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 1qrw_1_A DATA FIRST_RESID 1 DATA SEQUENCE ANIVGGIEYS INNASLcSVG FSVTRGATKG FVTAGHcGTV NATARIGGAV DATA SEQUENCE VGTFAARVFP GNDRAWVSLT SAQTLLPRVA NGSSFVTVRG STEAAVGAAV DATA SEQUENCE cHSGRTTGYQ cGTITAKNVT ANYAEGAVRG LTQSNAcMGR GDSGGSWITS DATA SEQUENCE AGQAQGVMSG GNVQSNGNNc GIPASQRSSL FERLQPILSQ YGLSLVTG 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.587 177.584 0.005 0.000 1.274 1 A CA 0.000 52.044 52.037 0.012 0.000 0.836 1 A CB 0.000 19.011 19.000 0.019 0.000 0.831 2 N N 1.132 119.830 118.700 -0.004 0.000 2.419 2 N HA 0.497 5.237 4.740 0.001 0.000 0.264 2 N C -0.517 174.977 175.510 -0.026 0.000 1.031 2 N CA -0.324 52.716 53.050 -0.017 0.000 0.951 2 N CB 0.774 39.247 38.487 -0.024 0.000 1.101 2 N HN 0.494 nan 8.380 nan 0.000 0.488 3 I N 3.152 123.705 120.570 -0.028 0.000 2.308 3 I HA 0.229 4.399 4.170 0.001 0.000 0.293 3 I C -0.092 175.988 176.117 -0.063 0.000 1.078 3 I CA -0.405 60.861 61.300 -0.057 0.000 1.292 3 I CB -0.221 37.777 38.000 -0.003 0.000 1.423 3 I HN 0.061 nan 8.210 nan 0.000 0.493 4 V N 5.019 124.883 119.914 -0.084 0.000 2.656 4 V HA 0.582 4.703 4.120 0.001 0.000 0.307 4 V C 0.736 176.770 176.094 -0.100 0.000 1.051 4 V CA -0.905 61.370 62.300 -0.042 0.000 0.893 4 V CB 2.058 33.910 31.823 0.048 0.000 0.999 4 V HN 0.872 nan 8.190 nan 0.000 0.426 5 G N 1.781 110.524 108.800 -0.095 0.000 2.380 5 G HA2 0.448 4.409 3.960 0.001 0.000 0.242 5 G HA3 0.448 4.409 3.960 0.001 0.000 0.242 5 G C 1.096 175.905 174.900 -0.151 0.000 1.298 5 G CA 0.803 45.778 45.100 -0.207 0.000 0.878 5 G HN 1.905 nan 8.290 nan 0.000 0.542 6 G N 1.314 110.009 108.800 -0.175 0.000 2.234 6 G HA2 -0.255 3.706 3.960 0.001 0.000 0.235 6 G HA3 -0.255 3.706 3.960 0.001 0.000 0.235 6 G C 0.728 175.581 174.900 -0.078 0.000 0.997 6 G CA 0.364 45.398 45.100 -0.111 0.000 0.623 6 G HN 1.623 nan 8.290 nan 0.000 0.514 7 I N -0.235 120.284 120.570 -0.084 0.000 2.823 7 I HA 0.689 4.860 4.170 0.001 0.000 0.290 7 I C 0.473 176.582 176.117 -0.013 0.000 1.091 7 I CA -0.634 60.635 61.300 -0.052 0.000 1.365 7 I CB 0.934 38.904 38.000 -0.050 0.000 1.427 7 I HN 0.232 nan 8.210 nan 0.000 0.583 8 E N 3.845 124.046 120.200 0.001 0.000 2.366 8 E HA 0.275 4.625 4.350 0.001 0.000 0.266 8 E C -1.622 175.042 176.600 0.106 0.000 1.051 8 E CA -0.474 55.936 56.400 0.016 0.000 0.884 8 E CB 0.845 30.535 29.700 -0.017 0.000 1.006 8 E HN 0.649 nan 8.360 nan 0.000 0.417 9 Y N 0.209 120.498 120.300 -0.019 0.000 2.571 9 Y HA 0.492 5.041 4.550 -0.000 0.000 0.341 9 Y C -1.116 174.821 175.900 0.063 0.000 1.076 9 Y CA -1.089 57.027 58.100 0.028 0.000 1.029 9 Y CB 0.937 39.432 38.460 0.060 0.000 1.308 9 Y HN 0.415 nan 8.280 nan 0.000 0.461 10 S N 2.163 117.925 115.700 0.102 0.000 2.638 10 S HA 0.828 5.299 4.470 0.001 0.000 0.298 10 S C -1.142 173.544 174.600 0.144 0.000 1.111 10 S CA -0.648 57.557 58.200 0.008 0.000 1.027 10 S CB 1.544 64.761 63.200 0.027 0.000 1.064 10 S HN 0.597 nan 8.310 nan 0.000 0.525 11 I N 2.314 122.923 120.570 0.065 0.000 2.410 11 I HA 0.419 4.590 4.170 0.001 0.000 0.286 11 I C -0.200 175.940 176.117 0.038 0.000 1.009 11 I CA -0.286 61.086 61.300 0.121 0.000 1.111 11 I CB 1.042 39.072 38.000 0.051 0.000 1.262 11 I HN 0.704 nan 8.210 nan 0.000 0.443 12 N N 5.158 123.890 118.700 0.054 0.000 2.721 12 N HA -0.256 4.485 4.740 0.001 0.000 0.249 12 N C 0.131 175.649 175.510 0.013 0.000 1.072 12 N CA 0.752 53.814 53.050 0.020 0.000 0.710 12 N CB -1.007 37.473 38.487 -0.012 0.000 0.993 12 N HN 0.759 nan 8.380 nan 0.000 0.547 13 N N -3.362 115.353 118.700 0.025 0.000 2.708 13 N HA -0.277 4.463 4.740 0.001 0.000 0.251 13 N C 0.638 176.148 175.510 -0.000 0.000 1.123 13 N CA 1.339 54.398 53.050 0.015 0.000 0.739 13 N CB -0.973 37.522 38.487 0.012 0.000 1.113 13 N HN 0.729 nan 8.380 nan 0.000 0.561 14 A N -1.133 121.682 122.820 -0.009 0.000 1.936 14 A HA 0.470 4.791 4.320 0.001 0.000 0.197 14 A C 0.750 178.312 177.584 -0.037 0.000 2.189 14 A CA 0.466 52.490 52.037 -0.022 0.000 1.491 14 A CB -0.135 18.850 19.000 -0.025 0.000 1.021 14 A HN 0.144 nan 8.150 nan 0.000 0.537 15 S N -0.016 115.652 115.700 -0.052 0.000 2.584 15 S HA 0.535 5.005 4.470 0.001 0.000 0.270 15 S C -0.510 174.020 174.600 -0.116 0.000 1.346 15 S CA 0.119 58.274 58.200 -0.076 0.000 1.018 15 S CB 0.268 63.417 63.200 -0.085 0.000 0.899 15 S HN 0.349 nan 8.310 nan 0.000 0.542 16 L N 1.472 122.611 121.223 -0.140 0.000 2.362 16 L HA 0.573 4.914 4.340 0.001 0.000 0.275 16 L C -0.532 176.176 176.870 -0.270 0.000 0.998 16 L CA -0.569 54.145 54.840 -0.210 0.000 0.820 16 L CB 1.609 43.593 42.059 -0.126 0.000 1.270 16 L HN 0.661 nan 8.230 nan 0.000 0.415 17 c N 0.229 118.522 118.600 -0.511 0.000 3.235 17 c HA 0.728 5.298 4.570 0.001 0.000 0.351 17 c C -0.032 173.879 174.090 -0.298 0.000 1.520 17 c CA -0.414 55.673 56.329 -0.402 0.000 1.474 17 c CB 2.626 44.890 42.510 -0.410 0.000 2.019 17 c HN 0.807 nan 8.230 nan 0.000 0.446 18 S N 0.151 115.852 115.700 0.003 0.000 2.503 18 S HA 0.574 5.045 4.470 0.001 0.000 0.301 18 S C -0.738 173.987 174.600 0.209 0.000 1.087 18 S CA -0.435 57.826 58.200 0.102 0.000 1.042 18 S CB 1.513 64.731 63.200 0.030 0.000 1.043 18 S HN 0.491 nan 8.310 nan 0.000 0.489 19 V N 2.975 122.877 119.914 -0.020 0.000 2.655 19 V HA 0.259 4.379 4.120 0.001 0.000 0.300 19 V C 1.440 177.368 176.094 -0.276 0.000 1.044 19 V CA 0.657 62.708 62.300 -0.414 0.000 1.095 19 V CB 0.872 32.253 31.823 -0.737 0.000 0.952 19 V HN 1.117 nan 8.190 nan 0.000 0.485 20 G N 3.638 112.319 108.800 -0.198 0.000 2.670 20 G HA2 0.198 4.158 3.960 0.001 0.000 0.219 20 G HA3 0.198 4.158 3.960 0.001 0.000 0.219 20 G C -0.272 174.194 174.900 -0.724 0.000 1.342 20 G CA 0.290 45.195 45.100 -0.325 0.000 0.902 20 G HN 0.473 nan 8.290 nan 0.000 0.553 21 F N -0.436 119.577 119.950 0.105 0.000 2.619 21 F HA 0.513 5.041 4.527 0.001 0.000 0.308 21 F C -0.031 175.837 175.800 0.113 0.000 1.097 21 F CA -0.929 57.120 58.000 0.081 0.000 0.953 21 F CB 2.081 41.130 39.000 0.082 0.000 1.287 21 F HN -0.050 nan 8.300 nan 0.000 0.446 22 S N 1.800 117.662 115.700 0.269 0.000 2.549 22 S HA 0.606 5.076 4.470 0.001 0.000 0.283 22 S C -0.328 174.373 174.600 0.170 0.000 1.320 22 S CA -0.535 57.782 58.200 0.194 0.000 1.058 22 S CB 0.736 64.007 63.200 0.117 0.000 0.882 22 S HN 0.577 nan 8.310 nan 0.000 0.498 23 V N 0.462 120.458 119.914 0.137 0.000 3.181 23 V HA 0.961 5.081 4.120 0.001 0.000 0.308 23 V C -0.391 175.716 176.094 0.022 0.000 1.214 23 V CA -1.053 61.282 62.300 0.059 0.000 1.053 23 V CB 1.803 33.641 31.823 0.025 0.000 1.069 23 V HN 0.836 nan 8.190 nan 0.000 0.441 24 T N -0.639 113.894 114.554 -0.035 0.000 2.907 24 T HA 0.758 5.109 4.350 0.001 0.000 0.292 24 T C -0.618 174.007 174.700 -0.125 0.000 1.043 24 T CA -0.708 61.365 62.100 -0.045 0.000 1.003 24 T CB 2.245 71.100 68.868 -0.021 0.000 1.084 24 T HN 1.092 nan 8.240 nan 0.000 0.483 25 R N 1.099 121.525 120.500 -0.122 0.000 2.607 25 R HA 0.510 4.851 4.340 0.001 0.000 0.278 25 R C 0.920 177.188 176.300 -0.054 0.000 1.637 25 R CA 0.551 56.553 56.100 -0.163 0.000 1.325 25 R CB 0.025 30.131 30.300 -0.324 0.000 1.211 25 R HN 1.341 nan 8.270 nan 0.000 0.565 26 G N 1.851 110.626 108.800 -0.041 0.000 2.561 26 G HA2 -0.441 3.520 3.960 0.001 0.000 0.289 26 G HA3 -0.441 3.520 3.960 0.001 0.000 0.289 26 G C 0.621 175.521 174.900 -0.001 0.000 1.169 26 G CA 0.235 45.327 45.100 -0.014 0.000 0.980 26 G HN 0.650 nan 8.290 nan 0.000 0.550 27 A N -0.464 122.363 122.820 0.013 0.000 2.208 27 A HA 0.506 4.827 4.320 0.001 0.000 0.209 27 A C 1.361 178.965 177.584 0.032 0.000 1.161 27 A CA 1.990 54.037 52.037 0.018 0.000 0.782 27 A CB -0.311 18.699 19.000 0.018 0.000 0.816 27 A HN 1.273 nan 8.150 nan 0.000 0.477 28 T N 1.835 116.419 114.554 0.050 0.000 2.832 28 T HA 0.322 4.672 4.350 0.001 0.000 0.296 28 T C -0.017 174.741 174.700 0.098 0.000 0.968 28 T CA -0.091 62.064 62.100 0.092 0.000 1.107 28 T CB 0.922 69.895 68.868 0.174 0.000 0.916 28 T HN 0.324 nan 8.240 nan 0.000 0.517 29 K N 1.527 121.986 120.400 0.098 0.000 2.098 29 K HA 0.702 5.022 4.320 0.001 0.000 0.261 29 K C 0.433 177.128 176.600 0.158 0.000 0.987 29 K CA -0.738 55.607 56.287 0.096 0.000 0.916 29 K CB 1.499 34.037 32.500 0.063 0.000 1.039 29 K HN 0.800 nan 8.250 nan 0.000 0.455 30 G N 1.081 109.981 108.800 0.167 0.000 2.488 30 G HA2 0.555 4.515 3.960 0.001 0.000 0.301 30 G HA3 0.555 4.515 3.960 0.001 0.000 0.301 30 G C -1.957 173.073 174.900 0.217 0.000 1.339 30 G CA -0.883 44.332 45.100 0.191 0.000 0.803 30 G HN 0.487 nan 8.290 nan 0.000 0.482 31 F N -0.507 119.493 119.950 0.084 0.000 2.591 31 F HA 0.769 5.296 4.527 -0.000 0.000 0.309 31 F C -0.249 175.586 175.800 0.058 0.000 1.098 31 F CA -1.601 56.419 58.000 0.032 0.000 0.937 31 F CB 1.263 40.215 39.000 -0.080 0.000 1.250 31 F HN 0.679 nan 8.300 nan 0.000 0.447 32 V N 0.161 120.316 119.914 0.402 0.000 2.785 32 V HA 0.910 5.031 4.120 0.001 0.000 0.300 32 V C -0.173 176.149 176.094 0.380 0.000 1.062 32 V CA 0.281 62.786 62.300 0.341 0.000 1.029 32 V CB 0.970 33.001 31.823 0.347 0.000 1.024 32 V HN 1.269 nan 8.190 nan 0.000 0.477 33 T N 1.216 115.951 114.554 0.302 0.000 2.653 33 T HA 0.683 5.033 4.350 0.001 0.000 0.306 33 T C -0.669 174.188 174.700 0.261 0.000 1.426 33 T CA 0.015 62.296 62.100 0.300 0.000 1.008 33 T CB 1.263 70.370 68.868 0.397 0.000 1.692 33 T HN 1.649 nan 8.240 nan 0.000 0.483 34 A N 0.128 123.067 122.820 0.198 0.000 2.354 34 A HA 0.609 4.930 4.320 0.001 0.000 0.269 34 A C 1.502 179.132 177.584 0.076 0.000 1.109 34 A CA 0.339 52.429 52.037 0.088 0.000 0.800 34 A CB 0.188 19.099 19.000 -0.148 0.000 1.045 34 A HN 1.096 nan 8.150 nan 0.000 0.489 35 G N 0.524 109.403 108.800 0.133 0.000 2.422 35 G HA2 -0.220 3.741 3.960 0.001 0.000 0.218 35 G HA3 -0.220 3.741 3.960 0.001 0.000 0.218 35 G C 1.199 176.054 174.900 -0.074 0.000 1.140 35 G CA 1.182 46.386 45.100 0.173 0.000 0.775 35 G HN 1.046 nan 8.290 nan 0.000 0.545 36 H N -0.924 117.842 119.070 -0.507 0.000 2.559 36 H HA 0.053 4.610 4.556 0.001 0.000 0.273 36 H C 1.738 176.825 175.328 -0.401 0.000 1.000 36 H CA 0.865 56.357 56.048 -0.926 0.000 1.195 36 H CB -0.661 28.060 29.762 -1.735 0.000 1.368 36 H HN 0.278 nan 8.280 nan 0.000 0.592 37 c N 1.054 119.382 118.600 -0.453 0.000 2.468 37 c HA 0.357 4.928 4.570 0.001 0.000 0.277 37 c C 1.576 175.479 174.090 -0.313 0.000 1.400 37 c CA 0.685 56.866 56.329 -0.247 0.000 1.770 37 c CB -0.604 41.922 42.510 0.027 0.000 1.905 37 c HN 0.844 nan 8.230 nan 0.000 0.519 38 G N -0.502 107.947 108.800 -0.584 0.000 2.579 38 G HA2 0.498 4.458 3.960 0.001 0.000 0.292 38 G HA3 0.498 4.458 3.960 0.001 0.000 0.292 38 G C -0.791 173.622 174.900 -0.811 0.000 1.484 38 G CA 0.017 44.464 45.100 -1.089 0.000 0.813 38 G HN 0.157 nan 8.290 nan 0.000 0.515 39 T N -1.641 112.589 114.554 -0.539 0.000 2.918 39 T HA 0.616 4.966 4.350 0.001 0.000 0.283 39 T C 0.513 175.099 174.700 -0.189 0.000 1.001 39 T CA -0.648 61.306 62.100 -0.242 0.000 1.041 39 T CB 1.641 70.431 68.868 -0.130 0.000 1.028 39 T HN 0.757 nan 8.240 nan 0.000 0.511 40 V N 3.140 123.022 119.914 -0.054 0.000 2.644 40 V HA 0.058 4.178 4.120 0.001 0.000 0.305 40 V C 1.087 177.166 176.094 -0.024 0.000 1.053 40 V CA 0.912 63.205 62.300 -0.011 0.000 1.186 40 V CB -0.924 30.897 31.823 -0.004 0.000 0.895 40 V HN 1.135 nan 8.190 nan 0.000 0.490 41 N N 0.521 119.216 118.700 -0.009 0.000 2.980 41 N HA -0.162 4.578 4.740 0.001 0.000 0.219 41 N C 0.445 175.959 175.510 0.007 0.000 0.883 41 N CA 0.537 53.577 53.050 -0.017 0.000 1.018 41 N CB -0.779 37.693 38.487 -0.026 0.000 1.041 41 N HN 0.970 nan 8.380 nan 0.000 0.592 42 A N 0.875 123.703 122.820 0.012 0.000 2.498 42 A HA 0.391 4.712 4.320 0.001 0.000 0.239 42 A C 0.564 178.234 177.584 0.143 0.000 1.068 42 A CA 0.746 52.788 52.037 0.010 0.000 0.766 42 A CB 0.292 19.181 19.000 -0.186 0.000 1.003 42 A HN 0.181 nan 8.150 nan 0.000 0.497 43 T N 2.077 116.691 114.554 0.100 0.000 2.780 43 T HA 0.520 4.870 4.350 0.001 0.000 0.294 43 T C 0.324 175.132 174.700 0.179 0.000 0.949 43 T CA 0.449 62.613 62.100 0.107 0.000 1.074 43 T CB 1.013 69.915 68.868 0.056 0.000 0.910 43 T HN 0.988 nan 8.240 nan 0.000 0.501 44 A N 4.611 127.536 122.820 0.175 0.000 2.301 44 A HA 0.747 5.067 4.320 0.001 0.000 0.312 44 A C 0.151 177.846 177.584 0.185 0.000 1.182 44 A CA -0.769 51.422 52.037 0.258 0.000 0.826 44 A CB 0.679 19.769 19.000 0.150 0.000 1.134 44 A HN 0.826 nan 8.150 nan 0.000 0.501 45 R N 1.082 121.719 120.500 0.228 0.000 2.686 45 R HA 0.717 5.058 4.340 0.001 0.000 0.283 45 R C -1.509 174.893 176.300 0.169 0.000 0.978 45 R CA -0.498 55.692 56.100 0.151 0.000 0.897 45 R CB 2.201 32.563 30.300 0.104 0.000 1.192 45 R HN 0.689 nan 8.270 nan 0.000 0.457 46 I N 0.600 121.239 120.570 0.114 0.000 2.534 46 I HA 0.276 4.446 4.170 0.001 0.000 0.288 46 I C 0.647 176.798 176.117 0.055 0.000 1.077 46 I CA -0.396 60.959 61.300 0.092 0.000 1.051 46 I CB 2.267 40.310 38.000 0.073 0.000 1.234 46 I HN 0.935 nan 8.210 nan 0.000 0.425 47 G N 3.948 112.773 108.800 0.043 0.000 2.225 47 G HA2 -0.140 3.820 3.960 0.001 0.000 0.267 47 G HA3 -0.140 3.820 3.960 0.001 0.000 0.267 47 G C 1.003 175.920 174.900 0.027 0.000 1.024 47 G CA 0.612 45.729 45.100 0.028 0.000 0.784 47 G HN 1.639 nan 8.290 nan 0.000 0.507 48 G N -2.156 106.664 108.800 0.033 0.000 2.205 48 G HA2 0.183 4.143 3.960 0.001 0.000 0.261 48 G HA3 0.183 4.143 3.960 0.001 0.000 0.261 48 G C 0.698 175.616 174.900 0.031 0.000 0.980 48 G CA 1.300 46.417 45.100 0.029 0.000 0.632 48 G HN 2.347 nan 8.290 nan 0.000 0.533 49 A N -0.100 122.741 122.820 0.035 0.000 2.325 49 A HA 0.808 5.128 4.320 0.001 0.000 0.333 49 A C 0.364 177.974 177.584 0.042 0.000 1.155 49 A CA -0.083 51.974 52.037 0.032 0.000 0.814 49 A CB 1.741 20.756 19.000 0.026 0.000 1.206 49 A HN 1.119 nan 8.150 nan 0.000 0.482 50 V N 2.566 122.501 119.914 