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 2qao_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 0.000 176.282 176.300 -0.030 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 2 L N 4.989 126.167 121.223 -0.076 0.000 2.664 2 L HA 0.279 4.619 4.340 -0.000 0.000 0.239 2 L C -1.463 175.219 176.870 -0.314 0.000 1.198 2 L CA 0.310 55.065 54.840 -0.142 0.000 0.976 2 L CB 0.291 42.277 42.059 -0.123 0.000 1.149 2 L HN 0.828 nan 8.230 nan 0.000 0.614 3 Q N 0.642 120.255 119.800 -0.312 0.000 2.501 3 Q HA 0.861 5.201 4.340 -0.000 0.000 0.288 3 Q C -2.760 173.025 176.000 -0.358 0.000 1.051 3 Q CA -2.181 53.295 55.803 -0.546 0.000 0.788 3 Q CB 1.413 29.660 28.738 -0.818 0.000 1.469 3 Q HN 0.192 nan 8.270 nan 0.000 0.416 4 P HA 0.038 nan 4.420 nan 0.000 0.267 4 P C -0.056 177.115 177.300 -0.216 0.000 1.209 4 P CA -0.246 62.751 63.100 -0.171 0.000 0.763 4 P CB 0.575 32.153 31.700 -0.203 0.000 0.816 5 K N 2.152 122.494 120.400 -0.097 0.000 2.442 5 K HA -0.018 4.302 4.320 -0.000 0.000 0.198 5 K C 0.859 177.417 176.600 -0.070 0.000 1.042 5 K CA 1.029 57.269 56.287 -0.079 0.000 0.958 5 K CB 0.124 32.596 32.500 -0.045 0.000 0.766 5 K HN 0.484 nan 8.250 nan 0.000 0.474 6 R N -1.033 119.422 120.500 -0.074 0.000 2.747 6 R HA 0.247 4.587 4.340 -0.000 0.000 0.272 6 R C -1.301 174.979 176.300 -0.034 0.000 1.032 6 R CA -0.328 55.744 56.100 -0.047 0.000 0.896 6 R CB 1.952 32.227 30.300 -0.041 0.000 1.253 6 R HN 0.084 nan 8.270 nan 0.000 0.461 7 T N -0.715 113.830 114.554 -0.015 0.000 2.907 7 T HA 0.156 4.506 4.350 -0.000 0.000 0.344 7 T C -0.143 174.510 174.700 -0.079 0.000 1.675 7 T CA -0.971 61.133 62.100 0.007 0.000 1.076 7 T CB 1.620 70.562 68.868 0.123 0.000 1.483 7 T HN 0.481 nan 8.240 nan 0.000 0.487 8 K N -0.029 120.261 120.400 -0.184 0.000 2.097 8 K HA 0.310 4.630 4.320 -0.000 0.000 0.205 8 K C -0.382 175.733 176.600 -0.808 0.000 1.050 8 K CA 1.222 57.167 56.287 -0.569 0.000 0.938 8 K CB -0.123 31.893 32.500 -0.807 0.000 0.718 8 K HN 0.572 nan 8.250 nan 0.000 0.442 9 F N -0.849 119.129 119.950 0.046 0.000 2.551 9 F HA 0.448 4.975 4.527 -0.000 0.000 0.316 9 F C 1.075 176.917 175.800 0.069 0.000 1.089 9 F CA -1.061 56.961 58.000 0.037 0.000 0.915 9 F CB 1.559 40.561 39.000 0.003 0.000 1.186 9 F HN -0.338 nan 8.300 nan 0.000 0.456 10 R N 0.715 121.348 120.500 0.222 0.000 2.148 10 R HA 0.099 4.439 4.340 -0.000 0.000 0.223 10 R C -0.414 175.935 176.300 0.082 0.000 1.088 10 R CA 1.006 57.200 56.100 0.157 0.000 0.985 10 R CB 0.219 30.581 30.300 0.103 0.000 0.880 10 R HN 0.603 nan 8.270 nan 0.000 0.451 11 K N 0.377 120.819 120.400 0.071 0.000 2.541 11 K HA 0.259 4.579 4.320 -0.000 0.000 0.250 11 K C -0.921 175.662 176.600 -0.028 0.000 0.950 11 K CA -0.302 55.972 56.287 -0.022 0.000 0.805 11 K CB 2.636 35.114 32.500 -0.038 0.000 1.166 11 K HN -0.070 nan 8.250 nan 0.000 0.430 12 M N 2.143 121.717 119.600 -0.044 0.000 2.471 12 M HA 0.273 4.753 4.480 -0.000 0.000 0.309 12 M C 0.253 176.552 176.300 -0.001 0.000 1.186 12 M CA -0.335 54.934 55.300 -0.052 0.000 1.008 12 M CB 0.893 33.497 32.600 0.007 0.000 1.551 12 M HN 0.683 nan 8.290 nan 0.000 0.477 13 H N 0.533 119.573 119.070 -0.050 0.000 2.172 13 H HA -0.003 4.553 4.556 -0.000 0.000 0.346 13 H C 0.622 175.924 175.328 -0.042 0.000 1.901 13 H CA 0.080 56.097 56.048 -0.051 0.000 1.403 13 H CB 0.684 30.418 29.762 -0.047 0.000 1.654 13 H HN 0.576 nan 8.280 nan 0.000 0.548 14 K N 0.013 120.469 120.400 0.094 0.000 2.063 14 K HA 0.079 4.399 4.320 -0.000 0.000 0.204 14 K C 0.855 177.477 176.600 0.037 0.000 1.039 14 K CA 0.928 57.230 56.287 0.026 0.000 0.957 14 K CB -0.200 32.289 32.500 -0.019 0.000 0.764 14 K HN 0.822 nan 8.250 nan 0.000 0.447 15 G N 1.166 109.987 108.800 0.035 0.000 2.598 15 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.269 15 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.269 15 G C -0.899 174.015 174.900 0.023 0.000 1.289 15 G CA 0.446 45.568 45.100 0.036 0.000 0.926 15 G HN 0.662 nan 8.290 nan 0.000 0.567 16 R N -1.583 118.933 120.500 0.027 0.000 2.780 16 R HA 0.430 4.770 4.340 -0.000 0.000 0.280 16 R C -0.638 175.677 176.300 0.025 0.000 1.016 16 R CA -0.779 55.334 56.100 0.022 0.000 0.854 16 R CB 0.338 30.646 30.300 0.014 0.000 1.293 16 R HN 0.666 nan 8.270 nan 0.000 0.483 17 N N -0.451 118.263 118.700 0.023 0.000 2.478 17 N HA 0.420 5.160 4.740 -0.000 0.000 0.275 17 N C -0.351 175.169 175.510 0.018 0.000 1.221 17 N CA -0.817 52.247 53.050 0.023 0.000 0.979 17 N CB 0.800 39.301 38.487 0.023 0.000 1.202 17 N HN 0.302 nan 8.380 nan 0.000 0.564 18 R N 0.468 120.978 120.500 0.017 0.000 2.522 18 R HA 0.212 4.552 4.340 -0.000 0.000 0.418 18 R C -0.056 176.251 176.300 0.012 0.000 0.973 