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_M 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 0.004 0.000 1.003 1 Q CA 0.000 55.809 55.803 0.010 0.000 1.022 1 Q CB 0.000 28.746 28.738 0.013 0.000 1.108 2 V N 1.538 121.448 119.914 -0.007 0.000 2.406 2 V HA 0.487 4.607 4.120 0.000 0.000 0.272 2 V C 0.170 176.263 176.094 -0.002 0.000 1.043 2 V CA -0.505 61.791 62.300 -0.007 0.000 0.915 2 V CB 1.532 33.345 31.823 -0.017 0.000 0.988 2 V HN -0.052 nan 8.190 nan 0.000 0.466 3 V N 7.117 127.037 119.914 0.011 0.000 2.427 3 V HA 0.474 4.594 4.120 0.000 0.000 0.286 3 V C -0.126 175.983 176.094 0.025 0.000 1.034 3 V CA -0.502 61.810 62.300 0.020 0.000 0.893 3 V CB 1.553 33.391 31.823 0.024 0.000 0.982 3 V HN 0.611 nan 8.190 nan 0.000 0.452 4 L N 4.351 125.592 121.223 0.030 0.000 2.325 4 L HA 0.565 4.906 4.340 0.000 0.000 0.281 4 L C -0.067 176.834 176.870 0.052 0.000 1.004 4 L CA -0.301 54.559 54.840 0.033 0.000 0.823 4 L CB 1.946 44.011 42.059 0.009 0.000 1.236 4 L HN 0.550 nan 8.230 nan 0.000 0.415 5 T N 2.249 116.835 114.554 0.054 0.000 2.767 5 T HA 0.383 4.733 4.350 0.000 0.000 0.284 5 T C -0.263 174.482 174.700 0.076 0.000 0.973 5 T CA -0.564 61.574 62.100 0.063 0.000 0.996 5 T CB 1.545 70.447 68.868 0.056 0.000 0.927 5 T HN 0.474 nan 8.240 nan 0.000 0.456 6 Q N 1.405 121.256 119.800 0.086 0.000 2.245 6 Q HA 0.469 4.809 4.340 0.000 0.000 0.256 6 Q C 0.826 176.889 176.000 0.104 0.000 0.942 6 Q CA -0.560 55.312 55.803 0.115 0.000 0.896 6 Q CB 2.020 30.834 28.738 0.127 0.000 1.272 6 Q HN 0.692 nan 8.270 nan 0.000 0.442 7 S N 2.609 118.382 115.700 0.121 0.000 2.303 7 S HA 0.160 4.631 4.470 0.000 0.000 0.170 7 S C -1.822 172.822 174.600 0.073 0.000 1.226 7 S CA -0.198 58.055 58.200 0.088 0.000 1.750 7 S CB -0.462 62.787 63.200 0.081 0.000 0.714 7 S HN 0.559 nan 8.310 nan 0.000 0.383 8 P HA 0.145 nan 4.420 nan 0.000 0.263 8 P C 0.490 177.824 177.300 0.056 0.000 1.195 8 P CA 0.434 63.565 63.100 0.052 0.000 0.762 8 P CB 0.311 32.039 31.700 0.046 0.000 0.799 9 G N 3.147 111.974 108.800 0.044 0.000 2.421 9 G HA2 0.014 3.975 3.960 0.000 0.000 0.217 9 G HA3 0.014 3.975 3.960 0.000 0.000 0.217 9 G C 0.417 175.335 174.900 0.030 0.000 1.143 9 G CA 0.361 45.483 45.100 0.036 0.000 0.784 9 G HN 0.498 nan 8.290 nan 0.000 0.541 10 I N -0.093 120.496 120.570 0.032 0.000 2.656 10 I HA 0.547 4.718 4.170 0.000 0.000 0.292 10 I C -0.438 175.703 176.117 0.040 0.000 1.144 10 I CA -0.761 60.560 61.300 0.034 0.000 1.038 10 I CB 2.371 40.386 38.000 0.025 0.000 1.244 10 I HN 0.192 nan 8.210 nan 0.000 0.420 11 M N 3.086 122.716 119.600 0.049 0.000 2.773 11 M HA 0.799 5.279 4.480 0.000 0.000 0.270 11 M C -1.173 175.163 176.300 0.060 0.000 1.238 11 M CA -0.583 54.747 55.300 0.049 0.000 0.832 11 M CB 2.308 34.934 32.600 0.042 0.000 1.672 11 M HN 0.407 nan 8.290 nan 0.000 0.480 12 S N 0.048 115.783 115.700 0.059 0.000 2.599 12 S HA 1.058 5.528 4.470 0.000 0.000 0.287 12 S C -0.881 173.746 174.600 0.045 0.000 1.105 12 S CA -0.264 57.976 58.200 0.067 0.000 0.899 12 S CB 2.146 65.405 63.200 0.098 0.000 1.100 12 S HN 1.548 nan 8.310 nan 0.000 0.482 13 A N 0.492 123.334 122.820 0.037 0.000 2.581 13 A HA 0.896 5.216 4.320 0.000 0.000 0.290 13 A C -0.698 176.889 177.584 0.005 0.000 1.119 13 A CA -0.689 51.357 52.037 0.015 0.000 0.670 13 A CB 1.183 20.183 19.000 0.001 0.000 1.280 13 A HN 1.094 nan 8.150 nan 0.000 0.425 14 S N -0.260 115.435 115.700 -0.008 0.000 2.568 14 S HA 0.791 5.261 4.470 0.000 0.000 0.302 14 S C -2.946 171.640 174.600 -0.022 0.000 1.082 14 S CA -1.656 56.533 58.200 -0.017 0.000 1.009 14 S CB 1.392 64.581 63.200 -0.018 0.000 1.069 14 S HN 0.400 nan 8.310 nan 0.000 0.500 15 P HA 0.308 nan 4.420 nan 0.000 0.266 15 P C 0.545 177.830 177.300 -0.026 0.000 1.215 15 P CA 0.704 63.791 63.100 -0.022 0.000 0.763 15 P CB 0.498 32.187 31.700 -0.018 0.000 0.806 16 G N 2.240 111.020 108.800 -0.033 0.000 2.284 16 G HA2 -0.162 3.799 3.960 0.000 0.000 0.201 16 G HA3 -0.162 3.799 3.960 0.000 0.000 0.201 16 G C -0.016 174.860 174.900 -0.041 0.000 0.998 16 G CA -0.480 44.599 45.100 -0.035 0.000 0.651 16 G HN 0.504 nan 8.290 nan 0.000 0.489 17 E N 0.724 120.899 120.200 -0.042 0.000 2.331 17 E HA 0.431 4.781 4.350 0.000 0.000 0.272 17 E C 0.119 176.681 176.600 -0.064 0.000 1.036 17 E CA -0.496 55.878 56.400 -0.044 0.000 0.864 17 E CB 1.108 30.789 29.700 -0.033 0.000 1.035 17 E HN 0.256 nan 8.360 nan 0.000 0.408 18 K N 2.223 122.585 120.400 -0.063 0.000 2.310 18 K HA 0.153 4.474 4.320 0.000 0.000 0.290 18 K C -1.198 175.353 176.600 -0.082 0.000 1.077 18 K CA -0.252 55.986 56.287 -0.082 0.000 0.922 18 K CB 0.484 32.944 32.500 -0.066 0.000 1.057 18 K HN 0.142 nan 8.250 nan 0.000 0.479 19 V N 4.158 124.002 119.914 -0.116 0.000 2.427 19 V HA 0.423 4.543 4.120 0.000 0.000 0.286 19 V C -0.058 175.961 176.094 -0.125 0.000 1.034 19 V CA -0.631 61.604 62.300 -0.108 0.000 0.893 19 V CB 1.387 33.133 31.823 -0.128 0.000 0.982 19 V HN 0.942 nan 8.190 nan 0.000 0.452 20 T N 5.675 120.179 114.554 -0.084 0.000 2.881 20 T HA 0.740 5.090 4.350 0.000 0.000 0.290 20 T C -1.068 173.607 174.700 -0.041 0.000 1.000 20 T CA -0.398 61.654 62.100 -0.080 0.000 0.978 20 T CB 0.956 69.791 68.868 -0.056 0.000 0.997 20 T HN 0.423 nan 8.240 nan 0.000 0.443 21 I N 3.337 123.880 120.570 -0.045 0.000 2.608 21 I HA 0.448 4.618 4.170 0.000 0.000 0.295 21 I C -0.064 176.146 176.117 0.154 0.000 1.049 21 I CA -0.863 60.460 61.300 0.039 0.000 1.063 21 I CB 2.704 40.703 38.000 -0.002 0.000 1.248 21 I HN 0.622 nan 8.210 nan 0.000 0.424 22 T N 3.902 118.594 114.554 0.229 0.000 2.856 22 T HA 0.346 4.697 4.350 0.000 0.000 0.283 22 T C -1.185 173.717 174.700 0.336 0.000 1.008 22 T CA -0.389 61.874 62.100 0.272 0.000 0.997 22 T CB 1.659 70.619 68.868 0.153 0.000 0.992 22 T HN 0.618 nan 8.240 nan 0.000 0.454 23 c N 2.741 121.556 118.600 0.358 0.000 2.396 23 c HA 0.785 5.355 4.570 0.000 0.000 0.321 23 c C 0.040 174.240 174.090 0.182 0.000 1.233 23 c CA -0.364 56.082 56.329 0.194 0.000 1.440 23 c CB 0.337 42.826 42.510 -0.035 0.000 2.110 23 c HN 0.833 nan 8.230 nan 0.000 0.473 24 S N 3.209 118.980 115.700 0.117 0.000 2.454 24 S HA 0.845 5.315 4.470 0.000 0.000 0.306 24 S C -0.230 174.418 174.600 0.079 0.000 1.100 24 S CA -0.262 57.993 58.200 0.093 0.000 1.087 24 S CB 1.215 64.456 63.200 0.068 0.000 1.019 24 S HN 1.168 nan 8.310 nan 0.000 0.480 25 A N 3.084 125.952 122.820 0.080 0.000 2.340 25 A HA 0.649 4.969 4.320 0.000 0.000 0.331 25 A C 1.141 178.749 177.584 0.040 0.000 1.140 25 A CA -0.522 51.555 52.037 0.067 0.000 0.801 25 A CB 0.955 20.018 19.000 0.105 0.000 1.234 25 A HN 0.780 nan 8.150 nan 0.000 0.469 26 S N 0.344 116.062 115.700 0.030 0.000 2.377 26 S HA -0.107 4.364 4.470 0.000 0.000 0.224 26 S C 1.188 175.798 174.600 0.017 0.000 1.042 26 S CA 1.999 60.212 58.200 0.021 0.000 1.086 26 S CB -0.288 62.922 63.200 0.016 0.000 0.995 26 S HN 1.416 nan 8.310 nan 0.000 0.428 27 S N -0.628 115.083 115.700 0.018 0.000 2.627 27 S HA 0.598 5.068 4.470 0.000 0.000 0.283 27 S C -0.480 174.132 174.600 0.019 0.000 1.127 27 S CA -0.757 57.451 58.200 0.013 0.000 0.863 27 S CB 1.806 65.010 63.200 0.008 0.000 1.121 27 S HN 0.125 nan 8.310 nan 0.000 0.479 28 S N 0.549 116.256 115.700 0.011 0.000 2.573 28 S HA 0.358 4.828 4.470 0.000 0.000 0.297 28 S C 0.096 174.716 