0.035 0.000 2.585 50 V HA 0.160 4.281 4.120 0.001 0.000 0.296 50 V C 1.335 177.447 176.094 0.030 0.000 1.035 50 V CA 0.919 63.241 62.300 0.036 0.000 1.084 50 V CB 1.014 32.850 31.823 0.023 0.000 0.953 50 V HN 1.052 nan 8.190 nan 0.000 0.483 51 V N 1.678 121.614 119.914 0.036 0.000 3.612 51 V HA 0.814 4.934 4.120 0.001 0.000 0.268 51 V C 0.651 176.735 176.094 -0.017 0.000 1.365 51 V CA 0.874 63.189 62.300 0.026 0.000 1.044 51 V CB 0.073 31.934 31.823 0.063 0.000 0.820 51 V HN 1.125 nan 8.190 nan 0.000 0.444 52 G N 0.351 109.124 108.800 -0.044 0.000 2.323 52 G HA2 0.505 4.465 3.960 0.001 0.000 0.291 52 G HA3 0.505 4.465 3.960 0.001 0.000 0.291 52 G C -0.718 174.103 174.900 -0.131 0.000 1.278 52 G CA 0.302 45.331 45.100 -0.119 0.000 0.860 52 G HN 0.985 nan 8.290 nan 0.000 0.504 53 T N -2.315 112.109 114.554 -0.218 0.000 2.883 53 T HA 0.664 5.014 4.350 0.001 0.000 0.301 53 T C -1.019 173.499 174.700 -0.304 0.000 1.158 53 T CA -0.700 61.310 62.100 -0.150 0.000 1.007 53 T CB 1.803 70.612 68.868 -0.098 0.000 1.186 53 T HN 0.596 nan 8.240 nan 0.000 0.499 54 F N 1.696 121.461 119.950 -0.308 0.000 2.533 54 F HA 0.484 5.011 4.527 -0.000 0.000 0.378 54 F C 1.579 177.095 175.800 -0.473 0.000 1.070 54 F CA -0.187 57.580 58.000 -0.388 0.000 1.172 54 F CB 0.538 39.401 39.000 -0.227 0.000 1.085 54 F HN 0.929 nan 8.300 nan 0.000 0.552 55 A N 3.412 125.800 122.820 -0.720 0.000 1.975 55 A HA 0.598 4.918 4.320 0.001 0.000 0.215 55 A C 0.856 178.156 177.584 -0.472 0.000 1.170 55 A CA 1.035 52.608 52.037 -0.773 0.000 0.656 55 A CB -0.125 17.924 19.000 -1.585 0.000 0.821 55 A HN 0.813 nan 8.150 nan 0.000 0.449 56 A N -1.189 121.345 122.820 -0.476 0.000 2.597 56 A HA 0.698 5.018 4.320 0.001 0.000 0.292 56 A C -0.997 176.564 177.584 -0.038 0.000 1.057 56 A CA -0.374 51.553 52.037 -0.183 0.000 0.674 56 A CB 0.923 19.807 19.000 -0.193 0.000 1.278 56 A HN 1.029 nan 8.150 nan 0.000 0.416 57 R N -1.219 119.390 120.500 0.181 0.000 2.690 57 R HA 0.730 5.071 4.340 0.001 0.000 0.269 57 R C -2.166 174.331 176.300 0.329 0.000 1.037 57 R CA -0.689 55.589 56.100 0.296 0.000 0.877 57 R CB 1.105 31.555 30.300 0.251 0.000 1.255 57 R HN 0.892 nan 8.270 nan 0.000 0.467 58 V N 2.014 122.142 119.914 0.356 0.000 2.488 58 V HA 0.744 4.865 4.120 0.001 0.000 0.293 58 V C -1.499 174.813 176.094 0.365 0.000 1.027 58 V CA -0.428 62.048 62.300 0.294 0.000 0.862 58 V CB 1.186 33.153 31.823 0.240 0.000 1.008 58 V HN 0.755 nan 8.190 nan 0.000 0.428 59 F N 7.510 127.547 119.950 0.144 0.000 2.651 59 F HA 0.700 5.228 4.527 0.001 0.000 0.327 59 F C -2.520 173.348 175.800 0.113 0.000 1.133 59 F CA -0.809 57.280 58.000 0.148 0.000 1.076 59 F CB 1.947 41.050 39.000 0.172 0.000 1.315 59 F HN 0.466 nan 8.300 nan 0.000 0.499 60 P HA 0.598 nan 4.420 nan 0.000 0.337 60 P C 0.615 177.797 177.300 -0.196 0.000 1.340 60 P CA 1.019 63.636 63.100 -0.804 0.000 0.764 60 P CB 0.594 31.844 31.700 -0.751 0.000 1.718 61 G N -0.827 107.902 108.800 -0.117 0.000 3.909 61 G HA2 -0.201 3.760 3.960 0.001 0.000 0.218 61 G HA3 -0.201 3.760 3.960 0.001 0.000 0.218 61 G C 0.459 175.379 174.900 0.034 0.000 1.404 61 G CA 0.361 45.441 45.100 -0.033 0.000 0.905 61 G HN 0.704 nan 8.290 nan 0.000 0.589 62 N N 0.760 119.520 118.700 0.099 0.000 3.002 62 N HA 0.603 5.344 4.740 0.001 0.000 0.331 62 N C -1.558 174.149 175.510 0.328 0.000 1.384 62 N CA -0.177 52.975 53.050 0.170 0.000 0.780 62 N CB 1.511 40.089 38.487 0.152 0.000 1.492 62 N HN 0.294 nan 8.380 nan 0.000 0.608 63 D N 0.245 120.863 120.400 0.364 0.000 2.668 63 D HA 0.187 4.828 4.640 0.001 0.000 0.247 63 D C -1.127 175.380 176.300 0.345 0.000 1.268 63 D CA -0.314 53.975 54.000 0.482 0.000 0.842 63 D CB 0.374 41.498 40.800 0.540 0.000 1.399 63 D HN 0.558 nan 8.370 nan 0.000 0.530 64 R N 0.439 121.147 120.500 0.345 0.000 2.774 64 R HA 0.974 5.315 4.340 0.001 0.000 0.272 64 R C -1.468 175.067 176.300 0.390 0.000 1.000 64 R CA -1.140 55.168 56.100 0.347 0.000 0.906 64 R CB 1.771 32.279 30.300 0.346 0.000 1.227 64 R HN 0.082 nan 8.270 nan 0.000 0.468 65 A N 1.227 124.276 122.820 0.382 0.000 2.567 65 A HA 0.606 4.926 4.320 0.001 0.000 0.291 65 A C -2.254 175.456 177.584 0.210 0.000 1.048 65 A CA -0.748 51.470 52.037 0.301 0.000 0.661 65 A CB 1.464 20.673 19.000 0.349 0.000 1.288 65 A HN 0.851 nan 8.150 nan 0.000 0.424 66 W N 0.794 121.924 121.300 -0.283 0.000 3.138 66 W HA 0.670 5.331 4.660 0.002 0.000 0.331 66 W C -2.281 173.851 176.519 -0.644 0.000 1.166 66 W CA -1.052 56.048 57.345 -0.409 0.000 1.212 66 W CB 0.813 30.087 29.460 -0.309 0.000 1.399 66 W HN 0.577 nan 8.180 nan 0.000 0.514 67 V N 3.216 122.566 119.914 -0.939 0.000 2.370 67 V HA 0.211 4.332 4.120 0.001 0.000 0.279 67 V C 0.421 175.979 176.094 -0.894 0.000 1.029 67 V CA -0.355 61.188 62.300 -1.261 0.000 0.870 67 V CB 1.200 31.895 31.823 -1.882 0.000 0.984 67 V HN 0.586 nan 8.190 nan 0.000 0.451 68 S N 6.141 121.284 115.700 -0.929 0.000 2.448 68 S HA 0.594 5.064 4.470 0.001 0.000 0.279 68 S C -0.395 174.012 174.600 -0.321 0.000 1.195 68 S CA -0.490 57.353 58.200 -0.596 0.000 1.051 68 S CB -0.156 62.640 63.200 -0.673 0.000 0.948 68 S HN 0.500 nan 8.310 nan 0.000 0.493 69 L N 3.942 125.076 121.223 -0.149 0.000 2.375 69 L HA 0.505 4.846 4.340 0.001 0.000 0.268 69 L C 1.084 177.931 176.870 -0.039 0.000 1.058 69 L CA -1.023 53.765 54.840 -0.086 0.000 0.803 69 L CB 1.282 43.332 42.059 -0.015 0.000 1.212 69 L HN 0.634 nan 8.230 nan 0.000 0.451 70 T N -2.686 111.851 114.554 -0.028 0.000 2.860 70 T HA 0.049 4.400 4.350 0.001 0.000 0.299 70 T C 1.219 175.920 174.700 0.002 0.000 1.045 70 T CA -0.176 61.916 62.100 -0.013 0.000 1.071 70 T CB 1.110 69.972 68.868 -0.010 0.000 0.985 70 T HN 0.746 nan 8.240 nan 0.000 0.537 71 S N 1.032 116.735 115.700 0.005 0.000 2.469 71 S HA -0.069 4.401 4.470 0.001 0.000 0.238 71 S C 2.191 176.796 174.600 0.009 0.000 0.998 71 S CA 0.467 58.673 58.200 0.010 0.000 0.957 71 S CB -0.940 62.265 63.200 0.008 0.000 0.764 71 S HN 1.030 nan 8.310 nan 0.000 0.514 72 A N 0.811 123.635 122.820 0.007 0.000 2.119 72 A HA 0.101 4.422 4.320 0.001 0.000 0.217 72 A C 1.280 178.870 177.584 0.009 0.000 1.153 72 A CA 0.345 52.386 52.037 0.007 0.000 0.692 72 A CB -0.266 18.737 19.000 0.005 0.000 0.799 72 A HN 0.509 nan 8.150 nan 0.000 0.458 73 Q N 0.355 120.163 119.800 0.014 0.000 2.421 73 Q HA 0.254 4.594 4.340 0.001 0.000 0.255 73 Q C -0.680 175.330 176.000 0.017 0.000 1.013 73 Q CA 0.527 56.342 55.803 0.020 0.000 0.895 73 Q CB 0.179 28.938 28.738 0.035 0.000 1.271 73 Q HN 0.193 nan 8.270 nan 0.000 0.460 74 T N 2.509 117.070 114.554 0.012 0.000 2.821 74 T HA 0.435 4.786 4.350 0.001 0.000 0.307 74 T C 0.295 174.996 174.700 0.003 0.000 1.034 74 T CA -0.518 61.583 62.100 0.001 0.000 0.953 74 T CB 0.190 69.051 68.868 -0.012 0.000 0.968 74 T HN 0.247 nan 8.240 nan 0.000 0.462 75 L N 4.532 125.762 121.223 0.012 0.000 2.380 75 L HA 0.501 4.842 4.340 0.001 0.000 0.273 75 L C -0.256 176.611 176.870 -0.004 0.000 1.138 75 L CA -0.405 54.447 54.840 0.020 0.000 0.832 75 L CB 0.440 42.520 42.059 0.035 0.000 1.124 75 L HN 0.402 nan 8.230 nan 0.000 0.454 76 L N 5.182 126.400 121.223 -0.009 0.000 2.401 76 L HA 0.427 4.768 4.340 0.001 0.000 0.266 76 L C -2.168 174.697 176.870 -0.008 0.000 0.991 76 L CA -1.522 53.294 54.840 -0.039 0.000 0.818 76 L CB 2.725 44.727 42.059 -0.096 0.000 1.321 76 L HN 0.373 nan 8.230 nan 0.000 0.413 77 P HA 0.148 nan 4.420 nan 0.000 0.220 77 P C -1.086 176.233 177.300 0.031 0.000 1.778 77 P CA -0.117 62.996 63.100 0.023 0.000 0.912 77 P CB -0.246 31.456 31.700 0.003 0.000 1.861 78 R N -1.181 119.342 120.500 0.038 0.000 2.799 78 R HA 0.785 5.126 4.340 0.001 0.000 0.270 78 R C -1.368 175.003 176.300 0.117 0.000 1.010 78 R CA -1.232 54.908 56.100 0.067 0.000 0.916 78 R CB 1.240 31.522 30.300 -0.030 0.000 1.228 78 R HN -0.219 nan 8.270 nan 0.000 0.469 79 V N 0.685 120.690 119.914 0.152 0.000 2.656 79 V HA 0.582 4.702 4.120 0.001 0.000 0.307 79 V C -0.166 175.981 176.094 0.089 0.000 1.051 79 V CA -0.963 61.396 62.300 0.099 0.000 0.893 79 V CB 1.874 33.766 31.823 0.115 0.000 0.999 79 V HN 0.975 nan 8.190 nan 0.000 0.426 80 A N 3.201 126.035 122.820 0.023 0.000 2.450 80 A HA 0.566 4.887 4.320 0.001 0.000 0.255 80 A C 0.132 177.559 177.584 -0.263 0.000 1.096 80 A CA 0.073 52.042 52.037 -0.112 0.000 0.778 80 A CB -0.114 18.829 19.000 -0.095 0.000 1.031 80 A HN 0.841 nan 8.150 nan 0.000 0.494 81 N N 1.731 120.155 118.700 -0.460 0.000 2.648 81 N HA 0.464 5.204 4.740 0.001 0.000 0.261 81 N C 0.531 175.785 175.510 -0.427 0.000 1.138 81 N CA 0.847 53.510 53.050 -0.647 0.000 0.804 81 N CB 0.395 38.298 38.487 -0.973 0.000 1.237 81 N HN 1.439 nan 8.380 nan 0.000 0.532 82 G N 2.086 110.720 108.800 -0.277 0.000 2.591 82 G HA2 -0.320 3.641 3.960 0.001 0.000 0.298 82 G HA3 -0.320 3.641 3.960 0.001 0.000 0.298 82 G C 0.654 175.378 174.900 -0.293 0.000 1.195 82 G CA 0.460 45.427 45.100 -0.222 0.000 0.989 82 G HN 0.539 nan 8.290 nan 0.000 0.551 83 S N 0.170 115.697 115.700 -0.287 0.000 2.558 83 S HA 0.458 4.928 4.470 0.001 0.000 0.217 83 S C 1.179 175.446 174.600 -0.555 0.000 0.975 83 S CA 1.090 59.093 58.200 -0.329 0.000 0.912 83 S CB 0.253 63.335 63.200 -0.196 0.000 0.776 83 S HN 0.836 nan 8.310 nan 0.000 0.526 84 S N -0.041 115.304 115.700 -0.591 0.000 2.677 84 S HA 0.815 5.286 4.470 0.001 0.000 0.290 84 S C -1.094 172.867 174.600 -1.066 0.000 1.124 84 S CA -0.584 57.202 58.200 -0.689 0.000 1.017 84 S CB 0.375 63.384 63.200 -0.319 0.000 1.215 84 S HN 0.182 nan 8.310 nan 0.000 0.524 85 F N -0.207 119.660 119.950 -0.138 0.000 2.613 85 F HA 0.588 5.115 4.527 0.000 0.000 0.310 85 F C -0.702 175.017 175.800 -0.135 0.000 1.085 85 F CA -0.881 57.038 58.000 -0.135 0.000 0.945 85 F CB 1.616 40.567 39.000 -0.081 0.000 1.298 85 F HN 0.161 nan 8.300 nan 0.000 0.455 86 V N 1.191 121.150 119.914 0.074 0.000 2.417 86 V HA 0.422 4.542 4.120 0.001 0.000 0.291 86 V C -0.298 175.854 176.094 0.097 0.000 1.024 86 V CA -0.711 61.614 62.300 0.042 0.000 0.861 86 V CB 1.792 33.627 31.823 0.020 0.000 0.985 86 V HN 0.817 nan 8.190 nan 0.000 0.436 87 T N 4.448 119.046 114.554 0.074 0.000 2.851 87 T HA 0.302 4.652 4.350 0.001 0.000 0.298 87 T C 0.067 174.809 174.700 0.069 0.000 0.977 87 T CA -0.171 61.964 62.100 0.059 0.000 1.126 87 T CB 1.163 70.051 68.868 0.032 0.000 0.916 87 T HN 0.373 nan 8.240 nan 0.000 0.529 88 V N 5.593 125.551 119.914 0.074 0.000 2.427 88 V HA 0.208 4.329 4.120 0.001 0.000 0.268 88 V C 1.200 177.304 176.094 0.018 0.000 1.046 88 V CA 0.017 62.356 62.300 0.064 0.000 0.970 88 V CB 0.570 32.448 31.823 0.091 0.000 1.001 88 V HN 0.819 nan 8.190 nan 0.000 0.476 89 R N 3.015 123.518 120.500 0.004 0.000 2.373 89 R HA 0.480 4.820 4.340 0.001 0.000 0.221 89 R C 0.805 177.092 176.300 -0.022 0.000 0.893 89 R CA 0.461 56.558 56.100 -0.005 0.000 1.049 89 R CB 1.095 31.399 30.300 0.006 0.000 1.119 89 R HN 0.850 nan 8.270 nan 0.000 0.535 90 G N -0.331 108.442 108.800 -0.045 0.000 2.325 90 G HA2 0.077 4.037 3.960 0.001 0.000 0.295 90 G HA3 0.077 4.037 3.960 0.001 0.000 0.295 90 G C -0.889 173.954 174.900 -0.095 0.000 1.274 90 G CA -0.248 44.817 45.100 -0.058 0.000 0.857 90 G HN -0.019 nan 8.290 nan 0.000 0.499 91 S N -0.900 114.751 115.700 -0.081 0.000 2.902 91 S HA 0.383 4.853 4.470 0.001 0.000 0.250 91 S C 0.164 174.740 174.600 -0.039 0.000 1.046 91 S CA 0.139 58.284 58.200 -0.092 0.000 1.069 91 S CB 0.444 63.579 63.200 -0.109 0.000 0.967 91 S HN 0.722 nan 8.310 nan 0.000 0.530 92 T N 3.113 117.655 114.554 -0.019 0.000 2.867 92 T HA 0.118 4.469 4.350 0.001 0.000 0.297 92 T C 0.029 174.743 174.700 0.023 0.000 0.989 92 T CA 0.264 62.366 62.100 0.003 0.000 1.159 92 T CB 0.505 69.378 68.868 0.008 0.000 0.928 92 T HN 0.573 nan 8.240 nan 0.000 0.538 93 E N 2.086 122.307 120.200 0.034 0.000 2.290 93 E HA 0.427 4.778 4.350 0.001 0.000 0.277 93 E C -0.007 176.634 176.600 0.068 0.000 1.035 93 E CA -0.718 55.721 56.400 0.064 0.000 0.873 93 E CB 0.484 30.222 29.700 0.064 0.000 1.029 93 E HN 0.731 nan 8.360 nan 0.000 0.419 94 A N 3.455 126.333 122.820 0.096 0.000 2.322 94 A HA 0.602 4.922 4.320 0.001 0.000 0.269 94 A C -0.088 177.548 177.584 0.087 0.000 1.094 94 A CA 0.016 52.108 52.037 0.091 0.000 0.807 94 A CB 0.951 20.019 19.000 0.113 0.000 1.047 94 A HN 0.760 nan 8.150 nan 0.000 0.487 95 A N 0.840 123.699 122.820 0.065 0.000 2.257 95 A HA 0.573 4.894 4.320 0.001 0.000 0.289 95 A C 0.215 177.831 177.584 0.053 0.000 1.095 95 A CA -0.467 51.599 52.037 0.049 0.000 0.836 95 A CB 0.121 19.142 19.000 0.035 0.000 1.111 95 A HN 1.109 nan 8.150 nan 0.000 0.497 96 V N 0.864 120.798 119.914 0.034 0.000 2.617 96 V HA 0.379 4.500 4.120 0.001 0.000 0.304 96 V C 1.576 177.692 176.094 0.037 0.000 1.040 96 V CA 2.094 64.411 62.300 0.030 0.000 1.149 96 V CB 0.159 31.987 31.823 0.008 0.000 0.914 96 V HN 1.914 nan 8.190 nan 0.000 0.487 97 G N 3.466 112.294 108.800 0.047 0.000 2.238 97 G HA2 -0.090 3.871 3.960 0.001 0.000 0.217 97 G HA3 -0.090 3.871 3.960 0.001 0.000 0.217 97 G C 0.441 175.377 174.900 0.060 0.000 0.996 97 G CA 0.134 45.263 45.100 0.047 0.000 0.632 97 G HN 1.485 nan 8.290 nan 0.000 0.503 98 A N 0.592 123.455 122.820 0.073 0.000 2.386 98 A HA 0.824 5.145 4.320 0.001 0.000 0.248 98 A C 0.938 178.582 177.584 0.100 0.000 1.082 98 A CA 1.087 53.173 52.037 0.082 0.000 0.789 98 A CB 0.466 19.519 19.000 0.090 0.000 1.025 98 A HN 2.090 nan 8.150 nan 0.000 0.490 99 A N 0.665 123.539 122.820 0.090 0.000 2.371 99 A HA 0.581 4.901 4.320 0.001 0.000 0.257 99 A C -0.061 177.594 177.584 0.118 0.000 1.089 99 A CA -0.099 51.995 52.037 0.095 0.000 0.794 99 A CB 0.495 19.538 19.000 0.071 0.000 1.029 99 A HN 2.022 nan 8.150 nan 0.000 0.488 100 V N 1.425 121.419 119.914 0.133 0.000 3.147 100 V HA 0.570 4.690 4.120 0.001 0.000 0.299 100 V C -0.912 175.212 176.094 0.050 0.000 1.302 100 V CA -0.471 61.920 62.300 0.151 