18 R CA -0.262 55.846 56.100 0.013 0.000 1.096 18 R CB 0.081 30.389 30.300 0.013 0.000 1.449 18 R HN 0.941 nan 8.270 nan 0.000 0.622 19 G N 1.453 110.260 108.800 0.013 0.000 2.774 19 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.279 19 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.279 19 G C -0.181 174.724 174.900 0.009 0.000 1.372 19 G CA -0.203 44.904 45.100 0.011 0.000 0.913 19 G HN 0.300 nan 8.290 nan 0.000 0.562 20 L N -2.440 118.787 121.223 0.007 0.000 3.389 20 L HA -0.033 4.307 4.340 -0.000 0.000 0.644 20 L C 1.441 178.314 176.870 0.004 0.000 1.039 20 L CA 1.023 55.865 54.840 0.004 0.000 1.211 20 L CB -2.652 39.409 42.059 0.003 0.000 1.459 20 L HN 2.275 nan 8.230 nan 0.000 0.785 21 A N 3.245 126.067 122.820 0.002 0.000 2.292 21 A HA 0.489 4.809 4.320 -0.000 0.000 0.265 21 A C 1.247 178.831 177.584 -0.001 0.000 1.133 21 A CA 0.240 52.278 52.037 0.003 0.000 0.807 21 A CB 0.406 19.405 19.000 -0.001 0.000 1.102 21 A HN 0.689 nan 8.150 nan 0.000 0.502 22 Q N 0.053 119.853 119.800 0.001 0.000 2.252 22 Q HA 0.109 4.449 4.340 -0.000 0.000 0.195 22 Q C 1.358 177.353 176.000 -0.009 0.000 0.974 22 Q CA 1.178 56.980 55.803 -0.003 0.000 0.846 22 Q CB -0.971 27.768 28.738 0.002 0.000 0.943 22 Q HN 0.870 nan 8.270 nan 0.000 0.516 23 G N 1.462 110.259 108.800 -0.005 0.000 2.469 23 G HA2 0.236 4.196 3.960 -0.000 0.000 0.293 23 G HA3 0.236 4.196 3.960 -0.000 0.000 0.293 23 G C 0.175 175.063 174.900 -0.020 0.000 0.982 23 G CA 0.237 45.331 45.100 -0.009 0.000 1.401 23 G HN 0.138 nan 8.290 nan 0.000 0.453 24 T N 1.562 116.098 114.554 -0.030 0.000 3.395 24 T HA 0.058 4.408 4.350 -0.000 0.000 0.230 24 T C 0.728 175.397 174.700 -0.051 0.000 0.958 24 T CA 0.011 62.089 62.100 -0.036 0.000 1.377 24 T CB -0.018 68.831 68.868 -0.031 0.000 1.124 24 T HN 0.388 nan 8.240 nan 0.000 0.425 25 D N 3.268 123.633 120.400 -0.058 0.000 2.434 25 D HA 0.135 4.775 4.640 -0.000 0.000 0.252 25 D C 0.200 176.441 176.300 -0.099 0.000 1.185 25 D CA 0.104 54.059 54.000 -0.076 0.000 0.886 25 D CB 0.911 41.665 40.800 -0.077 0.000 1.148 25 D HN 0.147 nan 8.370 nan 0.000 0.483 26 V N 2.601 122.450 119.914 -0.108 0.000 2.644 26 V HA -0.060 4.060 4.120 -0.000 0.000 0.305 26 V C 0.393 176.363 176.094 -0.206 0.000 1.053 26 V CA 0.703 62.926 62.300 -0.128 0.000 1.186 26 V CB 0.687 32.432 31.823 -0.130 0.000 0.895 26 V HN 0.513 nan 8.190 nan 0.000 0.490 27 S N 5.810 121.334 115.700 -0.293 0.000 2.835 27 S HA 0.518 4.988 4.470 -0.000 0.000 0.248 27 S C -0.240 173.722 174.600 -1.064 0.000 1.070 27 S CA -0.119 57.741 58.200 -0.566 0.000 1.090 27 S CB 0.016 62.863 63.200 -0.588 0.000 0.978 27 S HN 0.858 nan 8.310 nan 0.000 0.510 28 F N -0.112 119.500 119.950 -0.565 0.000 2.706 28 F HA 0.365 4.892 4.527 -0.000 0.000 0.370 28 F C 1.349 176.460 175.800 -1.150 0.000 0.828 28 F CA -0.049 57.322 58.000 -1.048 0.000 1.028 28 F CB 0.007 37.927 39.000 -1.800 0.000 0.981 28 F HN 0.344 nan 8.300 nan 0.000 0.617 29 G N -0.268 108.231 108.800 -0.503 0.000 3.252 29 G HA2 0.455 4.415 3.960 -0.000 0.000 0.181 29 G HA3 0.455 4.415 3.960 -0.000 0.000 0.181 29 G C 0.178 174.960 174.900 -0.196 0.000 1.187 29 G CA 0.286 45.288 45.100 -0.163 0.000 0.886 29 G HN 0.033 nan 8.290 nan 0.000 0.615 30 S N -1.344 114.174 115.700 -0.303 0.000 2.817 30 S HA 0.515 4.985 4.470 -0.000 0.000 0.262 30 S C -0.133 173.921 174.600 -0.911 0.000 1.051 30 S CA -0.429 57.375 58.200 -0.660 0.000 1.185 30 S CB -0.008 62.662 63.200 -0.883 0.000 1.152 30 S HN 0.328 nan 8.310 nan 0.000 0.653 31 F N 0.857 120.861 119.950 0.090 0.000 3.585 31 F HA 0.824 5.351 4.527 -0.000 0.000 0.307 31 F C 0.800 176.432 175.800 -0.280 0.000 1.405 31 F CA -0.169 57.783 58.000 -0.079 0.000 0.986 31 F CB 0.186 39.317 39.000 0.219 0.000 1.695 31 F HN 0.328 nan 8.300 nan 0.000 0.470 32 G N 0.177 108.715 108.800 -0.436 0.000 2.381 32 G HA2 0.164 4.124 3.960 -0.000 0.000 0.672 32 G HA3 0.164 4.124 3.960 -0.000 0.000 0.672 32 G C -2.250 171.909 174.900 -1.235 0.000 1.324 32 G CA -1.212 43.352 45.100 -0.893 0.000 0.975 32 G HN 0.591 nan 8.290 nan 0.000 0.593 33 L N 0.216 120.928 121.223 -0.851 0.000 2.309 33 L HA 0.702 5.042 4.340 -0.000 0.000 0.282 33 L C 0.318 177.066 176.870 -0.204 0.000 1.036 33 L CA -0.971 53.603 54.840 -0.443 0.000 0.806 33 L CB 1.839 43.817 42.059 -0.135 0.000 1.220 33 L HN 0.636 nan 8.230 nan 0.000 0.429 34 K N 1.376 121.698 120.400 -0.131 0.000 2.166 34 K HA 0.622 4.942 4.320 -0.000 0.000 0.245 34 K C 0.299 176.883 176.600 -0.025 0.000 0.967 34 K CA 0.063 56.307 56.287 -0.072 0.000 0.863 34 K CB 1.814 34.280 32.500 -0.057 0.000 1.107 34 K HN 0.531 nan 8.250 nan 0.000 0.436 35 A N 1.382 124.192 122.820 -0.017 0.000 1.821 35 A HA -0.027 