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 1kiu_1_O DATA FIRST_RESID 1 DATA SEQUENCE GVALGATRVI YPAGQKQVQL AVTNNDENST YLIQSWVENA DGVKDGRFIV DATA SEQUENCE TPPLFAMKGK KENTLRILDA TNNQLPQDRE SLFWMNVKAI PSMDKSKLTE DATA SEQUENCE NTLQLAIISR IKLYYRPAKL ALPPDQAAEK LRFRRSANSL TLINPTPYYL DATA SEQUENCE TVTELNAGTR VLENALVPPM GESTVKLPSD AGSNITYRTI NDYGALTPKM DATA SEQUENCE TGVME 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.846 174.900 -0.090 0.000 0.946 1 G CA 0.000 45.067 45.100 -0.055 0.000 0.502 2 V N 1.378 121.234 119.914 -0.097 0.000 2.313 2 V HA 0.754 4.873 4.120 -0.000 0.000 0.278 2 V C 0.472 176.526 176.094 -0.066 0.000 1.017 2 V CA -0.185 62.052 62.300 -0.105 0.000 0.823 2 V CB 1.267 33.009 31.823 -0.135 0.000 1.010 2 V HN 1.397 nan 8.190 nan 0.000 0.443 3 A N 5.959 128.748 122.820 -0.051 0.000 2.943 3 A HA 0.590 4.910 4.320 -0.000 0.000 0.327 3 A C -0.336 177.232 177.584 -0.028 0.000 1.141 3 A CA -0.474 51.543 52.037 -0.034 0.000 0.773 3 A CB 0.244 19.230 19.000 -0.024 0.000 1.143 3 A HN 0.796 nan 8.150 nan 0.000 0.463 4 L N 1.571 122.775 121.223 -0.032 0.000 2.667 4 L HA -0.070 4.270 4.340 -0.000 0.000 0.278 4 L C 1.831 178.691 176.870 -0.016 0.000 1.217 4 L CA 0.532 55.357 54.840 -0.026 0.000 0.935 4 L CB 0.622 42.663 42.059 -0.031 0.000 1.193 4 L HN 0.821 nan 8.230 nan 0.000 0.493 5 G N 3.348 112.141 108.800 -0.012 0.000 2.499 5 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.221 5 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.221 5 G C 0.591 175.487 174.900 -0.007 0.000 1.109 5 G CA 0.754 45.848 45.100 -0.009 0.000 0.749 5 G HN 0.723 nan 8.290 nan 0.000 0.568 6 A N -0.653 122.163 122.820 -0.007 0.000 2.356 6 A HA 0.625 4.945 4.320 -0.000 0.000 0.310 6 A C 0.763 178.343 177.584 -0.006 0.000 1.075 6 A CA 0.307 52.341 52.037 -0.004 0.000 0.746 6 A CB 1.342 20.339 19.000 -0.005 0.000 1.221 6 A HN 0.299 nan 8.150 nan 0.000 0.443 7 T N -1.255 113.298 114.554 -0.002 0.000 3.023 7 T HA 0.301 4.651 4.350 -0.000 0.000 0.253 7 T C 0.365 175.060 174.700 -0.008 0.000 1.038 7 T CA 0.020 62.121 62.100 0.002 0.000 0.962 7 T CB -0.235 68.638 68.868 0.008 0.000 1.018 7 T HN 0.911 nan 8.240 nan 0.000 0.521 8 R N 0.216 120.696 120.500 -0.033 0.000 2.792 8 R HA 0.563 4.903 4.340 -0.000 0.000 0.285 8 R C -2.196 174.048 176.300 -0.093 0.000 1.207 8 R CA -0.672 55.370 56.100 -0.097 0.000 1.091 8 R CB 0.582 30.798 30.300 -0.140 0.000 1.263 8 R HN 0.040 nan 8.270 nan 0.000 0.403 9 V N 3.976 123.836 119.914 -0.091 0.000 2.630 9 V HA 0.522 4.642 4.120 -0.000 0.000 0.305 9 V C 0.216 176.295 176.094 -0.025 0.000 1.046 9 V CA -1.012 61.266 62.300 -0.036 0.000 0.934 9 V CB 2.023 33.844 31.823 -0.004 0.000 1.003 9 V HN 0.612 nan 8.190 nan 0.000 0.451 10 I N 3.292 123.883 120.570 0.035 0.000 2.355 10 I HA 0.302 4.472 4.170 -0.000 0.000 0.288 10 I C -0.835 175.372 176.117 0.149 0.000 0.999 10 I CA -0.584 60.778 61.300 0.103 0.000 1.163 10 I CB 1.202 39.250 38.000 0.080 0.000 1.316 10 I HN 0.649 nan 8.210 nan 0.000 0.454 11 Y N 8.968 129.316 120.300 0.081 0.000 2.404 11 Y HA 0.407 4.957 4.550 -0.000 0.000 0.344 11 Y C -2.215 173.718 175.900 0.056 0.000 0.970 11 Y CA -1.985 56.162 58.100 0.078 0.000 1.180 11 Y CB 1.052 39.616 38.460 0.173 0.000 1.138 11 Y HN 0.433 nan 8.280 nan 0.000 0.510 12 P HA 0.180 nan 4.420 nan 0.000 0.274 12 P C -1.217 175.968 177.300 -0.193 0.000 1.260 12 P CA -0.150 62.833 63.100 -0.195 0.000 0.793 12 P CB 0.675 32.258 31.700 -0.196 0.000 1.048 13 A N 0.380 123.125 122.820 -0.125 0.000 2.295 13 A HA 0.559 4.878 4.320 -0.000 0.000 0.318 13 A C 1.083 178.678 177.584 0.019 0.000 1.134 13 A CA 0.089 52.108 52.037 -0.029 0.000 0.827 13 A CB -0.600 18.351 19.000 -0.083 0.000 1.136 13 A HN 0.797 nan 8.150 nan 0.000 0.493 14 G N 0.135 109.006 108.800 0.118 0.000 2.179 14 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.257 14 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.257 14 G C 0.191 175.117 174.900 0.042 0.000 1.010 14 G CA 0.579 45.730 45.100 0.084 0.000 0.736 14 G HN 0.762 nan 8.290 nan 0.000 0.513 15 Q N -0.666 119.138 119.800 0.006 0.000 2.214 15 Q HA 0.479 4.819 4.340 -0.000 0.000 0.251 15 Q C 1.156 177.184 176.000 0.046 0.000 0.936 15 Q CA -0.286 55.463 55.803 -0.090 0.000 0.894 15 Q CB 1.717 30.224 28.738 -0.385 0.000 1.252 15 Q HN 0.442 nan 8.270 nan 0.000 0.448 16 K N 1.242 121.664 120.400 0.037 0.000 2.118 16 K HA 0.010 4.330 4.320 -0.000 0.000 0.214 16 K