0.000 1.474 30 S CB -0.779 61.949 63.200 -0.787 0.000 1.136 30 S HN 0.323 nan 8.310 nan 0.000 0.638 31 F N 1.651 121.629 119.950 0.048 0.000 1.974 31 F HA 0.705 5.232 4.527 0.000 0.000 0.217 31 F C 1.360 177.009 175.800 -0.252 0.000 1.278 31 F CA 0.251 58.191 58.000 -0.101 0.000 1.241 31 F CB -0.557 38.612 39.000 0.282 0.000 1.985 31 F HN 0.542 nan 8.300 nan 0.000 0.120 32 G N 1.471 110.331 108.800 0.101 0.000 2.829 32 G HA2 -0.175 3.785 3.960 0.000 0.000 0.628 32 G HA3 -0.175 3.785 3.960 0.000 0.000 0.628 32 G C -1.349 173.035 174.900 -0.859 0.000 1.412 32 G CA -0.724 44.068 45.100 -0.513 0.000 0.864 32 G HN 0.469 nan 8.290 nan 0.000 0.544 33 L N 0.047 120.880 121.223 -0.650 0.000 2.334 33 L HA 0.706 5.046 4.340 0.000 0.000 0.275 33 L C 0.454 177.228 176.870 -0.161 0.000 1.036 33 L CA -0.999 53.638 54.840 -0.340 0.000 0.807 33 L CB 1.818 43.801 42.059 -0.127 0.000 1.231 33 L HN 0.727 nan 8.230 nan 0.000 0.438 34 K N 1.097 121.444 120.400 -0.088 0.000 2.166 34 K HA 0.635 4.955 4.320 0.000 0.000 0.245 34 K C 0.208 176.797 176.600 -0.017 0.000 0.967 34 K CA 0.090 56.345 56.287 -0.053 0.000 0.863 34 K CB 1.794 34.271 32.500 -0.038 0.000 1.107 34 K HN 0.533 nan 8.250 nan 0.000 0.436 35 A N 1.218 124.029 122.820 -0.015 0.000 1.822 35 A HA 0.036 4.356 4.320 0.000 0.000 0.214 35 A C 0.931 178.523 177.584 0.012 0.000 1.245 35 A CA 2.162 54.199 52.037 -0.001 0.000 0.608 35 A CB -0.809 18.188 19.000 -0.005 0.000 0.896 35 A HN 0.902 nan 8.150 nan 0.000 0.457 36 V N -2.686 117.235 119.914 0.011 0.000 0.397 36 V HA -0.215 3.905 4.120 0.000 0.000 0.085 36 V C 0.913 177.017 176.094 0.018 0.000 2.807 36 V CA 1.464 63.774 62.300 0.017 0.000 3.837 36 V CB -1.872 29.967 31.823 0.026 0.000 1.112 36 V HN 1.552 nan 8.190 nan 0.000 1.157 37 G N -0.312 108.499 108.800 0.018 0.000 2.619 37 G HA2 0.700 4.660 3.960 0.000 0.000 0.296 37 G HA3 0.700 4.660 3.960 0.000 0.000 0.296 37 G C -0.830 174.080 174.900 0.017 0.000 1.334 37 G CA -0.483 44.628 45.100 0.018 0.000 0.934 37 G HN 0.643 nan 8.290 nan 0.000 0.476 38 R N -0.036 120.474 120.500 0.017 0.000 2.349 38 R HA 0.825 5.165 4.340 0.000 0.000 0.299 38 R C 0.259 176.571 176.300 0.021 0.000 1.027 38 R CA -0.172 55.939 56.100 0.017 0.000 0.958 38 R CB 1.619 31.928 30.300 0.016 0.000 1.047 38 R HN 0.926 nan 8.270 nan 0.000 0.468 39 G N 1.784 110.599 108.800 0.023 0.000 2.529 39 G HA2 0.451 4.411 3.960 0.000 0.000 0.238 39 G HA3 0.451 4.411 3.960 0.000 0.000 0.238 39 G C -1.612 173.309 174.900 0.034 0.000 1.207 39 G CA -1.191 43.926 45.100 0.028 0.000 0.928 39 G HN 0.718 nan 8.290 nan 0.000 0.495 40 R N -0.629 119.894 120.500 0.039 0.000 2.563 40 R HA 0.555 4.895 4.340 0.000 0.000 0.262 40 R C -1.444 174.884 176.300 0.048 0.000 1.128 40 R CA -0.866 55.264 56.100 0.051 0.000 0.969 40 R CB 0.975 31.316 30.300 0.069 0.000 1.251 40 R HN 0.445 nan 8.270 nan 0.000 0.442 41 L N 2.469 123.721 121.223 0.048 0.000 2.275 41 L HA 0.381 4.721 4.340 0.000 0.000 0.288 41 L C 1.286 178.186 176.870 0.051 0.000 1.046 41 L CA -0.925 53.938 54.840 0.039 0.000 0.805 41 L CB 1.831 43.909 42.059 0.032 0.000 1.193 41 L HN 0.967 nan 8.230 nan 0.000 0.426 42 T N -0.425 114.137 114.554 0.013 0.000 3.320 42 T HA 0.023 4.373 4.350 0.000 0.000 0.258 42 T C 1.355 176.088 174.700 0.055 0.000 1.176 42 T CA 0.505 62.602 62.100 -0.004 0.000 1.037 42 T CB -0.117 68.625 68.868 -0.210 0.000 0.958 42 T HN 0.934 nan 8.240 nan 0.000 0.545 43 A N 1.405 124.251 122.820 0.044 0.000 3.925 43 A HA -0.375 3.945 4.320 0.000 0.000 0.247 43 A C 1.767 179.358 177.584 0.011 0.000 0.630 43 A CA 2.083 54.125 52.037 0.010 0.000 1.174 