174.600 0.033 0.000 1.280 28 S CA 0.098 58.307 58.200 0.014 0.000 1.061 28 S CB -0.832 62.364 63.200 -0.007 0.000 0.812 28 S HN 1.486 nan 8.310 nan 0.000 0.500 29 V N 2.468 122.428 119.914 0.077 0.000 3.001 29 V HA 0.626 4.747 4.120 0.000 0.000 0.314 29 V C 0.847 176.977 176.094 0.059 0.000 1.099 29 V CA -0.623 61.720 62.300 0.073 0.000 0.989 29 V CB 1.510 33.383 31.823 0.083 0.000 1.040 29 V HN 0.714 nan 8.190 nan 0.000 0.434 30 S N 0.855 116.536 115.700 -0.032 0.000 2.357 30 S HA 0.190 4.660 4.470 0.000 0.000 0.221 30 S C -0.099 174.181 174.600 -0.533 0.000 1.031 30 S CA 1.550 59.574 58.200 -0.293 0.000 0.982 30 S CB -0.382 62.638 63.200 -0.300 0.000 0.853 30 S HN 0.784 nan 8.310 nan 0.000 0.458 31 Y N -1.265 119.045 120.300 0.017 0.000 2.615 31 Y HA 0.669 5.220 4.550 0.000 0.000 0.341 31 Y C -0.435 175.193 175.900 -0.453 0.000 1.089 31 Y CA -1.244 56.736 58.100 -0.199 0.000 1.049 31 Y CB 1.133 39.422 38.460 -0.284 0.000 1.296 31 Y HN -0.029 nan 8.280 nan 0.000 0.470 32 M N 1.176 120.407 119.600 -0.615 0.000 2.535 32 M HA 0.573 5.053 4.480 0.000 0.000 0.314 32 M C -2.165 173.770 176.300 -0.608 0.000 1.153 32 M CA -1.212 53.686 55.300 -0.671 0.000 0.924 32 M CB 1.403 33.352 32.600 -1.085 0.000 1.710 32 M HN 0.523 nan 8.290 nan 0.000 0.451 33 Y N 1.542 121.744 120.300 -0.163 0.000 2.409 33 Y HA 0.635 5.185 4.550 0.000 0.000 0.343 33 Y C -1.400 174.505 175.900 0.008 0.000 0.973 33 Y CA -0.207 57.900 58.100 0.012 0.000 1.064 33 Y CB 1.537 40.034 38.460 0.060 0.000 1.207 33 Y HN 0.682 nan 8.280 nan 0.000 0.452 34 W N 2.689 124.081 121.300 0.153 0.000 2.864 34 W HA 0.741 5.401 4.660 0.000 0.000 0.343 34 W C -1.663 174.881 176.519 0.041 0.000 1.109 34 W CA -0.858 56.651 57.345 0.272 0.000 1.192 34 W CB 1.366 30.996 29.460 0.284 0.000 1.426 34 W HN 0.185 nan 8.180 nan 0.000 0.529 35 F N 0.971 121.313 119.950 0.653 0.000 2.588 35 F HA 0.363 4.890 4.527 0.000 0.000 0.310 35 F C -0.087 175.909 175.800 0.326 0.000 1.082 35 F CA -1.248 57.040 58.000 0.480 0.000 0.929 35 F CB 2.131 41.357 39.000 0.376 0.000 1.254 35 F HN 0.163 nan 8.300 nan 0.000 0.455 36 Q N 2.461 122.385 119.800 0.206 0.000 2.274 36 Q HA 0.480 4.821 4.340 0.000 0.000 0.260 36 Q C -1.499 174.422 176.000 -0.132 0.000 0.974 36 Q CA -0.665 54.930 55.803 -0.347 0.000 0.876 36 Q CB 2.186 30.242 28.738 -1.137 0.000 1.297 36 Q HN 0.790 nan 8.270 nan 0.000 0.446 37 Q N 3.105 122.794 119.800 -0.185 0.000 2.263 37 Q HA 0.356 4.696 4.340 0.000 0.000 0.266 37 Q C -1.658 174.266 176.000 -0.128 0.000 1.002 37 Q CA -0.522 55.238 55.803 -0.072 0.000 0.790 37 Q CB 1.678 30.458 28.738 0.070 0.000 1.272 37 Q HN 0.527 nan 8.270 nan 0.000 0.435 38 K N 3.532 123.869 120.400 -0.105 0.000 2.156 38 K HA 0.529 4.850 4.320 0.000 0.000 0.254 38 K C -2.571 174.005 176.600 -0.040 0.000 0.950 38 K CA -2.022 54.215 56.287 -0.084 0.000 0.849 38 K CB 1.371 33.823 32.500 -0.081 0.000 1.100 38 K HN 0.361 nan 8.250 nan 0.000 0.434 39 P HA 0.019 nan 4.420 nan 0.000 0.267 39 P C 0.496 177.790 177.300 -0.010 0.000 1.209 39 P CA 0.605 63.699 63.100 -0.010 0.000 0.763 39 P CB 0.589 32.291 31.700 0.002 0.000 0.816 40 G N 1.772 110.566 108.800 -0.009 0.000 2.213 40 G HA2 -0.181 3.779 3.960 0.000 0.000 0.226 40 G HA3 -0.181 3.779 3.960 0.000 0.000 0.226 40 G C 0.287 175.180 174.900 -0.011 0.000 0.992 40 G CA 0.250 45.345 45.100 -0.009 0.000 0.632 40 G HN 0.827 nan 8.290 nan 0.000 0.511 41 T N -1.360 113.186 114.554 -0.013 0.000 2.926 41 T HA 0.756 5.106 4.350 0.000 0.000 0.289 41 T C 0.314 175.005 174.700 -0.015 0.000 1.054 41 T CA 0.371 62.465 62.100 -0.010 0.000 1.015 41 T CB 1.912 70.778 68.868 -0.003 0.000 1.167 41 T HN 0.542 nan 8.240 nan 0.000 0.526 42 S N 2.547 118.243 115.700 -0.007 0.000 2.585 42 S HA 0.404 4.874 4.470 0.000 0.000 0.273 42 S C -2.213 172.394 174.600 0.012 0.000 1.339 42 S CA -0.674 57.519 58.200 -0.011 0.000 1.028 42 S CB -0.164 63.038 63.200 0.003 0.000 0.906 42 S HN 0.654 nan 8.310 nan 0.000 0.528 43 P HA 0.124 nan 4.420 nan 0.000 0.267 43 P C -0.559 176.866 177.300 0.209 0.000 1.201 43 P CA 0.084 63.230 63.100 0.078 0.000 0.775 43 P CB 0.376 32.049 31.700 -0.045 0.000 0.854 44 K N 1.643 122.244 120.400 0.335 0.000 2.468 44 K HA 0.357 4.677 4.320 0.000 0.000 0.252 44 K C -0.336 176.519 176.600 0.425 0.000 0.932 44 K CA -0.963 55.537 56.287 0.355 0.000 0.794 44 K CB 1.751 34.437 32.500 0.309 0.000 1.241 44 K HN 0.444 nan 8.250 nan 0.000 0.428 45 L N 3.032 124.393 121.223 0.229 0.000 2.578 45 L HA -0.117 4.223 4.340 0.000 0.000 0.279 45 L C 0.740 177.714 176.870 0.174 0.000 1.227 45 L CA 0.839 55.619 54.840 -0.100 0.000 0.900 45 L CB 0.309 42.332 42.059 -0.060 0.000 1.144 45 L HN 0.744 nan 8.230 nan 0.000 0.496 46 W N 5.634 126.862 121.300 -0.120 0.000 3.638 46 W HA 0.290 4.950 4.660 0.000 0.000 0.226 46 W C -0.001 176.510 176.519 -0.013 0.000 1.065 46 W CA -0.034 57.291 57.345 -0.033 0.000 1.751 46 W CB 0.750 30.244 29.460 0.058 0.000 0.873 46 W HN 0.260 nan 8.180 nan 0.000 0.786 47 I N 1.393 122.083 120.570 0.199 0.000 2.607 47 I HA 0.227 4.397 4.170 0.000 0.000 0.290 47 I C -1.124 175.115 176.117 0.203 0.000 1.129 47 I CA -1.103 60.262 61.300 0.107 0.000 1.042 47 I CB 2.008 40.082 38.000 0.123 0.000 1.242 47 I HN -0.112 nan 8.210 nan 0.000 0.421 48 Y N 1.477 121.763 120.300 -0.024 0.000 2.602 48 Y HA 0.602 5.152 4.550 0.000 0.000 0.342 48 Y C 0.672 176.432 175.900 -0.232 0.000 1.029 48 Y CA -1.415 56.638 58.100 -0.078 0.000 1.080 48 Y CB 1.465 39.977 38.460 0.087 0.000 1.284 48 Y HN 0.535 nan 8.280 nan 0.000 0.485 49 S N 1.319 116.763 115.700 -0.427 0.000 3.614 49 S HA -0.279 4.191 4.470 0.000 0.000 0.360 49 S C 0.817 175.304 174.600 -0.189 0.000 1.023 49 S CA 1.366 59.293 58.200 -0.455 0.000 1.114 49 S CB -1.886 61.119 63.200 -0.324 0.000 0.907 49 S HN 1.153 nan 8.310 nan 0.000 0.470 50 T N -1.396 113.035 114.554 -0.204 0.000 12.493 50 T HA -0.328 4.022 4.350 0.000 0.000 0.412 50 T C 0.975 175.672 174.700 -0.005 0.000 1.492 50 T CA 2.673 64.762 62.100 -0.019 0.000 2.445 50 T CB -1.605 67.353 68.868 0.151 0.000 2.784 50 T HN 1.423 nan 8.240 nan 0.000 0.755 51 S N -0.406 115.233 115.700 -0.100 0.000 2.817 51 S HA 0.299 4.769 4.470 0.000 0.000 0.262 51 S C -0.203 174.265 174.600 -0.220 0.000 1.051 51 S CA -0.564 57.571 58.200 -0.108 0.000 1.185 51 S CB 0.428 63.600 63.200 -0.047 0.000 1.152 51 S HN 0.474 nan 8.310 nan 0.000 0.653 52 N N 2.973 121.421 118.700 -0.420 0.000 2.408 52 N HA 0.373 5.113 4.740 0.000 0.000 0.257 52 N C -0.472 174.693 175.510 -0.574 0.000 1.064 52 N CA -0.148 52.530 53.050 -0.620 0.000 0.952 52 N CB 0.882 38.648 38.487 -1.201 0.000 1.093 52 N HN 0.403 nan 8.380 nan 0.000 0.490 53 L N 1.378 122.401 121.223 -0.335 0.000 2.456 53 L HA 0.228 4.569 4.340 0.000 0.000 0.272 53 L C 1.117 177.887 176.870 -0.166 0.000 1.189 53 L CA -0.394 54.276 54.840 -0.284 0.000 0.846 53 L CB 0.305 42.213 42.059 -0.252 0.000 1.111 53 L HN 0.437 nan 8.230 nan 0.000 0.475 54 A N 2.611 125.330 122.820 -0.169 0.000 2.304 54 A HA 0.314 4.635 4.320 0.000 0.000 0.271 54 A C 0.388 177.894 177.584 -0.130 0.000 1.091 54 A CA -0.341 51.692 52.037 -0.006 0.000 0.812 54 A CB 0.868 19.854 19.000 -0.024 0.000 1.056 54 A HN 0.738 nan 8.150 nan 0.000 0.489 55 S N 0.377 116.047 115.700 -0.051 0.000 2.593 55 S HA 0.352 4.822 4.470 0.000 