0.000 1.015 100 V CB 1.846 33.850 31.823 0.301 0.000 1.086 100 V HN 1.251 nan 8.190 nan 0.000 0.437 101 c N 3.242 121.783 118.600 -0.098 0.000 3.044 101 c HA 0.941 5.512 4.570 0.001 0.000 0.315 101 c C -0.694 173.010 174.090 -0.644 0.000 1.320 101 c CA -0.467 55.588 56.329 -0.456 0.000 1.582 101 c CB 1.608 43.646 42.510 -0.787 0.000 2.039 101 c HN 1.216 nan 8.230 nan 0.000 0.466 102 H N -1.015 117.395 119.070 -1.100 0.000 2.980 102 H HA 0.757 5.314 4.556 0.001 0.000 0.367 102 H C -1.095 173.832 175.328 -0.669 0.000 1.206 102 H CA -0.301 55.071 56.048 -1.128 0.000 1.126 102 H CB 1.492 29.940 29.762 -2.191 0.000 1.838 102 H HN 0.542 nan 8.280 nan 0.000 0.552 103 S N 1.624 117.064 115.700 -0.433 0.000 2.519 103 S HA 0.751 5.222 4.470 0.001 0.000 0.309 103 S C -0.524 173.964 174.600 -0.187 0.000 1.100 103 S CA 0.034 58.092 58.200 -0.237 0.000 1.059 103 S CB 0.720 63.909 63.200 -0.019 0.000 1.008 103 S HN 1.151 nan 8.310 nan 0.000 0.478 104 G N 2.628 111.320 108.800 -0.180 0.000 2.690 104 G HA2 0.392 4.352 3.960 0.001 0.000 0.293 104 G HA3 0.392 4.352 3.960 0.001 0.000 0.293 104 G C 0.267 175.128 174.900 -0.064 0.000 1.399 104 G CA -0.864 44.195 45.100 -0.069 0.000 0.890 104 G HN 0.743 nan 8.290 nan 0.000 0.485 105 R N -0.957 119.521 120.500 -0.036 0.000 2.237 105 R HA 0.010 4.350 4.340 0.001 0.000 0.219 105 R C 1.093 177.373 176.300 -0.033 0.000 1.080 105 R CA 1.842 57.919 56.100 -0.038 0.000 0.995 105 R CB -0.259 30.020 30.300 -0.036 0.000 0.875 105 R HN 0.365 nan 8.270 nan 0.000 0.462 106 T N 0.225 114.766 114.554 -0.022 0.000 2.988 106 T HA -0.032 4.319 4.350 0.001 0.000 0.240 106 T C 1.579 176.266 174.700 -0.022 0.000 1.014 106 T CA 1.372 63.464 62.100 -0.013 0.000 1.155 106 T CB 0.296 69.170 68.868 0.010 0.000 0.872 106 T HN 0.528 nan 8.240 nan 0.000 0.440 107 T N -0.771 113.762 114.554 -0.034 0.000 3.069 107 T HA 0.534 4.885 4.350 0.001 0.000 0.252 107 T C 1.402 176.034 174.700 -0.114 0.000 1.053 107 T CA 0.572 62.637 62.100 -0.058 0.000 0.964 107 T CB 0.024 68.872 68.868 -0.033 0.000 1.005 107 T HN 0.549 nan 8.240 nan 0.000 0.532 108 G N 1.548 110.275 108.800 -0.121 0.000 2.523 108 G HA2 -0.281 3.680 3.960 0.001 0.000 0.271 108 G HA3 -0.281 3.680 3.960 0.001 0.000 0.271 108 G C -0.492 174.310 174.900 -0.163 0.000 1.146 108 G CA -0.045 44.988 45.100 -0.113 0.000 0.961 108 G HN 0.679 nan 8.290 nan 0.000 0.549 109 Y N 2.879 123.018 120.300 -0.268 0.000 2.402 109 Y HA 0.633 5.183 4.550 0.001 0.000 0.332 109 Y C -0.019 175.706 175.900 -0.292 0.000 0.960 109 Y CA -0.736 57.177 58.100 -0.311 0.000 1.228 109 Y CB 0.898 39.228 38.460 -0.216 0.000 1.120 109 Y HN 0.459 nan 8.280 nan 0.000 0.491 110 Q N 5.110 124.500 119.800 -0.683 0.000 2.312 110 Q HA 0.482 4.823 4.340 0.001 0.000 0.263 110 Q C -1.007 174.722 176.000 -0.450 0.000 0.995 110 Q CA -0.493 55.044 55.803 -0.444 0.000 0.853 110 Q CB 2.282 30.840 28.738 -0.300 0.000 1.300 110 Q HN 0.694 nan 8.270 nan 0.000 0.448 111 c N 0.368 118.823 118.600 -0.241 0.000 2.719 111 c HA 1.026 5.596 4.570 0.001 0.000 0.327 111 c C 0.842 174.924 174.090 -0.013 0.000 1.238 111 c CA -0.271 55.964 56.329 -0.157 0.000 1.727 111 c CB 1.685 44.119 42.510 -0.126 0.000 2.256 111 c HN 1.039 nan 8.230 nan 0.000 0.489 112 G N 0.578 109.407 108.800 0.048 0.000 2.474 112 G HA2 0.651 4.612 3.960 0.001 0.000 0.234 112 G HA3 0.651 4.612 3.960 0.001 0.000 0.234 112 G C -1.343 173.631 174.900 0.123 0.000 1.204 112 G CA -0.110 45.047 45.100 0.096 0.000 0.939 112 G HN 0.685 nan 8.290 nan 0.000 0.491 113 T N 0.295 114.934 114.554 0.142 0.000 2.906 113 T HA 0.610 4.961 4.350 0.001 0.000 0.295 113 T C -0.382 174.414 174.700 0.160 0.000 1.075 113 T CA -0.368 61.814 62.100 0.135 0.000 1.005 113 T CB 1.915 70.837 68.868 0.090 0.000 1.136 113 T HN 0.473 nan 8.240 nan 0.000 0.498 114 I N 2.534 123.194 120.570 0.149 0.000 2.396 114 I HA 0.182 4.353 4.170 0.001 0.000 0.289 114 I C 1.596 177.750 176.117 0.061 0.000 1.056 114 I CA -0.173 61.203 61.300 0.126 0.000 1.365 114 I CB 1.283 39.366 38.000 0.137 0.000 1.407 114 I HN 0.918 nan 8.210 nan 0.000 0.509 115 T N 1.943 116.513 114.554 0.026 0.000 2.990 115 T HA 0.545 4.896 4.350 0.001 0.000 0.249 115 T C 0.386 175.074 174.700 -0.021 0.000 1.039 115 T CA 0.037 62.141 62.100 0.008 0.000 1.036 115 T CB 0.552 69.427 68.868 0.011 0.000 0.994 115 T HN 0.655 nan 8.240 nan 0.000 0.489 116 A N 0.217 123.004 122.820 -0.055 0.000 2.586 116 A HA 0.711 5.032 4.320 0.001 0.000 0.291 116 A C -1.661 175.848 177.584 -0.124 0.000 1.062 116 A CA -1.110 50.883 52.037 -0.074 0.000 0.666 116 A CB 1.281 20.239 19.000 -0.070 0.000 1.281 116 A HN 0.194 nan 8.150 nan 0.000 0.421 117 K N 0.286 120.619 120.400 -0.112 0.000 2.395 117 K HA 0.561 4.881 4.320 0.001 0.000 0.245 117 K C -0.048 176.480 176.600 -0.120 0.000 1.017 117 K CA -0.754 55.448 56.287 -0.142 0.000 0.852 117 K CB 1.755 34.192 32.500 -0.105 0.000 1.311 117 K HN 0.907 nan 8.250 nan 0.000 0.452 118 N N 0.520 119.143 118.700 -0.129 0.000 2.740 118 N HA -0.169 4.572 4.740 0.001 0.000 0.248 118 N C -1.210 174.239 175.510 -0.103 0.000 1.062 118 N CA -0.227 52.762 53.050 -0.101 0.000 0.704 118 N CB -0.429 38.015 38.487 -0.072 0.000 0.968 118 N HN 0.153 nan 8.380 nan 0.000 0.547 119 V N 1.132 120.968 119.914 -0.130 0.000 2.567 119 V HA 0.291 4.412 4.120 0.001 0.000 0.289 119 V C 0.854 176.872 176.094 -0.127 0.000 1.049 119 V CA -0.030 62.196 62.300 -0.124 0.000 0.969 119 V CB 1.733 33.472 31.823 -0.140 0.000 0.995 119 V HN 0.135 nan 8.190 nan 0.000 0.471 120 T N 4.172 118.652 114.554 -0.122 0.000 2.795 120 T HA 0.645 4.996 4.350 0.001 0.000 0.282 120 T C 0.018 174.601 174.700 -0.195 0.000 0.980 120 T CA -0.199 61.816 62.100 -0.142 0.000 1.012 120 T CB 1.360 70.159 68.868 -0.115 0.000 0.936 120 T HN 0.922 nan 8.240 nan 0.000 0.457 121 A N 3.716 126.354 122.820 -0.304 0.000 2.304 121 A HA 0.608 4.929 4.320 0.001 0.000 0.323 121 A C 0.010 177.268 177.584 -0.544 0.000 1.195 121 A CA -0.905 50.831 52.037 -0.502 0.000 0.826 121 A CB 0.479 18.951 19.000 -0.880 0.000 1.184 121 A HN 0.746 nan 8.150 nan 0.000 0.496 122 N N 2.676 121.157 118.700 -0.365 0.000 2.801 122 N HA 0.237 4.977 4.740 0.001 0.000 0.235 122 N C -1.024 174.421 175.510 -0.108 0.000 1.069 122 N CA 0.281 53.206 53.050 -0.209 0.000 0.946 122 N CB 0.262 38.686 38.487 -0.105 0.000 1.212 122 N HN 0.684 nan 8.380 nan 0.000 0.509 123 Y N 0.001 120.303 120.300 0.004 0.000 2.295 123 Y HA 0.209 4.761 4.550 0.002 0.000 0.331 123 Y C 1.797 177.705 175.900 0.014 0.000 1.311 123 Y CA -1.009 57.107 58.100 0.027 0.000 1.430 123 Y CB 0.747 39.266 38.460 0.098 0.000 1.339 123 Y HN 0.391 nan 8.280 nan 0.000 0.552 124 A N 0.784 123.736 122.820 0.219 0.000 1.940 124 A HA -0.227 4.094 4.320 0.001 0.000 0.219 124 A C 1.650 179.287 177.584 0.089 0.000 1.176 124 A CA 2.086 54.191 52.037 0.114 0.000 0.631 124 A CB -0.576 18.475 19.000 0.085 0.000 0.814 124 A HN 0.881 nan 8.150 