C 0.100 176.783 176.600 0.139 0.000 1.023 16 K CA 0.603 56.953 56.287 0.106 0.000 0.948 16 K CB 0.372 32.908 32.500 0.060 0.000 0.851 16 K HN 0.658 nan 8.250 nan 0.000 0.455 17 Q N 0.501 120.338 119.800 0.062 0.000 2.345 17 Q HA 0.498 4.838 4.340 -0.000 0.000 0.268 17 Q C -1.287 174.724 176.000 0.018 0.000 1.054 17 Q CA -1.001 54.839 55.803 0.062 0.000 0.835 17 Q CB 2.544 31.304 28.738 0.036 0.000 1.339 17 Q HN -0.005 nan 8.270 nan 0.000 0.447 18 V N 2.631 122.571 119.914 0.043 0.000 2.340 18 V HA 0.172 4.292 4.120 -0.000 0.000 0.277 18 V C -0.288 175.808 176.094 0.003 0.000 1.017 18 V CA -0.641 61.664 62.300 0.009 0.000 0.820 18 V CB 0.999 32.856 31.823 0.058 0.000 1.028 18 V HN 0.787 nan 8.190 nan 0.000 0.436 19 Q N 2.869 122.667 119.800 -0.004 0.000 2.524 19 Q HA 0.523 4.863 4.340 -0.000 0.000 0.246 19 Q C -0.764 175.234 176.000 -0.004 0.000 1.063 19 Q CA -0.132 55.670 55.803 -0.002 0.000 0.945 19 Q CB 1.117 29.852 28.738 -0.004 0.000 1.292 19 Q HN 0.479 nan 8.270 nan 0.000 0.518 20 L N -0.304 120.919 121.223 0.001 0.000 2.666 20 L HA 0.502 4.842 4.340 -0.000 0.000 0.259 20 L C -1.727 175.149 176.870 0.010 0.000 0.919 20 L CA -0.141 54.699 54.840 0.000 0.000 0.927 20 L CB 1.393 43.449 42.059 -0.006 0.000 1.423 20 L HN 0.698 nan 8.230 nan 0.000 0.426 21 A N 3.586 126.409 122.820 0.005 0.000 2.351 21 A HA 0.736 5.055 4.320 -0.000 0.000 0.257 21 A C -0.742 176.856 177.584 0.022 0.000 1.087 21 A CA -0.187 51.857 52.037 0.012 0.000 0.798 21 A CB 0.757 19.758 19.000 0.001 0.000 1.033 21 A HN 0.929 nan 8.150 nan 0.000 0.488 22 V N 2.315 122.256 119.914 0.044 0.000 2.462 22 V HA 0.355 4.475 4.120 -0.000 0.000 0.288 22 V C -0.021 176.106 176.094 0.055 0.000 1.020 22 V CA -0.427 61.907 62.300 0.056 0.000 0.857 22 V CB 1.154 33.051 31.823 0.123 0.000 1.013 22 V HN 0.992 nan 8.190 nan 0.000 0.431 23 T N 3.006 117.574 114.554 0.022 0.000 2.944 23 T HA 0.435 4.785 4.350 -0.000 0.000 0.284 23 T C -0.199 174.505 174.700 0.006 0.000 1.010 23 T CA -0.514 61.596 62.100 0.018 0.000 1.025 23 T CB 1.430 70.301 68.868 0.005 0.000 1.079 23 T HN 0.621 nan 8.240 nan 0.000 0.516 24 N N 0.735 119.444 118.700 0.016 0.000 2.573 24 N HA 0.238 4.978 4.740 -0.000 0.000 0.262 24 N C 0.244 175.761 175.510 0.012 0.000 1.029 24 N CA -0.442 52.608 53.050 0.000 0.000 0.882 24 N CB 0.693 39.211 38.487 0.052 0.000 1.204 24 N HN 0.472 nan 8.380 nan 0.000 0.519 25 N N 1.778 120.473 118.700 -0.009 0.000 2.573 25 N HA -0.073 4.667 4.740 -0.000 0.000 0.187 25 N C -0.762 174.762 175.510 0.024 0.000 1.107 25 N CA 0.582 53.635 53.050 0.005 0.000 0.918 25 N CB 0.113 38.596 38.487 -0.007 0.000 0.966 25 N HN 0.552 nan 8.380 nan 0.000 0.448 26 D N 1.237 121.662 120.400 0.042 0.000 2.338 26 D HA -0.030 4.610 4.640 -0.000 0.000 0.255 26 D C 0.861 177.218 176.300 0.094 0.000 1.237 26 D CA 0.033 54.088 54.000 0.091 0.000 0.883 26 D CB 0.998 41.913 40.800 0.192 0.000 1.087 26 D HN 0.235 nan 8.370 nan 0.000 0.485 27 E N 2.465 122.704 120.200 0.066 0.000 2.026 27 E HA -0.191 4.159 4.350 -0.000 0.000 0.206 27 E C 0.532 177.168 176.600 0.059 0.000 1.028 27 E CA 1.244 57.676 56.400 0.052 0.000 0.845 27 E CB -0.045 29.677 29.700 0.037 0.000 0.772 27 E HN 0.689 nan 8.360 nan 0.000 0.462 28 N N -0.338 118.396 118.700 0.057 0.000 2.448 28 N HA 0.341 5.081 4.740 -0.000 0.000 0.279 28 N C -1.276 174.255 175.510 0.036 0.000 1.025 28 N CA -0.337 52.739 53.050 0.043 0.000 0.898 28 N CB 1.665 40.165 38.487 0.022 0.000 1.303 28 N HN -0.005 nan 8.380 nan 0.000 0.495 29 S N 0.506 116.220 115.700 0.024 0.000 2.714 29 S HA 0.198 4.668 4.470 -0.000 0.000 0.297 29 S C -1.288 173.204 174.600 -0.181 0.000 0.993 29 S CA -0.948 57.190 58.200 -0.103 0.000 0.844 29 S CB 1.102 64.260 63.200 -0.071 0.000 1.043 29 S HN 0.412 nan 8.310 nan 0.000 0.457 30 T N 2.705 117.029 114.554 -0.383 0.000 2.823 30 T HA 0.707 5.057 4.350 -0.000 0.000 0.279 30 T C -1.588 172.790 174.700 -0.537 0.000 0.998 30 T CA -0.336 61.604 62.100 -0.266 0.000 0.994 30 T CB 0.470 69.270 68.868 -0.113 0.000 0.960 30 T HN 0.565 nan 8.240 nan 0.000 0.448 31 Y N 1.160 121.483 120.300 0.038 0.000 2.386 31 Y HA 0.386 4.936 4.550 -0.000 0.000 0.334 31 Y C 0.142 176.051 175.900 0.015 0.000 1.002 31 Y CA -1.248 56.866 58.100 0.023 0.000 1.068 31 Y CB 1.047 39.516 38.460 0.015 0.000 1.203 31 Y HN 0.461 nan 8.280 nan 0.000 0.443 32 L N 5.235 126.533 121.223 0.124 0.000 2.450 32 L HA 0.036 4.376 4.340 -0.000 0.000 0.256 