0.000 0.300 55 S C 1.359 175.889 174.600 -0.116 0.000 1.267 55 S CA 1.213 59.372 58.200 -0.069 0.000 1.065 55 S CB -0.446 62.734 63.200 -0.033 0.000 0.807 55 S HN 2.582 nan 8.310 nan 0.000 0.499 56 G N 2.559 111.284 108.800 -0.125 0.000 2.194 56 G HA2 -0.213 3.747 3.960 0.000 0.000 0.236 56 G HA3 -0.213 3.747 3.960 0.000 0.000 0.236 56 G C 0.013 174.751 174.900 -0.269 0.000 0.987 56 G CA -0.026 44.998 45.100 -0.127 0.000 0.635 56 G HN 1.245 nan 8.290 nan 0.000 0.520 57 V N 2.988 122.641 119.914 -0.436 0.000 2.364 57 V HA 0.461 4.581 4.120 0.000 0.000 0.272 57 V C -1.474 174.423 176.094 -0.328 0.000 1.036 57 V CA -1.504 60.363 62.300 -0.721 0.000 0.880 57 V CB 1.262 32.372 31.823 -1.189 0.000 0.991 57 V HN 0.172 nan 8.190 nan 0.000 0.460 58 P HA 0.092 nan 4.420 nan 0.000 0.266 58 P C 0.778 178.148 177.300 0.118 0.000 1.195 58 P CA -0.024 63.121 63.100 0.076 0.000 0.768 58 P CB 0.764 32.602 31.700 0.230 0.000 0.838 59 A N 4.159 127.008 122.820 0.049 0.000 2.131 59 A HA -0.231 4.090 4.320 0.000 0.000 0.220 59 A C 1.920 179.522 177.584 0.031 0.000 1.158 59 A CA 1.506 53.556 52.037 0.021 0.000 0.665 59 A CB -0.847 18.152 19.000 -0.001 0.000 0.795 59 A HN 0.700 nan 8.150 nan 0.000 0.460 60 R N -2.162 118.367 120.500 0.049 0.000 2.280 60 R HA 0.110 4.450 4.340 0.000 0.000 0.207 60 R C -0.312 175.908 176.300 -0.133 0.000 1.043 60 R CA 0.247 56.317 56.100 -0.049 0.000 1.006 60 R CB -0.403 29.843 30.300 -0.091 0.000 0.885 60 R HN 0.332 nan 8.270 nan 0.000 0.467 61 F N 1.434 121.348 119.950 -0.060 0.000 2.379 61 F HA 0.427 4.954 4.527 0.000 0.000 0.332 61 F C 0.591 176.318 175.800 -0.121 0.000 1.096 61 F CA -0.613 57.338 58.000 -0.081 0.000 1.105 61 F CB 1.289 40.254 39.000 -0.058 0.000 1.189 61 F HN -0.102 nan 8.300 nan 0.000 0.515 62 R N 1.047 121.569 120.500 0.035 0.000 2.651 62 R HA 0.658 4.998 4.340 0.000 0.000 0.278 62 R C -1.224 175.029 176.300 -0.078 0.000 1.010 62 R CA -0.783 55.298 56.100 -0.033 0.000 0.896 62 R CB 1.978 32.247 30.300 -0.052 0.000 1.211 62 R HN 0.848 nan 8.270 nan 0.000 0.456 63 G N 1.158 109.910 108.800 -0.081 0.000 2.461 63 G HA2 0.541 4.501 3.960 0.000 0.000 0.323 63 G HA3 0.541 4.501 3.960 0.000 0.000 0.323 63 G C -0.933 173.983 174.900 0.027 0.000 1.229 63 G CA -0.267 44.783 45.100 -0.083 0.000 0.941 63 G HN 0.706 nan 8.290 nan 0.000 0.477 64 S N 0.338 116.105 115.700 0.111 0.000 2.790 64 S HA 0.968 5.438 4.470 0.000 0.000 0.292 64 S C 0.057 174.838 174.600 0.301 0.000 1.197 64 S CA 0.095 58.393 58.200 0.164 0.000 0.851 64 S CB 1.503 64.747 63.200 0.073 0.000 1.217 64 S HN 2.565 nan 8.310 nan 0.000 0.526 65 G N -0.224 108.685 108.800 0.182 0.000 2.371 65 G HA2 0.472 4.432 3.960 0.000 0.000 0.663 65 G HA3 0.472 4.432 3.960 0.000 0.000 0.663 65 G C -0.575 174.213 174.900 -0.188 0.000 1.311 65 G CA 0.286 45.386 45.100 0.001 0.000 0.985 65 G HN 2.410 nan 8.290 nan 0.000 0.566 66 S N -1.809 113.523 115.700 -0.612 0.000 2.578 66 S HA 0.813 5.283 4.470 0.000 0.000 0.272 66 S C 1.338 175.612 174.600 -0.542 0.000 1.145 66 S CA 0.736 58.639 58.200 -0.495 0.000 0.835 66 S CB 1.189 64.293 63.200 -0.160 0.000 1.104 66 S HN 2.996 nan 8.310 nan 0.000 0.458 67 G N 1.466 110.106 108.800 -0.267 0.000 4.728 67 G HA2 -0.393 3.567 3.960 0.000 0.000 0.233 67 G HA3 -0.393 3.567 3.960 0.000 0.000 0.233 67 G C 0.895 175.717 174.900 -0.130 0.000 1.486 67 G CA 1.830 46.840 45.100 -0.150 0.000 1.349 67 G HN 1.814 nan 8.290 nan 0.000 0.779 68 T N -1.226 113.183 114.554 -0.241 0.000 3.092 68 T HA 0.482 4.832 4.350 0.000 0.000 0.273 68 T C 0.165 174.793 174.700 -0.120 0.000 0.898 68 T CA 1.509 63.549 62.100 -0.099 0.000 0.868 68 T CB 0.041 68.872 68.868 -0.062 0.000 1.228 68 T HN 1.172 nan 8.240 nan 0.000 0.555 69 S N 0.842 116.354 115.700 -0.313 0.000 2.647 69 S HA 0.763 5.233 4.470 0.000 0.000 0.300 69 S C -1.749 172.640 174.600 -0.351 0.000 1.129 69 S CA -0.426 57.656 58.200 -0.198 0.000 1.029 69 S CB 0.626 63.754 63.200 -0.121 0.000 1.007 69 S HN 0.308 nan 8.310 nan 0.000 0.484 70 Y N 1.700 122.072 120.300 0.119 0.000 2.576 70 Y HA 0.722 5.272 4.550 0.000 0.000 0.346 70 Y C 0.340 176.426 175.900 0.310 0.000 1.018 70 Y CA -0.578 57.644 58.100 0.203 0.000 1.050 70 Y CB 2.451 41.048 38.460 0.228 0.000 1.280 70 Y HN 0.814 nan 8.280 nan 0.000 0.474 71 S N 1.595 117.599 115.700 0.508 0.000 2.596 71 S HA 0.779 5.249 4.470 0.000 0.000 0.270 71 S C -2.199 172.427 174.600 0.044 0.000 1.155 71 S CA -0.833 57.565 58.200 0.330 0.000 0.827 71 S CB 1.848 65.137 63.200 0.149 0.000 1.130 71 S HN 0.803 nan 8.310 nan 0.000 0.467 72 L N 1.386 122.427 121.223 -0.303 0.000 2.410 72 L HA 0.825 5.165 4.340 0.000 0.000 0.270 72 L C -1.224 175.451 176.870 -0.325 0.000 0.983 72 L CA 0.030 54.524 54.840 -0.578 0.000 0.822 72 L CB 2.150 43.459 42.059 -1.249 0.000 1.285 72 L HN 0.884 nan 8.230 nan 0.000 0.409 73 T N 5.813 120.229 114.554 -0.229 0.000 2.841 73 T HA 0.605 4.956 4.350 0.000 0.000 0.283 73 T C -0.438 174.090 174.700 -0.285 0.000 1.000 73 T CA -0.262 61.715 62.100 -0.204 0.000 0.977 73 T CB 1.347 70.135 68.868 -0.133 0.000 0.979 73 T HN 0.430 nan 8.240 nan 0.000 0.446 74 I N 2.330 122.679 120.570 -0.369 0.000 2.354 74 I HA 0.263 4.433 4.170 0.000 0.000 0.292 74 I C 1.489 177.435 176.117 -0.285 0.000 0.989 74 I CA -0.684 60.318 61.300 -0.497 0.000 1.188 74 I CB 1.878 39.462 38.000 -0.694 0.000 1.342 74 I HN 0.737 nan 8.210 nan 0.000 0.457 75 S N 5.528 121.091 115.700 -0.227 0.000 2.377 75 S HA 0.119 4.589 4.470 0.000 0.000 0.223 75 S C 0.903 175.430 174.600 -0.122 0.000 1.030 75 S CA 0.397 58.513 58.200 -0.141 0.000 0.970 75 S CB 0.045 63.182 63.200 -0.106 0.000 0.830 75 S HN 0.646 nan 8.310 nan 0.000 0.473 76 R N 1.377 121.799 120.500 -0.129 0.000 2.539 76 R HA 0.392 4.732 4.340 0.000 0.000 0.295 76 R C -1.084 175.148 176.300 -0.113 0.000 1.138 76 R CA -0.426 55.615 56.100 -0.098 0.000 0.936 76 R CB 1.514 31.774 30.300 -0.066 0.000 1.182 76 R HN 0.466 nan 8.270 nan 0.000 0.459 77 M N 0.023 119.554 119.600 -0.116 0.000 2.228 77 M HA 0.362 4.843 4.480 0.000 0.000 0.326 77 M C -0.215 176.057 176.300 -0.047 0.000 1.122 77 M CA 0.601 55.832 55.300 -0.115 0.000 1.161 77 M CB 0.631 33.161 32.600 -0.117 0.000 1.437 77 M HN 0.166 nan 8.290 nan 0.000 0.465 78 E N 0.666 120.862 120.200 -0.007 0.000 2.299 78 E HA 0.542 4.892 4.350 0.000 0.000 0.265 78 E C 0.591 177.219 176.600 0.046 0.000 0.911 78 E CA -0.200 56.214 56.400 0.023 0.000 0.789 78 E CB 1.731 31.458 29.700 0.045 0.000 1.246 78 E HN 0.855 nan 8.360 nan 0.000 0.427 79 A N 2.132 124.971 122.820 0.031 0.000 1.915 79 A HA -0.298 4.022 4.320 0.000 0.000 0.220 79 A C 1.589 179.206 177.584 0.054 0.000 1.198 79 A CA 2.509 54.563 52.037 0.028 0.000 0.647 79 A CB -0.862 18.140 19.000 0.004 0.000 0.825 79 A HN 0.742 nan 8.150 nan 0.000 0.456 80 E N -0.540 119.704 120.200 0.074 0.000 2.501 80 E HA -0.169 4.181 4.350 0.000 0.000 0.203 80 E C 0.286 176.974 176.600 0.147 0.000 1.072 80 E CA 1.082 57.539 56.400 0.094 0.000 0.885 80 E CB -0.290 29.475 29.700 0.109 0.000 0.813 80 E HN 0.530 nan 8.360 nan 0.000 0.556 81 D N 1.030 121.541 120.400 0.186 0.000 2.349 81 D HA 0.096 4.737 4.640 0.000 0.000 0.215 81 D C 0.171 176.615 176.300 0.239 0.000 1.016 81 D CA 0.389 54.578 54.000 0.315 0.000 0.870 81 D CB 0.268 41.252 40.800 0.306 0.000 0.917 81 D HN 0.301 nan 