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 1v7m_1_L DATA FIRST_RESID 1 DATA SEQUENCE QVVLTQSPGI MSASPGEKVT ITcSASSSVS YMYWFQQKPG TSPKLWIYST DATA SEQUENCE SNLASGVPAR FRGSGSGTSY SLTISRMEAE DAATYYcQQR SGYPRTFGGG DATA SEQUENCE TKLEIKRADA APTVSIFPPS SEQLTSGGAS VVcFLNNFYP KDINVKWKID DATA SEQUENCE GSERQNGVLN SWTDQDSKDS TYSMSSTLTL TKDEYERHNS YTcEATHKTS DATA SEQUENCE TSPIVKSFNR NE 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.002 176.000 0.003 0.000 1.003 1 Q CA 0.000 55.808 55.803 0.008 0.000 1.022 1 Q CB 0.000 28.746 28.738 0.013 0.000 1.108 2 V N 1.967 121.876 119.914 -0.008 0.000 2.461 2 V HA 0.226 4.347 4.120 0.001 0.000 0.275 2 V C 0.332 176.427 176.094 0.001 0.000 1.047 2 V CA -0.103 62.194 62.300 -0.005 0.000 0.955 2 V CB 1.478 33.291 31.823 -0.017 0.000 0.988 2 V HN -0.044 nan 8.190 nan 0.000 0.471 3 V N 7.195 127.117 119.914 0.013 0.000 2.439 3 V HA 0.438 4.559 4.120 0.001 0.000 0.282 3 V C 0.011 176.122 176.094 0.028 0.000 1.039 3 V CA -0.465 61.849 62.300 0.023 0.000 0.913 3 V CB 1.569 33.408 31.823 0.027 0.000 0.983 3 V HN 0.588 nan 8.190 nan 0.000 0.460 4 L N 4.194 125.438 121.223 0.035 0.000 2.329 4 L HA 0.655 4.995 4.340 0.001 0.000 0.279 4 L C -0.121 176.784 176.870 0.058 0.000 1.014 4 L CA -0.199 54.664 54.840 0.038 0.000 0.814 4 L CB 2.112 44.182 42.059 0.019 0.000 1.257 4 L HN 0.566 nan 8.230 nan 0.000 0.424 5 T N 2.226 116.816 114.554 0.060 0.000 2.879 5 T HA 0.373 4.724 4.350 0.001 0.000 0.290 5 T C -0.724 174.026 174.700 0.084 0.000 0.993 5 T CA -0.593 61.549 62.100 0.069 0.000 0.975 5 T CB 1.880 70.783 68.868 0.059 0.000 0.981 5 T HN 0.475 nan 8.240 nan 0.000 0.439 6 Q N 1.435 121.290 119.800 0.093 0.000 2.282 6 Q HA 0.562 4.902 4.340 0.001 0.000 0.260 6 Q C 0.601 176.664 176.000 0.107 0.000 0.964 6 Q CA -0.625 55.252 55.803 0.122 0.000 0.880 6 Q CB 2.272 31.092 28.738 0.137 0.000 1.286 6 Q HN 0.640 nan 8.270 nan 0.000 0.445 7 S N 2.602 118.373 115.700 0.119 0.000 2.240 7 S HA 0.183 4.653 4.470 0.001 0.000 0.154 7 S C -1.893 172.750 174.600 0.071 0.000 1.332 7 S CA -0.365 57.886 58.200 0.085 0.000 2.219 7 S CB -0.427 62.819 63.200 0.076 0.000 0.433 7 S HN 0.540 nan 8.310 nan 0.000 0.355 8 P HA 0.059 nan 4.420 nan 0.000 0.258 8 P C 0.587 177.918 177.300 0.051 0.000 1.172 8 P CA 0.625 63.754 63.100 0.047 0.000 0.762 8 P CB -0.158 31.567 31.700 0.041 0.000 0.764 9 G N 3.761 112.586 108.800 0.042 0.000 2.422 9 G HA2 -0.082 3.878 3.960 0.001 0.000 0.218 9 G HA3 -0.082 3.878 3.960 0.001 0.000 0.218 9 G C 0.553 175.471 174.900 0.029 0.000 1.146 9 G CA 0.414 45.535 45.100 0.035 0.000 0.769 9 G HN 0.526 nan 8.290 nan 0.000 0.547 10 I N -0.261 120.328 120.570 0.031 0.000 2.722 10 I HA 0.559 4.729 4.170 0.001 0.000 0.295 10 I C -0.473 175.667 176.117 0.039 0.000 1.161 10 I CA -0.895 60.425 61.300 0.034 0.000 1.032 10 I CB 2.377 40.393 38.000 0.027 0.000 1.244 10 I HN 0.227 nan 8.210 nan 0.000 0.421 11 M N 2.863 122.492 119.600 0.048 0.000 2.643 11 M HA 0.662 5.143 4.480 0.001 0.000 0.276 11 M C -1.552 174.782 176.300 0.057 0.000 1.200 11 M CA -0.498 54.830 55.300 0.047 0.000 0.863 11 M CB 2.362 34.985 32.600 0.038 0.000 1.711 11 M HN 0.466 nan 8.290 nan 0.000 0.492 12 S N 0.872 116.605 115.700 0.056 0.000 2.600 12 S HA 1.067 5.537 4.470 0.001 0.000 0.300 12 S C -0.642 173.983 174.600 0.041 0.000 1.087 12 S CA -0.210 58.028 58.200 0.064 0.000 0.965 12 S CB 2.103 65.357 63.200 0.090 0.000 1.089 12 S HN 1.597 nan 8.310 nan 0.000 0.496 13 A N 0.763 123.602 122.820 0.032 0.000 2.586 13 A HA 0.828 5.148 4.320 0.001 0.000 0.290 13 A C -0.712 176.872 177.584 0.001 0.000 1.086 13 A CA -0.808 51.235 52.037 0.009 0.000 0.665 13 A CB 1.072 20.070 19.000 -0.005 0.000 1.279 13 A HN 0.817 nan 8.150 nan 0.000 0.423 14 S N 0.662 116.355 115.700 -0.012 0.000 2.621 14 S HA 0.738 5.209 4.470 0.001 0.000 0.302 14 S C -2.820 171.764 174.600 -0.027 0.000 1.093 14 S CA -1.177 57.010 58.200 -0.021 0.000 1.017 14 S CB 1.495 64.682 63.200 -0.021 0.000 1.077 14 S HN 0.502 nan 8.310 nan 0.000 0.517 15 P HA 0.261 nan 4.420 nan 0.000 0.266 15 P C 0.685 177.966 177.300 -0.032 0.000 1.215 15 P CA 0.838 63.920 63.100 -0.029 0.000 0.763 15 P CB 0.199 31.884 31.700 -0.024 0.000 0.806 16 G N 1.949 110.725 108.800 -0.040 0.000 2.184 16 G HA2 -0.188 3.773 3.960 0.001 0.000 0.206 16 G HA3 -0.188 3.773 3.960 0.001 0.000 0.206 16 G C 0.018 174.890 174.900 -0.046 0.000 0.995 16 G CA -0.507 44.568 45.100 -0.042 0.000 0.651 16 G HN 0.510 nan 8.290 nan 0.000 0.511 17 E N 0.791 120.963 120.200 -0.048 0.000 2.283 17 E HA 0.336 4.687 4.350 0.001 0.000 0.278 17 E C 0.314 176.872 176.600 -0.071 0.000 1.027 17 E CA -0.551 55.820 56.400 -0.049 0.000 0.843 17 E CB 0.900 30.578 29.700 -0.037 0.000 1.062 17 E HN 0.203 nan 8.360 nan 0.000 0.401 18 K N 2.416 122.775 120.400 -0.068 0.000 2.416 18 K HA 0.120 4.440 4.320 0.001 0.000 0.283 18 K C -0.996 175.553 176.600 -0.085 0.000 1.037 18 K CA -0.091 56.146 56.287 -0.084 0.000 0.995 18 K CB 0.510 32.970 32.500 -0.067 0.000 0.938 18 K HN 0.204 nan 8.250 nan 0.000 0.475 19 V N 3.305 123.149 119.914 -0.117 0.000 2.555 19 V HA 0.342 4.462 4.120 0.001 0.000 0.302 19 V C -0.458 175.563 176.094 -0.120 0.000 1.038 19 V CA -0.748 61.487 62.300 -0.109 0.000 0.887 19 V CB 2.071 33.817 31.823 -0.128 0.000 0.991 19 V HN 0.815 nan 8.190 nan 0.000 0.434 20 T N 5.686 120.190 114.554 -0.083 0.000 2.949 20 T HA 0.658 5.008 4.350 0.001 0.000 0.300 20 T C -0.590 174.086 174.700 -0.041 0.000 0.988 20 T CA -0.151 61.905 62.100 -0.074 0.000 0.993 20 T CB 0.976 69.818 68.868 -0.044 0.000 0.984 20 T HN 0.388 nan 8.240 nan 0.000 0.442 21 I N 1.998 122.538 120.570 -0.051 0.000 2.603 21 I HA 0.544 4.714 4.170 0.001 0.000 0.300 21 I C 0.162 176.365 176.117 0.143 0.000 1.017 21 I CA -0.704 60.619 61.300 0.039 0.000 1.098 21 I CB 2.310 40.328 38.000 0.029 0.000 1.279 21 I HN 0.437 nan 8.210 nan 0.000 0.437 22 T N 3.588 118.278 114.554 0.227 0.000 2.841 22 T HA 0.300 4.650 4.350 0.001 0.000 0.283 22 T C -1.205 173.703 174.700 0.348 0.000 1.000 22 T CA -0.344 61.926 62.100 0.283 0.000 0.977 22 T CB 1.476 70.441 68.868 0.162 0.000 0.979 22 T HN 0.612 nan 8.240 nan 0.000 0.446 23 c N 3.627 122.462 118.600 0.392 0.000 2.298 23 c HA 0.737 5.308 4.570 0.001 0.000 0.323 23 c C 0.091 174.295 174.090 0.189 0.000 1.284 23 c CA -0.407 56.046 56.329 0.207 0.000 1.577 23 c CB -0.603 41.889 42.510 -0.029 0.000 2.249 23 c HN 0.925 nan 8.230 nan 0.000 0.497 24 S N 3.990 119.765 115.700 0.126 0.000 2.475 24 S HA 0.798 5.269 4.470 0.001 0.000 0.298 24 S C -0.158 174.494 174.600 0.087 0.000 1.119 24 S CA -0.522 57.740 58.200 0.104 0.000 1.085 24 S CB 1.615 64.859 63.200 0.073 0.000 1.028 24 S HN 1.108 nan 8.310 nan 0.000 0.489 25 A N 1.601 124.478 122.820 0.095 0.000 2.312 25 A HA 0.667 4.987 4.320 0.001 0.000 0.328 25 A C 1.226 178.840 177.584 0.050 0.000 1.158 25 A CA -0.368 51.714 52.037 0.075 0.000 0.821 25 A CB 0.818 19.885 19.000 0.112 0.000 1.170 25 A HN 0.889 nan 8.150 nan 0.000 0.490 26 S N 1.265 116.986 115.700 0.036 0.000 2.357 26 S HA 0.004 4.474 4.470 0.001 0.000 0.221 26 S C 0.907 175.521 174.600 0.023 0.000 1.031 26 S CA 1.382 59.598 58.200 0.027 0.000 0.982 26 S CB -0.472 62.741 63.200 0.022 0.000 0.853 26 S HN 1.245 nan 8.310 nan 0.000 0.458 27 S N 0.259 115.973 115.700 0.023 0.000 2.751 27 S HA 0.647 5.117 4.470 0.001 0.000 