32 L C -0.137 176.736 176.870 0.006 0.000 1.374 32 L CA -0.125 54.753 54.840 0.063 0.000 1.210 32 L CB -0.880 41.208 42.059 0.047 0.000 1.394 32 L HN 0.505 nan 8.230 nan 0.000 0.438 33 I N 1.595 122.121 120.570 -0.072 0.000 3.075 33 I HA -0.190 3.980 4.170 -0.000 0.000 0.320 33 I C 0.424 176.340 176.117 -0.335 0.000 1.211 33 I CA 1.090 62.208 61.300 -0.303 0.000 1.463 33 I CB -0.334 37.200 38.000 -0.777 0.000 1.308 33 I HN 0.657 nan 8.210 nan 0.000 0.553 34 Q N 4.479 124.160 119.800 -0.199 0.000 2.268 34 Q HA 0.469 4.808 4.340 -0.000 0.000 0.266 34 Q C -1.296 174.694 176.000 -0.017 0.000 1.006 34 Q CA -0.494 55.309 55.803 -0.000 0.000 0.824 34 Q CB 1.958 30.854 28.738 0.263 0.000 1.306 34 Q HN 0.823 nan 8.270 nan 0.000 0.424 35 S N 2.282 117.999 115.700 0.029 0.000 2.513 35 S HA 0.942 5.412 4.470 -0.000 0.000 0.299 35 S C -1.188 173.525 174.600 0.189 0.000 1.087 35 S CA -0.610 57.541 58.200 -0.082 0.000 1.012 35 S CB 1.070 64.219 63.200 -0.084 0.000 1.044 35 S HN 0.705 nan 8.310 nan 0.000 0.485 36 W N -0.314 120.997 121.300 0.017 0.000 3.161 36 W HA 0.681 5.340 4.660 -0.000 0.000 0.314 36 W C -2.675 173.895 176.519 0.084 0.000 1.245 36 W CA -1.151 56.221 57.345 0.045 0.000 1.191 36 W CB 0.152 29.635 29.460 0.040 0.000 1.392 36 W HN 0.527 nan 8.180 nan 0.000 0.568 37 V N 2.098 122.236 119.914 0.374 0.000 2.715 37 V HA 0.472 4.592 4.120 -0.000 0.000 0.310 37 V C 0.087 176.460 176.094 0.465 0.000 1.054 37 V CA -0.567 61.946 62.300 0.355 0.000 0.928 37 V CB 1.515 33.553 31.823 0.358 0.000 1.007 37 V HN 0.803 nan 8.190 nan 0.000 0.437 38 E N 2.367 122.830 120.200 0.440 0.000 3.651 38 E HA 0.410 4.760 4.350 -0.000 0.000 0.355 38 E C -0.377 176.354 176.600 0.219 0.000 0.603 38 E CA -0.423 56.180 56.400 0.338 0.000 1.746 38 E CB 0.466 30.362 29.700 0.327 0.000 2.323 38 E HN 0.783 nan 8.360 nan 0.000 0.497 39 N N -0.920 117.849 118.700 0.115 0.000 3.227 39 N HA 0.111 4.851 4.740 -0.000 0.000 0.241 39 N C 0.058 175.529 175.510 -0.066 0.000 1.480 39 N CA 0.283 53.167 53.050 -0.277 0.000 0.886 39 N CB 0.895 39.198 38.487 -0.307 0.000 1.406 39 N HN 0.272 nan 8.380 nan 0.000 0.514 40 A N 0.358 123.006 122.820 -0.287 0.000 1.958 40 A HA -0.165 4.155 4.320 -0.000 0.000 0.221 40 A C 0.731 178.423 177.584 0.181 0.000 1.178 40 A CA 2.292 54.297 52.037 -0.053 0.000 0.642 40 A CB -0.878 18.044 19.000 -0.130 0.000 0.816 40 A HN 0.739 nan 8.150 nan 0.000 0.453 41 D N -0.962 119.477 120.400 0.064 0.000 2.434 41 D HA 0.397 5.037 4.640 -0.000 0.000 0.232 41 D C 0.976 177.312 176.300 0.060 0.000 1.166 41 D CA 0.828 54.864 54.000 0.060 0.000 0.830 41 D CB -0.281 40.523 40.800 0.006 0.000 0.960 41 D HN 0.522 nan 8.370 nan 0.000 0.497 42 G N 0.545 109.430 108.800 0.142 0.000 2.366 42 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.299 42 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.299 42 G C 0.039 174.981 174.900 0.070 0.000 1.020 42 G CA 0.001 45.155 45.100 0.090 0.000 1.026 42 G HN 0.317 nan 8.290 nan 0.000 0.512 43 V N 0.891 120.846 119.914 0.069 0.000 2.409 43 V HA 0.470 4.590 4.120 -0.000 0.000 0.291 43 V C 0.663 176.797 176.094 0.067 0.000 1.020 43 V CA -0.553 61.772 62.300 0.041 0.000 0.848 43 V CB 1.708 33.532 31.823 0.001 0.000 0.990 43 V HN 0.721 nan 8.190 nan 0.000 0.430 44 K N 2.797 123.239 120.400 0.071 0.000 2.168 44 K HA 0.606 4.925 4.320 -0.000 0.000 0.258 44 K C -0.516 176.110 176.600 0.043 0.000 1.010 44 K CA 0.006 56.347 56.287 0.090 0.000 0.929 44 K CB 1.226 33.734 32.500 0.014 0.000 0.998 44 K HN 0.741 nan 8.250 nan 0.000 0.479 45 D N -0.124 120.316 120.400 0.065 0.000 2.010 45 D HA 0.130 4.770 4.640 -0.000 0.000 0.056 45 D C 0.515 176.851 176.300 0.060 0.000 1.444 45 D CA -0.124 53.900 54.000 0.040 0.000 0.983 45 D CB -0.186 40.629 40.800 0.025 0.000 2.961 45 D HN 0.626 nan 8.370 nan 0.000 0.194 46 G N -1.039 107.809 108.800 0.081 0.000 4.446 46 G HA2 0.050 4.010 3.960 -0.000 0.000 0.205 46 G HA3 0.050 4.010 3.960 -0.000 0.000 0.205 46 G C 0.426 175.381 174.900 0.091 0.000 0.820 46 G CA -0.453 44.701 45.100 0.090 0.000 0.792 46 G HN 0.071 nan 8.290 nan 0.000 0.525 47 R N 0.112 120.666 120.500 0.090 0.000 2.366 47 R HA 0.419 4.758 4.340 -0.000 0.000 0.201 47 R C -0.714 175.541 176.300 -0.075 0.000 1.057 47 R CA 0.424 56.527 56.100 0.005 0.000 1.086 47 R CB -0.353 29.983 30.300 0.060 0.000 0.914 47 R HN 0.161 nan 8.270 nan 0.000 0.476 48 F N -1.389 118.570 119.950 0.014 0.000 2.684 48 F HA 