nan 0.000 0.446 125 E N -1.368 118.901 120.200 0.115 0.000 2.358 125 E HA 0.385 4.735 4.350 0.001 0.000 0.195 125 E C 0.930 177.493 176.600 -0.062 0.000 1.010 125 E CA 0.717 57.133 56.400 0.027 0.000 0.856 125 E CB 0.120 29.840 29.700 0.033 0.000 0.795 125 E HN 0.742 nan 8.360 nan 0.000 0.504 126 G N -0.607 108.172 108.800 -0.035 0.000 2.369 126 G HA2 0.362 4.322 3.960 0.001 0.000 0.307 126 G HA3 0.362 4.322 3.960 0.001 0.000 0.307 126 G C -1.270 173.581 174.900 -0.081 0.000 1.327 126 G CA -0.673 44.382 45.100 -0.076 0.000 0.963 126 G HN 0.237 nan 8.290 nan 0.000 0.590 127 A N -1.092 121.667 122.820 -0.102 0.000 2.371 127 A HA 0.726 5.047 4.320 0.001 0.000 0.257 127 A C 0.037 177.548 177.584 -0.122 0.000 1.089 127 A CA -0.138 51.822 52.037 -0.130 0.000 0.794 127 A CB 1.085 20.021 19.000 -0.107 0.000 1.029 127 A HN 1.732 nan 8.150 nan 0.000 0.488 128 V N 3.735 123.562 119.914 -0.146 0.000 2.483 128 V HA 0.389 4.510 4.120 0.001 0.000 0.297 128 V C 0.099 176.144 176.094 -0.080 0.000 1.027 128 V CA -0.584 61.689 62.300 -0.046 0.000 0.855 128 V CB 1.341 33.235 31.823 0.118 0.000 0.995 128 V HN 1.039 nan 8.190 nan 0.000 0.424 129 R N 2.569 123.041 120.500 -0.046 0.000 2.700 129 R HA 0.689 5.029 4.340 0.001 0.000 0.253 129 R C 1.077 177.350 176.300 -0.045 0.000 1.091 129 R CA -0.309 55.756 56.100 -0.058 0.000 1.104 129 R CB 0.882 31.151 30.300 -0.051 0.000 1.202 129 R HN 0.988 nan 8.270 nan 0.000 0.532 130 G N 0.584 109.346 108.800 -0.064 0.000 2.179 130 G HA2 -0.266 3.694 3.960 0.001 0.000 0.257 130 G HA3 -0.266 3.694 3.960 0.001 0.000 0.257 130 G C 0.004 174.841 174.900 -0.104 0.000 1.010 130 G CA 0.142 45.200 45.100 -0.069 0.000 0.736 130 G HN 0.308 nan 8.290 nan 0.000 0.513 131 L N 0.396 121.539 121.223 -0.134 0.000 2.418 131 L HA 0.499 4.839 4.340 0.001 0.000 0.265 131 L C 0.861 177.518 176.870 -0.356 0.000 1.143 131 L CA -0.379 54.332 54.840 -0.216 0.000 0.809 131 L CB 1.080 43.040 42.059 -0.166 0.000 1.124 131 L HN 0.092 nan 8.230 nan 0.000 0.456 132 T N 1.812 115.965 114.554 -0.667 0.000 2.837 132 T HA 0.243 4.594 4.350 0.001 0.000 0.285 132 T C -0.344 173.862 174.700 -0.822 0.000 0.984 132 T CA -0.403 61.194 62.100 -0.840 0.000 1.049 132 T CB 1.451 69.518 68.868 -1.335 0.000 0.947 132 T HN 0.495 nan 8.240 nan 0.000 0.472 133 Q N 1.748 121.277 119.800 -0.453 0.000 2.274 133 Q HA 0.631 4.972 4.340 0.001 0.000 0.260 133 Q C -0.843 175.066 176.000 -0.152 0.000 0.974 133 Q CA -0.538 55.099 55.803 -0.278 0.000 0.876 133 Q CB 1.328 29.971 28.738 -0.159 0.000 1.297 133 Q HN 0.669 nan 8.270 nan 0.000 0.446 134 S N 1.393 117.058 115.700 -0.058 0.000 2.627 134 S HA 0.370 4.840 4.470 0.001 0.000 0.283 134 S C -0.464 174.222 174.600 0.143 0.000 1.127 134 S CA -0.673 57.595 58.200 0.113 0.000 0.863 134 S CB 0.919 64.309 63.200 0.316 0.000 1.121 134 S HN 0.847 nan 8.310 nan 0.000 0.479 135 N N 1.522 120.317 118.700 0.158 0.000 2.235 135 N HA 0.283 5.024 4.740 0.001 0.000 0.209 135 N C 0.101 175.705 175.510 0.157 0.000 1.122 135 N CA -0.013 53.115 53.050 0.129 0.000 0.845 135 N CB 0.049 38.588 38.487 0.087 0.000 1.004 135 N HN 0.599 nan 8.380 nan 0.000 0.499 136 A N 0.603 123.565 122.820 0.238 0.000 2.425 136 A HA 0.426 4.747 4.320 0.001 0.000 0.249 136 A C 0.894 178.612 177.584 0.223 0.000 1.084 136 A CA -0.564 51.597 52.037 0.207 0.000 0.781 136 A CB -0.167 18.969 19.000 0.226 0.000 1.019 136 A HN 0.635 nan 8.150 nan 0.000 0.490 137 c N 2.124 120.822 118.600 0.164 0.000 2.520 137 c HA 0.855 5.426 4.570 0.001 0.000 0.376 137 c C 0.057 174.308 174.090 0.269 0.000 1.268 137 c CA -0.611 55.819 56.329 0.167 0.000 2.414 137 c CB -0.659 41.911 42.510 0.100 0.000 2.521 137 c HN 0.967 nan 8.230 nan 0.000 0.618 138 M N 2.244 121.976 119.600 0.219 0.000 2.683 138 M HA 0.887 5.367 4.480 0.001 0.000 0.274 138 M C -0.393 176.001 176.300 0.158 0.000 1.272 138 M CA -0.221 55.233 55.300 0.258 0.000 0.833 138 M CB 1.712 34.439 32.600 0.212 0.000 1.708 138 M HN 1.048 nan 8.290 nan 0.000 0.463 139 G N -0.077 108.811 108.800 0.148 0.000 2.690 139 G HA2 0.648 4.609 3.960 0.001 0.000 0.291 139 G HA3 0.648 4.609 3.960 0.001 0.000 0.291 139 G C -1.543 173.407 174.900 0.083 0.000 1.403 139 G CA -1.244 43.911 45.100 0.092 0.000 0.864 139 G HN 0.754 nan 8.290 nan 0.000 0.480 140 R N -0.165 120.368 120.500 0.055 0.000 2.502 140 R HA 0.352 4.693 4.340 0.001 0.000 0.292 140 R C 1.326 177.646 176.300 0.034 0.000 0.998 140 R CA 1.511 57.636 56.100 0.041 0.000 1.056 140 R CB 0.491 30.803 30.300 0.020 0.000 0.939 140 R HN 1.460 nan 8.270 nan 0.000 0.411 141 G N 2.549 111.372 108.800 0.037 0.000 2.278 141 G HA2 -0.222 3.739 3.960 0.001 0.000 0.210 141 G HA3 -0.222 3.739 3.960 0.001 0.000 0.210 141 G C 0.511 175.428 174.900 0.027 0.000 1.000 141 G CA 0.044 45.150 45.100 0.009 0.000 0.635 141 G HN 0.590 nan 8.290 nan 0.000 0.495 142 D N 1.389 121.836 120.400 0.078 0.000 2.312 142 D HA 0.165 4.806 4.640 0.001 0.000 0.211 142 D C 1.505 177.894 176.300 0.148 0.000 0.964 142 D CA 0.907 54.981 54.000 0.123 0.000 0.877 142 D CB -0.088 40.849 40.800 0.228 0.000 0.924 142 D HN 0.379 nan 8.370 nan 0.000 0.515 143 S N -0.688 115.094 115.700 0.136 0.000 2.573 143 S HA 0.242 4.712 4.470 0.001 0.000 0.297 143 S C 1.589 176.244 174.600 0.091 0.000 1.280 143 S CA 0.872 59.157 58.200 0.140 0.000 1.061 143 S CB 0.694 63.980 63.200 0.142 0.000 0.812 143 S HN 0.489 nan 8.310 nan 0.000 0.500 144 G N 2.437 111.317 108.800 0.133 0.000 2.253 144 G HA2 -0.202 3.758 3.960 0.001 0.000 0.251 144 G HA3 -0.202 3.758 3.960 0.001 0.000 0.251 144 G C 0.450 175.443 174.900 0.155 0.000 0.998 144 G CA -0.007 45.194 45.100 0.167 0.000 0.621 144 G HN 1.158 nan 8.290 nan 0.000 0.524 145 G N 0.432 109.315 108.800 0.137 0.000 2.594 145 G HA2 0.511 4.471 3.960 0.001 0.000 0.243 145 G HA3 0.511 4.471 3.960 0.001 0.000 0.243 145 G C 0.532 175.434 174.900 0.004 0.000 1.229 145 G CA 0.799 45.922 45.100 0.039 0.000 0.843 145 G HN 1.175 nan 8.290 nan 0.000 0.578 146 S N -0.281 115.275 115.700 -0.240 0.000 2.533 146 S HA 0.158 4.628 4.470 0.001 0.000 0.282 146 S C -1.030 173.504 174.600 -0.109 0.000 1.304 146 S CA 0.019 57.985 58.200 -0.389 0.000 1.063 146 S CB 0.611 63.422 63.200 -0.648 0.000 0.881 146 S HN 0.478 nan 8.310 nan 0.000 0.493 147 W N 2.492 123.798 121.300 0.010 0.000 2.471 147 W HA 0.748 5.408 4.660 0.001 0.000 0.318 147 W C -0.181 176.365 176.519 0.044 0.000 1.034 147 W CA -0.519 56.757 57.345 -0.115 0.000 1.224 147 W CB 0.991 30.069 29.460 -0.635 0.000 1.335 147 W HN 0.566 nan 8.180 nan 0.000 0.452 148 I N 2.725 123.399 120.570 0.172 0.000 2.918 148 I HA 0.445 4.616 4.170 0.001 0.000 0.301 148 I C 0.051 176.247 176.117 0.132 0.000 1.312 148 I CA -0.644 60.772 61.300 0.194 0.000 1.007 148 I CB 1.997 40.168 38.000 0.284 0.000 1.281 148 I HN 0.362 nan 8.210 nan 0.000 0.440 149 T N 1.081 115.707 114.554 0.121 0.000 2.874 149 T HA 0.227 4.578 4.350 0.001 0.000 0.281 149 T C 