4.293 4.320 -0.000 0.000 0.215 35 A C 0.850 178.440 177.584 0.010 0.000 1.216 35 A CA 2.483 54.520 52.037 0.000 0.000 0.615 35 A CB -0.876 18.122 19.000 -0.002 0.000 0.862 35 A HN 0.988 nan 8.150 nan 0.000 0.450 36 V N -2.812 117.108 119.914 0.009 0.000 1.571 36 V HA -0.228 3.892 4.120 -0.000 0.000 0.066 36 V C 0.887 176.991 176.094 0.016 0.000 1.481 36 V CA 1.378 63.686 62.300 0.015 0.000 2.255 36 V CB -2.199 29.637 31.823 0.022 0.000 1.591 36 V HN 1.668 nan 8.190 nan 0.000 0.919 37 G N -1.023 107.787 108.800 0.017 0.000 2.690 37 G HA2 0.716 4.676 3.960 -0.000 0.000 0.291 37 G HA3 0.716 4.676 3.960 -0.000 0.000 0.291 37 G C -0.798 174.112 174.900 0.017 0.000 1.403 37 G CA -0.764 44.346 45.100 0.017 0.000 0.864 37 G HN 0.305 nan 8.290 nan 0.000 0.480 38 R N -0.793 119.717 120.500 0.017 0.000 2.519 38 R HA 0.823 5.163 4.340 -0.000 0.000 0.244 38 R C 0.591 176.903 176.300 0.020 0.000 1.241 38 R CA 0.300 56.411 56.100 0.017 0.000 1.120 38 R CB 0.481 30.791 30.300 0.016 0.000 1.333 38 R HN 1.490 nan 8.270 nan 0.000 0.587 39 G N -0.251 108.562 108.800 0.022 0.000 2.384 39 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.668 39 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.668 39 G C -1.619 173.298 174.900 0.028 0.000 1.280 39 G CA -0.896 44.218 45.100 0.023 0.000 0.992 39 G HN 0.716 nan 8.290 nan 0.000 0.512 40 R N -0.996 119.522 120.500 0.029 0.000 2.621 40 R HA 0.747 5.087 4.340 -0.000 0.000 0.284 40 R C -0.829 175.484 176.300 0.023 0.000 0.998 40 R CA -1.118 55.004 56.100 0.036 0.000 0.895 40 R CB 1.714 32.045 30.300 0.052 0.000 1.195 40 R HN 0.477 nan 8.270 nan 0.000 0.450 41 L N 2.335 123.573 121.223 0.024 0.000 2.265 41 L HA 0.314 4.654 4.340 -0.000 0.000 0.288 41 L C 0.438 177.305 176.870 -0.005 0.000 1.058 41 L CA -0.733 54.113 54.840 0.011 0.000 0.809 41 L CB 1.833 43.904 42.059 0.020 0.000 1.179 41 L HN 0.813 nan 8.230 nan 0.000 0.429 42 T N 2.000 116.520 114.554 -0.057 0.000 3.650 42 T HA 0.075 4.425 4.350 -0.000 0.000 0.254 42 T C 1.507 176.174 174.700 -0.054 0.000 1.130 42 T CA 0.629 62.651 62.100 -0.131 0.000 0.984 42 T CB -0.222 68.472 68.868 -0.289 0.000 1.039 42 T HN 0.863 nan 8.240 nan 0.000 0.586 43 A N 2.123 124.936 122.820 -0.012 0.000 1.285 43 A HA -0.449 3.871 4.320 -0.000 0.000 0.233 43 A C 1.813 179.394 177.584 -0.005 0.000 0.551 43 A CA 2.435 54.462 52.037 -0.018 0.000 1.094 43 A CB -1.790 17.202 19.000 -0.012 0.000 1.471 43 A HN 0.544 nan 8.150 nan 0.000 0.723 44 R N 0.160 120.655 120.500 -0.008 0.000 2.154 44 R HA -0.265 4.075 4.340 -0.000 0.000 0.248 44 R C 2.391 178.692 176.300 0.001 0.000 1.155 44 R CA 2.414 58.511 56.100 -0.004 0.000 0.979 44 R CB -0.344 29.945 30.300 -0.018 0.000 0.869 44 R HN 0.890 nan 8.270 nan 0.000 0.452 45 Q N 0.318 120.117 119.800 -0.002 0.000 1.994 45 Q HA -0.142 4.198 4.340 -0.000 0.000 0.198 45 Q C 2.357 178.399 176.000 0.069 0.000 0.976 45 Q CA 1.745 57.559 55.803 0.020 0.000 0.828 45 Q CB -0.486 28.259 28.738 0.012 0.000 0.894 45 Q HN 0.561 nan 8.270 nan 0.000 0.432 46 I N -0.732 119.897 120.570 0.100 0.000 2.399 46 I HA -0.237 3.933 4.170 -0.000 0.000 0.254 46 I C 2.104 178.343 176.117 0.203 0.000 1.146 46 I CA 1.561 62.993 61.300 0.219 0.000 1.412 46 I CB -0.149 37.941 38.000 0.149 0.000 1.076 46 I HN 0.138 nan 8.210 nan 0.000 0.432 47 E N 1.494 121.752 120.200 0.096 0.000 2.122 47 E HA -0.010 4.340 4.350 -0.000 0.000 0.190 47 E C 2.334 178.954 176.600 0.034 0.000 0.977 47 E CA 1.138 57.577 56.400 0.064 0.000 0.820 47 E CB 0.122 29.841 29.700 0.031 0.000 0.770 47 E HN 0.639 nan 8.360 nan 0.000 0.462 48 A N 0.988 123.824 122.820 0.026 0.000 1.969 48 A HA -0.028 4.292 4.320 -0.000 0.000 0.218 48 A C 2.290 179.870 177.584 -0.007 0.000 1.169 48 A CA 1.737 53.778 52.037 0.006 0.000 0.635 48 A CB -0.326 18.678 19.000 0.005 0.000 0.810 48 A HN 0.269 nan 8.150 nan 0.000 0.445 49 A N -0.350 122.471 122.820 0.002 0.000 1.898 49 A HA -0.032 4.288 4.320 -0.000 0.000 0.214 49 A C 2.202 179.699 177.584 -0.145 0.000 1.183 49 A CA 1.289 53.294 52.037 -0.053 0.000 0.622 49 A CB -0.489 18.497 19.000 -0.022 0.000 0.824 49 A HN 0.516 nan 8.150 nan 0.000 0.444 50 R N 0.032 120.461 120.500 -0.118 0.000 2.096 50 R HA -0.204 4.136 4.340 -0.000 0.000 0.240 50 R C 2.302 178.540 176.300 -0.103 0.000 1.139 50 R CA 1.932 57.953 56.100 -0.131 0.000 0.952 50 R CB -0.318 30.001 30.300 0.032 0.000 0.854 50 R HN 0.535 nan 8.270 nan 0.000 0.436 51 R N -0.074 120.389 120.500 -0.062 0.000 2.091 51 R HA -0.130 4.210 4.340 -0.000 0.000 0.238 51 R C 2.420 178.675 176.300 -0.074 0.000 1.136 51 R CA 1.419 57.485 56.100 -0.056 0.000 0.959 51 R CB -0.478 29.801 30.300 -0.035 0.000 0.856 51 R HN 0.311 nan 8.270 nan 