43 A CB -2.214 16.800 19.000 0.024 0.000 1.222 43 A HN 0.620 nan 8.150 nan 0.000 0.676 44 R N -0.305 120.205 120.500 0.017 0.000 2.200 44 R HA 0.045 4.385 4.340 0.000 0.000 0.208 44 R C 2.178 178.484 176.300 0.010 0.000 1.033 44 R CA 1.447 57.552 56.100 0.009 0.000 1.000 44 R CB -0.208 30.087 30.300 -0.007 0.000 0.906 44 R HN 0.814 nan 8.270 nan 0.000 0.462 45 Q N 0.460 120.268 119.800 0.012 0.000 2.096 45 Q HA -0.076 4.264 4.340 0.000 0.000 0.197 45 Q C 2.222 178.268 176.000 0.077 0.000 0.964 45 Q CA 1.578 57.399 55.803 0.030 0.000 0.838 45 Q CB -0.182 28.570 28.738 0.025 0.000 0.906 45 Q HN 0.489 nan 8.270 nan 0.000 0.444 46 I N -1.053 119.577 120.570 0.100 0.000 2.335 46 I HA -0.221 3.949 4.170 0.000 0.000 0.251 46 I C 2.077 178.303 176.117 0.183 0.000 1.129 46 I CA 1.523 62.944 61.300 0.201 0.000 1.402 46 I CB -0.159 37.919 38.000 0.130 0.000 1.069 46 I HN 0.112 nan 8.210 nan 0.000 0.424 47 E N 1.541 121.795 120.200 0.089 0.000 2.086 47 E HA -0.062 4.288 4.350 0.000 0.000 0.190 47 E C 2.390 179.009 176.600 0.031 0.000 0.975 47 E CA 1.210 57.644 56.400 0.056 0.000 0.813 47 E CB 0.021 29.737 29.700 0.028 0.000 0.768 47 E HN 0.627 nan 8.360 nan 0.000 0.457 48 A N 1.197 124.032 122.820 0.026 0.000 1.978 48 A HA -0.130 4.190 4.320 0.000 0.000 0.220 48 A C 2.310 179.895 177.584 0.001 0.000 1.170 48 A CA 2.009 54.052 52.037 0.010 0.000 0.636 48 A CB -0.414 18.592 19.000 0.010 0.000 0.810 48 A HN 0.290 nan 8.150 nan 0.000 0.448 49 A N -0.639 122.188 122.820 0.011 0.000 1.898 49 A HA -0.025 4.295 4.320 0.000 0.000 0.214 49 A C 2.212 179.726 177.584 -0.116 0.000 1.183 49 A CA 1.303 53.321 52.037 -0.033 0.000 0.622 49 A CB -0.463 18.539 19.000 0.003 0.000 0.824 49 A HN 0.523 nan 8.150 nan 0.000 0.444 50 R N -0.073 120.365 120.500 -0.103 0.000 2.094 50 R HA -0.180 4.160 4.340 0.000 0.000 0.239 50 R C 2.382 178.635 176.300 -0.078 0.000 1.137 50 R CA 1.846 57.875 56.100 -0.119 0.000 0.943 50 R CB -0.306 29.996 30.300 0.003 0.000 0.850 50 R HN 0.523 nan 8.270 nan 0.000 0.433 51 R N -0.178 120.296 120.500 -0.043 0.000 2.096 51 R HA -0.152 4.188 4.340 0.000 0.000 0.240 51 R C 2.372 178.643 176.300 -0.048 0.000 1.139 51 R CA 1.655 57.733 56.100 -0.037 0.000 0.952 51 R CB -0.481 29.805 30.300 -0.023 0.000 0.854 51 R HN 0.309 nan 8.270 nan 0.000 0.436 52 A N 1.055 123.845 122.820 -0.049 0.000 1.933 52 A HA -0.184 4.136 4.320 0.000 0.000 0.218 52 A C 2.146 179.688 177.584 -0.070 0.000 1.175 52 A CA 1.320 53.327 52.037 -0.050 0.000 0.628 52 A CB -0.436 18.541 19.000 -0.038 0.000 0.814 52 A HN 0.318 nan 8.150 nan 0.000 0.444 53 M N -0.804 118.741 119.600 -0.093 0.000 2.066 53 M HA -0.149 4.331 4.480 0.000 0.000 0.259 53 M C 2.239 178.472 176.300 -0.112 0.000 1.074 53 M CA 2.348 57.578 55.300 -0.118 0.000 1.114 53 M CB -0.472 32.037 32.600 -0.152 0.000 1.306 53 M HN 0.418 nan 8.290 nan 0.000 0.411 54 T N 0.366 114.867 114.554 -0.089 0.000 2.555 54 T HA -0.232 4.118 4.350 0.000 0.000 0.264 54 T C 1.199 175.856 174.700 -0.071 0.000 1.083 54 T CA 1.420 63.475 62.100 -0.075 0.000 1.179 54 T CB -0.478 68.356 68.868 -0.057 0.000 0.863 54 T HN 0.403 nan 8.240 nan 0.000 0.412 55 R N 1.424 121.888 120.500 -0.060 0.000 3.491 55 R HA 0.252 4.592 4.340 0.000 0.000 0.186 55 R C 0.300 176.563 176.300 -0.061 0.000 1.737 55 R CA 0.509 56.577 56.100 -0.053 0.000 1.218 55 R CB -0.650 29.625 30.300 -0.042 0.000 1.301 55 R HN 0.441 nan 8.270 nan 0.000 0.703 56 A N 1.362 124.138 122.820 -0.073 0.000 1.790 56 A HA -0.019 4.301 4.320 0.000 0.000 0.174 56 A C 0.822 178.349 177.584 -0.096 0.000 2.050 56 A CA -0.090 51.896 52.037 -0.084 0.000 