1.209 175.979 174.700 0.117 0.000 0.994 149 T CA 0.048 62.212 62.100 0.107 0.000 1.015 149 T CB 1.436 70.358 68.868 0.090 0.000 1.028 149 T HN 0.717 nan 8.240 nan 0.000 0.523 150 S N 0.573 116.338 115.700 0.109 0.000 2.419 150 S HA -0.061 4.410 4.470 0.001 0.000 0.233 150 S C 2.066 176.714 174.600 0.081 0.000 1.016 150 S CA 0.479 58.745 58.200 0.109 0.000 0.974 150 S CB -0.946 62.309 63.200 0.092 0.000 0.786 150 S HN 1.042 nan 8.310 nan 0.000 0.492 151 A N 0.776 123.637 122.820 0.069 0.000 2.238 151 A HA 0.550 4.870 4.320 0.001 0.000 0.208 151 A C 1.714 179.328 177.584 0.050 0.000 1.177 151 A CA 0.503 52.571 52.037 0.052 0.000 0.804 151 A CB -1.166 17.860 19.000 0.043 0.000 0.823 151 A HN 1.531 nan 8.150 nan 0.000 0.482 152 G N -1.386 107.454 108.800 0.067 0.000 2.141 152 G HA2 -0.195 3.766 3.960 0.001 0.000 0.242 152 G HA3 -0.195 3.766 3.960 0.001 0.000 0.242 152 G C -0.141 174.783 174.900 0.040 0.000 0.982 152 G CA 0.076 45.215 45.100 0.064 0.000 0.662 152 G HN 0.438 nan 8.290 nan 0.000 0.527 153 Q N 0.389 120.212 119.800 0.038 0.000 2.349 153 Q HA 0.625 4.966 4.340 0.001 0.000 0.254 153 Q C 0.564 176.560 176.000 -0.007 0.000 0.980 153 Q CA 0.380 56.186 55.803 0.005 0.000 0.924 153 Q CB 1.297 30.046 28.738 0.018 0.000 1.209 153 Q HN 0.858 nan 8.270 nan 0.000 0.445 154 A N 3.388 126.136 122.820 -0.120 0.000 2.492 154 A HA 0.077 4.398 4.320 0.001 0.000 0.254 154 A C 0.844 178.352 177.584 -0.127 0.000 1.091 154 A CA -0.015 51.863 52.037 -0.264 0.000 0.768 154 A CB 0.340 18.766 19.000 -0.958 0.000 1.028 154 A HN 0.589 nan 8.150 nan 0.000 0.498 155 Q N 1.590 121.400 119.800 0.017 0.000 2.390 155 Q HA 0.295 4.635 4.340 0.001 0.000 0.216 155 Q C 0.959 177.010 176.000 0.085 0.000 0.916 155 Q CA 1.228 57.048 55.803 0.028 0.000 0.911 155 Q CB 0.598 29.281 28.738 -0.092 0.000 1.035 155 Q HN 1.125 nan 8.270 nan 0.000 0.541 156 G N -0.106 108.777 108.800 0.139 0.000 2.323 156 G HA2 0.362 4.322 3.960 0.001 0.000 0.291 156 G HA3 0.362 4.322 3.960 0.001 0.000 0.291 156 G C -1.651 173.496 174.900 0.412 0.000 1.278 156 G CA -0.196 45.083 45.100 0.297 0.000 0.860 156 G HN 0.164 nan 8.290 nan 0.000 0.504 157 V N -2.711 117.437 119.914 0.390 0.000 2.680 157 V HA 0.842 4.962 4.120 0.001 0.000 0.309 157 V C 0.301 176.627 176.094 0.387 0.000 1.052 157 V CA -0.941 61.591 62.300 0.387 0.000 0.908 157 V CB 1.650 33.662 31.823 0.314 0.000 1.001 157 V HN 1.195 nan 8.190 nan 0.000 0.431 158 M N 3.749 123.640 119.600 0.484 0.000 2.327 158 M HA 0.220 4.700 4.480 0.001 0.000 0.353 158 M C 1.088 177.579 176.300 0.319 0.000 1.539 158 M CA 1.335 56.916 55.300 0.469 0.000 1.039 158 M CB 0.895 33.789 32.600 0.490 0.000 1.967 158 M HN 1.096 nan 8.290 nan 0.000 0.459 159 S N 2.687 118.557 115.700 0.283 0.000 2.620 159 S HA 0.636 5.107 4.470 0.001 0.000 0.234 159 S C 0.478 175.234 174.600 0.260 0.000 1.064 159 S CA 0.429 58.819 58.200 0.318 0.000 0.920 159 S CB 0.086 63.483 63.200 0.328 0.000 0.826 159 S HN 0.975 nan 8.310 nan 0.000 0.557 160 G N -1.465 107.480 108.800 0.243 0.000 2.428 160 G HA2 0.540 4.501 3.960 0.001 0.000 0.304 160 G HA3 0.540 4.501 3.960 0.001 0.000 0.304 160 G C -0.594 174.417 174.900 0.186 0.000 1.303 160 G CA -0.020 45.194 45.100 0.191 0.000 0.825 160 G HN 1.008 nan 8.290 nan 0.000 0.484 161 G N -0.986 107.915 108.800 0.169 0.000 2.356 161 G HA2 0.500 4.461 3.960 0.001 0.000 0.294 161 G HA3 0.500 4.461 3.960 0.001 0.000 0.294 161 G C -1.028 173.935 174.900 0.105 0.000 1.423 161 G CA -0.115 45.059 45.100 0.125 0.000 0.806 161 G HN 1.342 nan 8.290 nan 0.000 0.527 162 N N 0.412 119.160 118.700 0.079 0.000 3.178 162 N HA 0.199 4.939 4.740 0.001 0.000 0.300 162 N C 0.638 176.183 175.510 0.059 0.000 1.242 162 N CA 0.124 53.212 53.050 0.063 0.000 1.192 162 N CB 0.394 38.908 38.487 0.045 0.000 1.463 162 N HN 0.948 nan 8.380 nan 0.000 0.539 163 V N -1.302 118.649 119.914 0.061 0.000 2.843 163 V HA 0.147 4.268 4.120 0.001 0.000 0.305 163 V C 0.451 176.569 176.094 0.041 0.000 1.065 163 V CA -0.442 61.890 62.300 0.053 0.000 1.116 163 V CB 0.607 32.460 31.823 0.050 0.000 0.968 163 V HN 0.345 nan 8.190 nan 0.000 0.487 164 Q N 2.933 122.755 119.800 0.036 0.000 2.298 164 Q HA 0.333 4.674 4.340 0.001 0.000 0.181 164 Q C 1.840 177.854 176.000 0.023 0.000 1.004 164 Q CA 0.219 56.039 55.803 0.028 0.000 1.050 164 Q CB 0.672 29.426 28.738 0.026 0.000 1.254 164 Q HN 1.041 nan 8.270 nan 0.000 0.531 165 S N 0.480 116.191 115.700 0.019 0.000 2.419 165 S HA -0.166 4.305 4.470 0.001 0.000 0.235 165 S C 1.033 175.642 174.600 0.014 0.000 1.019 165 S CA 1.563 59.772 58.200 0.015 0.000 0.982 165 S CB -0.360 62.848 63.200 0.013 0.000 0.789 165 S HN 0.670 nan 8.310 nan 0.000 0.490 166 N N 1.349 120.058 118.700 0.016 0.000 2.449 166 N HA 0.195 4.936 4.740 0.001 0.000 0.191 166 N C 1.237 176.757 175.510 0.017 0.000 1.161 166 N CA 0.724 53.783 53.050 0.015 0.000 0.863 166 N CB -0.580 37.916 38.487 0.014 0.000 0.980 166 N HN 0.663 nan 8.380 nan 0.000 0.458 167 G N -0.057 108.755 108.800 0.020 0.000 2.176 167 G HA2 -0.325 3.635 3.960 0.001 0.000 0.253 167 G HA3 -0.325 3.635 3.960 0.001 0.000 0.253 167 G C -0.176 174.745 174.900 0.034 0.000 0.979 167 G CA 0.428 45.542 45.100 0.023 0.000 0.641 167 G HN 0.878 nan 8.290 nan 0.000 0.530 168 N N -1.237 117.486 118.700 0.038 0.000 2.972 168 N HA 0.582 5.322 4.740 0.001 0.000 0.262 168 N C -0.153 175.389 175.510 0.053 0.000 1.478 168 N CA -0.397 52.684 53.050 0.052 0.000 0.841 168 N CB 0.319 38.836 38.487 0.050 0.000 1.512 168 N HN 0.174 nan 8.380 nan 0.000 0.548 169 N N -1.454 117.285 118.700 0.065 0.000 2.338 169 N HA 0.169 4.910 4.740 0.001 0.000 0.251 169 N C -0.440 175.105 175.510 0.058 0.000 1.199 169 N CA -0.510 52.576 53.050 0.060 0.000 0.879 169 N CB -0.663 37.866 38.487 0.069 0.000 1.159 169 N HN 0.562 nan 8.380 nan 0.000 0.514 170 c N -1.017 117.614 118.600 0.052 0.000 2.481 170 c HA 0.291 4.861 4.570 0.001 0.000 0.275 170 c C 2.261 176.370 174.090 0.032 0.000 1.419 170 c CA 0.628 56.983 56.329 0.043 0.000 1.773 170 c CB -1.169 41.362 42.510 0.034 0.000 1.862 170 c HN 0.674 nan 8.230 nan 0.000 0.530 171 G N 0.584 109.402 108.800 0.030 0.000 2.985 171 G HA2 0.291 4.251 3.960 0.001 0.000 0.209 171 G HA3 0.291 4.251 3.960 0.001 0.000 0.209 171 G C 0.480 175.394 174.900 0.023 0.000 1.165 171 G CA 0.165 45.279 45.100 0.023 0.000 0.776 171 G HN 0.665 nan 8.290 nan 0.000 0.541 172 I N -3.242 117.345 120.570 0.028 0.000 2.846 172 I HA 0.629 4.800 4.170 0.001 0.000 0.307 172 I C -2.802 173.332 176.117 0.029 0.000 1.053 172 I CA -3.250 58.066 61.300 0.027 0.000 1.050 172 I CB 2.009 40.025 38.000 0.028 0.000 1.239 172 I HN -0.300 nan 8.210 nan 0.000 0.439 173 P HA 0.090 nan 4.420 nan 0.000 0.267 173 P C 0.465 177.784 177.300 0.033 0.000 1.200 173 P CA -0.024 63.092 63.100 0.027 0.000 0.772 173 P CB 0.885 32.598 31.700 0.022 0.000 0.855 174 A N 2.542 125.384 122.820 0.036 0.000 1.948 174 A HA -0.217 