0.000 0.437 52 A N 1.415 124.185 122.820 -0.082 0.000 1.865 52 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 52 A C 2.236 179.747 177.584 -0.121 0.000 1.191 52 A CA 1.646 53.631 52.037 -0.087 0.000 0.623 52 A CB -0.543 18.410 19.000 -0.077 0.000 0.826 52 A HN 0.203 nan 8.150 nan 0.000 0.444 53 M N -0.837 118.660 119.600 -0.170 0.000 2.163 53 M HA -0.216 4.264 4.480 -0.000 0.000 0.258 53 M C 2.360 178.556 176.300 -0.174 0.000 1.071 53 M CA 2.525 57.687 55.300 -0.230 0.000 1.093 53 M CB -0.934 31.497 32.600 -0.282 0.000 1.285 53 M HN 0.531 nan 8.290 nan 0.000 0.420 54 T N -0.605 113.869 114.554 -0.133 0.000 2.597 54 T HA -0.221 4.129 4.350 -0.000 0.000 0.267 54 T C 1.296 175.943 174.700 -0.088 0.000 1.053 54 T CA 1.449 63.489 62.100 -0.101 0.000 1.165 54 T CB -0.463 68.359 68.868 -0.077 0.000 0.863 54 T HN 0.185 nan 8.240 nan 0.000 0.427 55 R N 1.590 122.043 120.500 -0.079 0.000 4.874 55 R HA 0.346 4.686 4.340 -0.000 0.000 0.173 55 R C 0.387 176.642 176.300 -0.074 0.000 2.034 55 R CA 0.497 56.558 56.100 -0.066 0.000 1.630 55 R CB -1.078 29.190 30.300 -0.054 0.000 1.372 55 R HN 0.420 nan 8.270 nan 0.000 0.843 56 A N -0.835 121.935 122.820 -0.084 0.000 1.544 56 A HA 0.001 4.321 4.320 -0.000 0.000 0.206 56 A C 0.983 178.512 177.584 -0.093 0.000 1.895 56 A CA 0.190 52.173 52.037 -0.091 0.000 1.585 56 A CB -0.154 18.776 19.000 -0.117 0.000 1.485 56 A HN 0.122 nan 8.150 nan 0.000 0.342 57 V N 0.727 120.576 119.914 -0.109 0.000 2.913 57 V HA -0.133 3.987 4.120 -0.000 0.000 0.260 57 V C 1.726 177.781 176.094 -0.066 0.000 1.098 57 V CA 2.498 64.741 62.300 -0.095 0.000 1.121 57 V CB -0.583 31.177 31.823 -0.106 0.000 0.714 57 V HN 0.679 nan 8.190 nan 0.000 0.487 58 K N -1.452 118.910 120.400 -0.063 0.000 8.623 58 K HA -0.303 4.017 4.320 -0.000 0.000 0.494 58 K C 1.515 178.089 176.600 -0.043 0.000 0.366 58 K CA 2.560 58.818 56.287 -0.048 0.000 1.954 58 K CB -0.771 31.706 32.500 -0.039 0.000 0.699 58 K HN 0.486 nan 8.250 nan 0.000 0.968 59 R N -0.334 120.142 120.500 -0.040 0.000 4.282 59 R HA 0.037 4.377 4.340 -0.000 0.000 0.093 59 R C -1.047 175.235 176.300 -0.031 0.000 0.657 59 R CA 0.341 56.420 56.100 -0.036 0.000 0.538 59 R CB 0.029 30.314 30.300 -0.026 0.000 0.704 59 R HN 0.297 nan 8.270 nan 0.000 0.349 60 Q N 1.758 121.548 119.800 -0.017 0.000 3.520 60 Q HA 0.211 4.551 4.340 -0.000 0.000 0.395 60 Q C -0.077 175.927 176.000 0.006 0.000 1.035 60 Q CA 1.142 56.944 55.803 -0.001 0.000 1.260 60 Q CB -0.322 28.421 28.738 0.009 0.000 1.061 60 Q HN 0.672 nan 8.270 nan 0.000 0.469 61 G N 1.366 110.175 108.800 0.014 0.000 2.453 61 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.665 61 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.665 61 G C -1.659 173.225 174.900 -0.028 0.000 1.411 61 G CA -0.684 44.437 45.100 0.036 0.000 0.889 61 G HN 0.658 nan 8.290 nan 0.000 0.651 62 K N 0.292 120.671 120.400 -0.035 0.000 2.182 62 K HA 0.772 5.092 4.320 -0.000 0.000 0.262 62 K C -0.288 176.070 176.600 -0.403 0.000 0.957 62 K CA -0.871 55.232 56.287 -0.306 0.000 0.842 62 K CB 0.877 33.135 32.500 -0.404 0.000 1.099 62 K HN 0.426 nan 8.250 nan 0.000 0.438 63 I N 2.606 122.861 120.570 -0.525 0.000 2.693 63 I HA 0.496 4.666 4.170 -0.000 0.000 0.303 63 I C -0.676 175.166 176.117 -0.459 0.000 1.025 63 I CA -0.514 60.642 61.300 -0.240 0.000 1.086 63 I CB 1.207 39.168 38.000 -0.064 0.000 1.268 63 I HN 0.479 nan 8.210 nan 0.000 0.440 64 W N 4.562 125.963 121.300 0.167 0.000 2.962 64 W HA 0.624 5.284 4.660 0.000 0.000 0.341 64 W C -0.935 175.667 176.519 0.139 0.000 1.155 64 W CA -0.492 56.894 57.345 0.069 0.000 1.165 64 W CB 1.938 31.384 29.460 -0.024 0.000 1.435 64 W HN 0.222 nan 8.180 nan 0.000 0.546 65 I N 2.612 123.320 120.570 0.230 0.000 2.796 65 I HA 0.196 4.366 4.170 -0.000 0.000 0.279 65 I C 1.255 177.363 176.117 -0.015 0.000 1.289 65 I CA -0.527 60.794 61.300 0.034 0.000 1.021 65 I CB 0.970 39.024 38.000 0.090 0.000 1.414 65 I HN 0.331 nan 8.210 nan 0.000 0.562 66 R N 1.344 121.824 120.500 -0.034 0.000 2.303 66 R HA -0.046 4.294 4.340 -0.000 0.000 0.225 66 R C 0.796 177.089 176.300 -0.010 0.000 1.114 66 R CA 0.799 56.888 56.100 -0.019 0.000 1.007 66 R CB -0.127 30.176 30.300 0.004 0.000 0.861 66 R HN 0.518 nan 8.270 nan 0.000 0.471 67 V N -2.047 117.829 119.914 -0.064 0.000 2.785 67 V HA 0.506 4.626 4.120 -0.000 0.000 0.300 67 V C -0.389 175.791 176.094 0.143 0.000 1.062 67 V CA -0.714 61.580 62.300 -0.009 0.000 1.029 67 V CB 1.061 32.814 31.823 -0.117 0.000 1.024 67 V HN -0.081 nan 8.190 nan 0.000 0.477 68 F N 4.160 124.091 119.950 -0.032 0.000 2.628 68 F HA 0.662 5.189 4.527 -0.000 0.000 0.309 68 F C -2.200 173.622 175.800 0.037 0.000 1.108 68 F CA -1.625 