1.622 56 A CB 0.169 19.108 19.000 -0.101 0.000 1.619 56 A HN 0.262 nan 8.150 nan 0.000 0.280 57 V N 0.680 120.531 119.914 -0.104 0.000 3.573 57 V HA 0.060 4.181 4.120 0.000 0.000 0.270 57 V C 1.489 177.542 176.094 -0.069 0.000 1.221 57 V CA 1.650 63.889 62.300 -0.101 0.000 1.163 57 V CB -0.279 31.478 31.823 -0.110 0.000 0.847 57 V HN 0.569 nan 8.190 nan 0.000 0.468 58 K N -0.133 120.230 120.400 -0.061 0.000 8.623 58 K HA -0.313 4.007 4.320 0.000 0.000 0.494 58 K C 1.719 178.295 176.600 -0.041 0.000 0.366 58 K CA 2.646 58.905 56.287 -0.046 0.000 1.954 58 K CB -0.876 31.600 32.500 -0.040 0.000 0.699 58 K HN 0.512 nan 8.250 nan 0.000 0.968 59 R N 0.070 120.546 120.500 -0.040 0.000 2.305 59 R HA -0.048 4.292 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 0.724 56.802 56.100 -0.036 0.000 3.145 59 R CB -0.337 29.946 30.300 -0.028 0.000 1.118 59 R HN 0.424 nan 8.270 nan 0.000 0.538 60 Q N 2.842 122.629 119.800 -0.022 0.000 2.310 60 Q HA 0.361 4.701 4.340 0.000 0.000 0.315 60 Q C 0.413 176.414 176.000 0.002 0.000 1.081 60 Q CA 1.336 57.135 55.803 -0.006 0.000 0.981 60 Q CB 0.337 29.074 28.738 -0.002 0.000 1.184 60 Q HN 0.544 nan 8.270 nan 0.000 0.389 61 G N 1.220 110.034 108.800 0.024 0.000 2.757 61 G HA2 -0.238 3.722 3.960 0.000 0.000 0.638 61 G HA3 -0.238 3.722 3.960 0.000 0.000 0.638 61 G C -1.299 173.598 174.900 -0.005 0.000 1.344 61 G CA -0.121 45.010 45.100 0.052 0.000 0.855 61 G HN 0.887 nan 8.290 nan 0.000 0.537 62 K N -1.024 119.368 120.400 -0.013 0.000 2.350 62 K HA 0.824 5.144 4.320 0.000 0.000 0.241 62 K C -0.760 175.641 176.600 -0.331 0.000 0.994 62 K CA -1.046 55.086 56.287 -0.260 0.000 0.839 62 K CB 1.317 33.568 32.500 -0.415 0.000 1.244 62 K HN 0.547 nan 8.250 nan 0.000 0.443 63 I N 0.538 120.772 120.570 -0.561 0.000 2.934 63 I HA 0.521 4.691 4.170 0.000 0.000 0.306 63 I C -1.058 174.759 176.117 -0.499 0.000 1.110 63 I CA -0.512 60.641 61.300 -0.245 0.000 1.019 63 I CB 1.606 39.595 38.000 -0.019 0.000 1.227 63 I HN 0.510 nan 8.210 nan 0.000 0.434 64 W N 3.727 125.139 121.300 0.186 0.000 3.031 64 W HA 0.641 5.301 4.660 0.000 0.000 0.337 64 W C -1.117 175.489 176.519 0.145 0.000 1.187 64 W CA -0.488 56.911 57.345 0.091 0.000 1.166 64 W CB 1.922 31.387 29.460 0.007 0.000 1.437 64 W HN 0.163 nan 8.180 nan 0.000 0.551 65 I N 3.218 123.937 120.570 0.248 0.000 2.623 65 I HA 0.193 4.363 4.170 0.000 0.000 0.275 65 I C 1.133 177.256 176.117 0.010 0.000 1.108 65 I CA -0.610 60.743 61.300 0.089 0.000 1.120 65 I CB 1.119 39.196 38.000 0.128 0.000 1.249 65 I HN 0.271 nan 8.210 nan 0.000 0.500 66 R N 2.802 123.277 120.500 -0.042 0.000 2.323 66 R HA 0.067 4.407 4.340 0.000 0.000 0.198 66 R C 0.468 176.754 176.300 -0.024 0.000 0.988 66 R CA 0.419 56.501 56.100 -0.030 0.000 1.041 66 R CB -0.474 29.819 30.300 -0.012 0.000 0.926 66 R HN 0.482 nan 8.270 nan 0.000 0.476 67 V N -2.165 117.711 119.914 -0.063 0.000 2.630 67 V HA 0.683 4.803 4.120 0.000 0.000 0.305 67 V C -0.661 175.503 176.094 0.117 0.000 1.046 67 V CA -1.105 61.186 62.300 -0.015 0.000 0.934 67 V CB 1.616 33.366 31.823 -0.121 0.000 1.003 67 V HN -0.052 nan 8.190 nan 0.000 0.451 68 F N 4.974 124.905 119.950 -0.032 0.000 2.601 68 F HA 0.738 5.265 4.527 0.000 0.000 0.309 68 F C -2.105 173.714 175.800 0.031 0.000 1.089 68 F CA -1.705 56.289 58.000 -0.009 0.000 0.940 68 F CB 2.898 41.887 39.000 -0.019 0.000 1.273 68 F HN 0.486 nan 8.300 nan 0.000 0.450 69 P HA -0.122 nan 4.420 nan 0.000 0.206 69 P C 0.328 177.740 177.300 0.187 0.000 1.209 69 P CA 2.461 65.519 63.100 -0.071 0.000 0.923 69 P CB 0.098 31.696 31.700 -0.171 0.000 0.761 70 D N -1.746 