0.310 27 S C -0.385 174.232 174.600 0.028 0.000 1.128 27 S CA -0.734 57.477 58.200 0.019 0.000 0.931 27 S CB 1.229 64.436 63.200 0.012 0.000 1.177 27 S HN 0.264 nan 8.310 nan 0.000 0.530 28 S N 0.586 116.298 115.700 0.020 0.000 2.537 28 S HA 0.407 4.878 4.470 0.001 0.000 0.286 28 S C -0.159 174.464 174.600 0.038 0.000 1.299 28 S CA -0.413 57.803 58.200 0.027 0.000 1.067 28 S CB -0.658 62.544 63.200 0.004 0.000 0.864 28 S HN 1.024 nan 8.310 nan 0.000 0.494 29 V N 2.650 122.613 119.914 0.081 0.000 2.823 29 V HA 0.609 4.730 4.120 0.001 0.000 0.312 29 V C 0.633 176.754 176.094 0.046 0.000 1.072 29 V CA -0.573 61.765 62.300 0.063 0.000 0.937 29 V CB 1.699 33.561 31.823 0.065 0.000 1.013 29 V HN 0.781 nan 8.190 nan 0.000 0.430 30 S N 1.383 117.033 115.700 -0.085 0.000 2.461 30 S HA 0.240 4.711 4.470 0.001 0.000 0.228 30 S C -0.015 174.225 174.600 -0.600 0.000 1.005 30 S CA 0.826 58.810 58.200 -0.359 0.000 0.942 30 S CB -0.516 62.350 63.200 -0.556 0.000 0.776 30 S HN 0.836 nan 8.310 nan 0.000 0.514 31 Y N -0.705 119.594 120.300 -0.002 0.000 2.625 31 Y HA 0.708 5.258 4.550 0.000 0.000 0.338 31 Y C -0.495 175.105 175.900 -0.500 0.000 1.123 31 Y CA -1.502 56.460 58.100 -0.231 0.000 1.046 31 Y CB 1.055 39.325 38.460 -0.318 0.000 1.299 31 Y HN -0.061 nan 8.280 nan 0.000 0.464 32 M N 1.167 120.387 119.600 -0.634 0.000 2.602 32 M HA 0.600 5.080 4.480 0.001 0.000 0.312 32 M C -2.061 173.875 176.300 -0.607 0.000 1.181 32 M CA -1.358 53.544 55.300 -0.663 0.000 0.910 32 M CB 1.351 33.377 32.600 -0.956 0.000 1.723 32 M HN 0.519 nan 8.290 nan 0.000 0.459 33 Y N 0.928 121.105 120.300 -0.206 0.000 2.499 33 Y HA 0.681 5.232 4.550 0.001 0.000 0.347 33 Y C -1.344 174.518 175.900 -0.063 0.000 0.987 33 Y CA -0.398 57.686 58.100 -0.026 0.000 1.044 33 Y CB 1.501 39.971 38.460 0.016 0.000 1.245 33 Y HN 0.670 nan 8.280 nan 0.000 0.461 34 W N 1.678 123.056 121.300 0.129 0.000 2.882 34 W HA 0.760 5.420 4.660 0.001 0.000 0.345 34 W C -1.721 174.784 176.519 -0.024 0.000 1.125 34 W CA -0.993 56.488 57.345 0.226 0.000 1.167 34 W CB 1.203 30.828 29.460 0.275 0.000 1.431 34 W HN 0.174 nan 8.180 nan 0.000 0.543 35 F N 0.867 121.199 119.950 0.637 0.000 2.588 35 F HA 0.395 4.923 4.527 0.001 0.000 0.310 35 F C -0.083 175.901 175.800 0.307 0.000 1.082 35 F CA -1.231 57.047 58.000 0.463 0.000 0.929 35 F CB 2.226 41.447 39.000 0.368 0.000 1.254 35 F HN 0.202 nan 8.300 nan 0.000 0.455 36 Q N 2.428 122.351 119.800 0.206 0.000 2.345 36 Q HA 0.516 4.856 4.340 0.001 0.000 0.268 36 Q C -1.608 174.304 176.000 -0.148 0.000 1.054 36 Q CA -0.737 54.843 55.803 -0.372 0.000 0.835 36 Q CB 2.517 30.569 28.738 -1.143 0.000 1.339 36 Q HN 0.801 nan 8.270 nan 0.000 0.447 37 Q N 3.148 122.822 119.800 -0.209 0.000 2.263 37 Q HA 0.393 4.734 4.340 0.001 0.000 0.266 37 Q C -1.738 174.184 176.000 -0.130 0.000 1.002 37 Q CA -0.545 55.208 55.803 -0.084 0.000 0.790 37 Q CB 1.750 30.515 28.738 0.046 0.000 1.272 37 Q HN 0.550 nan 8.270 nan 0.000 0.435 38 K N 3.556 123.895 120.400 -0.103 0.000 2.156 38 K HA 0.544 4.865 4.320 0.001 0.000 0.250 38 K C -2.562 174.015 176.600 -0.039 0.000 0.955 38 K CA -2.121 54.117 56.287 -0.081 0.000 0.855 38 K CB 1.396 33.851 32.500 -0.074 0.000 1.101 38 K HN 0.428 nan 8.250 nan 0.000 0.434 39 P HA -0.012 nan 4.420 nan 0.000 0.263 39 P C 0.429 177.724 177.300 -0.008 0.000 1.195 39 P CA 0.753 63.848 63.100 -0.007 0.000 0.762 39 P CB 0.477 32.180 31.700 0.006 0.000 0.799 40 G N 1.778 110.574 108.800 -0.008 0.000 2.179 40 G HA2 -0.209 3.751 3.960 0.001 0.000 0.260 40 G HA3 -0.209 3.751 3.960 0.001 0.000 0.260 40 G C 0.323 175.217 174.900 -0.011 0.000 0.977 40 G CA 0.450 45.545 45.100 -0.008 0.000 0.641 40 G HN 0.831 nan 8.290 nan 0.000 0.533 41 T N -2.089 112.456 114.554 -0.014 0.000 2.910 41 T HA 0.760 5.110 4.350 0.001 0.000 0.287 41 T C 0.214 174.902 174.700 -0.019 0.000 1.050 41 T CA 0.263 62.356 62.100 -0.011 0.000 1.011 41 T CB 1.911 70.777 68.868 -0.003 0.000 1.195 41 T HN 0.512 nan 8.240 nan 0.000 0.540 42 S N 2.371 118.065 115.700 -0.011 0.000 2.580 42 S HA 0.457 4.927 4.470 0.001 0.000 0.274 42 S C -2.259 172.344 174.600 0.004 0.000 1.329 42 S CA -0.711 57.479 58.200 -0.017 0.000 1.036 42 S CB -0.030 63.169 63.200 -0.001 0.000 0.919 42 S HN 0.635 nan 8.310 nan 0.000 0.515 43 P HA 0.087 nan 4.420 nan 0.000 0.266 43 P C -0.774 176.639 177.300 0.189 0.000 1.186 43 P CA 0.110 63.246 63.100 0.060 0.000 0.767 43 P CB 0.262 31.921 31.700 -0.069 0.000 0.820 44 K N 1.751 122.338 120.400 0.311 0.000 2.375 44 K HA 0.463 4.784 4.320 0.001 0.000 0.249 44 K C -0.472 176.423 176.600 0.492 0.000 0.942 44 K CA -1.101 55.416 56.287 0.385 0.000 0.806 44 K CB 1.571 34.253 32.500 0.303 0.000 1.227 44 K HN 0.265 nan 8.250 nan 0.000 0.430 45 L N 2.399 123.803 121.223 0.302 0.000 2.559 45 L HA -0.095 4.245 4.340 0.001 0.000 0.282 45 L C 0.240 177.216 176.870 0.176 0.000 1.232 45 L CA 0.909 55.706 54.840 -0.073 0.000 0.885 45 L CB 0.287 42.322 42.059 -0.040 0.000 1.131 45 L HN 0.859 nan 8.230 nan 0.000 0.498 46 W N 5.247 126.471 121.300 -0.128 0.000 3.772 46 W HA 0.277 4.938 4.660 0.001 0.000 0.224 46 W C 0.036 176.531 176.519 -0.041 0.000 1.009 46 W CA -0.005 57.309 57.345 -0.052 0.000 1.889 46 W CB 0.759 30.236 29.460 0.029 0.000 0.909 46 W HN 0.262 nan 8.180 nan 0.000 0.794 47 I N 1.340 122.012 120.570 0.170 0.000 2.569 47 I HA 0.234 4.405 4.170 0.001 0.000 0.290 47 I C -1.131 175.091 176.117 0.176 0.000 1.088 47 I CA -1.102 60.245 61.300 0.078 0.000 1.047 47 I CB 1.991 40.071 38.000 0.133 0.000 1.237 47 I HN -0.109 nan 8.210 nan 0.000 0.421 48 Y N 1.405 121.691 120.300 -0.023 0.000 2.605 48 Y HA 0.606 5.157 4.550 0.001 0.000 0.343 48 Y C 0.633 176.366 175.900 -0.279 0.000 1.036 48 Y CA -1.488 56.566 58.100 -0.076 0.000 1.065 48 Y CB 1.414 39.940 38.460 0.110 0.000 1.288 48 Y HN 0.536 nan 8.280 nan 0.000 0.481 49 S N 0.892 116.272 115.700 -0.533 0.000 3.581 49 S HA -0.281 4.190 4.470 0.001 0.000 0.354 49 S C 0.795 175.235 174.600 -0.267 0.000 1.059 49 S CA 1.310 59.169 58.200 -0.569 0.000 1.060 49 S CB -2.034 60.948 63.200 -0.364 0.000 0.908 49 S HN 1.170 nan 8.310 nan 0.000 0.475 50 T N -1.415 112.982 114.554 -0.261 0.000 12.380 50 T HA -0.331 4.019 4.350 0.001 0.000 0.415 50 T C 0.986 175.695 174.700 0.015 0.000 1.471 50 T CA 2.650 64.742 62.100 -0.014 0.000 2.420 50 T CB -1.649 67.319 68.868 0.167 0.000 2.818 50 T HN 1.463 nan 8.240 nan 0.000 0.798 51 S N -0.294 115.352 115.700 -0.090 0.000 2.817 51 S HA 0.308 4.779 4.470 0.001 0.000 0.262 51 S C -0.219 174.258 174.600 -0.206 0.000 1.051 51 S CA -0.596 57.547 58.200 -0.095 0.000 1.185 51 S CB 0.461 63.638 63.200 -0.038 0.000 1.152 51 S HN 0.473 nan 8.310 nan 0.000 0.653 52 N N 3.069 121.531 118.700 -0.398 0.000 2.426 52 N HA 0.421 5.161 4.740 0.001 0.000 0.257 52 N C -0.394 174.774 175.510 -0.569 0.000 1.002 52 N CA -0.249 52.456 53.050 -0.576 0.000 0.942 52 N CB 1.185 39.084 38.487 -0.981 0.000 1.112 52 N HN 0.399 nan 8.380 nan 0.000 0.499 53 L N 1.039 122.054 121.223 -0.347 0.000 2.467 53 L HA 0.335 4.676 4.340 0.001 0.000 0.270 53 L C 1.130 177.864 176.870 -0.227 0.000 1.205 53 L CA -0.500 54.150 54.840 -0.316 0.000 0.828 53 L CB 0.175 42.062 42.059 -0.286 0.000 1.101 53 L HN 0.372 nan 8.230 nan 0.000 0.479 54 A N 1.825 124.498 122.820 -0.245 0.000 2.279 54 A HA 0.384 4.704 4.320 0.001 0.000 0.303 54 A C 0.319 