8.370 nan 0.000 0.524 82 A N 0.829 123.716 122.820 0.112 0.000 2.476 82 A HA 0.525 4.846 4.320 0.000 0.000 0.275 82 A C 0.363 177.928 177.584 -0.032 0.000 1.133 82 A CA 0.293 52.367 52.037 0.062 0.000 0.797 82 A CB 0.013 19.029 19.000 0.027 0.000 1.081 82 A HN 0.179 nan 8.150 nan 0.000 0.510 83 A N 2.260 125.022 122.820 -0.096 0.000 2.467 83 A HA 0.776 5.096 4.320 0.000 0.000 0.301 83 A C -0.254 177.148 177.584 -0.303 0.000 1.126 83 A CA -0.444 51.419 52.037 -0.291 0.000 0.632 83 A CB 0.284 18.945 19.000 -0.566 0.000 1.331 83 A HN 0.770 nan 8.150 nan 0.000 0.482 84 T N 1.073 115.423 114.554 -0.340 0.000 2.767 84 T HA 0.600 4.950 4.350 0.000 0.000 0.288 84 T C -1.287 173.149 174.700 -0.440 0.000 0.963 84 T CA 0.454 62.373 62.100 -0.302 0.000 1.019 84 T CB 0.086 68.817 68.868 -0.228 0.000 0.923 84 T HN 0.333 nan 8.240 nan 0.000 0.468 85 Y N 1.719 121.906 120.300 -0.189 0.000 2.377 85 Y HA 0.552 5.102 4.550 0.000 0.000 0.339 85 Y C -0.501 175.378 175.900 -0.035 0.000 1.011 85 Y CA -0.944 57.160 58.100 0.007 0.000 1.093 85 Y CB 1.362 39.886 38.460 0.108 0.000 1.201 85 Y HN 0.588 nan 8.280 nan 0.000 0.455 86 Y N 1.291 121.887 120.300 0.493 0.000 2.462 86 Y HA 0.523 5.074 4.550 0.000 0.000 0.346 86 Y C -0.119 176.014 175.900 0.390 0.000 0.976 86 Y CA -1.423 56.908 58.100 0.385 0.000 1.044 86 Y CB 1.393 40.030 38.460 0.295 0.000 1.230 86 Y HN 0.709 nan 8.280 nan 0.000 0.455 87 c N 1.484 120.170 118.600 0.143 0.000 2.364 87 c HA 0.799 5.369 4.570 0.000 0.000 0.356 87 c C -0.483 173.609 174.090 0.003 0.000 1.201 87 c CA -0.615 55.531 56.329 -0.304 0.000 2.227 87 c CB 1.127 43.062 42.510 -0.957 0.000 2.387 87 c HN 0.890 nan 8.230 nan 0.000 0.546 88 Q N 1.276 121.047 119.800 -0.047 0.000 2.379 88 Q HA 0.531 4.871 4.340 0.000 0.000 0.278 88 Q C -1.606 174.353 176.000 -0.069 0.000 1.068 88 Q CA -0.127 55.568 55.803 -0.180 0.000 0.816 88 Q CB 2.408 30.978 28.738 -0.280 0.000 1.387 88 Q HN 0.970 nan 8.270 nan 0.000 0.413 89 Q N 1.425 121.135 119.800 -0.150 0.000 2.348 89 Q HA 0.628 4.968 4.340 0.000 0.000 0.271 89 Q C -0.949 174.972 176.000 -0.133 0.000 1.067 89 Q CA -0.650 55.130 55.803 -0.039 0.000 0.839 89 Q CB 2.020 30.722 28.738 -0.061 0.000 1.354 89 Q HN 0.544 nan 8.270 nan 0.000 0.447 90 R N 0.377 120.840 120.500 -0.061 0.000 2.698 90 R HA 0.201 4.541 4.340 0.000 0.000 0.422 90 R C 0.086 176.293 176.300 -0.155 0.000 1.073 90 R CA 0.401 56.379 56.100 -0.203 0.000 1.054 90 R CB 0.559 30.677 30.300 -0.304 0.000 1.373 90 R HN 0.914 nan 8.270 nan 0.000 0.593 91 S N -1.962 113.665 115.700 -0.122 0.000 2.522 91 S HA 0.253 4.723 4.470 0.000 0.000 0.227 91 S C 1.057 175.556 174.600 -0.169 0.000 0.986 91 S CA 0.495 58.643 58.200 -0.086 0.000 0.929 91 S CB 0.659 63.836 63.200 -0.038 0.000 0.769 91 S HN 0.407 nan 8.310 nan 0.000 0.529 92 G N -0.348 108.250 108.800 -0.338 0.000 2.441 92 G HA2 0.438 4.398 3.960 0.000 0.000 0.225 92 G HA3 0.438 4.398 3.960 0.000 0.000 0.225 92 G C -2.145 172.314 174.900 -0.734 0.000 1.200 92 G CA -0.919 43.907 45.100 -0.458 0.000 0.947 92 G HN 0.190 nan 8.290 nan 0.000 0.484 93 Y N 1.641 121.929 120.300 -0.021 0.000 2.425 93 Y HA 0.636 5.186 4.550 0.000 0.000 0.344 93 Y C -1.679 174.209 175.900 -0.019 0.000 0.969 93 Y CA -1.498 56.586 58.100 -0.027 0.000 1.052 93 Y CB 1.663 40.109 38.460 -0.023 0.000 1.215 93 Y HN 0.488 nan 8.280 nan 0.000 0.451 94 P HA 0.342 nan 4.420 nan 0.000 0.276 94 P C -0.814 176.474 177.300 -0.020 0.000 1.244 94 P CA -0.741 62.418 63.100 0.100 0.000 0.801 94 P CB 0.991 32.728 31.700 0.062 0.000 1.006 95 R N 0.763 121.238 120.500 -0.041 0.000 2.491 95 R HA 0.379 4.719 4.340 0.000 0.000 0.283 95 R C 0.451 176.631 176.300 -0.200 0.000 1.072 95 R CA -0.048 55.932 56.100 -0.199 0.000 1.048 95 R CB -0.019 30.131 30.300 -0.251 0.000 0.983 95 R HN 0.659 nan 8.270 nan 0.000 0.450 96 T N -0.659 113.731 114.554 -0.273 0.000 2.907 96 T HA 0.646 4.997 4.350 0.000 0.000 0.292 96 T C -0.484 174.030 174.700 -0.311 0.000 1.043 96 T CA -0.741 61.263 62.100 -0.160 0.000 1.003 96 T CB 1.132 69.970 68.868 -0.050 0.000 1.084 96 T HN 0.317 nan 8.240 nan 0.000 0.483 97 F N 0.428 120.356 119.950 -0.036 0.000 2.492 97 F HA 0.684 5.211 4.527 0.000 0.000 0.327 97 F C 1.273 177.094 175.800 0.035 0.000 1.079 97 F CA -0.548 57.440 58.000 -0.020 0.000 0.967 97 F CB 1.751 40.701 39.000 -0.083 0.000 1.169 97 F HN 1.021 nan 8.300 nan 0.000 0.472 98 G N 0.320 109.277 108.800 0.262 0.000 2.683 98 G HA2 0.349 4.309 3.960 0.000 0.000 0.260 98 G HA3 0.349 4.309 3.960 0.000 0.000 0.260 98 G C 1.004 176.072 174.900 0.280 0.000 1.238 98 G CA -0.179 45.038 45.100 0.196 0.000 0.934 98 G HN 0.922 nan 8.290 nan 0.000 0.534 99 G N -1.511 107.400 108.800 0.186 0.000 2.572 99 G HA2 0.470 4.430 3.960 0.000 0.000 0.216 99 G HA3 0.470 4.430 3.960 0.000 0.000 0.216 99 G C 0.932 175.903 174.900 0.119 0.000 1.133 99 G CA 0.970 46.173 45.100 0.172 0.000 0.791 99 G HN 1.988 nan 8.290 nan 0.000 0.538 100 G N -1.940 106.858 108.800 -0.003 0.000 2.674 100 G HA2 0.196 4.156 3.960 0.000 0.000 0.686 100 G HA3 0.196 4.156 3.960 0.000 0.000 0.686 100 G C -0.680 174.141 174.900 -0.130 0.000 1.195 100 G CA -0.410 44.459 45.100 -0.386 0.000 0.776 100 G HN 0.509 nan 8.290 nan 0.000 0.654 101 T N 1.513 116.025 114.554 -0.070 0.000 2.786 101 T HA 0.536 4.886 4.350 0.000 0.000 0.283 101 T C 0.234 174.952 174.700 0.031 0.000 0.992 101 T CA -0.496 61.629 62.100 0.042 0.000 0.954 101 T CB 1.561 70.516 68.868 0.146 0.000 0.934 101 T HN 0.663 nan 8.240 nan 0.000 0.440 102 K N 3.407 123.815 120.400 0.014 0.000 2.263 102 K HA 0.414 4.735 4.320 0.000 0.000 0.282 102 K C -0.626 176.012 176.600 0.063 0.000 1.089 102 K CA -0.762 55.535 56.287 0.017 0.000 0.907 102 K CB 0.235 32.738 32.500 0.005 0.000 1.148 102 K HN 0.329 nan 8.250 nan 0.000 0.470 103 L N 5.522 126.805 121.223 0.101 0.000 2.288 103 L HA 0.243 4.584 4.340 0.000 0.000 0.283 103 L C -0.663 176.258 176.870 0.086 0.000 1.072 103 L CA 0.276 55.184 54.840 0.113 0.000 0.862 103 L CB 0.248 42.421 42.059 0.189 0.000 1.245 103 L HN 0.628 nan 8.230 nan 0.000 0.432 104 E N 3.945 124.193 120.200 0.079 0.000 2.292 104 E HA 0.430 4.781 4.350 0.000 0.000 0.258 104 E C -0.462 176.185 176.600 0.078 0.000 1.115 104 E CA -0.897 55.553 56.400 0.084 0.000 0.929 104 E CB 1.668 31.444 29.700 0.127 0.000 1.161 104 E HN 0.633 nan 8.360 nan 0.000 0.453 105 I N -1.450 119.160 120.570 0.068 0.000 2.577 105 I HA 0.349 4.520 4.170 0.000 0.000 0.305 105 I C -0.572 175.585 176.117 0.066 0.000 0.986 105 I CA -0.472 60.854 61.300 0.043 0.000 1.189 105 I CB 1.328 39.326 38.000 -0.004 0.000 1.355 105 I HN 0.320 nan 8.210 nan 0.000 0.476 106 K N 5.807 126.218 120.400 0.018 0.000 2.244 106 K HA 0.670 4.990 4.320 0.000 0.000 0.260 106 K C -0.908 175.600 176.600 -0.154 0.000 0.951 106 K CA -0.741 55.555 56.287 0.014 0.000 0.826 106 K CB 1.029 33.564 32.500 0.057 0.000 1.108 106 K HN 0.959 nan 8.250 nan 0.000 0.433 107 R N 1.400 121.659 120.500 -0.401 0.000 2.781 107 R HA 0.652 4.992 4.340 0.000 0.000 0.268 107 R C -1.294 174.777 176.300 -0.381 0.000 1.047 107 R CA -1.147 54.691 56.100 -0.437 0.000 0.925 107 R CB 0.711 30.717 30.300 -0.491 0.000 1.246 107 R HN 0.470 nan 8.270 nan 0.000 0.456 108 A N 0.636 123.335 122.820 -0.202 0.000 2.287 108 A HA 0.328 4.648 4.320 0.000 0.000 0.273 