118.783 120.400 0.215 0.000 2.729 70 D HA -0.252 4.388 4.640 0.000 0.000 0.190 70 D C 0.238 176.875 176.300 0.562 0.000 1.089 70 D CA 2.039 56.259 54.000 0.366 0.000 1.041 70 D CB -1.962 39.065 40.800 0.379 0.000 1.112 70 D HN 0.365 nan 8.370 nan 0.000 0.413 71 K N 0.293 120.999 120.400 0.510 0.000 2.234 71 K HA 0.371 4.691 4.320 0.000 0.000 0.277 71 K C -2.025 174.646 176.600 0.118 0.000 1.038 71 K CA -2.136 54.339 56.287 0.315 0.000 0.888 71 K CB 1.580 34.179 32.500 0.165 0.000 1.091 71 K HN -0.180 nan 8.250 nan 0.000 0.467 72 P HA -0.168 nan 4.420 nan 0.000 0.202 72 P C -0.596 176.252 177.300 -0.754 0.000 1.149 72 P CA 0.630 63.103 63.100 -1.044 0.000 0.931 72 P CB 0.061 31.361 31.700 -0.666 0.000 0.762 73 I N -1.824 118.451 120.570 -0.491 0.000 7.754 73 I HA -0.130 4.040 4.170 0.000 0.000 0.126 73 I C 0.350 176.100 176.117 -0.612 0.000 1.845 73 I CA 0.346 61.359 61.300 -0.478 0.000 2.038 73 I CB -2.472 35.209 38.000 -0.530 0.000 3.707 73 I HN 0.213 nan 8.210 nan 0.000 0.169 74 T N 3.568 117.894 114.554 -0.380 0.000 2.852 74 T HA 0.830 5.180 4.350 0.000 0.000 0.281 74 T C -0.024 174.539 174.700 -0.227 0.000 0.993 74 T CA -0.634 61.281 62.100 -0.307 0.000 0.933 74 T CB 2.938 71.691 68.868 -0.191 0.000 1.187 74 T HN 0.527 nan 8.240 nan 0.000 0.559 75 E N -0.327 119.786 120.200 -0.144 0.000 2.352 75 E HA 0.330 4.680 4.350 0.000 0.000 0.280 75 E C -1.386 175.188 176.600 -0.045 0.000 0.930 75 E CA -0.828 55.532 56.400 -0.067 0.000 0.765 75 E CB 2.897 32.583 29.700 -0.024 0.000 1.219 75 E HN 0.554 nan 8.360 nan 0.000 0.434 76 K N 2.302 122.687 120.400 -0.025 0.000 2.185 76 K HA 0.410 4.730 4.320 0.000 0.000 0.269 76 K C -2.300 174.295 176.600 -0.008 0.000 0.987 76 K CA -1.725 54.551 56.287 -0.019 0.000 0.865 76 K CB 0.910 33.400 32.500 -0.017 0.000 1.090 76 K HN 0.181 nan 8.250 nan 0.000 0.450 77 P HA -0.153 nan 4.420 nan 0.000 0.273 77 P C 0.560 177.860 177.300 0.001 0.000 1.237 77 P CA -0.096 63.003 63.100 -0.001 0.000 0.813 77 P CB 0.541 32.239 31.700 -0.002 0.000 0.930 78 L N 0.653 121.878 121.223 0.003 0.000 1.848 78 L HA -0.010 4.330 4.340 0.000 0.000 0.225 78 L C 1.034 177.905 176.870 0.001 0.000 1.106 78 L CA 0.919 55.761 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 0.354 nan 8.230 nan 0.000 0.476 79 A N 0.443 123.264 122.820 0.002 0.000 2.898 79 A HA 0.347 4.667 4.320 0.000 0.000 0.288 79 A C -0.538 177.046 177.584 -0.000 0.000 1.771 79 A CA 0.466 52.503 52.037 0.001 0.000 1.383 79 A CB -0.897 18.104 19.000 0.001 0.000 1.028 79 A HN 0.243 nan 8.150 nan 0.000 0.595 80 V N 3.251 123.164 119.914 -0.001 0.000 2.817 80 V HA 0.541 4.661 4.120 0.000 0.000 0.303 80 V C 0.052 176.144 176.094 -0.004 0.000 1.151 80 V CA -0.962 61.337 62.300 -0.003 0.000 0.929 80 V CB 1.669 33.490 31.823 -0.003 0.000 1.030 80 V HN 0.937 nan 8.190 nan 0.000 0.427 81 R N 4.447 124.944 120.500 -0.004 0.000 2.924 81 R HA 0.274 4.614 4.340 0.000 0.000 0.272 81 R C 0.368 176.664 176.300 -0.006 0.000 1.012 81 R CA 0.523 56.620 56.100 -0.005 0.000 1.171 81 R CB 0.258 30.556 30.300 -0.004 0.000 1.086 81 R HN 0.781 nan 8.270 nan 0.000 0.489 82 M N 0.435 120.031 119.600 -0.007 0.000 2.471 82 M HA 0.236 4.716 4.480 0.000 0.000 0.309 82 M C 0.345 176.639 176.300 -0.010 0.000 1.186 82 M CA 0.026 55.321 55.300 -0.009 0.000 1.008 82 M CB 1.421 34.015 32.600 -0.010 0.000 1.551 82 M HN 0.832 nan 8.290 nan 0.000 0.477 83 G N 2.710 111.503 108.800 -0.013 0.000 2.274 83 G HA2 -0.221 3.739 3.960 0.000 0.000 0.251 83 G HA3 -0.221 3.739 3.960 0.000 0.000 0.251 83 G C 0.009 174.903 174.900 -0.010 0.000 0.836 83 G CA 0.123 45.215 45.100 -0.013 0.000 1.246 83 G HN 0.635 nan 8.290 nan 0.000 0.355 84 K N 0.619 121.013 120.400 -0.010 0.000 2.972 84 K HA 0.469 4.789 4.320 0.000 0.000 0.187 84 K C 0.670 177.266 176.600 -0.008 0.000 1.122 84 K CA 0.249 56.532 56.287 -0.008 0.000 1.080 84 K CB 0.689 33.185 32.500 -0.007 0.000 0.720 84 K HN 2.117 nan 8.250 nan 0.000 0.429 85 G N 1.720 110.514 108.800 -0.009 0.000 2.617 85 G HA2 -0.191 3.769 3.960 0.000 0.000 0.686 85 G HA3 -0.191 3.769 3.960 0.000 0.000 0.686 85 G C -0.922 173.970 174.900 -0.013 0.000 1.214 85 G CA -0.936 44.159 45.100 -0.008 0.000 0.796 85 G HN 0.149 nan 8.290 nan 0.000 0.654 86 K N 0.541 120.934 120.400 -0.013 0.000 2.414 86 K HA 0.503 4.823 4.320 0.000 0.000 0.272 86 K C 1.550 178.130 176.600 -0.032 0.000 0.993 86 K CA 0.589 56.862 56.287 -0.022 0.000 0.964 86 K CB 0.184 32.673 32.500 -0.018 0.000 0.925 86 K HN 1.237 nan 8.250 nan 0.000 0.487 87 G N 2.560 111.333 108.800 -0.045 0.000 2.518 87 G HA2 -0.084 3.876 3.960 0.000 0.000 0.284 87 G HA3 -0.084 3.876 3.960 0.000 0.000 0.284 87 G C -0.695 174.165 174.900 -0.066 0.000 1.362 87 G CA -0.451 44.617 45.100 -0.053 0.000 1.065 87 G HN 0.836 nan 8.290 nan 0.000 0.561 88 N N -1.241 117.414 118.700 -0.076 0.000 2.361 88 N HA 0.394 5.134 4.740 0.000 0.000 0.302 88 N C -0.214 175.209 175.510 -0.146 0.000 1.074 88 N CA -0.868 52.132 53.050 -0.085 0.000 0.850 88 N CB 2.446 40.903 38.487 -0.050 0.000 1.228 88 N HN 0.429 nan 8.380 nan 0.000 0.491 89 V N 0.327 120.132 119.914 -0.182 0.000 2.442 89 V HA 0.034 4.154 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 0.261 62.371 62.300 -0.316 0.000 1.123 89 V CB 0.280 31.884 31.823 -0.365 0.000 1.008 89 V HN 0.745 nan 8.190 nan 0.000 0.469 90 E N 3.803 123.824 120.200 -0.298 0.000 2.075 90 E HA 0.179 4.529 4.350 0.000 0.000 0.190 90 E C 0.465 177.058 176.600 -0.010 0.000 0.969 90 E CA 1.476 57.808 56.400 -0.113 0.000 0.815 90 E CB 0.124 29.809 29.700 -0.025 0.000 0.776 90 E HN 0.991 nan 8.360 nan 0.000 0.457 91 Y N -4.185 116.029 120.300 -0.143 0.000 3.068 91 Y HA 0.662 5.212 4.550 0.000 0.000 0.302 91 Y C -1.324 174.427 175.900 -0.248 0.000 1.610 91 Y CA -1.833 56.228 58.100 -0.064 0.000 1.078 91 Y CB 0.575 39.038 38.460 0.004 0.000 1.418 91 Y HN -0.225 nan 8.280 nan 0.000 0.525 92 W N 0.876 122.329 121.300 0.255 0.000 2.756 92 W HA 0.668 5.328 4.660 0.000 0.000 0.333 92 W C -1.280 175.346 176.519 0.179 0.000 1.025 92 W CA -0.809 56.602 57.345 0.111 0.000 1.246 92 W CB 2.036 31.506 29.460 0.017 0.000 1.358 92 W HN 0.484 nan 8.180 nan 0.000 0.444 93 V N 3.052 123.164 119.914 0.331 0.000 2.837 93 V HA 0.849 4.969 4.120 0.000 0.000 0.310 93 V C -0.339 175.862 176.094 0.179 0.000 1.059 93 V CA -0.825 61.627 62.300 0.252 0.000 1.004 93 V CB 1.801 33.763 31.823 0.231 0.000 1.045 93 V HN 0.557 nan 8.190 nan 0.000 0.465 94 A N 5.434 128.325 122.820 0.117 0.000 2.536 94 A HA 0.607 4.927 4.320 0.000 0.000 0.329 94 A C -0.867 176.761 177.584 0.075 0.000 1.321 94 A CA -0.554 51.536 52.037 0.089 0.000 0.804 94 A CB 0.200 19.224 19.000 0.040 0.000 1.126 94 A HN 0.668 nan 8.150 nan 0.000 0.480 95 L N 2.999 124.271 121.223 0.083 0.000 2.628 95 L HA 0.179 4.519 4.340 0.000 0.000 0.274 95 L C 0.340 177.239 176.870 0.047 0.000 1.209 95 L CA 1.060 55.938 54.840 0.063 0.000 0.930 95 L CB -0.391 41.706 42.059 0.064 0.000 1.183 95 L HN 0.648 nan 8.230 nan 0.000 0.492 96 I N 1.756 122.347 120.570 0.035 0.000 2.934 96 I HA 0.750 4.920 4.170 0.000 0.000 0.306 96 I C -0.952 175.177 176.117 0.019 0.000 1.110 96 I CA -0.774 60.539 61.300 0.021 0.000 1.019 96 I CB 2.221 40.226 38.000 0.009 0.000 1.227 96 I HN 