177.814 177.584 -0.149 0.000 1.108 54 A CA -0.382 51.617 52.037 -0.064 0.000 0.830 54 A CB 1.013 19.983 19.000 -0.050 0.000 1.106 54 A HN 0.750 nan 8.150 nan 0.000 0.493 55 S N 0.212 115.879 115.700 -0.054 0.000 2.593 55 S HA 0.357 4.827 4.470 0.001 0.000 0.300 55 S C 1.332 175.864 174.600 -0.114 0.000 1.267 55 S CA 1.206 59.367 58.200 -0.065 0.000 1.065 55 S CB -0.428 62.758 63.200 -0.024 0.000 0.807 55 S HN 2.596 nan 8.310 nan 0.000 0.499 56 G N 2.526 111.252 108.800 -0.123 0.000 2.194 56 G HA2 -0.208 3.752 3.960 0.001 0.000 0.236 56 G HA3 -0.208 3.752 3.960 0.001 0.000 0.236 56 G C -0.007 174.736 174.900 -0.262 0.000 0.987 56 G CA -0.029 44.995 45.100 -0.126 0.000 0.635 56 G HN 1.267 nan 8.290 nan 0.000 0.520 57 V N 2.824 122.475 119.914 -0.438 0.000 2.370 57 V HA 0.531 4.651 4.120 0.001 0.000 0.279 57 V C -1.561 174.335 176.094 -0.329 0.000 1.029 57 V CA -1.527 60.321 62.300 -0.754 0.000 0.870 57 V CB 1.512 32.554 31.823 -1.303 0.000 0.984 57 V HN 0.171 nan 8.190 nan 0.000 0.451 58 P HA 0.217 nan 4.420 nan 0.000 0.272 58 P C 0.647 178.015 177.300 0.113 0.000 1.223 58 P CA -0.310 62.839 63.100 0.083 0.000 0.784 58 P CB 0.849 32.684 31.700 0.225 0.000 0.923 59 A N 3.122 125.971 122.820 0.048 0.000 2.186 59 A HA -0.211 4.109 4.320 0.001 0.000 0.219 59 A C 1.906 179.510 177.584 0.033 0.000 1.159 59 A CA 1.306 53.358 52.037 0.024 0.000 0.680 59 A CB -0.922 18.076 19.000 -0.003 0.000 0.787 59 A HN 0.689 nan 8.150 nan 0.000 0.467 60 R N -1.885 118.642 120.500 0.044 0.000 2.237 60 R HA 0.061 4.401 4.340 0.001 0.000 0.219 60 R C -0.282 175.932 176.300 -0.144 0.000 1.080 60 R CA 0.361 56.421 56.100 -0.067 0.000 0.995 60 R CB -0.456 29.772 30.300 -0.121 0.000 0.875 60 R HN 0.347 nan 8.270 nan 0.000 0.462 61 F N 1.474 121.394 119.950 -0.050 0.000 2.375 61 F HA 0.397 4.924 4.527 0.001 0.000 0.333 61 F C 0.617 176.350 175.800 -0.113 0.000 1.104 61 F CA -0.653 57.304 58.000 -0.072 0.000 1.149 61 F CB 1.202 40.178 39.000 -0.041 0.000 1.190 61 F HN -0.080 nan 8.300 nan 0.000 0.533 62 R N 1.277 121.812 120.500 0.059 0.000 2.548 62 R HA 0.590 4.930 4.340 0.001 0.000 0.280 62 R C -1.200 175.059 176.300 -0.068 0.000 1.061 62 R CA -0.665 55.423 56.100 -0.020 0.000 0.915 62 R CB 1.700 31.977 30.300 -0.040 0.000 1.210 62 R HN 0.852 nan 8.270 nan 0.000 0.442 63 G N 1.368 110.122 108.800 -0.078 0.000 2.388 63 G HA2 0.559 4.519 3.960 0.001 0.000 0.330 63 G HA3 0.559 4.519 3.960 0.001 0.000 0.330 63 G C -0.854 174.065 174.900 0.030 0.000 1.142 63 G CA -0.262 44.791 45.100 -0.079 0.000 0.908 63 G HN 0.737 nan 8.290 nan 0.000 0.473 64 S N -0.078 115.692 115.700 0.118 0.000 2.727 64 S HA 0.954 5.425 4.470 0.001 0.000 0.278 64 S C -0.049 174.718 174.600 0.278 0.000 1.186 64 S CA 0.072 58.365 58.200 0.156 0.000 0.836 64 S CB 1.518 64.755 63.200 0.062 0.000 1.186 64 S HN 2.569 nan 8.310 nan 0.000 0.499 65 G N -0.186 108.695 108.800 0.135 0.000 2.371 65 G HA2 0.477 4.437 3.960 0.001 0.000 0.663 65 G HA3 0.477 4.437 3.960 0.001 0.000 0.663 65 G C -0.634 174.059 174.900 -0.346 0.000 1.311 65 G CA 0.178 45.208 45.100 -0.117 0.000 0.985 65 G HN 2.393 nan 8.290 nan 0.000 0.566 66 S N -1.685 113.560 115.700 -0.759 0.000 2.587 66 S HA 0.887 5.358 4.470 0.001 0.000 0.269 66 S C 1.138 175.403 174.600 -0.557 0.000 1.154 66 S CA 0.705 58.572 58.200 -0.555 0.000 0.824 66 S CB 1.265 64.356 63.200 -0.181 0.000 1.118 66 S HN 3.013 nan 8.310 nan 0.000 0.462 67 G N 1.341 110.006 108.800 -0.224 0.000 5.059 67 G HA2 -0.360 3.601 3.960 0.001 0.000 0.336 67 G HA3 -0.360 3.601 3.960 0.001 0.000 0.336 67 G C 0.831 175.719 174.900 -0.021 0.000 1.364 67 G CA 1.396 46.440 45.100 -0.093 0.000 1.020 67 G HN 1.704 nan 8.290 nan 0.000 0.807 68 T N -0.695 113.790 114.554 -0.114 0.000 3.009 68 T HA 0.534 4.884 4.350 0.001 0.000 0.267 68 T C 0.142 174.828 174.700 -0.023 0.000 0.942 68 T CA 1.455 63.544 62.100 -0.018 0.000 0.883 68 T CB 0.084 68.937 68.868 -0.024 0.000 1.192 68 T HN 0.990 nan 8.240 nan 0.000 0.524 69 S N 0.938 116.526 115.700 -0.188 0.000 2.733 69 S HA 0.726 5.196 4.470 0.001 0.000 0.294 69 S C -1.792 172.638 174.600 -0.283 0.000 1.149 69 S CA -0.503 57.625 58.200 -0.121 0.000 1.034 69 S CB 0.413 63.557 63.200 -0.094 0.000 1.015 69 S HN 0.282 nan 8.310 nan 0.000 0.486 70 Y N 1.488 121.868 120.300 0.133 0.000 2.662 70 Y HA 0.792 5.342 4.550 0.000 0.000 0.335 70 Y C 0.514 176.611 175.900 0.329 0.000 1.066 70 Y CA -0.592 57.642 58.100 0.223 0.000 1.116 70 Y CB 2.065 40.690 38.460 0.274 0.000 1.308 70 Y HN 0.720 nan 8.280 nan 0.000 0.502 71 S N 0.413 116.432 115.700 0.532 0.000 2.588 71 S HA 0.692 5.162 4.470 0.001 0.000 0.269 71 S C -2.130 172.440 174.600 -0.050 0.000 1.157 71 S CA -0.928 57.457 58.200 0.308 0.000 0.824 71 S CB 1.639 64.917 63.200 0.130 0.000 1.126 71 S HN 0.804 nan 8.310 nan 0.000 0.464 72 L N 1.436 122.391 121.223 -0.446 0.000 2.349 72 L HA 0.765 5.105 4.340 0.001 0.000 0.278 72 L C -1.132 175.549 176.870 -0.316 0.000 0.996 72 L CA 0.028 54.494 54.840 -0.623 0.000 0.825 72 L CB 1.892 43.251 42.059 -1.167 0.000 1.243 72 L HN 0.908 nan 8.230 nan 0.000 0.412 73 T N 5.963 120.394 114.554 -0.206 0.000 2.823 73 T HA 0.589 4.939 4.350 0.001 0.000 0.279 73 T C -0.298 174.262 174.700 -0.233 0.000 0.998 73 T CA -0.262 61.731 62.100 -0.179 0.000 0.994 73 T CB 1.251 70.047 68.868 -0.121 0.000 0.960 73 T HN 0.408 nan 8.240 nan 0.000 0.448 74 I N 2.406 122.785 120.570 -0.319 0.000 2.354 74 I HA 0.243 4.414 4.170 0.001 0.000 0.292 74 I C 1.548 177.498 176.117 -0.277 0.000 0.989 74 I CA -0.681 60.346 61.300 -0.455 0.000 1.188 74 I CB 1.828 39.432 38.000 -0.659 0.000 1.342 74 I HN 0.718 nan 8.210 nan 0.000 0.457 75 S N 5.391 120.957 115.700 -0.224 0.000 2.355 75 S HA 0.013 4.483 4.470 0.001 0.000 0.222 75 S C 0.980 175.505 174.600 -0.126 0.000 1.031 75 S CA 0.656 58.771 58.200 -0.141 0.000 0.993 75 S CB -0.061 63.075 63.200 -0.107 0.000 0.859 75 S HN 0.685 nan 8.310 nan 0.000 0.453 76 R N 1.127 121.545 120.500 -0.138 0.000 2.713 76 R HA 0.355 4.695 4.340 0.001 0.000 0.282 76 R C -0.949 175.274 176.300 -0.127 0.000 1.472 76 R CA -0.384 55.653 56.100 -0.105 0.000 1.060 76 R CB 1.430 31.686 30.300 -0.074 0.000 1.237 76 R HN 0.478 nan 8.270 nan 0.000 0.484 77 M N 0.008 119.526 119.600 -0.136 0.000 2.207 77 M HA 0.331 4.812 4.480 0.001 0.000 0.311 77 M C -0.307 175.954 176.300 -0.066 0.000 1.127 77 M CA 0.733 55.950 55.300 -0.139 0.000 1.181 77 M CB 0.631 33.151 32.600 -0.132 0.000 1.409 77 M HN 0.129 nan 8.290 nan 0.000 0.461 78 E N 0.508 120.691 120.200 -0.028 0.000 2.312 78 E HA 0.538 4.889 4.350 0.001 0.000 0.267 78 E C 0.527 177.147 176.600 0.033 0.000 0.894 78 E CA -0.108 56.298 56.400 0.010 0.000 0.773 78 E CB 1.762 31.483 29.700 0.035 0.000 1.241 78 E HN 0.851 nan 8.360 nan 0.000 0.432 79 A N 2.231 125.063 122.820 0.020 0.000 1.915 79 A HA -0.297 4.023 4.320 0.001 0.000 0.220 79 A C 1.620 179.231 177.584 0.046 0.000 1.198 79 A CA 2.508 54.556 52.037 0.018 0.000 0.647 79 A CB -0.804 18.195 19.000 -0.002 0.000 0.825 79 A HN 0.748 nan 8.150 nan 0.000 0.456 80 E N -0.745 119.496 120.200 0.068 0.000 2.455 80 E HA -0.199 4.152 4.350 0.001 0.000 0.202 80 E C 0.405 177.091 176.600 0.144 0.000 1.045 80 E CA 1.161 57.617 56.400 0.094 0.000 0.872 80 E CB -0.322 29.447 29.700 0.115 0.000 0.792 80 E HN 0.543 nan 8.360 nan 0.000 0.542 81 D N 1.173 121.677 120.400 