108 A C -0.639 176.963 177.584 0.030 0.000 1.091 108 A CA -0.491 51.521 52.037 -0.042 0.000 0.817 108 A CB 0.042 19.036 19.000 -0.010 0.000 1.069 108 A HN 0.683 nan 8.150 nan 0.000 0.492 109 D N 0.135 120.634 120.400 0.164 0.000 2.399 109 D HA 0.472 5.112 4.640 0.000 0.000 0.241 109 D C 0.041 176.486 176.300 0.242 0.000 1.133 109 D CA 1.217 55.391 54.000 0.290 0.000 0.890 109 D CB 1.056 42.003 40.800 0.245 0.000 1.201 109 D HN 0.744 nan 8.370 nan 0.000 0.432 110 A N 0.600 123.622 122.820 0.338 0.000 2.455 110 A HA 0.698 5.018 4.320 0.000 0.000 0.300 110 A C -0.665 177.087 177.584 0.279 0.000 1.040 110 A CA -0.684 51.505 52.037 0.254 0.000 0.697 110 A CB 1.579 20.700 19.000 0.202 0.000 1.265 110 A HN 0.542 nan 8.150 nan 0.000 0.407 111 A N 2.894 125.821 122.820 0.178 0.000 2.302 111 A HA 0.816 5.136 4.320 0.000 0.000 0.285 111 A C -2.439 175.181 177.584 0.059 0.000 1.105 111 A CA -1.632 50.458 52.037 0.088 0.000 0.816 111 A CB -0.095 18.962 19.000 0.094 0.000 1.067 111 A HN 0.595 nan 8.150 nan 0.000 0.489 112 P HA 0.153 nan 4.420 nan 0.000 0.276 112 P C -0.495 176.833 177.300 0.047 0.000 1.235 112 P CA 0.154 63.279 63.100 0.042 0.000 0.772 112 P CB 0.472 32.061 31.700 -0.184 0.000 0.871 113 T N 2.922 117.533 114.554 0.095 0.000 2.738 113 T HA 0.235 4.585 4.350 0.000 0.000 0.293 113 T C 0.437 175.187 174.700 0.084 0.000 0.913 113 T CA -0.171 61.974 62.100 0.074 0.000 1.103 113 T CB -0.079 68.837 68.868 0.079 0.000 0.880 113 T HN 0.118 nan 8.240 nan 0.000 0.526 114 V N 3.996 123.939 119.914 0.049 0.000 2.483 114 V HA 0.737 4.857 4.120 0.000 0.000 0.295 114 V C 0.171 176.296 176.094 0.050 0.000 1.035 114 V CA -0.806 61.522 62.300 0.047 0.000 0.896 114 V CB 1.717 33.530 31.823 -0.017 0.000 0.986 114 V HN 1.031 nan 8.190 nan 0.000 0.447 115 S N 4.447 120.206 115.700 0.099 0.000 2.540 115 S HA 0.792 5.263 4.470 0.000 0.000 0.275 115 S C -1.045 173.537 174.600 -0.031 0.000 1.123 115 S CA -0.658 57.550 58.200 0.014 0.000 0.907 115 S CB 1.982 65.211 63.200 0.048 0.000 1.081 115 S HN 0.685 nan 8.310 nan 0.000 0.476 116 I N 1.817 122.249 120.570 -0.231 0.000 2.562 116 I HA 0.763 4.933 4.170 0.000 0.000 0.301 116 I C -1.897 173.959 176.117 -0.435 0.000 1.003 116 I CA -1.224 59.998 61.300 -0.130 0.000 1.127 116 I CB 1.216 39.235 38.000 0.032 0.000 1.304 116 I HN 0.733 nan 8.210 nan 0.000 0.446 117 F N 6.640 126.509 119.950 -0.135 0.000 2.536 117 F HA 0.517 5.044 4.527 0.000 0.000 0.322 117 F C -2.286 173.262 175.800 -0.420 0.000 1.144 117 F CA -2.166 55.683 58.000 -0.252 0.000 0.924 117 F CB 1.204 40.112 39.000 -0.152 0.000 1.181 117 F HN 0.249 nan 8.300 nan 0.000 0.438 118 P HA 0.108 nan 4.420 nan 0.000 0.270 118 P C -2.440 174.701 177.300 -0.265 0.000 1.223 118 P CA -0.900 61.865 63.100 -0.559 0.000 0.785 118 P CB -0.169 31.202 31.700 -0.547 0.000 0.923 119 P HA -0.036 nan 4.420 nan 0.000 0.265 119 P C 0.051 177.264 177.300 -0.145 0.000 1.187 119 P CA 0.318 63.248 63.100 -0.283 0.000 0.766 119 P CB 0.126 31.551 31.700 -0.458 0.000 0.820 120 S N 1.369 117.006 115.700 -0.105 0.000 2.589 120 S HA 0.069 4.539 4.470 0.000 0.000 0.265 120 S C 1.381 175.960 174.600 -0.035 0.000 1.342 120 S CA -0.132 58.035 58.200 -0.054 0.000 1.005 120 S CB 0.103 63.275 63.200 -0.048 0.000 0.909 120 S HN 0.383 nan 8.310 nan 0.000 0.555 121 S N 1.165 116.860 115.700 -0.010 0.000 2.402 121 S HA -0.084 4.386 4.470 0.000 0.000 0.229 121 S C 1.729 176.327 174.600 -0.002 0.000 1.021 121 S CA 1.342 59.545 58.200 0.006 0.000 0.974 121 S CB -0.504 62.704 63.200 0.014 0.000 0.800 121 S HN 0.832 nan 8.310 nan 0.000 0.484 122 E N 1.309 121.502 120.200 -0.011 0.000 2.028 122 E HA -0.171 4.179 4.350 0.000 0.000 0.191 122 E C 2.262 178.848 176.600 -0.022 0.000 0.988 122 E CA 0.928 57.320 56.400 -0.015 0.000 0.799 122 E CB -0.175 29.515 29.700 -0.017 0.000 0.755 122 E HN 0.450 nan 8.360 nan 0.000 0.447 123 Q N 0.483 120.260 119.800 -0.038 0.000 2.152 123 Q HA -0.215 4.125 4.340 0.000 0.000 0.206 123 Q C 2.161 178.137 176.000 -0.040 0.000 0.985 123 Q CA 1.201 56.973 55.803 -0.051 0.000 0.863 123 Q CB -0.036 28.652 28.738 -0.083 0.000 0.904 123 Q HN 0.319 nan 8.270 nan 0.000 0.422 124 L N -0.014 121.193 121.223 -0.026 0.000 2.109 124 L HA -0.098 4.242 4.340 0.000 0.000 0.207 124 L C 2.172 179.050 176.870 0.014 0.000 1.086 124 L CA 1.421 56.263 54.840 0.004 0.000 0.760 124 L CB -0.385 41.695 42.059 0.036 0.000 0.910 124 L HN 0.303 nan 8.230 nan 0.000 0.437 125 T N -4.308 110.251 114.554 0.009 0.000 3.658 125 T HA 0.075 4.425 4.350 0.000 0.000 0.250 125 T C 0.826 175.527 174.700 0.002 0.000 1.060 125 T CA 0.432 62.537 62.100 0.009 0.000 0.962 125 T CB -0.102 68.770 68.868 0.008 0.000 1.075 125 T HN 0.184 nan 8.240 nan 0.000 0.610 126 S N -0.784 114.915 115.700 -0.001 0.000 2.800 126 S HA 0.514 4.984 4.470 0.000 0.000 0.266 126 S C 1.457 176.054 174.600 -0.005 0.000 1.029 126 S CA -0.276 57.921 58.200 -0.006 0.000 1.302 126 S CB 0.745 63.937 63.200 -0.014 0.000 1.212 126 S HN 0.900 nan 8.310 nan 0.000 0.683 127 G N 1.153 109.954 108.800 0.002 0.000 2.175 127 G HA2 -0.093 3.867 3.960 0.000 0.000 0.244 127 G HA3 -0.093 3.867 3.960 0.000 0.000 0.244 127 G C 0.234 175.134 174.900 -0.000 0.000 0.982 127 G CA -0.187 44.917 45.100 0.007 0.000 0.641 127 G HN 0.914 nan 8.290 nan 0.000 0.527 128 G N -1.018 107.771 108.800 -0.019 0.000 2.568 128 G HA2 0.886 4.846 3.960 0.000 0.000 0.313 128 G HA3 0.886 4.846 3.960 0.000 0.000 0.313 128 G C -0.393 174.457 174.900 -0.084 0.000 1.227 128 G CA -0.141 44.932 45.100 -0.046 0.000 0.979 128 G HN 1.696 nan 8.290 nan 0.000 0.486 129 A N 0.617 123.353 122.820 -0.140 0.000 2.684 129 A HA 0.653 4.973 4.320 0.000 0.000 0.289 129 A C -0.227 177.158 177.584 -0.332 0.000 1.139 129 A CA -0.494 51.366 52.037 -0.295 0.000 0.793 129 A CB 0.604 19.370 19.000 -0.390 0.000 1.334 129 A HN 0.949 nan 8.150 nan 0.000 0.408 130 S N 0.689 116.210 115.700 -0.298 0.000 2.541 130 S HA 0.664 5.134 4.470 0.000 0.000 0.283 130 S C -0.056 174.350 174.600 -0.323 0.000 1.196 130 S CA -0.692 57.332 58.200 -0.295 0.000 1.062 130 S CB 1.764 64.831 63.200 -0.221 0.000 1.009 130 S HN 0.691 nan 8.310 nan 0.000 0.502 131 V N 2.920 122.636 119.914 -0.329 0.000 2.384 131 V HA 0.564 4.684 4.120 0.000 0.000 0.287 131 V C -0.112 175.939 176.094 -0.072 0.000 1.020 131 V CA -0.737 61.453 62.300 -0.183 0.000 0.850 131 V CB 1.269 33.043 31.823 -0.081 0.000 0.987 131 V HN 0.735 nan 8.190 nan 0.000 0.436 132 V N 5.456 125.395 119.914 0.041 0.000 2.555 132 V HA 0.725 4.845 4.120 0.000 0.000 0.302 132 V C -0.719 175.414 176.094 0.065 0.000 1.038 132 V CA -0.258 62.023 62.300 -0.031 0.000 0.887 132 V CB 1.673 33.296 31.823 -0.333 0.000 0.991 132 V HN 1.042 nan 8.190 nan 0.000 0.434 133 c N 7.272 125.873 118.600 0.002 0.000 2.397 133 c HA 0.747 5.317 4.570 0.000 0.000 0.325 133 c C -0.982 173.050 174.090 -0.096 0.000 1.201 133 c CA -0.713 55.619 56.329 0.006 0.000 1.377 133 c CB 0.472 42.968 42.510 -0.024 0.000 2.038 133 c HN 0.808 nan 8.230 nan 0.000 0.457 134 F N 5.687 125.743 119.950 0.177 0.000 2.436 134 F HA 0.718 5.245 4.527 0.000 0.000 0.340 134 F C -0.130 175.719 175.800 0.081 0.000 1.113 134 F CA -0.865 57.209 58.000 0.124 0.000 1.022 134 F CB 1.462 40.567 39.000 0.175 0.000 1.128 134 F HN 0.248 nan 8.300 nan 0.000 0.466 135 L N 