56.371 58.000 -0.006 0.000 0.971 68 F CB 2.553 41.546 39.000 -0.011 0.000 1.279 68 F HN 0.487 nan 8.300 nan 0.000 0.441 69 P HA -0.098 nan 4.420 nan 0.000 0.202 69 P C 0.315 177.685 177.300 0.117 0.000 1.189 69 P CA 2.419 65.451 63.100 -0.113 0.000 0.921 69 P CB 0.215 31.801 31.700 -0.189 0.000 0.756 70 D N -1.820 118.655 120.400 0.126 0.000 2.673 70 D HA -0.236 4.404 4.640 -0.000 0.000 0.186 70 D C 0.194 176.822 176.300 0.547 0.000 1.079 70 D CA 1.993 56.187 54.000 0.323 0.000 1.050 70 D CB -1.914 39.104 40.800 0.364 0.000 1.118 70 D HN 0.361 nan 8.370 nan 0.000 0.426 71 K N 0.250 120.940 120.400 0.483 0.000 2.253 71 K HA 0.384 4.704 4.320 -0.000 0.000 0.277 71 K C -1.999 174.667 176.600 0.110 0.000 1.053 71 K CA -2.030 54.441 56.287 0.307 0.000 0.892 71 K CB 1.520 34.123 32.500 0.172 0.000 1.102 71 K HN -0.164 nan 8.250 nan 0.000 0.469 72 P HA -0.183 nan 4.420 nan 0.000 0.205 72 P C -0.597 176.263 177.300 -0.734 0.000 1.164 72 P CA 0.738 63.178 63.100 -1.099 0.000 0.938 72 P CB 0.031 31.309 31.700 -0.704 0.000 0.777 73 I N -1.831 118.469 120.570 -0.450 0.000 7.386 73 I HA -0.139 4.031 4.170 -0.000 0.000 0.126 73 I C 0.719 176.490 176.117 -0.577 0.000 1.839 73 I CA 0.306 61.356 61.300 -0.415 0.000 2.038 73 I CB -2.767 35.010 38.000 -0.371 0.000 3.643 73 I HN 0.210 nan 8.210 nan 0.000 0.169 74 T N 2.282 116.614 114.554 -0.370 0.000 2.773 74 T HA 0.679 5.029 4.350 -0.000 0.000 0.337 74 T C 0.096 174.625 174.700 -0.286 0.000 1.086 74 T CA 0.177 62.087 62.100 -0.317 0.000 0.998 74 T CB 2.706 71.461 68.868 -0.190 0.000 1.281 74 T HN 0.749 nan 8.240 nan 0.000 0.525 75 E N -1.280 118.809 120.200 -0.185 0.000 2.419 75 E HA 0.288 4.638 4.350 -0.000 0.000 0.285 75 E C -1.880 174.674 176.600 -0.077 0.000 1.079 75 E CA -0.748 55.580 56.400 -0.120 0.000 0.864 75 E CB 1.440 31.068 29.700 -0.119 0.000 1.216 75 E HN 0.640 nan 8.360 nan 0.000 0.428 76 K N 3.110 123.481 120.400 -0.048 0.000 2.182 76 K HA 0.472 4.792 4.320 -0.000 0.000 0.262 76 K C -2.343 174.244 176.600 -0.021 0.000 0.957 76 K CA -1.856 54.410 56.287 -0.034 0.000 0.842 76 K CB 1.552 34.035 32.500 -0.028 0.000 1.099 76 K HN 0.317 nan 8.250 nan 0.000 0.438 77 P HA -0.135 nan 4.420 nan 0.000 0.273 77 P C 0.395 177.692 177.300 -0.006 0.000 1.248 77 P CA -0.163 62.931 63.100 -0.010 0.000 0.817 77 P CB 0.352 32.047 31.700 -0.009 0.000 0.995 78 L N -0.406 120.816 121.223 -0.002 0.000 1.861 78 L HA 0.073 4.413 4.340 -0.000 0.000 0.236 78 L C 1.194 178.063 176.870 -0.002 0.000 1.072 78 L CA 0.884 55.724 54.840 -0.000 0.000 1.324 78 L CB -1.937 40.123 42.059 0.002 0.000 1.126 78 L HN 0.208 nan 8.230 nan 0.000 0.635 79 A N 0.282 123.101 122.820 -0.001 0.000 2.993 79 A HA 0.456 4.776 4.320 -0.000 0.000 0.281 79 A C -0.227 177.355 177.584 -0.003 0.000 1.847 79 A CA 0.217 52.253 52.037 -0.002 0.000 1.470 79 A CB -1.258 17.741 19.000 -0.001 0.000 1.028 79 A HN 0.379 nan 8.150 nan 0.000 0.604 80 V N 2.962 122.874 119.914 -0.005 0.000 2.709 80 V HA 0.554 4.674 4.120 -0.000 0.000 0.308 80 V C 0.356 176.446 176.094 -0.007 0.000 1.062 80 V CA -1.054 61.242 62.300 -0.006 0.000 0.901 80 V CB 1.721 33.539 31.823 -0.008 0.000 1.003 80 V HN 0.959 nan 8.190 nan 0.000 0.425 81 R N 4.240 124.736 120.500 -0.007 0.000 2.971 81 R HA 0.215 4.555 4.340 -0.000 0.000 0.278 81 R C 0.197 176.491 176.300 -0.009 0.000 1.022 81 R CA 0.313 56.408 56.100 -0.007 0.000 1.187 81 R CB 0.249 30.545 30.300 -0.007 0.000 1.126 81 R HN 0.725 nan 8.270 nan 0.000 0.510 82 M N 0.608 120.202 119.600 -0.010 0.000 2.444 82 M HA 0.225 4.705 4.480 -0.000 0.000 0.319 82 M C 0.194 176.486 176.300 -0.013 0.000 1.183 82 M CA 0.013 55.305 55.300 -0.012 0.000 1.032 82 M CB 1.272 33.865 32.600 -0.012 0.000 1.569 82 M HN 0.835 nan 8.290 nan 0.000 0.468 83 G N 3.276 112.067 108.800 -0.016 0.000 2.193 83 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.232 83 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.232 83 G C 0.180 175.072 174.900 -0.013 0.000 0.628 83 G CA 0.247 45.337 45.100 -0.016 0.000 1.056 83 G HN 0.656 nan 8.290 nan 0.000 0.328 84 K N 0.790 121.182 120.400 -0.013 0.000 2.788 84 K HA 0.443 4.763 4.320 -0.000 0.000 0.190 84 K C 0.590 177.183 176.600 -0.010 0.000 1.143 84 K CA 0.183 56.464 56.287 -0.011 0.000 1.099 84 K CB 0.836 33.330 32.500 -0.010 0.000 0.767 84 K HN 2.045 nan 8.250 nan 0.000 0.466 85 G N 1.993 110.786 108.800 -0.012 0.000 3.055 85 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.685 85 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.685 85 G C -0.863 174.027 174.900 -0.016 0.000 1.212 85 G CA -0.989 44.104 45.100 -0.011 0.000 0.822 85 G HN 0.139 nan 8.290 nan 0.000 0.610 86 K N 1.201 121.591 120.400 -0.016 0.000 