0.599 nan 8.210 nan 0.000 0.434 97 Q N 1.731 121.538 119.800 0.012 0.000 2.553 97 Q HA 0.623 4.963 4.340 0.000 0.000 0.293 97 Q C -3.095 172.909 176.000 0.006 0.000 1.038 97 Q CA -2.250 53.560 55.803 0.011 0.000 0.777 97 Q CB 0.910 29.655 28.738 0.012 0.000 1.487 97 Q HN 0.384 nan 8.270 nan 0.000 0.426 98 P HA 0.028 nan 4.420 nan 0.000 0.263 98 P C 0.684 177.984 177.300 -0.000 0.000 1.168 98 P CA 2.634 65.737 63.100 0.005 0.000 0.759 98 P CB 0.003 31.707 31.700 0.007 0.000 0.782 99 G N 1.458 110.255 108.800 -0.004 0.000 2.217 99 G HA2 -0.231 3.729 3.960 0.000 0.000 0.246 99 G HA3 -0.231 3.729 3.960 0.000 0.000 0.246 99 G C 0.382 175.271 174.900 -0.019 0.000 0.990 99 G CA -0.274 44.819 45.100 -0.011 0.000 0.627 99 G HN 0.545 nan 8.290 nan 0.000 0.522 100 K N 0.932 121.322 120.400 -0.017 0.000 2.489 100 K HA 0.347 4.667 4.320 0.000 0.000 0.278 100 K C 0.317 176.891 176.600 -0.044 0.000 1.000 100 K CA 0.035 56.308 56.287 -0.025 0.000 1.012 100 K CB 1.163 33.651 32.500 -0.020 0.000 0.903 100 K HN 0.564 nan 8.250 nan 0.000 0.485 101 V N 7.259 127.143 119.914 -0.051 0.000 2.334 101 V HA 0.036 4.156 4.120 0.000 0.000 0.267 101 V C 1.186 177.209 176.094 -0.118 0.000 1.040 101 V CA -0.463 61.794 62.300 -0.072 0.000 0.866 101 V CB 0.432 32.227 31.823 -0.046 0.000 1.019 101 V HN 0.584 nan 8.190 nan 0.000 0.468 102 L N 6.834 127.953 121.223 -0.172 0.000 1.971 102 L HA 0.158 4.498 4.340 0.000 0.000 0.208 102 L C 0.664 177.180 176.870 -0.590 0.000 1.083 102 L CA 1.800 56.400 54.840 -0.401 0.000 0.753 102 L CB -1.373 40.504 42.059 -0.303 0.000 0.893 102 L HN 0.625 nan 8.230 nan 0.000 0.436 103 Y N -1.520 118.754 120.300 -0.043 0.000 2.833 103 Y HA 0.632 5.182 4.550 0.000 0.000 0.319 103 Y C -0.155 175.783 175.900 0.064 0.000 1.254 103 Y CA -1.165 56.971 58.100 0.060 0.000 1.138 103 Y CB 1.026 39.569 38.460 0.138 0.000 1.352 103 Y HN -0.010 nan 8.280 nan 0.000 0.546 104 E N 0.497 121.012 120.200 0.524 0.000 2.381 104 E HA 0.437 4.787 4.350 0.000 0.000 0.286 104 E C -1.619 175.516 176.600 0.892 0.000 0.960 104 E CA -0.541 56.197 56.400 0.564 0.000 0.793 104 E CB 2.201 32.139 29.700 0.397 0.000 1.225 104 E HN 0.482 nan 8.360 nan 0.000 0.420 105 M N 1.618 121.771 119.600 0.922 0.000 2.716 105 M HA 0.371 4.851 4.480 0.000 0.000 0.307 105 M C -0.501 176.284 176.300 0.809 0.000 1.223 105 M CA -0.209 55.593 55.300 0.836 0.000 0.871 105 M CB 1.879 34.858 32.600 0.633 0.000 1.739 105 M HN 0.687 nan 8.290 nan 0.000 0.475 106 D N -0.172 120.627 120.400 0.666 0.000 2.769 106 D HA 0.129 4.769 4.640 0.000 0.000 0.155 106 D C 0.894 177.441 176.300 0.412 0.000 1.479 106 D CA 0.311 54.596 54.000 0.474 0.000 1.511 106 D CB 0.090 41.154 40.800 0.439 0.000 1.634 106 D HN 0.741 nan 8.370 nan 0.000 0.282 107 G N 1.308 110.291 108.800 0.304 0.000 3.263 107 G HA2 0.417 4.377 3.960 0.000 0.000 0.246 107 G HA3 0.417 4.377 3.960 0.000 0.000 0.246 107 G C -0.399 174.598 174.900 0.161 0.000 0.982 107 G CA 0.369 45.590 45.100 0.200 0.000 1.897 107 G HN 0.255 nan 8.290 nan 0.000 0.624 108 V N 0.037 120.078 119.914 0.212 0.000 3.023 108 V HA 0.453 4.573 4.120 0.000 0.000 0.294 108 V C -2.555 173.590 176.094 0.084 0.000 1.324 108 V CA -1.803 60.556 62.300 0.098 0.000 0.979 108 V CB 2.924 34.755 31.823 0.013 0.000 1.093 108 V HN 0.155 nan 8.190 nan 0.000 0.434 109 P HA 0.071 nan 4.420 nan 0.000 0.263 109 P C 0.779 177.982 177.300 -0.162 0.000 1.175 109 P CA 0.318 63.418 63.100 -0.001 0.000 0.761 109 P CB 0.455 32.142 31.700 -0.022 0.000 0.794 110 E N 3.137 123.263 120.200 -0.122 0.000 2.209 110 E HA -0.283 4.067 4.350 0.000 0.000 0.196 110 E C 1.295 