4.630 126.027 121.223 0.289 0.000 2.388 135 L HA 0.432 4.772 4.340 0.000 0.000 0.267 135 L C -0.765 176.326 176.870 0.369 0.000 0.995 135 L CA -0.448 54.510 54.840 0.197 0.000 0.864 135 L CB 0.883 42.947 42.059 0.008 0.000 1.216 135 L HN 0.405 nan 8.230 nan 0.000 0.430 136 N N 2.369 121.246 118.700 0.294 0.000 2.342 136 N HA 0.429 5.170 4.740 0.000 0.000 0.293 136 N C -0.618 175.016 175.510 0.206 0.000 1.026 136 N CA -0.784 52.400 53.050 0.223 0.000 0.857 136 N CB 1.494 40.042 38.487 0.102 0.000 1.256 136 N HN 0.413 nan 8.380 nan 0.000 0.484 137 N N 0.240 118.983 118.700 0.073 0.000 2.699 137 N HA -0.191 4.549 4.740 0.000 0.000 0.257 137 N C -1.405 174.164 175.510 0.099 0.000 1.077 137 N CA 0.660 53.713 53.050 0.005 0.000 0.702 137 N CB -1.609 36.890 38.487 0.019 0.000 0.886 137 N HN 0.490 nan 8.380 nan 0.000 0.549 138 F N -1.826 118.185 119.950 0.101 0.000 2.618 138 F HA 0.865 5.392 4.527 0.000 0.000 0.332 138 F C -0.364 175.619 175.800 0.306 0.000 1.061 138 F CA -1.444 56.608 58.000 0.085 0.000 0.974 138 F CB 1.420 40.313 39.000 -0.178 0.000 1.310 138 F HN 0.041 nan 8.300 nan 0.000 0.491 139 Y N 1.703 122.262 120.300 0.432 0.000 2.519 139 Y HA 0.535 5.086 4.550 0.000 0.000 0.336 139 Y C -2.940 173.284 175.900 0.540 0.000 1.089 139 Y CA -2.226 56.144 58.100 0.449 0.000 1.025 139 Y CB 2.582 41.196 38.460 0.256 0.000 1.318 139 Y HN 0.521 nan 8.280 nan 0.000 0.452 140 P HA 0.132 nan 4.420 nan 0.000 0.289 140 P C -0.253 177.082 177.300 0.058 0.000 1.299 140 P CA -0.095 62.737 63.100 -0.447 0.000 0.766 140 P CB 1.333 32.806 31.700 -0.380 0.000 1.226 141 K N -0.671 119.544 120.400 -0.308 0.000 2.148 141 K HA -0.074 4.246 4.320 0.000 0.000 0.204 141 K C 0.152 176.814 176.600 0.104 0.000 1.050 141 K CA 0.965 57.053 56.287 -0.332 0.000 0.942 141 K CB -0.393 31.482 32.500 -1.042 0.000 0.724 141 K HN 0.375 nan 8.250 nan 0.000 0.446 142 D N 0.854 121.248 120.400 -0.010 0.000 2.458 142 D HA 0.113 4.753 4.640 0.000 0.000 0.243 142 D C -0.420 176.001 176.300 0.200 0.000 1.146 142 D CA 0.707 54.733 54.000 0.044 0.000 0.877 142 D CB 0.757 41.520 40.800 -0.063 0.000 1.176 142 D HN 0.193 nan 8.370 nan 0.000 0.461 143 I N 1.751 122.457 120.570 0.227 0.000 2.785 143 I HA 0.147 4.317 4.170 0.000 0.000 0.293 143 I C -1.682 174.540 176.117 0.174 0.000 1.446 143 I CA -0.838 60.562 61.300 0.168 0.000 1.028 143 I CB 1.769 39.759 38.000 -0.016 0.000 1.349 143 I HN 0.175 nan 8.210 nan 0.000 0.438 144 N N 6.079 124.826 118.700 0.078 0.000 2.354 144 N HA 0.597 5.337 4.740 0.000 0.000 0.287 144 N C -1.254 174.259 175.510 0.005 0.000 1.016 144 N CA -0.545 52.548 53.050 0.071 0.000 0.871 144 N CB 2.337 40.856 38.487 0.053 0.000 1.299 144 N HN 0.109 nan 8.380 nan 0.000 0.482 145 V N 0.861 120.776 119.914 0.002 0.000 2.483 145 V HA 0.510 4.630 4.120 0.000 0.000 0.295 145 V C 0.055 176.115 176.094 -0.058 0.000 1.035 145 V CA -0.764 61.485 62.300 -0.084 0.000 0.896 145 V CB 1.617 33.375 31.823 -0.108 0.000 0.986 145 V HN 0.644 nan 8.190 nan 0.000 0.447 146 K N 3.045 123.360 120.400 -0.143 0.000 2.426 146 K HA 0.425 4.745 4.320 0.000 0.000 0.254 146 K C -1.827 174.655 176.600 -0.196 0.000 0.936 146 K CA -0.573 55.672 56.287 -0.071 0.000 0.801 146 K CB 1.505 33.983 32.500 -0.036 0.000 1.139 146 K HN 0.649 nan 8.250 nan 0.000 0.424 147 W N 3.452 124.756 121.300 0.006 0.000 2.365 147 W HA 0.369 5.029 4.660 0.000 0.000 0.316 147 W C -0.026 176.491 176.519 -0.003 0.000 1.164 147 W CA -0.388 56.966 57.345 0.016 0.000 1.204 147 W CB 1.280 30.758 29.460 0.029 0.000 1.213 147 W HN 0.289 nan 8.180 nan 0.000 0.539 148 K N 3.898 124.416 120.400 0.196 0.000 2.324 148 K HA 0.579 4.899 4.320 0.000 0.000 0.253 148 K C -0.905 175.715 176.600 0.032 0.000 0.932 148 K CA -0.730 55.601 56.287 0.073 0.000 0.799 148 K CB 1.755 34.254 32.500 -0.002 0.000 1.154 148 K HN 0.333 nan 8.250 nan 0.000 0.425 149 I N 2.604 123.124 120.570 -0.083 0.000 2.389 149 I HA 0.139 4.309 4.170 0.000 0.000 0.288 149 I C -0.520 175.457 176.117 -0.233 0.000 0.999 149 I CA -0.619 60.498 61.300 -0.305 0.000 1.129 149 I CB 1.709 39.452 38.000 -0.428 0.000 1.288 149 I HN 0.670 nan 8.210 nan 0.000 0.444 150 D N 5.475 125.724 120.400 -0.252 0.000 2.701 150 D HA -0.197 4.443 4.640 0.000 0.000 0.235 150 D C 1.124 177.375 176.300 -0.081 0.000 1.155 150 D CA 1.734 55.655 54.000 -0.133 0.000 0.649 150 D CB -0.765 40.010 40.800 -0.042 0.000 1.050 150 D HN 1.175 nan 8.370 nan 0.000 0.425 151 G N -1.311 107.440 108.800 -0.081 0.000 2.195 151 G HA2 -0.246 3.714 3.960 0.000 0.000 0.246 151 G HA3 -0.246 3.714 3.960 0.000 0.000 0.246 151 G C 0.250 175.127 174.900 -0.038 0.000 0.984 151 G CA 0.664 45.733 45.100 -0.051 0.000 0.633 151 G HN 1.262 nan 8.290 nan 0.000 0.525 152 S N -0.476 115.198 115.700 -0.043 0.000 2.526 152 S HA 0.684 5.154 4.470 0.000 0.000 0.293 152 S C -0.392 174.201 174.600 -0.011 0.000 1.092 152 S CA -0.231 57.954 58.200 -0.025 0.000 0.980 152 S CB 2.713 65.898 63.200 -0.024 0.000 1.048 152 S HN 0.536 nan 8.310 nan 0.000 0.483 153 E N 1.371 121.575 120.200 0.008 0.000 2.502 153 E HA -0.002 4.348 4.350 0.000 0.000 0.261 153 E C -0.475 176.152 176.600 0.044 0.000 0.974 153 E CA 0.074 56.496 56.400 0.037 0.000 0.936 153 E CB 0.467 30.188 29.700 0.034 0.000 0.926 153 E HN 0.356 nan 8.360 nan 0.000 0.459 154 R N 3.665 124.223 120.500 0.096 0.000 2.288 154 R HA 0.106 4.447 4.340 0.000 0.000 0.326 154 R C 0.226 176.584 176.300 0.096 0.000 0.959 154 R CA -0.268 55.879 56.100 0.078 0.000 0.834 154 R CB 1.263 31.613 30.300 0.084 0.000 1.157 154 R HN 0.709 nan 8.270 nan 0.000 0.470 155 Q N 0.892 120.723 119.800 0.052 0.000 2.259 155 Q HA 0.066 4.406 4.340 0.000 0.000 0.201 155 Q C 0.044 176.062 176.000 0.029 0.000 0.938 155 Q CA 0.759 56.593 55.803 0.053 0.000 0.872 155 Q CB 0.493 29.254 28.738 0.038 0.000 0.971 155 Q HN 0.536 nan 8.270 nan 0.000 0.494 156 N N -0.195 118.507 118.700 0.002 0.000 2.430 156 N HA 0.327 5.067 4.740 0.000 0.000 0.292 156 N C 0.607 176.088 175.510 -0.049 0.000 1.051 156 N CA 0.444 53.485 53.050 -0.014 0.000 0.917 156 N CB 1.870 40.352 38.487 -0.010 0.000 1.164 156 N HN 0.200 nan 8.380 nan 0.000 0.484 157 G N 0.079 108.848 108.800 -0.052 0.000 2.141 157 G HA2 -0.250 3.710 3.960 0.000 0.000 0.242 157 G HA3 -0.250 3.710 3.960 0.000 0.000 0.242 157 G C -0.313 174.508 174.900 -0.132 0.000 0.982 157 G CA 0.007 45.054 45.100 -0.088 0.000 0.662 157 G HN 0.519 nan 8.290 nan 0.000 0.527 158 V N 1.456 121.311 119.914 -0.099 0.000 2.530 158 V HA 0.611 4.731 4.120 0.000 0.000 0.282 158 V C 0.696 176.773 176.094 -0.028 0.000 1.048 158 V CA -0.092 62.153 62.300 -0.091 0.000 0.997 158 V CB 1.508 33.349 31.823 0.028 0.000 0.987 158 V HN 0.313 nan 8.190 nan 0.000 0.477 159 L N 5.518 126.721 121.223 -0.035 0.000 2.376 159 L HA 0.567 4.907 4.340 0.000 0.000 0.275 159 L C -0.492 176.382 176.870 0.006 0.000 0.987 159 L CA -0.525 54.315 54.840 0.001 0.000 0.828 159 L CB 1.804 43.851 42.059 -0.019 0.000 1.249 159 L HN 0.572 nan 8.230 nan 0.000 0.409 160 N N 1.495 120.209 118.700 0.023 0.000 2.405 160 N HA 0.455 5.195 4.740 0.000 0.000 0.299 160 N C -0.930 174.525 175.510 -0.091 0.000 1.075 160 N CA -0.375 52.617 53.050 -0.098 0.000 0.884 160 N CB 2.343 40.711 38.487 -0.199 0.000 1.194 160 N HN 0.391 nan 8.380 nan 0.000 0.491 161 S N 1.184 116.753 115.700 -0.218 0.000 2.672 161 S HA 0.468 4.938 4.470 0.000 0.000 0.291 161 S C -1.387 173.163 174.600 -0.084 0.000 1.145 161 S CA -0.763 57.422 58.200 -0.026 0.000 1.013 161 S CB 0.557 63.783 63.200 0.044 0.000 1.017 161 S HN 0.383 nan 8.310 nan 0.000 0.487 162 W N 3.343 124.711 121.300 0.113 0.000 2.438 162 W HA 0.333 4.993 4.660 0.000 0.000 0.324 162 W C 0.970 177.555 176.519 0.110 0.000 1.119 162 W CA -0.711 56.711 57.345 0.128 0.000 1.221 162 W CB 1.696 31.216 29.460 0.100 0.000 1.253 162 W HN 0.725 nan 8.180 nan 0.000 0.555 163 T N -0.587 114.158 114.554 0.318 0.000 2.847 163 T HA 0.179 4.529 4.350 0.000 0.000 0.279 163 T C 0.202 175.064 174.700 0.271 0.000 0.984 163 T CA -0.602 61.628 62.100 0.217 0.000 0.988 163 T CB 1.389 70.327 68.868 0.118 0.000 1.040 163 T HN 0.286 nan 8.240 nan 0.000 0.528 164 D N 0.646 121.150 120.400 0.172 0.000 2.377 164 D HA 0.129 4.769 4.640 0.000 0.000 0.245 164 D C 0.325 176.652 176.300 0.046 0.000 1.196 164 D CA -0.294 53.806 54.000 0.167 0.000 0.962 164 D CB 0.528 41.377 40.800 0.082 0.000 1.127 164 D HN 0.669 nan 8.370 nan 0.000 0.471 165 Q N 0.579 120.329 119.800 -0.084 0.000 2.333 165 Q HA -0.054 4.286 4.340 0.000 0.000 0.299 165 Q C -0.244 175.620 176.000 -0.227 0.000 1.067 165 Q CA 0.386 55.931 55.803 -0.429 0.000 0.943 165 Q CB 0.642 29.177 28.738 -0.339 0.000 1.233 165 Q HN 0.330 nan 8.270 nan 0.000 0.401 166 D N 0.397 120.646 120.400 -0.251 0.000 2.312 166 D HA 0.055 4.695 4.640 0.000 0.000 0.248 166 D C 0.232 176.468 176.300 -0.106 0.000 1.086 166 D CA 0.171 54.084 54.000 -0.144 0.000 0.948 166 D CB 1.324 42.039 40.800 -0.143 0.000 1.162 166 D HN 0.641 nan 8.370 nan 0.000 0.446 167 S N 2.180 117.839 115.700 -0.069 0.000 2.478 167 S HA 0.014 4.484 4.470 0.000 0.000 0.222 167 S C 1.378 175.954 174.600 -0.039 0.000 1.008 167 S CA 0.156 58.328 58.200 -0.046 0.000 0.928 167 S CB 0.341 63.524 63.200 -0.028 0.000 0.781 167 S HN 0.421 nan 8.310 nan 0.000 0.518 168 K N 1.905 122.278 120.400 -0.044 0.000 2.035 168 K HA 0.080 4.401 4.320 0.000 0.000 0.213 168 K C 0.558 177.131 176.600 -0.045 0.000 1.027 168 K CA 1.129 57.394 56.287 -0.036 0.000 0.950 168 K CB -0.662 31.818 32.500 -0.033 0.000 0.790 168 K HN 0.576 nan 8.250 nan 0.000 0.448 169 D N -0.222 120.144 120.400 -0.055 0.000 2.478 169 D HA 0.057 4.697 4.640 0.000 0.000 0.269 169 D C -0.323 175.919 176.300 -0.096 0.000 1.232 169 D CA -0.459 53.502 54.000 -0.065 0.000 1.059 169 D CB 0.839 41.608 40.800 -0.052 0.000 1.104 169 D HN -0.142 nan 8.370 nan 0.000 0.566 170 S N -1.046 114.583 115.700 -0.117 0.000 2.499 170 S HA 0.291 4.761 4.470 0.000 0.000 0.238 170 S C -0.121 174.358 174.600 -0.202 0.000 1.205 170 S CA -0.606 57.499 58.200 -0.160 0.000 1.203 170 S CB -0.535 62.578 63.200 -0.146 0.000 0.954 170 S HN 0.651 nan 8.310 nan 0.000 0.484 171 T N -0.955 113.474 114.554 -0.209 0.000 2.880 171 T HA 0.720 5.070 4.350 0.000 0.000 0.279 171 T C -0.615 173.812 174.700 -0.455 0.000 0.990 171 T CA -0.473 61.515 62.100 -0.186 0.000 0.938 171 T CB 0.645 69.455 68.868 -0.097 0.000 1.206 171 T HN 0.188 nan 8.240 nan 0.000 0.573 172 Y N -1.198 118.880 120.300 -0.369 0.000 2.570 172 Y HA 0.667 5.217 4.550 0.000 0.000 0.345 172 Y C 0.268 175.657 175.900 -0.851 0.000 1.014 172 Y CA -0.925 56.874 58.100 -0.501 0.000 1.063 172 Y CB 2.703 40.899 38.460 -0.440 0.000 1.272 172 Y HN 0.738 nan 8.280 nan 0.000 0.477 173 S N 2.462 118.048 115.700 -0.191 0.000 2.599 173 S HA 0.687 5.157 4.470 0.000 0.000 0.287 173 S C -1.407 173.303 174.600 0.184 0.000 1.105 173 S CA -0.840 57.356 58.200 -0.007 0.000 0.899 173 S CB 1.889 65.104 63.200 0.025 0.000 1.100 173 S HN 0.603 nan 8.310 nan 0.000 0.482 174 M N 1.851 121.602 119.600 0.251 0.000 2.446 174 M HA 0.512 4.992 4.480 0.000 0.000 0.294 174 M C -1.411 174.899 176.300 0.016 0.000 1.158 174 M CA -0.371 54.873 55.300 -0.094 0.000 0.899 174 M CB 2.150 34.450 32.600 -0.501 0.000 1.687 174 M HN 0.628 nan 8.290 nan 0.000 0.455 175 S N 1.462 117.132 115.700 -0.050 0.000 2.525 175 S HA 0.661 5.131 4.470 0.000 0.000 0.290 175 S C -0.987 173.557 174.600 -0.093 0.000 1.152 175 S CA -0.335 57.879 58.200 0.023 0.000 1.072 175 S CB 1.473 64.729 63.200 0.093 0.000 1.027 175 S HN 0.659 nan 8.310 nan 0.000 0.500 176 S N 1.975 117.656 115.700 -0.031 0.000 2.557 176 S HA 0.687 5.157 4.470 0.000 0.000 0.291 176 S C -1.248 173.451 174.600 0.165 0.000 1.116 176 S CA -0.452 57.811 58.200 0.106 0.000 0.992 176 S CB 1.305 64.656 63.200 0.252 0.000 1.028 176 S HN 0.677 nan 8.310 nan 0.000 0.484 177 T N 4.541 119.118 114.554 0.038 0.000 2.879 177 T HA 0.462 4.812 4.350 0.000 0.000 0.290 177 T C -1.466 173.016 174.700 -0.363 0.000 0.993 177 T CA -0.440 61.578 62.100 -0.137 0.000 0.975 177 T CB 1.237 70.024 68.868 -0.135 0.000 0.981 177 T HN 0.431 nan 8.240 nan 0.000 0.439 178 L N 4.107 124.904 121.223 -0.710 0.000 2.280 178 L HA 0.692 5.032 4.340 0.000 0.000 0.287 178 L C 0.038 176.618 176.870 -0.483 0.000 1.023 178 L CA -0.120 54.216 54.840 -0.840 0.000 0.819 178 L CB 0.932 42.124 42.059 -1.445 0.000 1.212 178 L HN 0.730 nan 8.230 nan 0.000 0.420 179 T N 5.901 120.266 114.554 -0.315 0.000 2.829 179 T HA 0.812 5.162 4.350 0.000 0.000 0.280 179 T C -0.581 174.027 174.700 -0.153 0.000 0.999 179 T CA -0.366 61.601 62.100 -0.222 0.000 0.983 179 T CB 0.641 69.405 68.868 -0.173 0.000 0.968 179 T HN 0.514 nan 8.240 nan 0.000 0.446 180 L N 2.399 123.549 121.223 -0.123 0.000 2.389 180 L HA 0.640 4.980 4.340 0.000 0.000 0.249 180 L C 0.432 177.290 176.870 -0.020 0.000 1.083 180 L CA -1.439 53.372 54.840 -0.047 0.000 0.876 180 L CB 2.049 44.117 42.059 0.014 0.000 1.489 180 L HN 0.746 nan 8.230 nan 0.000 0.412 181 T N -2.968 111.601 114.554 0.024 0.000 2.913 181 T HA 0.131 4.481 4.350 0.000 0.000 0.297 181 T C 0.835 175.583 174.700 0.079 0.000 1.029 181 T CA -0.576 61.546 62.100 0.036 0.000 1.104 181 T CB 1.315 70.207 68.868 0.040 0.000 0.964 181 T HN 0.730 nan 8.240 nan 0.000 0.532 182 K N 1.154 121.593 120.400 0.065 0.000 2.107 182 K HA -0.289 4.031 4.320 0.000 0.000 0.211 182 K C 1.287 177.978 176.600 0.153 0.000 1.049 182 K CA 2.195 58.550 56.287 0.114 0.000 0.927 182 K CB -0.291 32.254 32.500 0.075 0.000 0.714 182 K HN 0.666 nan 8.250 nan 0.000 0.452 183 D N 0.611 121.074 120.400 0.105 0.000 2.088 183 D HA -0.158 4.482 4.640 0.000 0.000 0.191 183 D C 1.816 178.195 176.300 0.132 0.000 0.992 183 D CA 1.200 55.257 54.000 0.096 0.000 0.831 183 D CB -0.151 40.687 40.800 0.064 0.000 0.973 183 D HN 0.319 nan 8.370 nan 0.000 0.447 184 E N -1.110 119.180 120.200 0.150 0.000 2.204 184 E HA -0.203 4.147 4.350 0.000 0.000 0.195 184 E C 1.903 178.697 176.600 0.324 0.000 0.990 184 E CA 0.476 57.001 56.400 0.208 0.000 0.821 184 E CB -0.046 29.748 29.700 0.157 0.000 0.750 184 E HN 0.345 nan 8.360 nan 0.000 0.477 185 Y N 1.441 121.839 120.300 0.163 0.000 2.133 185 Y HA -0.154 4.397 4.550 0.000 0.000 0.287 185 Y C 1.965 178.006 175.900 0.235 0.000 1.134 185 Y CA 1.883 60.106 58.100 0.204 0.000 1.133 185 Y CB -0.234 38.258 38.460 0.054 0.000 0.987 185 Y HN -0.049 nan 8.280 nan 0.000 0.502 186 E N 0.179 120.411 120.200 0.055 0.000 2.265 186 E HA -0.192 4.158 4.350 0.000 0.000 0.196 186 E C 1.556 178.122 176.600 -0.057 0.000 0.996 186 E CA 1.009 57.366 56.400 -0.071 0.000 0.832 186 E CB -0.126 29.591 29.700 0.028 