0.229 4.756 4.527 -0.000 0.000 0.329 48 F C -0.982 174.819 175.800 0.002 0.000 1.094 48 F CA -1.788 56.162 58.000 -0.083 0.000 1.116 48 F CB 0.515 39.409 39.000 -0.176 0.000 1.366 48 F HN -0.337 nan 8.300 nan 0.000 0.567 49 I N 3.533 124.212 120.570 0.181 0.000 2.577 49 I HA 0.687 4.857 4.170 -0.000 0.000 0.305 49 I C -0.408 175.741 176.117 0.053 0.000 0.986 49 I CA -0.937 60.432 61.300 0.115 0.000 1.189 49 I CB 1.768 39.827 38.000 0.098 0.000 1.355 49 I HN 0.204 nan 8.210 nan 0.000 0.476 50 V N 3.020 122.981 119.914 0.078 0.000 2.588 50 V HA 0.762 4.882 4.120 -0.000 0.000 0.304 50 V C -0.582 175.561 176.094 0.081 0.000 1.042 50 V CA -0.567 61.769 62.300 0.058 0.000 0.877 50 V CB 1.935 33.802 31.823 0.073 0.000 0.996 50 V HN 0.875 nan 8.190 nan 0.000 0.425 51 T N 2.534 117.134 114.554 0.076 0.000 3.071 51 T HA 0.526 4.876 4.350 -0.000 0.000 0.311 51 T C -3.194 171.574 174.700 0.112 0.000 1.042 51 T CA -1.868 60.291 62.100 0.098 0.000 1.028 51 T CB 2.380 71.293 68.868 0.075 0.000 1.068 51 T HN 0.461 nan 8.240 nan 0.000 0.451 52 P HA 0.214 nan 4.420 nan 0.000 0.271 52 P C -1.912 175.545 177.300 0.261 0.000 1.226 52 P CA -1.342 61.911 63.100 0.255 0.000 0.765 52 P CB 1.223 33.137 31.700 0.358 0.000 0.835 53 P HA -0.058 nan 4.420 nan 0.000 0.213 53 P C 0.417 177.742 177.300 0.042 0.000 1.170 53 P CA 1.277 64.447 63.100 0.116 0.000 0.893 53 P CB 0.517 32.285 31.700 0.113 0.000 0.784 54 L N -0.704 120.548 121.223 0.050 0.000 2.436 54 L HA 0.595 4.935 4.340 -0.000 0.000 0.268 54 L C -1.436 175.469 176.870 0.059 0.000 0.974 54 L CA -1.088 53.721 54.840 -0.052 0.000 0.826 54 L CB 1.485 43.553 42.059 0.016 0.000 1.291 54 L HN -0.079 nan 8.230 nan 0.000 0.406 55 F N 3.092 123.082 119.950 0.067 0.000 2.713 55 F HA 0.865 5.392 4.527 -0.000 0.000 0.311 55 F C -1.065 174.771 175.800 0.060 0.000 1.141 55 F CA -1.051 56.982 58.000 0.054 0.000 0.939 55 F CB 0.955 39.981 39.000 0.044 0.000 1.325 55 F HN 0.481 nan 8.300 nan 0.000 0.453 56 A N 2.232 125.290 122.820 0.397 0.000 2.276 56 A HA 0.661 4.980 4.320 -0.000 0.000 0.300 56 A C -0.482 177.307 177.584 0.341 0.000 1.235 56 A CA -0.513 51.690 52.037 0.276 0.000 0.867 56 A CB 0.392 19.483 19.000 0.151 0.000 1.137 56 A HN 0.894 nan 8.150 nan 0.000 0.527 57 M N 3.390 123.192 119.600 0.335 0.000 3.344 57 M HA 0.131 4.611 4.480 -0.000 0.000 0.224 57 M C 0.096 176.517 176.300 0.202 0.000 1.164 57 M CA -0.168 55.309 55.300 0.295 0.000 1.135 57 M CB -0.103 32.725 32.600 0.380 0.000 1.228 57 M HN 0.632 nan 8.290 nan 0.000 0.586 58 K N 0.859 121.338 120.400 0.131 0.000 2.580 58 K HA 0.031 4.351 4.320 -0.000 0.000 0.278 58 K C 1.032 177.685 176.600 0.087 0.000 0.960 58 K CA 1.497 57.833 56.287 0.081 0.000 0.988 58 K CB 0.269 32.798 32.500 0.047 0.000 0.887 58 K HN 0.734 nan 8.250 nan 0.000 0.509 59 G N 2.487 111.329 108.800 0.070 0.000 2.611 59 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.301 59 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.301 59 G C -0.322 174.645 174.900 0.111 0.000 1.233 59 G CA 1.032 46.176 45.100 0.074 0.000 0.993 59 G HN 0.655 nan 8.290 nan 0.000 0.553 60 K N 0.113 120.562 120.400 0.081 0.000 3.084 60 K HA 0.544 4.864 4.320 -0.000 0.000 0.210 60 K C 0.486 177.120 176.600 0.056 0.000 1.137 60 K CA -0.424 55.910 56.287 0.077 0.000 1.010 60 K CB 0.764 33.299 32.500 0.058 0.000 0.806 60 K HN 0.505 nan 8.250 nan 0.000 0.460 61 K N 1.064 121.500 120.400 0.060 0.000 2.188 61 K HA 0.043 4.363 4.320 -0.000 0.000 0.246 61 K C -0.239 176.380 176.600 0.032 0.000 1.026 61 K CA 0.034 56.341 56.287 0.034 0.000 0.871 61 K CB 0.389 32.901 32.500 0.021 0.000 1.042 61 K HN 0.252 nan 8.250 nan 0.000 0.509 62 E N 2.328 122.532 120.200 0.006 0.000 2.437 62 E HA 0.177 4.527 4.350 -0.000 0.000 0.238 62 E C -1.606 174.979 176.600 -0.025 0.000 0.969 62 E CA -0.585 55.818 56.400 0.005 0.000 0.759 62 E CB 0.227 29.926 29.700 -0.002 0.000 1.283 62 E HN 0.382 nan 8.360 nan 0.000 0.416 63 N N 1.980 120.664 118.700 -0.026 0.000 2.446 63 N HA 0.192 4.931 4.740 -0.000 0.000 0.265 63 N C 0.259 175.757 175.510 -0.020 0.000 0.975 63 N CA -0.392 52.587 53.050 -0.119 0.000 0.928 63 N CB 1.636 39.876 38.487 -0.412 0.000 1.160 63 N HN 0.386 nan 8.380 nan 0.000 0.495 64 T N 0.178 114.716 114.554 -0.027 0.000 2.895 64 T HA 0.418 4.768 4.350 -0.000 0.000 0.386 64 T C 0.229 174.967 174.700 0.064 0.000 1.112 64 T CA -0.113 61.997 62.100 0.017 0.000 1.070 64 T CB 0.217 69.082 68.868 -0.004 0.000 1.319 64 T HN 0.281 nan 8.240 nan 0.000 0.519 65 L N -1.533 119.724 121.223 0.056 0.000 2.720 65 L HA 0.638 4.978 4.340 -0.000 0.000 0.261 65 L C -0.976 175.916 176.870 0.037 0.000 1.046 65 L CA -1.418 53.469 54.840 0.079 0.000 0.886 65 L CB 2.358 44.472 42.059 0.091 0.000 1.493 65 L HN 0.573 nan 8.230 nan 0.000 0.407 66 R N 0.549 121.071 120.500 0.035 0.000 2.686 66 R HA 0.634 4.974 4.340 -0.000 0.000 0.283 66 R C -1.087 175.207 176.300 -0.010 0.000 0.978 66 R CA -0.383 55.726 56.100 0.015 0.000 0.897 66 R CB 2.059 32.373 30.300 0.024 0.000 1.192 66 R HN 0.419 nan 8.270 nan 0.000 0.457 67 I N 4.662 125.212 120.570 -0.034 0.000 2.316 67 I HA 0.202 4.372 4.170 -0.000 0.000 0.286 67 I C -0.228 175.836 176.117 -0.088 0.000 1.107 67 I CA -0.206 61.009 61.300 -0.141 0.000 1.219 67 I CB 0.117 37.981 38.000 -0.227 0.000 1.455 67 I HN 0.315 nan 8.210 nan 0.000 0.498 68 L N 3.990 125.186 121.223 -0.044 0.000 2.479 68 L HA 0.408 4.748 4.340 -0.000 0.000 0.248 68 L C -0.004 176.916 176.870 0.083 0.000 1.205 68 L CA -0.172 54.696 54.840 0.047 0.000 0.817 68 L CB 0.445 42.541 42.059 0.061 0.000 1.162 68 L HN 0.413 nan 8.230 nan 0.000 0.486 69 D N -1.129 119.377 120.400 0.178 0.000 2.896 69 D HA 0.509 5.149 4.640 -0.000 0.000 0.241 69 D C -0.277 176.112 176.300 0.147 0.000 1.188 69 D CA -0.342 53.809 54.000 0.250 0.000 0.879 69 D CB 2.215 43.223 40.800 0.346 0.000 1.553 69 D HN 0.507 nan 8.370 nan 0.000 0.515 70 A N 2.840 125.726 122.820 0.110 0.000 2.259 70 A HA 0.201 4.521 4.320 -0.000 0.000 0.213 70 A C 1.250 178.853 177.584 0.032 0.000 1.209 70 A CA 0.221 52.298 52.037 0.067 0.000 0.910 70 A CB 0.031 19.069 19.000 0.063 0.000 0.946 70 A HN 0.503 nan 8.150 nan 0.000 0.497 71 T N 0.126 114.680 114.554 -0.001 0.000 2.589 71 T HA -0.026 4.324 4.350 -0.000 0.000 0.342 71 T C 0.670 175.358 174.700 -0.019 0.000 1.044 71 T CA 0.610 62.685 62.100 -0.042 0.000 1.020 71 T CB -0.044 68.742 68.868 -0.136 0.000 1.070 71 T HN 0.480 nan 8.240 nan 0.000 0.524 72 N N 1.173 119.856 118.700 -0.029 0.000 2.273 72 N HA 0.147 4.887 4.740 -0.000 0.000 0.231 72 N C -0.208 175.300 175.510 -0.005 0.000 1.134 72 N CA -0.216 52.830 53.050 -0.007 0.000 0.856 72 N CB 0.051 38.535 38.487 -0.005 0.000 1.068 72 N HN 0.574 nan 8.380 nan 0.000 0.510 73 N N 0.537 119.221 118.700 -0.026 0.000 2.828 73 N HA -0.200 4.540 4.740 -0.000 0.000 0.248 73 N C -0.586 174.918 175.510 -0.010 0.000 1.044 73 N CA 0.695 53.744 53.050 -0.003 0.000 0.851 73 N CB -1.183 37.345 38.487 0.067 0.000 1.136 73 N HN 0.450 nan 8.380 nan 0.000 0.572 74 Q N 0.292 120.067 119.800 -0.043 0.000 3.141 74 Q HA 0.220 4.560 4.340 -0.000 0.000 0.304 74 Q C -0.442 175.533 176.000 -0.042 0.000 1.305 74 Q CA 0.515 56.301 55.803 -0.028 0.000 0.929 74 Q CB -0.103 28.617 28.738 -0.030 0.000 1.701 74 Q HN 0.433 nan 8.270 nan 0.000 0.483 75 L N 0.148 121.362 121.223 -0.016 0.000 2.401 75 L HA 0.517 4.857 4.340 -0.000 0.000 0.266 75 L C -2.380 174.589 176.870 0.165 0.000 0.991 75 L CA -2.816 52.038 54.840 0.022 0.000 0.818 75 L CB 1.724 43.672 42.059 -0.183 0.000 1.321 75 L HN 0.028 nan 8.230 nan 0.000 0.413 76 P HA -0.088 nan 4.420 nan 0.000 0.263 76 P C -0.383 176.988 177.300 0.118 0.000 1.168 76 P CA 0.293 63.450 63.100 0.094 0.000 0.759 76 P CB 0.413 32.144 31.700 0.052 0.000 0.782 77 Q N 1.621 121.446 119.800 0.042 0.000 2.189 77 Q HA 0.013 4.353 4.340 -0.000 0.000 0.223 77 Q C 0.699 176.661 176.000 -0.064 0.000 0.828 77 Q CA 0.403 56.204 55.803 -0.004 0.000 0.967 77 Q CB 0.248 28.997 28.738 0.017 0.000 1.139 77 Q HN 0.580 nan 8.270 nan 0.000 0.497 78 D N 0.723 121.082 120.400 -0.067 0.000 2.277 78 D HA -0.052 4.588 4.640 -0.000 0.000 0.209 78 D C 0.990 177.194 176.300 -0.159 0.000 0.970 78 D CA 0.495 54.437 54.000 -0.096 0.000 0.874 78 D CB 0.286 41.042 40.800 -0.073 0.000 0.982 78 D HN 0.217 nan 8.370 nan 0.000 0.504 79 R N -0.516 119.886 120.500 -0.163 0.000 3.045 79 R HA 0.606 4.946 4.340 -0.000 0.000 0.245 79 R C -0.777 175.399 176.300 -0.208 0.000 1.333 79 R CA -0.928 55.026 56.100 -0.243 0.000 1.036 79 R CB 1.031 31.192 30.300 -0.231 0.000 1.340 79 R HN -0.202 nan 8.270 nan 0.000 0.488 80 E N 0.360 120.414 120.200 -0.244 0.000 2.283 80 E HA 0.292 4.641 4.350 -0.000 0.000 0.271 80 E C -0.892 175.758 176.600 0.083 0.000 1.031 80 E CA -0.738 55.605 56.400 -0.095 0.000 0.868 80 E CB 1.850 31.464 29.700 -0.143 0.000 1.094 80 E HN 0.361 nan 8.360 nan 0.000 0.401 81 S