4.103 4.320 0.001 0.000 0.220 174 A C 2.100 179.709 177.584 0.041 0.000 1.177 174 A CA 2.354 54.418 52.037 0.045 0.000 0.636 174 A CB -1.782 17.246 19.000 0.046 0.000 0.815 174 A HN 0.633 nan 8.150 nan 0.000 0.449 175 S N -0.825 114.894 115.700 0.032 0.000 2.469 175 S HA -0.175 4.295 4.470 0.001 0.000 0.238 175 S C 1.472 176.086 174.600 0.024 0.000 0.998 175 S CA 1.389 59.605 58.200 0.026 0.000 0.957 175 S CB -0.325 62.888 63.200 0.021 0.000 0.764 175 S HN 0.734 nan 8.310 nan 0.000 0.514 176 Q N 0.016 119.832 119.800 0.027 0.000 2.247 176 Q HA 0.279 4.620 4.340 0.001 0.000 0.211 176 Q C -0.032 175.986 176.000 0.030 0.000 0.861 176 Q CA -0.197 55.621 55.803 0.024 0.000 0.949 176 Q CB 0.545 29.297 28.738 0.023 0.000 1.115 176 Q HN 0.480 nan 8.270 nan 0.000 0.507 177 R N 0.586 121.110 120.500 0.040 0.000 2.404 177 R HA 0.395 4.735 4.340 0.001 0.000 0.291 177 R C -0.404 175.924 176.300 0.047 0.000 1.025 177 R CA -0.127 56.004 56.100 0.052 0.000 0.991 177 R CB 1.498 31.841 30.300 0.071 0.000 1.053 177 R HN -0.152 nan 8.270 nan 0.000 0.479 178 S N 1.288 117.016 115.700 0.047 0.000 2.745 178 S HA 0.280 4.750 4.470 0.001 0.000 0.283 178 S C -1.188 173.440 174.600 0.046 0.000 1.170 178 S CA -0.549 57.668 58.200 0.028 0.000 1.119 178 S CB 0.793 63.998 63.200 0.008 0.000 1.035 178 S HN 0.518 nan 8.310 nan 0.000 0.483 179 S N 5.136 120.869 115.700 0.055 0.000 2.456 179 S HA 0.599 5.069 4.470 0.001 0.000 0.316 179 S C -0.675 173.888 174.600 -0.062 0.000 1.089 179 S CA -0.629 57.621 58.200 0.084 0.000 1.101 179 S CB 0.776 64.115 63.200 0.232 0.000 0.995 179 S HN 0.708 nan 8.310 nan 0.000 0.468 180 L N 4.515 125.700 121.223 -0.062 0.000 2.322 180 L HA 0.714 5.055 4.340 0.001 0.000 0.281 180 L C -0.689 176.074 176.870 -0.180 0.000 1.014 180 L CA -0.917 53.813 54.840 -0.184 0.000 0.815 180 L CB 0.906 42.918 42.059 -0.078 0.000 1.247 180 L HN 0.666 nan 8.230 nan 0.000 0.421 181 F N -0.301 119.369 119.950 -0.467 0.000 2.561 181 F HA 0.707 5.235 4.527 0.001 0.000 0.321 181 F C -0.242 175.453 175.800 -0.175 0.000 1.065 181 F CA -1.313 56.425 58.000 -0.436 0.000 0.934 181 F CB 1.321 39.699 39.000 -1.036 0.000 1.215 181 F HN 0.399 nan 8.300 nan 0.000 0.471 182 E N 2.483 122.827 120.200 0.241 0.000 2.229 182 E HA 0.291 4.641 4.350 0.001 0.000 0.283 182 E C -0.539 176.255 176.600 0.322 0.000 1.030 182 E CA -0.343 56.182 56.400 0.208 0.000 0.836 182 E CB 0.659 30.501 29.700 0.238 0.000 1.068 182 E HN 0.658 nan 8.360 nan 0.000 0.401 183 R N 3.586 124.215 120.500 0.215 0.000 2.585 183 R HA -0.014 4.327 4.340 0.001 0.000 0.275 183 R C 0.952 177.379 176.300 0.212 0.000 1.018 183 R CA -0.226 56.024 56.100 0.249 0.000 1.072 183 R CB 0.346 30.719 30.300 0.121 0.000 0.953 183 R HN 0.647 nan 8.270 nan 0.000 0.419 184 L N 3.462 124.807 121.223 0.203 0.000 2.072 184 L HA -0.158 4.183 4.340 0.001 0.000 0.205 184 L C 1.918 178.835 176.870 0.079 0.000 1.079 184 L CA 1.753 56.680 54.840 0.144 0.000 0.752 184 L CB -0.317 41.784 42.059 0.069 0.000 0.906 184 L HN 0.622 nan 8.230 nan 0.000 0.436 185 Q N 0.104 119.936 119.800 0.053 0.000 2.045 185 Q HA -0.189 4.151 4.340 0.001 0.000 0.206 185 Q C -0.477 175.529 176.000 0.010 0.000 0.991 185 Q CA 2.515 58.330 55.803 0.019 0.000 0.851 185 Q CB -1.338 27.409 28.738 0.015 0.000 0.911 185 Q HN 0.486 nan 8.270 nan 0.000 0.418 186 P HA -0.143 nan 4.420 nan 0.000 0.220 186 P C 1.061 178.343 177.300 -0.030 0.000 1.148 186 P CA 1.255 64.350 63.100 -0.009 0.000 0.803 186 P CB -0.111 31.592 31.700 0.005 0.000 0.782 187 I N -0.788 119.800 120.570 0.031 0.000 2.286 187 I HA -0.187 3.984 4.170 0.001 0.000 0.245 187 I C 2.628 178.759 176.117 0.024 0.000 1.104 187 I CA 1.068 62.406 61.300 0.064 0.000 1.397 187 I CB -0.730 37.387 38.000 0.196 0.000 1.072 187 I HN -0.152 nan 8.210 nan 0.000 0.417 188 L N 0.675 121.907 121.223 0.014 0.000 2.017 188 L HA -0.210 4.131 4.340 0.001 0.000 0.208 188 L C 2.862 179.693 176.870 -0.065 0.000 1.073 188 L CA 1.933 56.758 54.840 -0.025 0.000 0.745 188 L CB -0.753 41.288 42.059 -0.030 0.000 0.894 188 L HN 0.372 nan 8.230 nan 0.000 0.432 189 S N -0.878 114.780 115.700 -0.070 0.000 2.387 189 S HA -0.243 4.227 4.470 0.001 0.000 0.226 189 S C 1.896 176.416 174.600 -0.132 0.000 1.026 189 S CA 0.988 59.138 58.200 -0.083 0.000 0.972 189 S CB -0.358 62.804 63.200 -0.063 0.000 0.814 189 S HN 0.392 nan 8.310 nan 0.000 0.477 190 Q N 0.936 120.604 119.800 -0.221 0.000 2.096 190 Q HA -0.117 4.224 4.340 0.001 0.000 0.204 190 Q C 0.944 176.674 176.000 -0.449 0.000 0.982 190 Q CA 1.816 57.372 55.803 -0.412 0.000 0.850 190 Q CB -0.410 27.916 28.738 -0.687 0.000 0.901 190 Q HN 0.846 nan 8.270 nan 0.000 0.422 191 Y N -1.550 118.706 120.300 -0.075 0.000 2.555 191 Y HA 0.361 4.913 4.550 0.002 0.000 0.259 191 Y C 1.023 176.773 175.900 -0.250 0.000 1.179 191 Y CA -0.345 57.655 58.100 -0.166 0.000 1.230 191 Y CB 0.997 39.247 38.460 -0.349 0.000 1.146 191 Y HN 0.230 nan 8.280 nan 0.000 0.526 192 G N 1.740 110.496 108.800 -0.073 0.000 2.273 192 G HA2 -0.295 3.666 3.960 0.001 0.000 0.280 192 G HA3 -0.295 3.666 3.960 0.001 0.000 0.280 192 G C -0.306 174.502 174.900 -0.153 0.000 1.047 192 G CA 0.045 45.089 45.100 -0.094 0.000 0.869 192 G HN 0.318 nan 8.290 nan 0.000 0.502 193 L N -0.121 120.997 121.223 -0.175 0.000 2.343 193 L HA 0.694 5.035 4.340 0.001 0.000 0.275 193 L C 0.533 177.333 176.870 -0.116 0.000 1.056 193 L CA -0.729 53.988 54.840 -0.205 0.000 0.804 193 L CB 1.944 43.855 42.059 -0.248 0.000 1.203 193 L HN 0.114 nan 8.230 nan 0.000 0.440 194 S N 2.140 117.780 115.700 -0.100 0.000 2.473 194 S HA 0.464 4.934 4.470 0.001 0.000 0.307 194 S C -0.563 174.009 174.600 -0.047 0.000 1.094 194 S CA -0.541 57.620 58.200 -0.064 0.000 1.070 194 S CB 1.639 64.807 63.200 -0.053 0.000 1.019 194 S HN 0.333 nan 8.310 nan 0.000 0.480 195 L N 4.532 125.728 121.223 -0.046 0.000 2.416 195 L HA 0.322 4.662 4.340 0.001 0.000 0.272 195 L C -0.520 176.339 176.870 -0.018 0.000 1.161 195 L CA 0.273 55.091 54.840 -0.037 0.000 0.845 195 L CB 0.589 42.594 42.059 -0.091 0.000 1.119 195 L HN 0.428 nan 8.230 nan 0.000 0.464 196 V N 4.857 124.779 119.914 0.012 0.000 2.455 196 V HA 0.388 4.508 4.120 0.001 0.000 0.273 196 V C 0.527 176.627 176.094 0.010 0.000 1.045 196 V CA 0.018 62.326 62.300 0.014 0.000 0.976 196 V CB 0.669 32.511 31.823 0.033 0.000 0.993 196 V HN 0.996 nan 8.190 nan 0.000 0.475 197 T N 2.272 116.824 114.554 -0.004 0.000 2.926 197 T HA 0.927 5.277 4.350 0.001 0.000 0.289 197 T C -0.048 174.648 174.700 -0.007 0.000 1.054 197 T CA -0.264 61.833 62.100 -0.006 0.000 1.015 197 T CB 2.262 71.120 68.868 -0.017 0.000 1.167 197 T HN 0.888 nan 8.240 nan 0.000 0.526 198 G N 0.000 108.797 108.800 -0.005 0.000 5.446 198 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 198 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 198 G CA 0.000 45.094 45.100 -0.009 0.000 0.502 198 G HN 0.000 nan 8.290 nan 0.000 0.925