2.491 86 K HA 0.410 4.730 4.320 -0.000 0.000 0.279 86 K C 1.439 178.019 176.600 -0.034 0.000 1.026 86 K CA 0.705 56.977 56.287 -0.024 0.000 1.070 86 K CB 0.107 32.597 32.500 -0.017 0.000 0.887 86 K HN 1.319 nan 8.250 nan 0.000 0.481 87 G N 3.582 112.354 108.800 -0.046 0.000 2.771 87 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.242 87 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.242 87 G C -0.512 174.346 174.900 -0.070 0.000 1.233 87 G CA -0.595 44.472 45.100 -0.055 0.000 0.858 87 G HN 0.905 nan 8.290 nan 0.000 0.591 88 N N -1.181 117.477 118.700 -0.070 0.000 2.513 88 N HA 0.302 5.042 4.740 -0.000 0.000 0.274 88 N C -0.114 175.314 175.510 -0.136 0.000 1.189 88 N CA -0.809 52.194 53.050 -0.078 0.000 0.975 88 N CB 0.936 39.394 38.487 -0.049 0.000 1.157 88 N HN 0.283 nan 8.380 nan 0.000 0.465 89 V N 0.375 120.192 119.914 -0.162 0.000 2.599 89 V HA 0.002 4.122 4.120 -0.000 0.000 0.300 89 V C 1.136 177.080 176.094 -0.250 0.000 1.034 89 V CA 0.243 62.372 62.300 -0.286 0.000 1.115 89 V CB 0.342 31.972 31.823 -0.322 0.000 0.934 89 V HN 0.780 nan 8.190 nan 0.000 0.485 90 E N 2.858 122.836 120.200 -0.370 0.000 2.192 90 E HA 0.203 4.553 4.350 -0.000 0.000 0.196 90 E C 0.313 176.831 176.600 -0.137 0.000 0.922 90 E CA 0.668 56.929 56.400 -0.232 0.000 0.924 90 E CB 0.288 29.842 29.700 -0.244 0.000 0.911 90 E HN 0.802 nan 8.360 nan 0.000 0.478 91 Y N -3.544 116.658 120.300 -0.163 0.000 3.123 91 Y HA 0.708 5.258 4.550 -0.000 0.000 0.305 91 Y C -1.181 174.543 175.900 -0.292 0.000 1.560 91 Y CA -1.616 56.438 58.100 -0.077 0.000 1.048 91 Y CB 0.678 39.136 38.460 -0.004 0.000 1.380 91 Y HN -0.183 nan 8.280 nan 0.000 0.618 92 W N 0.868 122.396 121.300 0.381 0.000 2.934 92 W HA 0.616 5.276 4.660 -0.000 0.000 0.333 92 W C -1.323 175.309 176.519 0.188 0.000 1.035 92 W CA -0.688 56.773 57.345 0.193 0.000 1.256 92 W CB 1.847 31.330 29.460 0.039 0.000 1.306 92 W HN 0.474 nan 8.180 nan 0.000 0.430 93 V N 2.862 122.997 119.914 0.368 0.000 3.109 93 V HA 0.869 4.989 4.120 -0.000 0.000 0.317 93 V C -0.350 175.837 176.094 0.155 0.000 1.074 93 V CA -0.847 61.583 62.300 0.217 0.000 1.033 93 V CB 1.807 33.759 31.823 0.215 0.000 1.111 93 V HN 0.530 nan 8.190 nan 0.000 0.458 94 A N 4.502 127.376 122.820 0.089 0.000 2.409 94 A HA 0.628 4.948 4.320 -0.000 0.000 0.300 94 A C -0.988 176.635 177.584 0.066 0.000 1.273 94 A CA -0.539 51.541 52.037 0.072 0.000 0.774 94 A CB 0.455 19.471 19.000 0.026 0.000 1.144 94 A HN 0.665 nan 8.150 nan 0.000 0.472 95 L N 3.532 124.802 121.223 0.079 0.000 2.597 95 L HA 0.244 4.584 4.340 -0.000 0.000 0.271 95 L C 0.293 177.193 176.870 0.049 0.000 1.157 95 L CA 0.901 55.779 54.840 0.063 0.000 0.928 95 L CB -0.422 41.677 42.059 0.067 0.000 1.216 95 L HN 0.644 nan 8.230 nan 0.000 0.481 96 I N 2.004 122.595 120.570 0.036 0.000 3.002 96 I HA 0.764 4.934 4.170 -0.000 0.000 0.310 96 I C -0.885 175.245 176.117 0.021 0.000 1.087 96 I CA -0.703 60.612 61.300 0.024 0.000 1.017 96 I CB 2.142 40.150 38.000 0.014 0.000 1.226 96 I HN 0.608 nan 8.210 nan 0.000 0.443 97 Q N 1.971 121.780 119.800 0.015 0.000 2.565 97 Q HA 0.597 4.937 4.340 -0.000 0.000 0.294 97 Q C -3.108 172.897 176.000 0.009 0.000 1.005 97 Q CA -2.184 53.628 55.803 0.014 0.000 0.771 97 Q CB 1.025 29.772 28.738 0.015 0.000 1.486 97 Q HN 0.385 nan 8.270 nan 0.000 0.422 98 P HA 0.058 nan 4.420 nan 0.000 0.259 98 P C 0.445 177.746 177.300 0.001 0.000 1.163 98 P CA 2.572 65.675 63.100 0.006 0.000 0.760 98 P CB -0.110 31.594 31.700 0.008 0.000 0.762 99 G N 1.213 110.011 108.800 -0.003 0.000 2.130 99 G HA2 -0.182 3.779 3.960 -0.000 0.000 0.216 99 G HA3 -0.182 3.779 3.960 -0.000 0.000 0.216 99 G C 0.069 174.959 174.900 -0.015 0.000 0.999 99 G CA -0.454 44.640 45.100 -0.010 0.000 0.686 99 G HN 0.466 nan 8.290 nan 0.000 0.515 100 K N 0.551 120.941 120.400 -0.016 0.000 2.172 100 K HA 0.535 4.855 4.320 -0.000 0.000 0.276 100 K C 0.321 176.896 176.600 -0.042 0.000 1.013 100 K CA -0.695 55.578 56.287 -0.023 0.000 0.913 100 K CB 1.677 34.167 32.500 -0.017 0.000 1.055 100 K HN 0.423 nan 8.250 nan 0.000 0.461 101 V N 7.410 127.296 119.914 -0.047 0.000 2.267 101 V HA 0.008 4.128 4.120 -0.000 0.000 0.254 101 V C 1.356 177.391 176.094 -0.100 0.000 1.144 101 V CA -0.215 62.046 62.300 -0.065 0.000 0.992 101 V CB -0.415 31.384 31.823 -0.040 0.000 1.199 101 V HN 0.619 nan 8.190 nan 0.000 0.493 102 L N 5.924 127.071 121.223 -0.127 0.000 1.943 102 L HA -0.023 4.317 4.340 -0.000 0.000 0.215 102 L C 0.697 177.256 176.870 -0.519 0.000 1.074 102 L CA 2.133 56.804 54.840 -0.283 0.000 0.759 102 L CB -1.031 40.983 42.059 -0.076 0.000 0.888 102 L HN 0.591 nan 8.230 nan 0.000 0.433 103 Y N -2.057 118.243 120.300 0.001 0.000 