177.714 176.600 -0.302 0.000 0.993 110 E CA 1.544 57.736 56.400 -0.347 0.000 0.819 110 E CB -0.356 29.412 29.700 0.115 0.000 0.745 110 E HN 0.503 nan 8.360 nan 0.000 0.477 111 E N 0.348 120.440 120.200 -0.181 0.000 2.150 111 E HA -0.084 4.266 4.350 0.000 0.000 0.193 111 E C 1.947 178.423 176.600 -0.206 0.000 0.985 111 E CA 0.569 56.866 56.400 -0.171 0.000 0.814 111 E CB -0.036 29.604 29.700 -0.100 0.000 0.752 111 E HN 0.258 nan 8.360 nan 0.000 0.466 112 L N -0.144 120.949 121.223 -0.216 0.000 2.116 112 L HA 0.141 4.481 4.340 0.000 0.000 0.200 112 L C 2.217 178.899 176.870 -0.314 0.000 1.084 112 L CA 1.742 56.452 54.840 -0.217 0.000 0.766 112 L CB -1.410 40.548 42.059 -0.168 0.000 0.930 112 L HN 0.238 nan 8.230 nan 0.000 0.453 113 A N 0.549 123.118 122.820 -0.417 0.000 1.909 113 A HA -0.337 3.983 4.320 0.000 0.000 0.221 113 A C 2.448 179.776 177.584 -0.427 0.000 1.223 113 A CA 2.497 54.194 52.037 -0.568 0.000 0.658 113 A CB -0.847 17.645 19.000 -0.846 0.000 0.831 113 A HN 0.522 nan 8.150 nan 0.000 0.462 114 R N -0.669 119.591 120.500 -0.400 0.000 2.088 114 R HA -0.135 4.205 4.340 0.000 0.000 0.232 114 R C 0.850 176.991 176.300 -0.264 0.000 1.136 114 R CA 1.497 57.268 56.100 -0.547 0.000 0.926 114 R CB -0.205 29.618 30.300 -0.795 0.000 0.837 114 R HN 0.413 nan 8.270 nan 0.000 0.429 115 E N -0.245 119.806 120.200 -0.247 0.000 2.148 115 E HA 0.074 4.424 4.350 0.000 0.000 0.308 115 E C -0.714 175.787 176.600 -0.166 0.000 1.278 115 E CA 0.365 56.668 56.400 -0.161 0.000 1.368 115 E CB 0.633 30.249 29.700 -0.140 0.000 1.229 115 E HN 0.475 nan 8.360 nan 0.000 0.494 116 A N 2.363 125.084 122.820 -0.165 0.000 1.459 116 A HA 0.009 4.329 4.320 0.000 0.000 0.204 116 A C 0.876 178.391 177.584 -0.114 0.000 1.955 116 A CA -0.225 51.686 52.037 -0.209 0.000 1.576 116 A CB -0.510 18.261 19.000 -0.382 0.000 1.510 116 A HN 0.255 nan 8.150 nan 0.000 0.301 117 F N 1.878 121.846 119.950 0.031 0.000 2.407 117 F HA 0.119 4.646 4.527 0.000 0.000 0.299 117 F C 2.073 177.905 175.800 0.053 0.000 1.097 117 F CA 1.374 59.418 58.000 0.073 0.000 1.422 117 F CB -0.016 39.121 39.000 0.228 0.000 1.067 117 F HN 0.373 nan 8.300 nan 0.000 0.539 118 K N 0.887 121.397 120.400 0.184 0.000 2.031 118 K HA -0.089 4.231 4.320 0.000 0.000 0.205 118 K C 1.669 178.307 176.600 0.064 0.000 1.049 118 K CA 1.064 57.414 56.287 0.104 0.000 0.939 118 K CB -0.340 32.182 32.500 0.037 0.000 0.717 118 K HN 0.245 nan 8.250 nan 0.000 0.438 119 L N 0.714 121.954 121.223 0.028 0.000 2.749 119 L HA -0.037 4.303 4.340 0.000 0.000 0.245 119 L C 1.703 178.580 176.870 0.012 0.000 1.156 119 L CA 0.209 55.051 54.840 0.004 0.000 0.890 119 L CB -0.119 41.924 42.059 -0.027 0.000 1.036 119 L HN 0.321 nan 8.230 nan 0.000 0.441 120 A N -0.526 122.324 122.820 0.050 0.000 2.016 120 A HA 0.319 4.639 4.320 0.000 0.000 0.202 120 A C 2.295 179.920 177.584 0.068 0.000 1.632 120 A CA 0.584 52.645 52.037 0.041 0.000 0.891 120 A CB -0.486 18.549 19.000 0.059 0.000 1.103 120 A HN 0.207 nan 8.150 nan 0.000 0.547 121 A N 0.278 123.162 122.820 0.106 0.000 2.186 121 A HA 0.200 4.520 4.320 0.000 0.000 0.219 121 A C 2.152 179.777 177.584 0.068 0.000 1.159 121 A CA 1.829 53.927 52.037 0.101 0.000 0.680 121 A CB -0.759 18.308 19.000 0.112 0.000 0.787 121 A HN 1.080 nan 8.150 nan 0.000 0.467 122 A N 0.126 122.977 122.820 0.053 0.000 1.969 122 A HA -0.054 4.266 4.320 0.000 0.000 0.218 122 A C 1.355 178.957 177.584 0.029 0.000 1.169 122 A CA 1.159 53.217 52.037 0.034 0.000 0.635 122 A CB -0.109 18.904 19.000 0.023 0.000 0.810 122 A HN 0.426 nan 8.150 nan 0.000 0.445 123 K N 0.228 120.648 120.400 