0.173 0.000 2.348 81 D HA 0.082 4.722 4.640 0.001 0.000 0.211 81 D C 0.293 176.731 176.300 0.230 0.000 0.998 81 D CA 0.580 54.751 54.000 0.286 0.000 0.873 81 D CB 0.183 41.150 40.800 0.278 0.000 0.925 81 D HN 0.306 nan 8.370 nan 0.000 0.524 82 A N 0.798 123.686 122.820 0.114 0.000 2.515 82 A HA 0.483 4.803 4.320 0.001 0.000 0.263 82 A C 0.379 177.953 177.584 -0.016 0.000 1.096 82 A CA 0.459 52.538 52.037 0.070 0.000 0.769 82 A CB -0.018 19.002 19.000 0.033 0.000 1.040 82 A HN 0.194 nan 8.150 nan 0.000 0.505 83 A N 2.302 125.079 122.820 -0.072 0.000 2.438 83 A HA 0.741 5.061 4.320 0.001 0.000 0.301 83 A C -0.239 177.173 177.584 -0.286 0.000 1.101 83 A CA -0.419 51.455 52.037 -0.270 0.000 0.621 83 A CB 0.228 18.899 19.000 -0.548 0.000 1.350 83 A HN 0.816 nan 8.150 nan 0.000 0.496 84 T N 1.164 115.525 114.554 -0.321 0.000 2.799 84 T HA 0.590 4.941 4.350 0.001 0.000 0.286 84 T C -1.282 173.148 174.700 -0.449 0.000 0.973 84 T CA 0.517 62.442 62.100 -0.291 0.000 1.035 84 T CB 0.025 68.771 68.868 -0.203 0.000 0.932 84 T HN 0.327 nan 8.240 nan 0.000 0.469 85 Y N 1.878 122.067 120.300 -0.185 0.000 2.341 85 Y HA 0.517 5.068 4.550 0.001 0.000 0.337 85 Y C -0.472 175.396 175.900 -0.055 0.000 1.014 85 Y CA -0.990 57.105 58.100 -0.009 0.000 1.111 85 Y CB 1.152 39.662 38.460 0.083 0.000 1.194 85 Y HN 0.587 nan 8.280 nan 0.000 0.462 86 Y N 1.667 122.247 120.300 0.468 0.000 2.376 86 Y HA 0.486 5.036 4.550 0.000 0.000 0.340 86 Y C 0.049 176.183 175.900 0.390 0.000 0.965 86 Y CA -1.463 56.865 58.100 0.380 0.000 1.078 86 Y CB 1.213 39.844 38.460 0.285 0.000 1.193 86 Y HN 0.714 nan 8.280 nan 0.000 0.452 87 c N 1.884 120.570 118.600 0.143 0.000 2.459 87 c HA 0.714 5.285 4.570 0.001 0.000 0.374 87 c C -0.298 173.803 174.090 0.017 0.000 1.241 87 c CA -0.564 55.564 56.329 -0.334 0.000 2.352 87 c CB 0.865 42.795 42.510 -0.967 0.000 2.490 87 c HN 0.902 nan 8.230 nan 0.000 0.583 88 Q N 1.466 121.233 119.800 -0.055 0.000 2.379 88 Q HA 0.550 4.890 4.340 0.001 0.000 0.278 88 Q C -1.518 174.427 176.000 -0.091 0.000 1.068 88 Q CA -0.157 55.545 55.803 -0.167 0.000 0.816 88 Q CB 2.356 30.938 28.738 -0.261 0.000 1.387 88 Q HN 0.971 nan 8.270 nan 0.000 0.413 89 Q N 1.687 121.382 119.800 -0.175 0.000 2.387 89 Q HA 0.583 4.923 4.340 0.001 0.000 0.273 89 Q C -0.954 174.946 176.000 -0.166 0.000 1.089 89 Q CA -0.655 55.108 55.803 -0.067 0.000 0.824 89 Q CB 2.050 30.741 28.738 -0.078 0.000 1.367 89 Q HN 0.599 nan 8.270 nan 0.000 0.443 90 R N 0.712 121.157 120.500 -0.091 0.000 2.688 90 R HA 0.195 4.535 4.340 0.001 0.000 0.396 90 R C -0.152 176.046 176.300 -0.170 0.000 1.081 90 R CA 0.383 56.347 56.100 -0.226 0.000 1.093 90 R CB 0.705 30.802 30.300 -0.337 0.000 1.338 90 R HN 0.916 nan 8.270 nan 0.000 0.613 91 S N -1.519 114.100 115.700 -0.135 0.000 2.593 91 S HA 0.295 4.765 4.470 0.001 0.000 0.217 91 S C 0.873 175.388 174.600 -0.142 0.000 0.966 91 S CA 0.262 58.414 58.200 -0.080 0.000 0.914 91 S CB 0.892 64.070 63.200 -0.038 0.000 0.776 91 S HN 0.449 nan 8.310 nan 0.000 0.523 92 G N -0.221 108.395 108.800 -0.308 0.000 2.368 92 G HA2 0.364 4.325 3.960 0.001 0.000 0.269 92 G HA3 0.364 4.325 3.960 0.001 0.000 0.269 92 G C -2.193 172.318 174.900 -0.649 0.000 1.291 92 G CA -1.013 43.868 45.100 -0.366 0.000 0.903 92 G HN 0.187 nan 8.290 nan 0.000 0.483 93 Y N 1.553 121.839 120.300 -0.024 0.000 2.409 93 Y HA 0.636 5.187 4.550 0.000 0.000 0.343 93 Y C -1.498 174.389 175.900 -0.021 0.000 0.973 93 Y CA -1.412 56.670 58.100 -0.029 0.000 1.064 93 Y CB 1.721 40.166 38.460 -0.026 0.000 1.207 93 Y HN 0.532 nan 8.280 nan 0.000 0.452 94 P HA 0.345 nan 4.420 nan 0.000 0.274 94 P C -0.899 176.373 177.300 -0.046 0.000 1.237 94 P CA -0.750 62.399 63.100 0.081 0.000 0.793 94 P CB 1.074 32.803 31.700 0.048 0.000 0.977 95 R N 0.594 121.054 120.500 -0.067 0.000 2.489 95 R HA 0.374 4.715 4.340 0.001 0.000 0.287 95 R C 0.372 176.564 176.300 -0.180 0.000 1.053 95 R CA 0.513 56.494 56.100 -0.199 0.000 1.036 95 R CB 0.071 30.241 30.300 -0.217 0.000 0.966 95 R HN 0.611 nan 8.270 nan 0.000 0.432 96 T N -0.150 114.253 114.554 -0.250 0.000 2.906 96 T HA 0.619 4.970 4.350 0.001 0.000 0.295 96 T C -0.501 174.046 174.700 -0.253 0.000 1.061 96 T CA -0.826 61.196 62.100 -0.130 0.000 1.000 96 T CB 1.084 69.927 68.868 -0.041 0.000 1.103 96 T HN 0.241 nan 8.240 nan 0.000 0.486 97 F N -0.106 119.826 119.950 -0.029 0.000 2.557 97 F HA 0.735 5.262 4.527 0.000 0.000 0.336 97 F C 1.263 177.088 175.800 0.043 0.000 1.058 97 F CA -0.933 57.067 58.000 -0.000 0.000 0.988 97 F CB 1.402 40.385 39.000 -0.029 0.000 1.275 97 F HN 0.954 nan 8.300 nan 0.000 0.488 98 G N -0.519 108.462 108.800 0.301 0.000 2.580 98 G HA2 0.412 4.373 3.960 0.001 0.000 0.278 98 G HA3 0.412 4.373 3.960 0.001 0.000 0.278 98 G C 0.634 175.713 174.900 0.299 0.000 1.212 98 G CA -0.378 44.849 45.100 0.212 0.000 0.939 98 G HN 0.925 nan 8.290 nan 0.000 0.513 99 G N -1.485 107.436 108.800 0.201 0.000 3.233 99 G HA2 0.542 4.502 3.960 0.001 0.000 0.227 99 G HA3 0.542 4.502 3.960 0.001 0.000 0.227 99 G C 0.806 175.770 174.900 0.107 0.000 1.175 99 G CA 0.756 45.979 45.100 0.206 0.000 0.781 99 G HN 1.842 nan 8.290 nan 0.000 0.542 100 G N -1.141 107.619 108.800 -0.066 0.000 2.675 100 G HA2 0.105 4.066 3.960 0.001 0.000 0.686 100 G HA3 0.105 4.066 3.960 0.001 0.000 0.686 100 G C -0.613 174.203 174.900 -0.140 0.000 1.215 100 G CA -0.449 44.375 45.100 -0.459 0.000 0.777 100 G HN 0.518 nan 8.290 nan 0.000 0.638 101 T N 2.628 117.130 114.554 -0.087 0.000 2.815 101 T HA 0.464 4.814 4.350 0.001 0.000 0.289 101 T C 0.228 174.942 174.700 0.024 0.000 1.000 101 T CA -0.602 61.515 62.100 0.028 0.000 0.958 101 T CB 1.366 70.307 68.868 0.121 0.000 0.944 101 T HN 0.577 nan 8.240 nan 0.000 0.442 102 K N 3.428 123.834 120.400 0.009 0.000 2.316 102 K HA 0.299 4.619 4.320 0.001 0.000 0.289 102 K C -0.792 175.849 176.600 0.067 0.000 1.070 102 K CA -0.657 55.643 56.287 0.021 0.000 0.928 102 K CB 0.507 33.016 32.500 0.015 0.000 1.039 102 K HN 0.337 nan 8.250 nan 0.000 0.480 103 L N 4.568 125.853 121.223 0.104 0.000 2.262 103 L HA 0.321 4.662 4.340 0.001 0.000 0.288 103 L C -0.490 176.435 176.870 0.090 0.000 1.035 103 L CA 0.148 55.057 54.840 0.116 0.000 0.820 103 L CB 1.059 43.230 42.059 0.187 0.000 1.204 103 L HN 0.584 nan 8.230 nan 0.000 0.424 104 E N 3.078 123.327 120.200 0.082 0.000 2.281 104 E HA 0.531 4.881 4.350 0.001 0.000 0.257 104 E C -1.240 175.404 176.600 0.074 0.000 0.971 104 E CA -1.024 55.427 56.400 0.085 0.000 0.839 104 E CB 2.474 32.248 29.700 0.123 0.000 1.238 104 E HN 0.649 nan 8.360 nan 0.000 0.412 105 I N -0.001 120.609 120.570 0.066 0.000 2.493 105 I HA 0.305 4.475 4.170 0.001 0.000 0.298 105 I C -1.272 174.876 176.117 0.053 0.000 0.998 105 I CA -0.425 60.895 61.300 0.034 0.000 1.137 105 I CB 1.060 39.052 38.000 -0.013 0.000 1.310 105 I HN 0.332 nan 8.210 nan 0.000 0.445 106 K N 6.663 127.077 120.400 0.023 0.000 2.138 106 K HA 0.819 5.139 4.320 0.001 0.000 0.263 106 K C -0.884 175.631 176.600 -0.142 0.000 0.965 106 K CA -0.826 55.472 56.287 0.020 0.000 0.868 106 K CB 1.558 34.108 32.500 0.084 0.000 1.083 106 K HN 0.840 nan 8.250 nan 0.000 0.443 107 R N 0.265 120.543 120.500 -0.370 0.000 2.781 107 R HA 0.677 5.018 4.340 0.001 0.000 0.268 107 R C -1.226 174.853 176.300 -0.369 0.000 1.047 107 R CA -1.253 54.598 56.100 -0.415 0.000 0.925 107 R CB 