N 2.114 117.978 115.700 0.273 0.000 2.577 81 S HA 0.168 4.638 4.470 -0.000 0.000 0.294 81 S C -0.589 174.223 174.600 0.353 0.000 1.161 81 S CA -0.632 57.752 58.200 0.306 0.000 1.143 81 S CB 0.186 63.604 63.200 0.364 0.000 0.991 81 S HN 0.349 nan 8.310 nan 0.000 0.475 82 L N 4.279 125.580 121.223 0.131 0.000 2.593 82 L HA 0.245 4.585 4.340 -0.000 0.000 0.287 82 L C -0.982 175.801 176.870 -0.144 0.000 1.243 82 L CA 1.348 56.091 54.840 -0.162 0.000 0.890 82 L CB -0.248 41.439 42.059 -0.621 0.000 1.134 82 L HN 0.450 nan 8.230 nan 0.000 0.502 83 F N 3.157 122.908 119.950 -0.332 0.000 2.764 83 F HA 0.625 5.152 4.527 -0.000 0.000 0.347 83 F C -1.046 174.457 175.800 -0.494 0.000 1.151 83 F CA -0.470 57.396 58.000 -0.224 0.000 1.021 83 F CB 1.347 40.373 39.000 0.043 0.000 1.438 83 F HN 0.368 nan 8.300 nan 0.000 0.516 84 W N 1.873 123.348 121.300 0.291 0.000 2.968 84 W HA 0.656 5.316 4.660 -0.000 0.000 0.337 84 W C -1.175 175.413 176.519 0.115 0.000 1.060 84 W CA -0.425 57.011 57.345 0.153 0.000 1.240 84 W CB 1.647 31.157 29.460 0.083 0.000 1.370 84 W HN 0.016 nan 8.180 nan 0.000 0.459 85 M N 3.217 122.989 119.600 0.287 0.000 2.300 85 M HA 0.419 4.899 4.480 -0.000 0.000 0.348 85 M C -0.815 175.467 176.300 -0.029 0.000 1.151 85 M CA -0.420 54.924 55.300 0.074 0.000 1.046 85 M CB 1.401 34.009 32.600 0.014 0.000 1.647 85 M HN 0.370 nan 8.290 nan 0.000 0.451 86 N N 1.531 120.058 118.700 -0.287 0.000 2.500 86 N HA 0.383 5.122 4.740 -0.000 0.000 0.291 86 N C -1.567 173.560 175.510 -0.638 0.000 1.092 86 N CA -0.479 52.333 53.050 -0.396 0.000 0.890 86 N CB 2.192 40.456 38.487 -0.370 0.000 1.466 86 N HN 0.243 nan 8.380 nan 0.000 0.507 87 V N 2.033 121.714 119.914 -0.389 0.000 2.364 87 V HA 0.372 4.492 4.120 -0.000 0.000 0.272 87 V C 0.064 175.978 176.094 -0.299 0.000 1.036 87 V CA -0.397 61.689 62.300 -0.356 0.000 0.880 87 V CB 0.877 32.578 31.823 -0.203 0.000 0.991 87 V HN 0.542 nan 8.190 nan 0.000 0.460 88 K N 4.240 124.454 120.400 -0.310 0.000 2.535 88 K HA 0.668 4.988 4.320 -0.000 0.000 0.253 88 K C -0.286 176.283 176.600 -0.052 0.000 0.953 88 K CA -0.579 55.633 56.287 -0.125 0.000 0.863 88 K CB 1.479 33.989 32.500 0.017 0.000 1.111 88 K HN 0.726 nan 8.250 nan 0.000 0.431 89 A N 6.849 129.628 122.820 -0.068 0.000 3.015 89 A HA 0.277 4.597 4.320 -0.000 0.000 0.293 89 A C 0.212 177.872 177.584 0.127 0.000 1.572 89 A CA -0.618 51.411 52.037 -0.014 0.000 1.274 89 A CB -0.720 18.184 19.000 -0.160 0.000 1.156 89 A HN 0.847 nan 8.150 nan 0.000 0.562 90 I N 3.782 124.428 120.570 0.125 0.000 3.076 90 I HA -0.025 4.145 4.170 -0.000 0.000 0.287 90 I C -1.662 174.564 176.117 0.182 0.000 1.204 90 I CA -0.529 60.854 61.300 0.137 0.000 1.370 90 I CB 0.080 38.140 38.000 0.100 0.000 1.444 90 I HN 0.422 nan 8.210 nan 0.000 0.549 91 P HA 0.049 nan 4.420 nan 0.000 0.271 91 P C -0.452 176.860 177.300 0.021 0.000 1.226 91 P CA -0.165 63.031 63.100 0.159 0.000 0.765 91 P CB 0.809 32.644 31.700 0.225 0.000 0.835 92 S N 4.713 120.382 115.700 -0.053 0.000 2.510 92 S HA 0.133 4.603 4.470 -0.000 0.000 0.279 92 S C 0.777 175.347 174.600 -0.050 0.000 1.284 92 S CA -0.461 57.715 58.200 -0.040 0.000 1.059 92 S CB -0.008 63.163 63.200 -0.049 0.000 0.901 92 S HN 0.552 nan 8.310 nan 0.000 0.491 93 M N 3.815 123.401 119.600 -0.023 0.000 2.286 93 M HA -0.077 4.403 4.480 -0.000 0.000 0.365 93 M C -0.128 176.153 176.300 -0.031 0.000 1.443 93 M CA 0.193 55.481 55.300 -0.020 0.000 0.951 93 M CB 0.128 32.722 32.600 -0.009 0.000 1.961 93 M HN 0.594 nan 8.290 nan 0.000 0.468 94 D N 4.768 125.148 120.400 -0.033 0.000 2.058 94 D HA 0.110 4.750 4.640 -0.000 0.000 0.258 94 D C -0.483 175.803 176.300 -0.023 0.000 1.192 94 D CA 0.685 54.664 54.000 -0.035 0.000 0.967 94 D CB 0.332 41.113 40.800 -0.031 0.000 1.217 94 D HN 0.458 nan 8.370 nan 0.000 0.515 95 K N -0.999 119.389 120.400 -0.019 0.000 2.950 95 K HA 0.505 4.825 4.320 -0.000 0.000 0.199 95 K C -0.494 176.100 176.600 -0.010 0.000 1.144 95 K CA -0.330 55.949 56.287 -0.014 0.000 0.983 95 K CB 1.386 33.878 32.500 -0.014 0.000 1.187 95 K HN 0.229 nan 8.250 nan 0.000 0.595 96 S N 0.017 115.713 115.700 -0.008 0.000 2.455 96 S HA -0.045 4.424 4.470 -0.000 0.000 0.110 96 S C 0.426 175.024 174.600 -0.004 0.000 0.603 96 S CA -0.178 58.019 58.200 -0.006 0.000 1.510 96 S CB -0.185 63.012 63.200 -0.006 0.000 0.940 96 S HN 0.226 nan 8.310 nan 0.000 0.267 97 K N 2.694 123.091 120.400 -0.004 0.000 2.365 97 K HA 0.176 