0.000 0.756 186 E HN 0.565 nan 8.360 nan 0.000 0.491 187 R N -0.255 120.252 120.500 0.011 0.000 2.480 187 R HA 0.117 4.457 4.340 0.000 0.000 0.277 187 R C -0.190 175.919 176.300 -0.319 0.000 1.008 187 R CA 0.008 56.050 56.100 -0.098 0.000 1.090 187 R CB 0.086 30.333 30.300 -0.089 0.000 1.234 187 R HN 0.099 nan 8.270 nan 0.000 0.549 188 H N -0.851 118.180 119.070 -0.064 0.000 2.941 188 H HA 0.200 4.756 4.556 0.000 0.000 0.344 188 H C -0.407 174.836 175.328 -0.143 0.000 1.235 188 H CA -0.871 55.106 56.048 -0.119 0.000 1.149 188 H CB 2.051 31.707 29.762 -0.177 0.000 1.885 188 H HN 0.044 nan 8.280 nan 0.000 0.558 189 N N 0.055 118.705 118.700 -0.083 0.000 2.684 189 N HA -0.073 4.667 4.740 0.000 0.000 0.220 189 N C -0.008 175.394 175.510 -0.180 0.000 1.037 189 N CA 0.320 53.310 53.050 -0.100 0.000 0.975 189 N CB 0.698 39.134 38.487 -0.085 0.000 1.426 189 N HN 0.414 nan 8.380 nan 0.000 0.450 190 S N 0.119 115.632 115.700 -0.311 0.000 2.438 190 S HA 0.389 4.860 4.470 0.000 0.000 0.316 190 S C -1.437 172.860 174.600 -0.505 0.000 1.084 190 S CA -0.648 57.360 58.200 -0.319 0.000 1.107 190 S CB 0.443 63.536 63.200 -0.178 0.000 0.981 190 S HN 0.229 nan 8.310 nan 0.000 0.466 191 Y N 2.355 122.420 120.300 -0.391 0.000 2.328 191 Y HA 0.481 5.031 4.550 0.000 0.000 0.333 191 Y C 0.590 176.454 175.900 -0.060 0.000 0.958 191 Y CA -0.460 57.500 58.100 -0.234 0.000 1.167 191 Y CB 2.282 40.456 38.460 -0.477 0.000 1.151 191 Y HN 0.656 nan 8.280 nan 0.000 0.470 192 T N 2.942 117.592 114.554 0.159 0.000 2.876 192 T HA 0.342 4.692 4.350 0.000 0.000 0.289 192 T C -1.419 173.191 174.700 -0.151 0.000 1.014 192 T CA -0.553 61.562 62.100 0.024 0.000 0.986 192 T CB 1.204 70.051 68.868 -0.034 0.000 1.021 192 T HN 0.689 nan 8.240 nan 0.000 0.458 193 c N 4.152 122.556 118.600 -0.326 0.000 2.316 193 c HA 0.560 5.130 4.570 0.000 0.000 0.324 193 c C -0.386 173.475 174.090 -0.382 0.000 1.226 193 c CA -0.487 55.437 56.329 -0.674 0.000 1.450 193 c CB -0.734 41.366 42.510 -0.684 0.000 2.123 193 c HN 0.913 nan 8.230 nan 0.000 0.454 194 E N 3.634 123.624 120.200 -0.350 0.000 2.158 194 E HA 0.604 4.954 4.350 0.000 0.000 0.271 194 E C -0.565 175.920 176.600 -0.191 0.000 0.911 194 E CA -0.238 56.039 56.400 -0.206 0.000 0.767 194 E CB 1.940 31.554 29.700 -0.144 0.000 1.120 194 E HN 0.818 nan 8.360 nan 0.000 0.405 195 A N 2.879 125.611 122.820 -0.147 0.000 2.287 195 A HA 0.468 4.788 4.320 0.000 0.000 0.317 195 A C -0.329 177.212 177.584 -0.073 0.000 1.220 195 A CA -0.551 51.408 52.037 -0.130 0.000 0.835 195 A CB 1.023 19.926 19.000 -0.162 0.000 1.180 195 A HN 0.474 nan 8.150 nan 0.000 0.500 196 T N 3.394 117.922 114.554 -0.043 0.000 2.758 196 T HA 0.492 4.843 4.350 0.000 0.000 0.285 196 T C -0.596 174.133 174.700 0.047 0.000 0.981 196 T CA -0.028 62.070 62.100 -0.002 0.000 0.965 196 T CB 0.203 69.065 68.868 -0.010 0.000 0.927 196 T HN 0.703 nan 8.240 nan 0.000 0.448 197 H N 2.347 121.378 119.070 -0.065 0.000 2.930 197 H HA 0.306 4.863 4.556 0.000 0.000 0.371 197 H C 0.809 176.129 175.328 -0.013 0.000 1.169 197 H CA -0.707 55.305 56.048 -0.060 0.000 1.157 197 H CB 1.696 31.392 29.762 -0.110 0.000 1.789 197 H HN 0.494 nan 8.280 nan 0.000 0.547 198 K N 1.392 121.448 120.400 -0.573 0.000 2.227 198 K HA -0.207 4.113 4.320 0.000 0.000 0.208 198 K C 1.305 177.817 176.600 -0.146 0.000 1.045 198 K CA 2.514 58.588 56.287 -0.354 0.000 0.931 198 K CB -0.290 31.970 32.500 -0.400 0.000 0.721 198 K HN 0.755 nan 8.250 nan 0.000 0.469 199 T N -2.299 112.245 114.554 -0.017 0.000 3.051 199 T HA -0.025 4.325 4.350 0.000 0.000 0.269 199 T C 1.007 175.762 174.700 0.090 0.000 1.127 199 T CA 0.692 62.877 62.100 0.142 0.000 1.107 199 T CB 0.020 69.068 68.868 0.301 0.000 0.898 199 T HN 0.134 nan 8.240 nan 0.000 0.517 200 S N -0.278 115.458 115.700 0.060 0.000 2.543 200 S HA 0.402 4.872 4.470 0.000 0.000 0.274 200 S C 0.727 175.337 174.600 0.017 0.000 1.149 200 S CA -0.136 58.087 58.200 0.037 0.000 0.866 200 S CB 1.273 64.499 63.200 0.044 0.000 1.111 200 S HN 0.309 nan 8.310 nan 0.000 0.457 201 T N 0.715 115.274 114.554 0.008 0.000 3.085 201 T HA 0.154 4.504 4.350 0.000 0.000 0.263 201 T C 0.643 175.343 174.700 0.000 0.000 1.127 201 T CA 0.456 62.556 62.100 0.000 0.000 1.103 201 T CB -0.450 68.417 68.868 -0.002 0.000 0.921 201 T HN 0.617 nan 8.240 nan 0.000 0.510 202 S N 2.774 118.476 115.700 0.004 0.000 2.438 202 S HA 0.549 5.019 4.470 0.000 0.000 0.293 202 S C -2.807 171.792 174.600 -0.003 0.000 1.141 202 S CA -1.568 56.631 58.200 -0.001 0.000 1.080 202 S CB 1.007 64.207 63.200 0.000 0.000 0.978 202 S HN 0.118 nan 8.310 nan 0.000 0.479 203 P HA 0.221 nan 4.420 nan 0.000 0.271 203 P C -0.551 176.731 177.300 -0.029 0.000 1.218 203 P CA -0.481 62.605 63.100 -0.024 0.000 0.780 203 P CB 0.350 32.028 31.700 -0.037 0.000 0.901 204 I N 2.521 123.068 120.570 -0.039 0.000 2.395 204 I HA 0.177 4.347 4.170 0.000 0.000 0.289 204 I C 0.079 176.158 176.117 -0.064 0.000 1.023 204 I CA -0.254 61.020 61.300 -0.043 0.000 1.350 204 I CB 0.675 38.648 38.000 -0.045 0.000 1.409 204 I HN 0.045 nan 8.210 nan 0.000 0.507 205 V N 7.281 127.162 119.914 -0.055 0.000 2.588 205 V HA 0.506 4.626 4.120 0.000 0.000 0.304 205 V C -0.027 176.034 176.094 -0.055 0.000 1.042 205 V CA -0.881 61.378 62.300 -0.068 0.000 0.877 205 V CB 2.392 34.183 31.823 -0.052 0.000 0.996 205 V HN 0.590 nan 8.190 nan 0.000 0.425 206 K N 2.738 123.098 120.400 -0.068 0.000 2.427 206 K HA 0.817 5.137 4.320 0.000 0.000 0.252 206 K C -0.647 175.960 176.600 0.012 0.000 0.931 206 K CA -0.355 55.914 56.287 -0.031 0.000 0.793 206 K CB 2.550 35.026 32.500 -0.039 0.000 1.211 206 K HN 0.933 nan 8.250 nan 0.000 0.426 207 S N 0.776 116.517 115.700 0.068 0.000 2.776 207 S HA 0.834 5.304 4.470 0.000 0.000 0.292 207 S C -1.070 173.705 174.600 0.292 0.000 1.187 207 S CA -0.923 57.372 58.200 0.158 0.000 0.834 207 S CB 1.311 64.538 63.200 0.045 0.000 1.199 207 S HN 0.515 nan 8.310 nan 0.000 0.514 208 F N -1.152 118.857 119.950 0.098 0.000 2.650 208 F HA 0.639 5.166 4.527 0.000 0.000 0.310 208 F C -0.853 175.037 175.800 0.150 0.000 1.112 208 F CA -1.005 57.055 58.000 0.101 0.000 0.986 208 F CB 0.871 39.928 39.000 0.094 0.000 1.285 208 F HN 0.578 nan 8.300 nan 0.000 0.440 209 N N 2.167 120.931 118.700 0.107 0.000 2.273 209 N HA 0.305 5.045 4.740 0.000 0.000 0.231 209 N C 0.670 176.239 175.510 0.099 0.000 1.134 209 N CA -0.217 52.845 53.050 0.020 0.000 0.856 209 N CB 0.287 38.786 38.487 0.021 0.000 1.068 209 N HN 0.758 nan 8.380 nan 0.000 0.510 210 R N 0.026 120.692 120.500 0.278 0.000 1.368 210 R HA -0.241 4.099 4.340 0.000 0.000 0.041 210 R C -0.523 175.888 176.300 0.184 0.000 0.958 210 R CA 2.002 58.282 56.100 0.301 0.000 1.925 210 R CB -0.930 29.464 30.300 0.157 0.000 0.221 210 R HN 0.263 nan 8.270 nan 0.000 0.717 211 N N 2.726 121.489 118.700 0.104 0.000 3.052 211 N HA 0.129 4.869 4.740 0.000 0.000 0.302 211 N C -0.797 174.751 175.510 0.063 0.000 1.332 211 N CA 0.669 53.762 53.050 0.073 0.000 1.129 211 N CB 0.612 39.124 38.487 0.043 0.000 1.436 211 N HN 0.338 nan 8.380 nan 0.000 0.536 212 E N 0.000 120.252 120.200 0.087 0.000 2.725 212 E HA 0.000 4.350 4.350 0.000 0.000 0.291 212 E CA 0.000 56.444 56.400 0.074 0.000 0.976 212 E CB 0.000 29.737 29.700 0.061 0.000 0.812 212 E HN 0.000 nan 8.360 nan 0.000 0.440