2.698 103 Y HA 0.553 5.103 4.550 -0.000 0.000 0.332 103 Y C -0.213 175.759 175.900 0.118 0.000 1.119 103 Y CA -1.140 57.038 58.100 0.130 0.000 1.109 103 Y CB 1.252 39.893 38.460 0.302 0.000 1.308 103 Y HN -0.051 nan 8.280 nan 0.000 0.499 104 E N 0.987 121.524 120.200 0.562 0.000 2.311 104 E HA 0.461 4.811 4.350 -0.000 0.000 0.281 104 E C -1.530 175.564 176.600 0.823 0.000 0.905 104 E CA -0.454 56.278 56.400 0.553 0.000 0.778 104 E CB 1.962 31.912 29.700 0.416 0.000 1.240 104 E HN 0.485 nan 8.360 nan 0.000 0.410 105 M N 1.909 121.993 119.600 0.808 0.000 2.662 105 M HA 0.359 4.839 4.480 -0.000 0.000 0.310 105 M C -0.400 176.342 176.300 0.737 0.000 1.204 105 M CA -0.098 55.655 55.300 0.755 0.000 0.891 105 M CB 1.791 34.779 32.600 0.647 0.000 1.732 105 M HN 0.687 nan 8.290 nan 0.000 0.467 106 D N -0.223 120.550 120.400 0.621 0.000 2.181 106 D HA 0.091 4.731 4.640 -0.000 0.000 0.282 106 D C 0.963 177.503 176.300 0.400 0.000 1.244 106 D CA 0.296 54.551 54.000 0.424 0.000 1.190 106 D CB 0.019 41.037 40.800 0.364 0.000 1.845 106 D HN 0.734 nan 8.370 nan 0.000 0.485 107 G N 1.298 110.282 108.800 0.307 0.000 3.356 107 G HA2 0.415 4.375 3.960 -0.000 0.000 0.239 107 G HA3 0.415 4.375 3.960 -0.000 0.000 0.239 107 G C -0.278 174.729 174.900 0.179 0.000 1.252 107 G CA 0.366 45.589 45.100 0.205 0.000 1.611 107 G HN 0.210 nan 8.290 nan 0.000 0.580 108 V N -0.548 119.520 119.914 0.256 0.000 3.098 108 V HA 0.382 4.502 4.120 -0.000 0.000 0.294 108 V C -2.406 173.788 176.094 0.166 0.000 1.351 108 V CA -1.631 60.759 62.300 0.150 0.000 0.999 108 V CB 3.048 34.905 31.823 0.057 0.000 1.104 108 V HN 0.098 nan 8.190 nan 0.000 0.438 109 P HA 0.056 nan 4.420 nan 0.000 0.266 109 P C 0.683 177.902 177.300 -0.134 0.000 1.193 109 P CA 0.234 63.359 63.100 0.041 0.000 0.770 109 P CB 0.400 32.099 31.700 -0.001 0.000 0.836 110 E N 1.919 122.085 120.200 -0.056 0.000 2.268 110 E HA -0.245 4.105 4.350 -0.000 0.000 0.195 110 E C 0.947 177.361 176.600 -0.310 0.000 0.995 110 E CA 1.358 57.587 56.400 -0.286 0.000 0.836 110 E CB -0.225 29.591 29.700 0.193 0.000 0.763 110 E HN 0.364 nan 8.360 nan 0.000 0.491 111 E N 0.492 120.584 120.200 -0.180 0.000 2.216 111 E HA 0.006 4.356 4.350 -0.000 0.000 0.192 111 E C 1.771 178.264 176.600 -0.179 0.000 0.988 111 E CA 0.166 56.466 56.400 -0.166 0.000 0.834 111 E CB -0.001 29.643 29.700 -0.094 0.000 0.772 111 E HN 0.211 nan 8.360 nan 0.000 0.479 112 L N -0.059 121.054 121.223 -0.183 0.000 2.022 112 L HA 0.060 4.400 4.340 -0.000 0.000 0.204 112 L C 2.081 178.824 176.870 -0.213 0.000 1.076 112 L CA 1.866 56.606 54.840 -0.166 0.000 0.749 112 L CB -1.330 40.651 42.059 -0.131 0.000 0.903 112 L HN 0.189 nan 8.230 nan 0.000 0.439 113 A N 0.439 123.078 122.820 -0.302 0.000 1.940 113 A HA -0.336 3.984 4.320 -0.000 0.000 0.221 113 A C 2.414 180.040 177.584 0.069 0.000 1.190 113 A CA 2.404 54.287 52.037 -0.257 0.000 0.647 113 A CB -0.787 17.927 19.000 -0.476 0.000 0.821 113 A HN 0.559 nan 8.150 nan 0.000 0.457 114 R N -0.453 119.983 120.500 -0.107 0.000 2.113 114 R HA -0.155 4.185 4.340 -0.000 0.000 0.231 114 R C 1.010 177.287 176.300 -0.037 0.000 1.129 114 R CA 1.730 57.666 56.100 -0.274 0.000 0.915 114 R CB -0.228 29.742 30.300 -0.550 0.000 0.837 114 R HN 0.354 nan 8.270 nan 0.000 0.430 115 E N -0.394 119.745 120.200 -0.101 0.000 2.515 115 E HA 0.096 4.446 4.350 -0.000 0.000 0.315 115 E C -0.729 175.821 176.600 -0.083 0.000 1.523 115 E CA 0.353 56.714 56.400 -0.065 0.000 1.704 115 E CB 0.719 30.374 29.700 -0.076 0.000 1.395 115 E HN 0.508 nan 8.360 nan 0.000 0.490 116 A N 0.704 123.472 122.820 -0.087 0.000 1.806 116 A HA 0.104 4.424 4.320 -0.000 0.000 0.193 116 A C 0.960 178.412 177.584 -0.220 0.000 1.883 116 A CA -0.212 51.696 52.037 -0.215 0.000 1.434 116 A CB -0.179 18.597 19.000 -0.373 0.000 1.505 116 A HN 0.234 nan 8.150 nan 0.000 0.364 117 F N 1.218 121.210 119.950 0.070 0.000 2.569 117 F HA 0.204 4.731 4.527 -0.000 0.000 0.295 117 F C 1.992 177.832 175.800 0.067 0.000 1.115 117 F CA 1.259 59.304 58.000 0.074 0.000 1.450 117 F CB 0.189 39.295 39.000 0.178 0.000 1.107 117 F HN 0.283 nan 8.300 nan 0.000 0.563 118 K N 0.758 121.289 120.400 0.219 0.000 2.148 118 K HA -0.064 4.256 4.320 -0.000 0.000 0.204 118 K C 1.609 178.252 176.600 0.072 0.000 1.050 118 K CA 1.247 57.613 56.287 0.131 0.000 0.942 118 K CB -0.199 32.346 32.500 0.076 0.000 0.724 118 K HN 0.294 nan 8.250 nan 0.000 0.446 119 L N 0.035 121.279 121.223 0.035 0.000 2.509 119 L HA 0.119 4.459 4.340 -0.000 0.000 0.222 119 L C 2.164 179.034 176.870 0.000 0.000 1.123 119 L CA 0.342 55.182 54.840 0.000 0.000 0.856 119 L CB -0.079 41.959 42.059 -0.035 0.000 0.985 119 L HN 0.295 nan 8.230 nan 0.000 0.456 