0.033 0.000 2.805 123 K HA 0.631 4.952 4.320 0.000 0.000 0.227 123 K C -1.277 175.350 176.600 0.045 0.000 1.207 123 K CA 0.144 56.448 56.287 0.028 0.000 1.153 123 K CB 0.111 32.622 32.500 0.019 0.000 1.688 123 K HN 0.331 nan 8.250 nan 0.000 0.467 124 L N 0.593 121.844 121.223 0.047 0.000 2.592 124 L HA 0.213 4.553 4.340 0.000 0.000 0.258 124 L C -2.056 174.839 176.870 0.042 0.000 0.926 124 L CA -1.546 53.328 54.840 0.057 0.000 0.885 124 L CB 2.759 44.872 42.059 0.090 0.000 1.380 124 L HN 0.001 nan 8.230 nan 0.000 0.415 125 P HA 0.031 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 0.698 63.813 63.100 0.025 0.000 0.889 125 P CB 0.222 31.933 31.700 0.018 0.000 0.782 126 I N 0.679 121.270 120.570 0.034 0.000 2.752 126 I HA -0.066 4.104 4.170 0.000 0.000 0.287 126 I C 0.741 176.882 176.117 0.040 0.000 1.188 126 I CA 0.172 61.492 61.300 0.034 0.000 1.427 126 I CB -0.083 37.936 38.000 0.032 0.000 1.365 126 I HN -0.073 nan 8.210 nan 0.000 0.585 127 K N 4.760 125.181 120.400 0.036 0.000 2.315 127 K HA 0.327 4.647 4.320 0.000 0.000 0.291 127 K C 0.117 176.744 176.600 0.045 0.000 1.074 127 K CA -0.554 55.757 56.287 0.041 0.000 0.936 127 K CB -0.304 32.217 32.500 0.034 0.000 1.049 127 K HN 0.730 nan 8.250 nan 0.000 0.471 128 T N -0.430 114.159 114.554 0.058 0.000 2.897 128 T HA 0.392 4.742 4.350 0.000 0.000 0.278 128 T C 0.229 174.974 174.700 0.076 0.000 0.981 128 T CA -0.638 61.499 62.100 0.061 0.000 0.973 128 T CB 1.854 70.766 68.868 0.072 0.000 1.092 128 T HN 0.487 nan 8.240 nan 0.000 0.543 129 T N -0.869 113.732 114.554 0.078 0.000 2.669 129 T HA 0.616 4.966 4.350 0.000 0.000 0.283 129 T C -1.933 172.870 174.700 0.173 0.000 1.019 129 T CA -0.798 61.375 62.100 0.122 0.000 1.039 129 T CB 1.139 70.065 68.868 0.095 0.000 1.374 129 T HN 0.564 nan 8.240 nan 0.000 0.523 130 F N 1.334 121.318 119.950 0.056 0.000 2.458 130 F HA 0.773 5.300 4.527 0.000 0.000 0.330 130 F C -0.863 174.987 175.800 0.083 0.000 1.082 130 F CA -0.284 57.767 58.000 0.086 0.000 0.995 130 F CB 1.397 40.477 39.000 0.133 0.000 1.170 130 F HN 0.342 nan 8.300 nan 0.000 0.478 131 V N 2.086 121.635 119.914 -0.607 0.000 3.159 131 V HA 0.596 4.716 4.120 0.000 0.000 0.308 131 V C -0.351 175.512 176.094 -0.387 0.000 1.190 131 V CA -0.636 61.472 62.300 -0.320 0.000 1.037 131 V CB 1.973 33.668 31.823 -0.214 0.000 1.060 131 V HN 0.935 nan 8.190 nan 0.000 0.437 132 T N -1.620 112.862 114.554 -0.120 0.000 2.870 132 T HA 0.453 4.803 4.350 0.000 0.000 0.277 132 T C 0.755 175.370 174.700 -0.142 0.000 1.000 132 T CA -0.349 61.714 62.100 -0.062 0.000 0.982 132 T CB 1.972 70.877 68.868 0.061 0.000 1.249 132 T HN 0.631 nan 8.240 nan 0.000 0.589 133 K N 0.163 120.456 120.400 -0.179 0.000 2.007 133 K HA 0.034 4.354 4.320 0.000 0.000 0.206 133 K C -0.439 176.085 176.600 -0.126 0.000 1.047 133 K CA 1.234 57.408 56.287 -0.188 0.000 0.937 133 K CB -0.663 31.706 32.500 -0.217 0.000 0.718 133 K HN 0.892 nan 8.250 nan 0.000 0.438 134 T N 0.086 114.588 114.554 -0.086 0.000 0.561 134 T HA -0.093 4.257 4.350 0.000 0.000 0.771 134 T C 0.555 175.214 174.700 -0.069 0.000 0.992 134 T CA 0.255 62.319 62.100 -0.061 0.000 4.065 134 T CB -0.561 68.274 68.868 -0.055 0.000 2.296 134 T HN 0.055 nan 8.240 nan 0.000 0.396 135 V N 2.763 122.646 119.914 -0.052 0.000 2.867 135 V HA 0.008 4.128 4.120 0.000 0.000 0.260 135 V C 1.047 177.108 176.094 -0.056 0.000 1.099 135 V CA 2.103 64.371 62.300 -0.053 0.000 1.122 135 V CB -0.597 31.204 31.823 -0.038 0.000 0.708 135 V HN 0.846 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 55.270 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