0.777 30.774 30.300 -0.505 0.000 1.246 107 R HN 0.612 nan 8.270 nan 0.000 0.456 108 A N 0.753 123.453 122.820 -0.200 0.000 2.332 108 A HA 0.296 4.617 4.320 0.001 0.000 0.258 108 A C -0.639 176.977 177.584 0.053 0.000 1.087 108 A CA -0.397 51.622 52.037 -0.030 0.000 0.802 108 A CB -0.027 18.969 19.000 -0.007 0.000 1.042 108 A HN 0.655 nan 8.150 nan 0.000 0.489 109 D N 0.251 120.772 120.400 0.201 0.000 2.423 109 D HA 0.449 5.089 4.640 0.001 0.000 0.238 109 D C 0.075 176.532 176.300 0.261 0.000 1.142 109 D CA 1.238 55.439 54.000 0.334 0.000 0.884 109 D CB 0.918 41.882 40.800 0.273 0.000 1.199 109 D HN 0.726 nan 8.370 nan 0.000 0.438 110 A N 0.830 123.856 122.820 0.344 0.000 2.374 110 A HA 0.684 5.005 4.320 0.001 0.000 0.305 110 A C -0.328 177.410 177.584 0.256 0.000 1.053 110 A CA -0.727 51.456 52.037 0.244 0.000 0.726 110 A CB 1.407 20.523 19.000 0.193 0.000 1.229 110 A HN 0.561 nan 8.150 nan 0.000 0.431 111 A N 3.799 126.722 122.820 0.172 0.000 2.445 111 A HA 0.651 4.971 4.320 0.001 0.000 0.242 111 A C -2.185 175.433 177.584 0.057 0.000 1.075 111 A CA -1.098 50.992 52.037 0.088 0.000 0.777 111 A CB -0.439 18.614 19.000 0.088 0.000 1.013 111 A HN 0.605 nan 8.150 nan 0.000 0.493 112 P HA 0.177 nan 4.420 nan 0.000 0.272 112 P C -0.447 176.893 177.300 0.068 0.000 1.223 112 P CA 0.083 63.230 63.100 0.078 0.000 0.784 112 P CB 0.503 32.134 31.700 -0.114 0.000 0.923 113 T N 1.641 116.261 114.554 0.110 0.000 2.743 113 T HA 0.337 4.687 4.350 0.001 0.000 0.292 113 T C -0.021 174.736 174.700 0.095 0.000 0.972 113 T CA -0.296 61.853 62.100 0.083 0.000 0.967 113 T CB 0.314 69.231 68.868 0.080 0.000 0.926 113 T HN 0.072 nan 8.240 nan 0.000 0.459 114 V N 4.176 124.128 119.914 0.063 0.000 2.459 114 V HA 0.714 4.834 4.120 0.001 0.000 0.295 114 V C -0.031 176.104 176.094 0.070 0.000 1.029 114 V CA -0.775 61.562 62.300 0.061 0.000 0.874 114 V CB 1.689 33.510 31.823 -0.004 0.000 0.985 114 V HN 1.042 nan 8.190 nan 0.000 0.438 115 S N 4.839 120.618 115.700 0.131 0.000 2.549 115 S HA 0.781 5.252 4.470 0.001 0.000 0.280 115 S C -0.904 173.732 174.600 0.061 0.000 1.109 115 S CA -0.684 57.560 58.200 0.073 0.000 0.905 115 S CB 2.177 65.446 63.200 0.116 0.000 1.081 115 S HN 0.609 nan 8.310 nan 0.000 0.477 116 I N 1.792 122.286 120.570 -0.127 0.000 2.493 116 I HA 0.663 4.834 4.170 0.001 0.000 0.298 116 I C -1.783 174.129 176.117 -0.342 0.000 0.998 116 I CA -1.255 60.002 61.300 -0.070 0.000 1.137 116 I CB 1.129 39.145 38.000 0.027 0.000 1.310 116 I HN 0.695 nan 8.210 nan 0.000 0.445 117 F N 7.148 127.033 119.950 -0.108 0.000 2.536 117 F HA 0.494 5.021 4.527 0.001 0.000 0.322 117 F C -2.203 173.411 175.800 -0.310 0.000 1.144 117 F CA -2.176 55.698 58.000 -0.210 0.000 0.924 117 F CB 1.371 40.286 39.000 -0.141 0.000 1.181 117 F HN 0.241 nan 8.300 nan 0.000 0.438 118 P HA 0.225 nan 4.420 nan 0.000 0.272 118 P C -2.627 174.563 177.300 -0.183 0.000 1.240 118 P CA -1.464 61.381 63.100 -0.425 0.000 0.791 118 P CB -0.061 31.257 31.700 -0.637 0.000 0.978 119 P HA 0.012 nan 4.420 nan 0.000 0.266 119 P C 0.312 177.549 177.300 -0.105 0.000 1.195 119 P CA 0.230 63.197 63.100 -0.222 0.000 0.768 119 P CB 0.088 31.559 31.700 -0.383 0.000 0.838 120 S N 0.973 116.627 115.700 -0.077 0.000 2.589 120 S HA 0.070 4.540 4.470 0.001 0.000 0.265 120 S C 1.362 175.948 174.600 -0.022 0.000 1.342 120 S CA 0.343 58.521 58.200 -0.036 0.000 1.005 120 S CB 0.199 63.380 63.200 -0.032 0.000 0.909 120 S HN 0.463 nan 8.310 nan 0.000 0.555 121 S N 0.623 116.322 115.700 -0.002 0.000 2.461 121 S HA -0.008 4.463 4.470 0.001 0.000 0.228 121 S C 1.158 175.760 174.600 0.003 0.000 1.005 121 S CA 0.641 58.847 58.200 0.010 0.000 0.942 121 S CB -0.593 62.618 63.200 0.018 0.000 0.776 121 S HN 0.822 nan 8.310 nan 0.000 0.514 122 E N 1.235 121.431 120.200 -0.007 0.000 2.230 122 E HA 0.044 4.395 4.350 0.001 0.000 0.192 122 E C 2.135 178.724 176.600 -0.018 0.000 0.987 122 E CA 0.527 56.921 56.400 -0.010 0.000 0.841 122 E CB -0.193 29.500 29.700 -0.011 0.000 0.783 122 E HN 0.597 nan 8.360 nan 0.000 0.481 123 Q N 0.222 120.003 119.800 -0.031 0.000 2.123 123 Q HA -0.111 4.229 4.340 0.001 0.000 0.199 123 Q C 1.675 177.652 176.000 -0.038 0.000 0.966 123 Q CA 0.695 56.471 55.803 -0.045 0.000 0.845 123 Q CB 0.152 28.846 28.738 -0.074 0.000 0.907 123 Q HN 0.224 nan 8.270 nan 0.000 0.439 124 L N 0.409 121.616 121.223 -0.026 0.000 2.083 124 L HA -0.141 4.199 4.340 0.001 0.000 0.209 124 L C 2.309 179.188 176.870 0.015 0.000 1.083 124 L CA 1.787 56.629 54.840 0.003 0.000 0.752 124 L CB -1.214 40.865 42.059 0.033 0.000 0.899 124 L HN 0.205 nan 8.230 nan 0.000 0.433 125 T N -0.894 113.665 114.554 0.009 0.000 2.759 125 T HA -0.139 4.212 4.350 0.001 0.000 0.269 125 T C 1.719 176.422 174.700 0.005 0.000 1.042 125 T CA 1.532 63.638 62.100 0.009 0.000 1.140 125 T CB -0.223 68.649 68.868 0.005 0.000 0.864 125 T HN 0.535 nan 8.240 nan 0.000 0.455 126 S N -0.117 115.581 115.700 -0.003 0.000 2.605 126 S HA 0.449 4.919 4.470 0.001 0.000 0.217 126 S C 1.605 176.201 174.600 -0.006 0.000 0.958 126 S CA 0.408 58.605 58.200 -0.006 0.000 0.919 126 S CB 0.117 63.310 63.200 -0.012 0.000 0.780 126 S HN 0.690 nan 8.310 nan 0.000 0.507 127 G N -0.461 108.338 108.800 -0.001 0.000 2.179 127 G HA2 -0.018 3.942 3.960 0.001 0.000 0.220 127 G HA3 -0.018 3.942 3.960 0.001 0.000 0.220 127 G C 0.287 175.184 174.900 -0.005 0.000 0.990 127 G CA -0.339 44.763 45.100 0.003 0.000 0.646 127 G HN 1.144 nan 8.290 nan 0.000 0.517 128 G N -0.956 107.828 108.800 -0.026 0.000 2.511 128 G HA2 0.888 4.849 3.960 0.001 0.000 0.318 128 G HA3 0.888 4.849 3.960 0.001 0.000 0.318 128 G C -0.467 174.370 174.900 -0.105 0.000 1.210 128 G CA -0.122 44.945 45.100 -0.055 0.000 0.969 128 G HN 1.687 nan 8.290 nan 0.000 0.484 129 A N 0.574 123.294 122.820 -0.166 0.000 2.684 129 A HA 0.664 4.984 4.320 0.001 0.000 0.289 129 A C -0.317 177.059 177.584 -0.348 0.000 1.139 129 A CA -0.435 51.398 52.037 -0.341 0.000 0.793 129 A CB 0.836 19.531 19.000 -0.509 0.000 1.334 129 A HN 0.711 nan 8.150 nan 0.000 0.408 130 S N 0.919 116.438 115.700 -0.301 0.000 2.442 130 S HA 0.555 5.025 4.470 0.001 0.000 0.297 130 S C 0.031 174.456 174.600 -0.292 0.000 1.131 130 S CA -0.483 57.549 58.200 -0.279 0.000 1.092 130 S CB 1.423 64.501 63.200 -0.202 0.000 0.998 130 S HN 0.626 nan 8.310 nan 0.000 0.478 131 V N 4.107 123.838 119.914 -0.305 0.000 2.370 131 V HA 0.543 4.663 4.120 0.001 0.000 0.279 131 V C 0.092 176.165 176.094 -0.034 0.000 1.029 131 V CA -0.657 61.559 62.300 -0.140 0.000 0.870 131 V CB 1.197 32.984 31.823 -0.061 0.000 0.984 131 V HN 0.673 nan 8.190 nan 0.000 0.451 132 V N 5.118 125.069 119.914 0.061 0.000 2.715 132 V HA 0.813 4.933 4.120 0.001 0.000 0.310 132 V C -0.752 175.360 176.094 0.029 0.000 1.054 132 V CA -0.400 61.889 62.300 -0.017 0.000 0.928 132 V CB 1.807 33.451 31.823 -0.299 0.000 1.007 132 V HN 1.060 nan 8.190 nan 0.000 0.437 133 c N 6.661 125.198 118.600 -0.104 0.000 2.516 133 c HA 0.774 5.345 4.570 0.001 0.000 0.338 133 c C -1.141 172.828 174.090 -0.202 0.000 1.132 133 c CA -0.670 55.618 56.329 -0.068 0.000 1.310 133 c CB 0.332 42.825 42.510 -0.029 0.000 1.898 133 c HN 0.817 nan 8.230 nan 0.000 0.452 134 F N 5.760 125.806 119.950 0.160 0.000 2.421 134 F HA 0.766 5.293 4.527 0.000 0.000 0.337 134 F C -0.120 175.723 175.800 0.073 0.000 1.105 134 F CA -0.889 57.171 