120 A N 0.221 123.059 122.820 0.029 0.000 1.859 120 A HA 0.076 4.396 4.320 -0.000 0.000 0.212 120 A C 2.443 180.061 177.584 0.058 0.000 1.238 120 A CA 0.950 52.997 52.037 0.017 0.000 0.613 120 A CB -0.689 18.338 19.000 0.046 0.000 0.904 120 A HN 0.257 nan 8.150 nan 0.000 0.457 121 A N 0.096 122.982 122.820 0.109 0.000 2.139 121 A HA 0.095 4.415 4.320 -0.000 0.000 0.221 121 A C 2.306 179.929 177.584 0.067 0.000 1.159 121 A CA 2.015 54.113 52.037 0.101 0.000 0.662 121 A CB -0.961 18.107 19.000 0.113 0.000 0.796 121 A HN 1.111 nan 8.150 nan 0.000 0.463 122 A N 0.528 123.378 122.820 0.051 0.000 1.884 122 A HA -0.168 4.152 4.320 -0.000 0.000 0.219 122 A C 1.350 178.951 177.584 0.027 0.000 1.197 122 A CA 1.658 53.714 52.037 0.032 0.000 0.637 122 A CB -0.328 18.683 19.000 0.018 0.000 0.827 122 A HN 0.471 nan 8.150 nan 0.000 0.450 123 K N 0.246 120.661 120.400 0.026 0.000 2.229 123 K HA 0.639 4.959 4.320 -0.000 0.000 0.247 123 K C -1.254 175.369 176.600 0.040 0.000 1.117 123 K CA 0.256 56.557 56.287 0.023 0.000 1.036 123 K CB 0.154 32.661 32.500 0.013 0.000 1.654 123 K HN 0.403 nan 8.250 nan 0.000 0.405 124 L N 2.010 123.258 121.223 0.041 0.000 2.611 124 L HA 0.194 4.534 4.340 -0.000 0.000 0.260 124 L C -2.022 174.871 176.870 0.038 0.000 0.924 124 L CA -1.510 53.361 54.840 0.052 0.000 0.901 124 L CB 2.817 44.925 42.059 0.082 0.000 1.369 124 L HN 0.090 nan 8.230 nan 0.000 0.415 125 P HA 0.052 nan 4.420 nan 0.000 0.217 125 P C -0.033 177.283 177.300 0.027 0.000 1.151 125 P CA 0.809 63.922 63.100 0.021 0.000 0.828 125 P CB 0.286 31.993 31.700 0.012 0.000 0.788 126 I N -0.064 120.527 120.570 0.035 0.000 2.472 126 I HA 0.092 4.262 4.170 -0.000 0.000 0.290 126 I C 0.513 176.655 176.117 0.042 0.000 1.016 126 I CA -0.687 60.634 61.300 0.035 0.000 1.348 126 I CB 0.677 38.698 38.000 0.035 0.000 1.417 126 I HN -0.228 nan 8.210 nan 0.000 0.521 127 K N 4.319 124.741 120.400 0.036 0.000 2.262 127 K HA 0.335 4.655 4.320 -0.000 0.000 0.288 127 K C -0.049 176.577 176.600 0.043 0.000 1.090 127 K CA -0.517 55.795 56.287 0.040 0.000 0.918 127 K CB -0.383 32.138 32.500 0.034 0.000 1.139 127 K HN 0.730 nan 8.250 nan 0.000 0.462 128 T N -0.460 114.127 114.554 0.055 0.000 2.902 128 T HA 0.303 4.653 4.350 -0.000 0.000 0.280 128 T C 0.251 174.987 174.700 0.061 0.000 0.992 128 T CA -0.665 61.466 62.100 0.051 0.000 1.015 128 T CB 1.784 70.690 68.868 0.063 0.000 1.044 128 T HN 0.403 nan 8.240 nan 0.000 0.520 129 T N -0.104 114.478 114.554 0.047 0.000 2.888 129 T HA 0.603 4.953 4.350 -0.000 0.000 0.288 129 T C -1.660 173.092 174.700 0.086 0.000 1.063 129 T CA -0.834 61.316 62.100 0.084 0.000 1.010 129 T CB 1.080 69.990 68.868 0.070 0.000 1.214 129 T HN 0.563 nan 8.240 nan 0.000 0.533 130 F N 1.870 121.828 119.950 0.014 0.000 2.425 130 F HA 0.724 5.251 4.527 -0.000 0.000 0.331 130 F C -0.617 175.201 175.800 0.030 0.000 1.085 130 F CA -0.050 57.961 58.000 0.018 0.000 1.028 130 F CB 1.083 40.127 39.000 0.074 0.000 1.177 130 F HN 0.322 nan 8.300 nan 0.000 0.487 131 V N 1.789 121.538 119.914 -0.276 0.000 3.181 131 V HA 0.605 4.725 4.120 -0.000 0.000 0.308 131 V C -0.431 175.650 176.094 -0.022 0.000 1.214 131 V CA -0.750 61.522 62.300 -0.046 0.000 1.053 131 V CB 2.001 33.759 31.823 -0.109 0.000 1.069 131 V HN 0.878 nan 8.190 nan 0.000 0.441 132 T N -2.171 112.428 114.554 0.074 0.000 2.926 132 T HA 0.481 4.831 4.350 -0.000 0.000 0.289 132 T C 0.676 175.346 174.700 -0.051 0.000 1.054 132 T CA -0.331 61.813 62.100 0.072 0.000 1.015 132 T CB 2.217 71.172 68.868 0.145 0.000 1.167 132 T HN 0.697 nan 8.240 nan 0.000 0.526 133 K N 0.711 121.040 120.400 -0.117 0.000 1.991 133 K HA -0.040 4.280 4.320 -0.000 0.000 0.212 133 K C -0.204 176.342 176.600 -0.090 0.000 1.049 133 K CA 1.723 57.928 56.287 -0.135 0.000 0.932 133 K CB -0.915 31.483 32.500 -0.170 0.000 0.717 133 K HN 0.914 nan 8.250 nan 0.000 0.441 134 T N -0.486 114.032 114.554 -0.061 0.000 0.542 134 T HA -0.118 4.232 4.350 -0.000 0.000 0.774 134 T C 0.743 175.410 174.700 -0.055 0.000 0.992 134 T CA 0.221 62.296 62.100 -0.041 0.000 4.076 134 T CB -0.415 68.436 68.868 -0.029 0.000 2.303 134 T HN 0.080 nan 8.240 nan 0.000 0.398 135 V N 2.535 122.424 119.914 -0.043 0.000 2.380 135 V HA -0.187 3.933 4.120 -0.000 0.000 0.251 135 V C 1.202 177.264 176.094 -0.053 0.000 1.063 135 V CA 2.309 64.581 62.300 -0.048 0.000 1.055 135 V CB -0.590 31.212 31.823 -0.034 0.000 0.657 135 V HN 0.774 nan 8.190 nan 0.000 0.455 136 M N 0.000 119.573 119.600 -0.046 0.000 2.572 136 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 136 M CA 0.000 55.272 55.300 -0.047 0.000 0.988 136 M CB 0.000 32.577 32.600 -0.038 0.000 1.302 136 M HN 0.000 nan 8.290 nan 0.000 0.411