4.496 4.320 -0.000 0.000 0.199 97 K C 1.952 178.551 176.600 -0.002 0.000 1.045 97 K CA 0.546 56.832 56.287 -0.002 0.000 0.962 97 K CB -0.554 31.945 32.500 -0.001 0.000 0.759 97 K HN 0.510 nan 8.250 nan 0.000 0.469 98 L N 2.316 123.537 121.223 -0.003 0.000 2.137 98 L HA -0.161 4.179 4.340 -0.000 0.000 0.213 98 L C 1.212 178.081 176.870 -0.002 0.000 1.085 98 L CA 2.286 57.124 54.840 -0.003 0.000 0.760 98 L CB -1.188 40.868 42.059 -0.004 0.000 0.893 98 L HN 0.210 nan 8.230 nan 0.000 0.434 99 T N -2.555 111.998 114.554 -0.002 0.000 3.332 99 T HA 0.331 4.681 4.350 -0.000 0.000 0.246 99 T C 0.242 174.942 174.700 -0.000 0.000 0.943 99 T CA -0.452 61.647 62.100 -0.001 0.000 0.922 99 T CB 0.030 68.897 68.868 -0.001 0.000 1.086 99 T HN 0.517 nan 8.240 nan 0.000 0.590 100 E N 0.310 120.510 120.200 0.000 0.000 2.454 100 E HA 0.298 4.648 4.350 -0.000 0.000 0.279 100 E C -1.303 175.298 176.600 0.001 0.000 1.029 100 E CA -1.210 55.190 56.400 0.001 0.000 0.831 100 E CB 0.828 30.529 29.700 0.001 0.000 1.405 100 E HN 0.065 nan 8.360 nan 0.000 0.463 101 N N 1.589 120.290 118.700 0.002 0.000 2.895 101 N HA 0.073 4.812 4.740 -0.000 0.000 0.277 101 N C -0.520 174.992 175.510 0.004 0.000 1.185 101 N CA 0.068 53.120 53.050 0.002 0.000 1.106 101 N CB 0.112 38.600 38.487 0.002 0.000 1.422 101 N HN 0.388 nan 8.380 nan 0.000 0.521 102 T N -1.589 112.967 114.554 0.004 0.000 2.770 102 T HA 0.491 4.841 4.350 -0.000 0.000 0.281 102 T C -0.014 174.691 174.700 0.008 0.000 0.981 102 T CA -0.712 61.391 62.100 0.006 0.000 0.955 102 T CB 0.914 69.785 68.868 0.005 0.000 1.060 102 T HN 0.169 nan 8.240 nan 0.000 0.531 103 L N 0.534 121.764 121.223 0.010 0.000 2.628 103 L HA 0.385 4.724 4.340 -0.000 0.000 0.258 103 L C -0.824 176.057 176.870 0.019 0.000 1.027 103 L CA -0.212 54.636 54.840 0.013 0.000 0.910 103 L CB 1.520 43.586 42.059 0.012 0.000 1.157 103 L HN 0.867 nan 8.230 nan 0.000 0.452 104 Q N 3.518 123.331 119.800 0.022 0.000 2.314 104 Q HA 0.672 5.012 4.340 -0.000 0.000 0.259 104 Q C -1.094 174.931 176.000 0.041 0.000 0.951 104 Q CA -0.556 55.267 55.803 0.033 0.000 0.909 104 Q CB 1.332 30.089 28.738 0.031 0.000 1.236 104 Q HN 0.704 nan 8.270 nan 0.000 0.444 105 L N 1.415 122.668 121.223 0.050 0.000 2.431 105 L HA 0.756 5.095 4.340 -0.000 0.000 0.260 105 L C -0.117 176.794 176.870 0.069 0.000 1.098 105 L CA -0.883 53.986 54.840 0.048 0.000 0.800 105 L CB 1.263 43.343 42.059 0.035 0.000 1.210 105 L HN 0.683 nan 8.230 nan 0.000 0.465 106 A N 1.933 124.785 122.820 0.053 0.000 3.266 106 A HA 0.493 4.813 4.320 -0.000 0.000 0.310 106 A C -0.640 176.953 177.584 0.015 0.000 1.066 106 A CA -0.495 51.574 52.037 0.054 0.000 0.839 106 A CB -0.170 18.874 19.000 0.073 0.000 1.192 106 A HN 0.433 nan 8.150 nan 0.000 0.496 107 I N 1.884 122.447 120.570 -0.011 0.000 2.828 107 I HA -0.036 4.133 4.170 -0.000 0.000 0.292 107 I C 0.402 176.488 176.117 -0.052 0.000 1.206 107 I CA 1.175 62.456 61.300 -0.031 0.000 1.420 107 I CB -0.201 37.773 38.000 -0.044 0.000 1.368 107 I HN 0.444 nan 8.210 nan 0.000 0.556 108 I N 5.234 125.778 120.570 -0.043 0.000 2.822 108 I HA 0.533 4.703 4.170 -0.000 0.000 0.312 108 I C 0.108 176.181 176.117 -0.074 0.000 1.011 108 I CA -0.604 60.657 61.300 -0.065 0.000 1.105 108 I CB 1.778 39.756 38.000 -0.037 0.000 1.291 108 I HN 0.621 nan 8.210 nan 0.000 0.474 109 S N 3.259 118.900 115.700 -0.098 0.000 2.542 109 S HA 0.659 5.129 4.470 -0.000 0.000 0.293 109 S C -0.683 173.877 174.600 -0.067 0.000 1.089 109 S CA -0.963 57.193 58.200 -0.074 0.000 0.961 109 S CB 2.383 65.541 63.200 -0.070 0.000 1.062 109 S HN 0.659 nan 8.310 nan 0.000 0.483 110 R N 1.762 122.249 120.500 -0.022 0.000 2.435 110 R HA 0.579 4.918 4.340 -0.000 0.000 0.308 110 R C -0.774 175.630 176.300 0.173 0.000 0.975 110 R CA -0.642 55.483 56.100 0.041 0.000 0.867 110 R CB 0.635 30.884 30.300 -0.086 0.000 1.171 110 R HN 0.917 nan 8.270 nan 0.000 0.470 111 I N -0.249 120.461 120.570 0.234 0.000 2.982 111 I HA 0.563 4.733 4.170 -0.000 0.000 0.312 111 I C -0.600 175.648 176.117 0.218 0.000 1.041 111 I CA -1.272 60.146 61.300 0.196 0.000 1.053 111 I CB 1.870 39.906 38.000 0.060 0.000 1.248 111 I HN 0.191 nan 8.210 nan 0.000 0.471 112 K N 2.986 123.377 120.400 -0.015 0.000 2.227 112 K HA 0.430 4.750 4.320 -0.000 0.000 0.280 112 K C -1.049 175.426 176.600 -0.209 0.000 1.041 112 K CA -0.502 55.617 56.287 -0.281 0.000 0.905 112 K CB 2.000 34.237 32.500 -0.439 0.000 1.068 112 K