58.000 0.100 0.000 1.049 134 F CB 1.407 40.478 39.000 0.120 0.000 1.139 134 F HN 0.268 nan 8.300 nan 0.000 0.479 135 L N 4.113 125.499 121.223 0.271 0.000 2.406 135 L HA 0.467 4.808 4.340 0.001 0.000 0.270 135 L C -0.851 176.236 176.870 0.360 0.000 0.982 135 L CA -0.413 54.546 54.840 0.198 0.000 0.843 135 L CB 1.194 43.267 42.059 0.023 0.000 1.225 135 L HN 0.431 nan 8.230 nan 0.000 0.412 136 N N 2.065 120.944 118.700 0.298 0.000 2.258 136 N HA 0.404 5.145 4.740 0.001 0.000 0.299 136 N C -0.819 174.791 175.510 0.167 0.000 1.047 136 N CA -0.874 52.298 53.050 0.204 0.000 0.814 136 N CB 1.580 40.132 38.487 0.109 0.000 1.413 136 N HN 0.484 nan 8.380 nan 0.000 0.478 137 N N 0.332 119.051 118.700 0.032 0.000 2.614 137 N HA -0.223 4.517 4.740 0.001 0.000 0.276 137 N C -1.147 174.401 175.510 0.064 0.000 1.119 137 N CA 0.749 53.782 53.050 -0.029 0.000 0.742 137 N CB -1.577 36.908 38.487 -0.003 0.000 0.900 137 N HN 0.460 nan 8.380 nan 0.000 0.549 138 F N -1.640 118.362 119.950 0.086 0.000 2.594 138 F HA 0.865 5.392 4.527 0.000 0.000 0.335 138 F C -0.170 175.802 175.800 0.286 0.000 1.058 138 F CA -1.583 56.449 58.000 0.054 0.000 0.981 138 F CB 1.335 40.193 39.000 -0.237 0.000 1.289 138 F HN 0.095 nan 8.300 nan 0.000 0.490 139 Y N 1.727 122.277 120.300 0.417 0.000 2.436 139 Y HA 0.485 5.035 4.550 0.001 0.000 0.327 139 Y C -3.001 173.214 175.900 0.526 0.000 1.138 139 Y CA -2.135 56.229 58.100 0.441 0.000 1.042 139 Y CB 2.373 40.973 38.460 0.233 0.000 1.302 139 Y HN 0.514 nan 8.280 nan 0.000 0.439 140 P HA 0.151 nan 4.420 nan 0.000 0.297 140 P C -0.154 177.199 177.300 0.087 0.000 1.303 140 P CA -0.146 62.583 63.100 -0.618 0.000 0.753 140 P CB 1.376 32.778 31.700 -0.497 0.000 1.281 141 K N -0.789 119.495 120.400 -0.194 0.000 2.147 141 K HA -0.087 4.233 4.320 0.001 0.000 0.205 141 K C 0.092 176.782 176.600 0.149 0.000 1.049 141 K CA 1.014 57.192 56.287 -0.181 0.000 0.936 141 K CB -0.393 31.596 32.500 -0.852 0.000 0.722 141 K HN 0.353 nan 8.250 nan 0.000 0.446 142 D N 1.211 121.623 120.400 0.020 0.000 2.382 142 D HA 0.076 4.717 4.640 0.001 0.000 0.259 142 D C -0.535 175.854 176.300 0.148 0.000 1.224 142 D CA 0.592 54.608 54.000 0.025 0.000 0.894 142 D CB 0.527 41.284 40.800 -0.071 0.000 1.127 142 D HN 0.204 nan 8.370 nan 0.000 0.487 143 I N 2.165 122.858 120.570 0.205 0.000 2.802 143 I HA 0.239 4.410 4.170 0.001 0.000 0.298 143 I C -1.290 174.904 176.117 0.130 0.000 1.176 143 I CA -0.912 60.467 61.300 0.131 0.000 1.025 143 I CB 1.801 39.743 38.000 -0.096 0.000 1.243 143 I HN 0.117 nan 8.210 nan 0.000 0.424 144 N N 5.497 124.228 118.700 0.051 0.000 2.361 144 N HA 0.659 5.399 4.740 0.001 0.000 0.302 144 N C -1.488 174.012 175.510 -0.016 0.000 1.074 144 N CA -0.555 52.520 53.050 0.042 0.000 0.850 144 N CB 2.312 40.819 38.487 0.033 0.000 1.228 144 N HN 0.138 nan 8.380 nan 0.000 0.491 145 V N 0.580 120.488 119.914 -0.011 0.000 2.577 145 V HA 0.456 4.576 4.120 0.001 0.000 0.303 145 V C -0.374 175.687 176.094 -0.056 0.000 1.042 145 V CA -0.796 61.453 62.300 -0.086 0.000 0.872 145 V CB 1.637 33.397 31.823 -0.104 0.000 0.998 145 V HN 0.628 nan 8.190 nan 0.000 0.423 146 K N 3.389 123.713 120.400 -0.127 0.000 2.345 146 K HA 0.475 4.796 4.320 0.001 0.000 0.255 146 K C -1.712 174.787 176.600 -0.169 0.000 0.934 146 K CA -0.587 55.665 56.287 -0.058 0.000 0.801 146 K CB 1.550 34.031 32.500 -0.031 0.000 1.137 146 K HN 0.628 nan 8.250 nan 0.000 0.424 147 W N 3.366 124.668 121.300 0.004 0.000 2.351 147 W HA 0.340 5.001 4.660 0.001 0.000 0.311 147 W C 0.018 176.531 176.519 -0.009 0.000 1.168 147 W CA -0.386 56.967 57.345 0.013 0.000 1.200 147 W CB 1.127 30.603 29.460 0.027 0.000 1.221 147 W HN 0.271 nan 8.180 nan 0.000 0.519 148 K N 3.878 124.385 120.400 0.178 0.000 2.358 148 K HA 0.503 4.823 4.320 0.001 0.000 0.260 148 K C -0.901 175.712 176.600 0.022 0.000 0.956 148 K CA -0.622 55.705 56.287 0.066 0.000 0.834 148 K CB 1.305 33.806 32.500 0.002 0.000 1.102 148 K HN 0.370 nan 8.250 nan 0.000 0.431 149 I N 3.454 123.975 120.570 -0.082 0.000 2.355 149 I HA 0.077 4.247 4.170 0.001 0.000 0.288 149 I C -0.273 175.677 176.117 -0.278 0.000 0.999 149 I CA -0.203 60.908 61.300 -0.315 0.000 1.163 149 I CB 1.412 39.162 38.000 -0.417 0.000 1.316 149 I HN 0.739 nan 8.210 nan 0.000 0.454 150 D N 5.436 125.668 120.400 -0.280 0.000 2.882 150 D HA -0.212 4.429 4.640 0.001 0.000 0.229 150 D C 1.067 177.317 176.300 -0.083 0.000 1.167 150 D CA 1.664 55.583 54.000 -0.136 0.000 0.759 150 D CB -0.765 40.025 40.800 -0.017 0.000 1.088 150 D HN 1.131 nan 8.370 nan 0.000 0.425 151 G N -1.424 107.325 108.800 -0.085 0.000 2.176 151 G HA2 -0.236 3.725 3.960 0.001 0.000 0.232 151 G HA3 -0.236 3.725 3.960 0.001 0.000 0.232 151 G C 0.235 175.112 174.900 -0.038 0.000 0.986 151 G CA 0.631 45.701 45.100 -0.051 0.000 0.643 151 G HN 1.125 nan 8.290 nan 0.000 0.522 152 S N -0.273 115.399 115.700 -0.046 0.000 2.532 152 S HA 0.696 5.167 4.470 0.001 0.000 0.301 152 S C -0.162 174.429 174.600 -0.015 0.000 1.083 152 S CA -0.730 57.453 58.200 -0.027 0.000 1.025 152 S CB 2.444 65.630 63.200 -0.024 0.000 1.056 152 S HN 0.332 nan 8.310 nan 0.000 0.494 153 E N 0.797 120.999 120.200 0.004 0.000 2.708 153 E HA -0.067 4.283 4.350 0.001 0.000 0.260 153 E C -0.114 176.506 176.600 0.033 0.000 0.937 153 E CA 0.641 57.059 56.400 0.030 0.000 0.953 153 E CB 0.354 30.070 29.700 0.028 0.000 0.915 153 E HN 0.446 nan 8.360 nan 0.000 0.487 154 R N 2.151 122.700 120.500 0.083 0.000 2.534 154 R HA 0.111 4.451 4.340 0.001 0.000 0.301 154 R C 0.462 176.818 176.300 0.095 0.000 0.961 154 R CA -0.108 56.032 56.100 0.066 0.000 0.871 154 R CB 0.811 31.148 30.300 0.063 0.000 1.170 154 R HN 0.489 nan 8.270 nan 0.000 0.446 155 Q N 1.870 121.700 119.800 0.049 0.000 2.404 155 Q HA 0.156 4.496 4.340 0.001 0.000 0.262 155 Q C -0.374 175.640 176.000 0.024 0.000 0.846 155 Q CA -0.127 55.709 55.803 0.055 0.000 0.978 155 Q CB 0.626 29.391 28.738 0.045 0.000 1.156 155 Q HN 0.605 nan 8.270 nan 0.000 0.548 156 N N 0.673 119.372 118.700 -0.002 0.000 2.498 156 N HA 0.289 5.029 4.740 0.001 0.000 0.287 156 N C 0.796 176.274 175.510 -0.052 0.000 1.097 156 N CA 0.672 53.712 53.050 -0.017 0.000 0.973 156 N CB 1.604 40.084 38.487 -0.013 0.000 1.153 156 N HN 0.253 nan 8.380 nan 0.000 0.472 157 G N -0.097 108.668 108.800 -0.058 0.000 2.176 157 G HA2 -0.257 3.703 3.960 0.001 0.000 0.253 157 G HA3 -0.257 3.703 3.960 0.001 0.000 0.253 157 G C -0.308 174.506 174.900 -0.144 0.000 0.979 157 G CA 0.076 45.118 45.100 -0.098 0.000 0.641 157 G HN 0.529 nan 8.290 nan 0.000 0.530 158 V N 1.548 121.399 119.914 -0.105 0.000 2.461 158 V HA 0.608 4.729 4.120 0.001 0.000 0.275 158 V C 0.572 176.651 176.094 -0.024 0.000 1.047 158 V CA -0.194 62.052 62.300 -0.090 0.000 0.955 158 V CB 1.433 33.269 31.823 0.022 0.000 0.988 158 V HN 0.309 nan 8.190 nan 0.000 0.471 159 L N 5.655 126.858 121.223 -0.032 0.000 2.342 159 L HA 0.501 4.841 4.340 0.001 0.000 0.276 159 L C -0.088 176.779 176.870 -0.005 0.000 0.997 159 L CA -0.223 54.615 54.840 -0.003 0.000 0.838 159 L CB 1.204 43.252 42.059 -0.019 0.000 1.224 159 L HN 0.600 nan 8.230 nan 0.000 0.416 160 N N 1.366 120.065 118.700 -0.001 0.000 2.473 160 N HA 0.502 5.242 4.740 0.001 0.000 0.291 160 N C -0.788 174.639 175.510 -0.139 0.000 1.083 160 N CA -0.346 52.616 53.050 -0.147 0.000 0.951 160 N CB 1.735 40.084 38.487 -0.231 0.000 1.164 160 N HN 0.364 nan 8.380 nan 0.000 0.480 161 S N 1.395 116.930 115.700 -0.275 0.000 2.614 161 S HA 0.403 4.874 4.470 0.001 0.000 0.288 161 S C -1.467 173.057 174.600 -0.127 0.000 1.137 161 S CA -0.686 57.474 58.200 -0.068 0.000 0.992 161 S CB 0.604 63.820 63.200 0.026 0.000 1.026 161 S HN 0.453 nan 8.310 nan 0.000 0.486 162 W N 2.955 124.320 121.300 0.108 0.000 2.512 162 W HA 0.383 5.044 4.660 0.000 0.000 0.335 162 W C 0.691 177.274 176.519 0.106 0.000 1.088 162 W CA -0.781 56.638 57.345 0.124 0.000 1.236 162 W CB 1.684 31.203 29.460 0.099 0.000 1.307 162 W HN 0.687 nan 8.180 nan 0.000 0.567 163 T N -1.526 113.226 114.554 0.330 0.000 2.897 163 T HA 0.266 4.617 4.350 0.001 0.000 0.278 163 T C 0.032 174.908 174.700 0.293 0.000 0.981 163 T CA -0.759 61.478 62.100 0.230 0.000 0.973 163 T CB 1.724 70.671 68.868 0.132 0.000 1.092 163 T HN 0.220 nan 8.240 nan 0.000 0.543 164 D N 0.238 120.758 120.400 0.200 0.000 2.411 164 D HA 0.116 4.757 4.640 0.001 0.000 0.251 164 D C 0.264 176.619 176.300 0.093 0.000 1.201 164 D CA -0.335 53.792 54.000 0.212 0.000 0.996 164 D CB 0.556 41.423 40.800 0.112 0.000 1.101 164 D HN 0.637 nan 8.370 nan 0.000 0.504 165 Q N 1.041 120.817 119.800 -0.041 0.000 2.269 165 Q HA -0.072 4.269 4.340 0.001 0.000 0.300 165 Q C -0.073 175.800 176.000 -0.211 0.000 1.070 165 Q CA 0.403 55.965 55.803 -0.403 0.000 0.957 165 Q CB 0.446 29.017 28.738 -0.277 0.000 1.131 165 Q HN 0.290 nan 8.270 nan 0.000 0.377 166 D N 2.077 122.331 120.400 -0.243 0.000 2.399 166 D HA -0.053 4.587 4.640 0.001 0.000 0.241 166 D C 0.061 176.296 176.300 -0.109 0.000 1.133 166 D CA 0.188 54.103 54.000 -0.140 0.000 0.890 166 D CB 1.475 42.192 40.800 -0.138 0.000 1.201 166 D HN 0.586 nan 8.370 nan 0.000 0.432 167 S N 2.104 117.762 115.700 -0.070 0.000 2.395 167 S HA -0.052 4.419 4.470 0.001 0.000 0.225 167 S C 1.545 176.119 174.600 -0.043 0.000 1.027 167 S CA 0.599 58.770 58.200 -0.048 0.000 0.965 167 S CB 0.204 63.386 63.200 -0.030 0.000 0.812 167 S HN 0.410 nan 8.310 nan 0.000 0.482 168 K N 1.436 121.808 120.400 -0.046 0.000 2.049 168 K HA 0.045 4.366 4.320 0.001 0.000 0.214 168 K C 0.765 177.334 176.600 -0.051 0.000 1.026 168 K CA 0.762 57.026 56.287 -0.039 0.000 0.954 168 K CB -1.089 31.391 32.500 -0.033 0.000 0.838 168 K HN 0.478 nan 8.250 nan 0.000 0.450 169 D N 0.232 120.597 120.400 -0.059 0.000 2.346 169 D HA -0.008 4.632 4.640 0.001 0.000 0.249 169 D C -0.281 175.955 176.300 -0.107 0.000 1.308 169 D CA -0.153 53.803 54.000 -0.073 0.000 0.987 169 D CB 0.466 41.229 40.800 -0.062 0.000 1.114 169 D HN -0.084 nan 8.370 nan 0.000 0.529 170 S N -1.121 114.497 115.700 -0.138 0.000 2.499 170 S HA 0.293 4.763 4.470 0.001 0.000 0.238 170 S C -0.233 174.224 174.600 -0.239 0.000 1.205 170 S CA -0.609 57.479 58.200 -0.187 0.000 1.203 170 S CB -0.398 62.700 63.200 -0.171 0.000 0.954 170 S HN 0.667 nan 8.310 nan 0.000 0.484 171 T N -0.934 113.484 114.554 -0.228 0.000 2.910 171 T HA 0.737 5.087 4.350 0.001 0.000 0.279 171 T C -0.712 173.734 174.700 -0.424 0.000 0.989 171 T CA -0.527 61.460 62.100 -0.189 0.000 0.968 171 T CB 0.769 69.581 68.868 -0.094 0.000 1.135 171 T HN 0.170 nan 8.240 nan 0.000 0.562 172 Y N -0.877 119.229 120.300 -0.325 0.000 2.562 172 Y HA 0.663 5.214 4.550 0.001 0.000 0.343 172 Y C 0.331 175.745 175.900 -0.809 0.000 1.025 172 Y CA -0.845 56.985 58.100 -0.449 0.000 1.082 172 Y CB 2.675 40.912 38.460 -0.370 0.000 1.264 172 Y HN 0.761 nan 8.280 nan 0.000 0.478 173 S N 2.375 117.980 115.700 -0.159 0.000 2.599 173 S HA 0.679 5.149 4.470 0.001 0.000 0.287 173 S C -1.292 173.420 174.600 0.186 0.000 1.105 173 S CA -0.894 57.302 58.200 -0.006 0.000 0.899 173 S CB 1.854 65.065 63.200 0.019 0.000 1.100 173 S HN 0.565 nan 8.310 nan 0.000 0.482 174 M N 2.089 121.827 119.600 0.231 0.000 2.324 174 M HA 0.411 4.891 4.480 0.001 0.000 0.288 174 M C -1.350 174.963 176.300 0.022 0.000 1.097 174 M CA -0.304 54.969 55.300 -0.045 0.000 0.928 174 M CB 2.118 34.659 32.600 -0.098 0.000 1.648 174 M HN 0.648 nan 8.290 nan 0.000 0.460 175 S N 1.680 117.340 115.700 -0.066 0.000 2.451 175 S HA 0.602 5.072 4.470 0.001 0.000 0.301 175 S C -0.935 173.599 174.600 -0.111 0.000 1.116 175 S CA -0.304 57.895 58.200 -0.001 0.000 1.093 175 S CB 1.358 64.613 63.200 0.091 0.000 1.017 175 S HN 0.660 nan 8.310 nan 0.000 0.482 176 S N 3.004 118.674 115.700 -0.049 0.000 2.561 176 S HA 0.664 5.134 4.470 0.001 0.000 0.303 176 S C -1.071 173.636 174.600 0.179 0.000 1.110 176 S CA -0.453 57.796 58.200 0.081 0.000 1.034 176 S CB 1.043 64.350 63.200 0.180 0.000 1.010 176 S HN 0.680 nan 8.310 nan 0.000 0.482 177 T N 5.005 119.593 114.554 0.057 0.000 2.809 177 T HA 0.438 4.788 4.350 0.001 0.000 0.284 177 T C -0.812 173.702 174.700 -0.310 0.000 0.992 177 T CA -0.433 61.607 62.100 -0.101 0.000 0.957 177 T CB 1.047 69.841 68.868 -0.124 0.000 0.942 177 T HN 0.587 nan 8.240 nan 0.000 0.439 178 L N 3.868 124.667 121.223 -0.708 0.000 2.272 178 L HA 0.739 5.079 4.340 0.001 0.000 0.289 178 L C 0.170 176.759 176.870 -0.468 0.000 1.032 178 L CA 0.028 54.392 54.840 -0.793 0.000 0.810 178 L CB 1.248 42.437 42.059 -1.451 0.000 1.205 178 L HN 0.656 nan 8.230 nan 0.000 0.422 179 T N 5.322 119.697 114.554 -0.299 0.000 2.855 179 T HA 0.795 5.145 4.350 0.001 0.000 0.281 179 T C -0.542 174.065 174.700 -0.155 0.000 1.007 179 T CA -0.482 61.486 62.100 -0.220 0.000 1.009 179 T CB 0.825 69.590 68.868 -0.172 0.000 0.983 179 T HN 0.577 nan 8.240 nan 0.000 0.455 180 L N 2.035 123.180 121.223 -0.129 0.000 2.397 180 L HA 0.697 5.037 4.340 0.001 0.000 0.251 180 L C 0.490 177.341 176.870 -0.032 0.000 1.064 180 L CA -1.363 53.446 54.840 -0.053 0.000 0.859 180 L CB 1.448 43.513 42.059 0.010 0.000 1.468 180 L HN 0.776 nan 8.230 nan 0.000 0.411 181 T N -3.224 111.340 114.554 0.016 0.000 2.910 181 T HA 0.217 4.568 4.350 0.001 0.000 0.293 181 T C 0.839 175.581 174.700 0.070 0.000 1.015 181 T CA -0.542 61.574 62.100 0.026 0.000 1.094 181 T CB 1.346 70.233 68.868 0.031 0.000 0.968 181 T HN 0.762 nan 8.240 nan 0.000 0.521 182 K N 1.390 121.827 120.400 0.061 0.000 2.059 182 K HA -0.257 4.063 4.320 0.001 0.000 0.212 182 K C 1.318 178.014 176.600 0.161 0.000 1.050 182 K CA 2.308 58.667 56.287 0.121 0.000 0.927 182 K CB -0.431 32.120 32.500 0.084 0.000 0.714 182 K HN 0.717 nan 8.250 nan 0.000 0.447 183 D N 0.553 121.015 120.400 0.103 0.000 2.104 183 D HA -0.224 4.417 4.640 0.001 0.000 0.194 183 D C 1.939 178.310 176.300 0.119 0.000 0.994 183 D CA 1.737 55.791 54.000 0.090 0.000 0.830 183 D CB -0.220 40.614 40.800 0.057 0.000 0.959 183 D HN 0.628 nan 8.370 nan 0.000 0.452 184 E N 0.110 120.393 120.200 0.139 0.000 2.208 184 E HA -0.211 4.140 4.350 0.001 0.000 0.193 184 E C 2.164 178.940 176.600 0.293 0.000 0.988 184 E CA 0.406 56.916 56.400 0.182 0.000 0.828 184 E CB -0.398 29.386 29.700 0.140 0.000 0.763 184 E HN 0.270 nan 8.360 nan 0.000 0.478 185 Y N 2.222 122.605 120.300 0.138 0.000 2.097 185 Y HA -0.163 4.387 4.550 0.001 0.000 0.282 185 Y C 1.529 177.562 175.900 0.223 0.000 1.152 185 Y CA 2.207 60.412 58.100 0.175 0.000 1.136 185 Y CB -0.235 38.244 38.460 0.032 0.000 0.975 185 Y HN 0.050 nan 8.280 nan 0.000 0.498 186 E N -0.017 120.197 120.200 0.024 0.000 2.516 186 E HA -0.073 4.277 4.350 0.001 0.000 0.199 186 E C 1.240 177.801 176.600 -0.066 0.000 1.069 186 E CA 0.106 56.443 56.400 -0.105 0.000 0.876 186 E CB -0.061 29.630 29.700 -0.014 0.000 0.843 186 E HN 0.501 nan 8.360 nan 0.000 0.530 187 R N 0.359 120.853 120.500 -0.011 0.000 2.466 187 R HA 0.175 4.515 4.340 0.001 0.000 0.279 187 R C 0.143 176.198 176.300 -0.408 0.000 0.976 187 R CA 0.165 56.181 56.100 -0.141 0.000 1.081 187 R CB 0.378 30.615 30.300 -0.106 0.000 1.215 187 R HN 0.143 nan 8.270 nan 0.000 0.546 188 H N -1.302 117.724 119.070 -0.074 0.000 2.985 188 H HA 0.163 4.719 4.556 0.001 0.000 0.360 188 H C -0.041 175.204 175.328 -0.138 0.000 1.221 188 H CA -0.677 55.296 56.048 -0.124 0.000 1.121 188 H CB 2.022 31.671 29.762 -0.188 0.000 1.854 188 H HN -0.078 nan 8.280 nan 0.000 0.551 189 N N 0.298 118.958 118.700 -0.067 0.000 2.557 189 N HA -0.064 4.677 4.740 0.001 0.000 0.217 189 N C -0.242 175.178 175.510 -0.149 0.000 1.062 189 N CA 0.295 53.293 53.050 -0.088 0.000 0.863 189 N CB 0.876 39.315 38.487 -0.080 0.000 1.390 189 N HN 0.451 nan 8.380 nan 0.000 0.445 190 S N 0.199 115.748 115.700 -0.251 0.000 2.433 190 S HA 0.481 4.952 4.470 0.001 0.000 0.310 190 S C -1.356 173.003 174.600 -0.402 0.000 1.097 190 S CA -0.632 57.415 58.200 -0.255 0.000 1.103 190 S CB 0.714 63.823 63.200 -0.152 0.000 0.992 190 S HN 0.179 nan 8.310 nan 0.000 0.469 191 Y N 1.496 121.641 120.300 -0.258 0.000 2.328 191 Y HA 0.513 5.064 4.550 0.000 0.000 0.333 191 Y C 0.557 176.511 175.900 0.089 0.000 0.958 191 Y CA -0.538 57.550 58.100 -0.020 0.000 1.167 191 Y CB 2.207 40.707 38.460 0.067 0.000 1.151 191 Y HN 0.670 nan 8.280 nan 0.000 0.470 192 T N 2.765 117.444 114.554 0.210 0.000 2.856 192 T HA 0.374 4.724 4.350 0.001 0.000 0.283 192 T C -1.251 173.374 174.700 -0.126 0.000 1.008 192 T CA -0.575 61.561 62.100 0.059 0.000 0.997 192 T CB 1.159 70.023 68.868 -0.006 0.000 0.992 192 T HN 0.731 nan 8.240 nan 0.000 0.454 193 c N 4.302 122.709 118.600 -0.322 0.000 2.316 193 c HA 0.580 5.150 4.570 0.001 0.000 0.324 193 c C -0.494 173.359 174.090 -0.394 0.000 1.226 193 c CA -0.495 55.408 56.329 -0.711 0.000 1.450 193 c CB -0.852 41.219 42.510 -0.731 0.000 2.123 193 c HN 0.913 nan 8.230 nan 0.000 0.454 194 E N 3.937 123.925 120.200 -0.354 0.000 2.176 194 E HA 0.603 4.953 4.350 0.001 0.000 0.267 194 E C -0.602 175.889 176.600 -0.182 0.000 0.893 194 E CA -0.284 55.994 56.400 -0.203 0.000 0.761 194 E CB 2.020 31.638 29.700 -0.137 0.000 1.133 194 E HN 0.826 nan 8.360 nan 0.000 0.409 195 A N 2.858 125.593 122.820 -0.141 0.000 2.287 195 A HA 0.486 4.807 4.320 0.001 0.000 0.317 195 A C -0.327 177.215 177.584 -0.070 0.000 1.220 195 A CA -0.536 51.425 52.037 -0.126 0.000 0.835 195 A CB 0.951 19.858 19.000 -0.155 0.000 1.180 195 A HN 0.466 nan 8.150 nan 0.000 0.500 196 T N 3.216 117.745 114.554 -0.043 0.000 2.771 196 T HA 0.502 4.853 4.350 0.001 0.000 0.281 196 T C -0.653 174.071 174.700 0.040 0.000 0.982 196 T CA -0.062 62.036 62.100 -0.004 0.000 0.978 196 T CB 0.352 69.213 68.868 -0.011 0.000 0.930 196 T HN 0.698 nan 8.240 nan 0.000 0.447 197 H N 1.867 120.898 119.070 -0.065 0.000 2.894 197 H HA 0.284 4.840 4.556 0.000 0.000 0.367 197 H C 0.896 176.216 175.328 -0.013 0.000 1.144 197 H CA -0.676 55.336 56.048 -0.059 0.000 1.180 197 H CB 1.834 31.542 29.762 -0.089 0.000 1.758 197 H HN 0.631 nan 8.280 nan 0.000 0.541 198 K N 1.296 121.359 120.400 -0.562 0.000 2.184 198 K HA -0.235 4.086 4.320 0.001 0.000 0.210 198 K C 1.340 177.878 176.600 -0.104 0.000 1.048 198 K CA 2.747 58.842 56.287 -0.320 0.000 0.931 198 K CB -0.086 32.188 32.500 -0.376 0.000 0.718 198 K HN 0.695 nan 8.250 nan 0.000 0.465 199 T N -2.151 112.429 114.554 0.043 0.000 2.929 199 T HA -0.043 4.307 4.350 0.001 0.000 0.271 199 T C 1.004 175.763 174.700 0.099 0.000 1.085 199 T CA 0.812 63.011 62.100 0.164 0.000 1.125 199 T CB 0.025 69.078 68.868 0.309 0.000 0.874 199 T HN 0.148 nan 8.240 nan 0.000 0.494 200 S N -1.358 114.386 115.700 0.074 0.000 2.537 200 S HA 0.455 4.925 4.470 0.001 0.000 0.270 200 S C 0.752 175.365 174.600 0.022 0.000 1.142 200 S CA -0.268 57.959 58.200 0.045 0.000 0.870 200 S CB 1.722 64.951 63.200 0.048 0.000 1.112 200 S HN 0.099 nan 8.310 nan 0.000 0.466 201 T N 1.980 116.542 114.554 0.013 0.000 2.737 201 T HA 0.043 4.394 4.350 0.001 0.000 0.265 201 T C 0.648 175.350 174.700 0.004 0.000 1.038 201 T CA 1.629 63.732 62.100 0.005 0.000 1.144 201 T CB -0.456 68.415 68.868 0.003 0.000 0.866 201 T HN 0.742 nan 8.240 nan 0.000 0.434 202 S N 3.925 119.629 115.700 0.007 0.000 2.474 202 S HA 0.433 4.903 4.470 0.001 0.000 0.276 202 S C -2.474 172.126 174.600 0.001 0.000 1.227 202 S CA -1.382 56.820 58.200 0.002 0.000 1.050 202 S CB 0.989 64.191 63.200 0.003 0.000 0.939 202 S HN 0.381 nan 8.310 nan 0.000 0.490 203 P HA 0.233 nan 4.420 nan 0.000 0.269 203 P C -0.607 176.679 177.300 -0.024 0.000 1.209 203 P CA -0.329 62.759 63.100 -0.019 0.000 0.776 203 P CB 0.455 32.137 31.700 -0.031 0.000 0.876 204 I N 1.855 122.406 120.570 -0.033 0.000 2.395 204 I HA 0.166 4.337 4.170 0.001 0.000 0.289 204 I C 0.115 176.198 176.117 -0.056 0.000 1.023 204 I CA -0.530 60.748 61.300 -0.036 0.000 1.350 204 I CB 1.162 39.141 38.000 -0.035 0.000 1.409 204 I HN 0.019 nan 8.210 nan 0.000 0.507 205 V N 6.799 126.685 119.914 -0.047 0.000 2.487 205 V HA 0.494 4.614 4.120 0.001 0.000 0.298 205 V C -0.141 175.925 176.094 -0.045 0.000 1.028 205 V CA -0.823 61.443 62.300 -0.057 0.000 0.860 205 V CB 1.618 33.416 31.823 -0.042 0.000 0.991 205 V HN 0.513 nan 8.190 nan 0.000 0.427 206 K N 2.992 123.356 120.400 -0.060 0.000 2.324 206 K HA 0.806 5.127 4.320 0.001 0.000 0.253 206 K C -0.553 176.052 176.600 0.009 0.000 0.932 206 K CA -0.287 55.984 56.287 -0.027 0.000 0.799 206 K CB 2.339 34.816 32.500 -0.039 0.000 1.154 206 K HN 0.930 nan 8.250 nan 0.000 0.425 207 S N 0.997 116.736 115.700 0.066 0.000 2.638 207 S HA 0.816 5.286 4.470 0.001 0.000 0.274 207 S C -0.989 173.768 174.600 0.263 0.000 1.157 207 S CA -0.992 57.294 58.200 0.143 0.000 0.826 207 S CB 1.365 64.603 63.200 0.063 0.000 1.139 207 S HN 0.455 nan 8.310 nan 0.000 0.474 208 F N -0.612 119.395 119.950 0.095 0.000 2.596 208 F HA 0.646 5.173 4.527 0.000 0.000 0.311 208 F C -1.249 174.638 175.800 0.145 0.000 1.116 208 F CA -1.085 56.970 58.000 0.093 0.000 0.957 208 F CB 0.986 40.032 39.000 0.076 0.000 1.250 208 F HN 0.533 nan 8.300 nan 0.000 0.444 209 N N 3.764 122.440 118.700 -0.040 0.000 2.529 209 N HA 0.238 4.978 4.740 0.001 0.000 0.278 209 N C 0.635 176.120 175.510 -0.041 0.000 1.146 209 N CA -0.500 52.479 53.050 -0.118 0.000 0.980 209 N CB 1.783 40.252 38.487 -0.030 0.000 1.124 209 N HN 0.778 nan 8.380 nan 0.000 0.458 210 R N 0.867 121.311 120.500 -0.094 0.000 2.189 210 R HA -0.097 4.243 4.340 0.001 0.000 0.223 210 R C 0.255 176.611 176.300 0.092 0.000 1.092 210 R CA 0.990 57.115 56.100 0.042 0.000 0.989 210 R CB -0.041 30.225 30.300 -0.056 0.000 0.876 210 R HN 0.611 nan 8.270 nan 0.000 0.457 211 N N 0.260 118.991 118.700 0.052 0.000 2.380 211 N HA 0.037 4.778 4.740 0.001 0.000 0.255 211 N C -0.974 174.572 175.510 0.060 0.000 1.158 211 N CA -0.296 52.782 53.050 0.047 0.000 0.878 211 N CB 0.315 38.810 38.487 0.013 0.000 1.138 211 N HN -0.141 nan 8.380 nan 0.000 0.509 212 E N 0.000 120.259 120.200 0.098 0.000 2.725 212 E HA 0.000 4.350 4.350 0.001 0.000 0.291 212 E CA 0.000 56.456 56.400 0.093 0.000 0.976 212 E CB 0.000 29.742 29.700 0.070 0.000 0.812 212 E HN 0.000 nan 8.360 nan 0.000 0.440