HN 0.536 nan 8.250 nan 0.000 0.470 113 L N 4.987 126.155 121.223 -0.092 0.000 2.445 113 L HA 0.253 4.593 4.340 -0.000 0.000 0.252 113 L C -1.379 175.670 176.870 0.298 0.000 1.105 113 L CA -0.573 54.310 54.840 0.071 0.000 0.943 113 L CB 0.090 42.209 42.059 0.100 0.000 1.277 113 L HN 0.315 nan 8.230 nan 0.000 0.465 114 Y N 3.088 123.433 120.300 0.074 0.000 2.637 114 Y HA 0.066 4.616 4.550 -0.000 0.000 0.350 114 Y C -0.068 175.976 175.900 0.240 0.000 1.069 114 Y CA -0.532 57.658 58.100 0.150 0.000 1.397 114 Y CB -0.246 38.296 38.460 0.137 0.000 1.163 114 Y HN 0.501 nan 8.280 nan 0.000 0.527 115 Y N 5.256 125.731 120.300 0.293 0.000 2.620 115 Y HA 0.240 4.789 4.550 -0.000 0.000 0.352 115 Y C 0.333 176.351 175.900 0.197 0.000 1.140 115 Y CA -0.652 57.593 58.100 0.243 0.000 1.529 115 Y CB -0.043 38.446 38.460 0.049 0.000 1.321 115 Y HN 0.513 nan 8.280 nan 0.000 0.501 116 R N 7.775 128.212 120.500 -0.106 0.000 2.221 116 R HA 0.397 4.737 4.340 -0.000 0.000 0.327 116 R C -2.763 173.311 176.300 -0.378 0.000 1.033 116 R CA -2.038 53.943 56.100 -0.199 0.000 0.887 116 R CB 0.701 31.009 30.300 0.013 0.000 1.057 116 R HN 0.412 nan 8.270 nan 0.000 0.455 117 P HA -0.007 nan 4.420 nan 0.000 0.268 117 P C -1.128 176.068 177.300 -0.174 0.000 1.204 117 P CA 0.155 63.066 63.100 -0.315 0.000 0.768 117 P CB 1.082 32.644 31.700 -0.231 0.000 0.842 118 A N 3.454 126.201 122.820 -0.122 0.000 3.078 118 A HA 0.376 4.695 4.320 -0.000 0.000 0.279 118 A C 0.557 178.114 177.584 -0.045 0.000 1.594 118 A CA 0.283 52.280 52.037 -0.066 0.000 1.301 118 A CB -0.956 18.014 19.000 -0.051 0.000 1.162 118 A HN 0.421 nan 8.150 nan 0.000 0.585 119 K N 0.778 121.150 120.400 -0.047 0.000 3.460 119 K HA 0.189 4.509 4.320 -0.000 0.000 0.151 119 K C -1.517 175.060 176.600 -0.037 0.000 1.214 119 K CA 0.139 56.407 56.287 -0.033 0.000 0.746 119 K CB -0.728 31.753 32.500 -0.032 0.000 0.933 119 K HN 0.462 nan 8.250 nan 0.000 0.424 120 L N 0.906 122.113 121.223 -0.026 0.000 2.307 120 L HA 0.672 5.012 4.340 -0.000 0.000 0.284 120 L C 1.282 178.172 176.870 0.034 0.000 1.023 120 L CA -0.599 54.231 54.840 -0.017 0.000 0.810 120 L CB 1.719 43.755 42.059 -0.037 0.000 1.231 120 L HN 0.261 nan 8.230 nan 0.000 0.423 121 A N 3.661 126.499 122.820 0.030 0.000 1.824 121 A HA -0.035 4.285 4.320 -0.000 0.000 0.215 121 A C 0.841 178.466 177.584 0.068 0.000 1.244 121 A CA 0.591 52.651 52.037 0.038 0.000 0.604 121 A CB -0.414 18.600 19.000 0.024 0.000 0.900 121 A HN 0.550 nan 8.150 nan 0.000 0.455 122 L N 3.170 124.447 121.223 0.091 0.000 2.678 122 L HA 0.171 4.511 4.340 -0.000 0.000 0.276 122 L C -1.945 175.013 176.870 0.147 0.000 1.142 122 L CA -1.697 53.205 54.840 0.104 0.000 0.961 122 L CB -0.175 41.954 42.059 0.116 0.000 1.291 122 L HN 0.243 nan 8.230 nan 0.000 0.476 123 P HA 0.083 nan 4.420 nan 0.000 0.271 123 P C -2.278 174.880 177.300 -0.237 0.000 1.233 123 P CA -1.197 61.900 63.100 -0.005 0.000 0.789 123 P CB -0.080 31.611 31.700 -0.014 0.000 0.951 124 P HA -0.132 nan 4.420 nan 0.000 0.236 124 P C 0.273 177.370 177.300 -0.338 0.000 1.172 124 P CA 1.073 63.787 63.100 -0.644 0.000 0.759 124 P CB -0.020 31.409 31.700 -0.451 0.000 0.843 125 D N 0.034 120.313 120.400 -0.202 0.000 2.162 125 D HA -0.056 4.584 4.640 -0.000 0.000 0.205 125 D C 1.384 177.632 176.300 -0.086 0.000 0.964 125 D CA 1.178 55.109 54.000 -0.115 0.000 0.847 125 D CB -0.297 40.464 40.800 -0.064 0.000 0.988 125 D HN 0.241 nan 8.370 nan 0.000 0.480 126 Q N -0.500 119.250 119.800 -0.083 0.000 2.186 126 Q HA 0.480 4.820 4.340 -0.000 0.000 0.241 126 Q C 0.735 176.711 176.000 -0.040 0.000 0.849 126 Q CA -0.231 55.549 55.803 -0.039 0.000 1.053 126 Q CB 1.320 30.049 28.738 -0.014 0.000 1.146 126 Q HN 0.154 nan 8.270 nan 0.000 0.475 127 A N 0.426 123.183 122.820 -0.104 0.000 1.942 127 A HA 0.362 4.682 4.320 -0.000 0.000 0.209 127 A C 1.515 179.082 177.584 -0.028 0.000 1.214 127 A CA 0.600 52.586 52.037 -0.085 0.000 0.686 127 A CB 0.116 18.936 19.000 -0.299 0.000 0.871 127 A HN 0.290 nan 8.150 nan 0.000 0.460 128 A N 0.891 123.690 122.820 -0.035 0.000 3.117 128 A HA 0.455 4.775 4.320 -0.000 0.000 0.255 128 A C 0.447 178.109 177.584 0.130 0.000 1.583 128 A CA 0.467 52.528 52.037 0.041 0.000 1.234 128 A CB -0.956 18.065 19.000 0.035 0.000 1.076 128 A HN 0.634 nan 8.150 nan 0.000 0.653 129 E N -1.371 118.906 120.200 0.129 0.000 2.665 129 E HA 0.087 4.437 4.350 -0.000 0.000 0.165 129 E C 0.110 176.815 176.600 0.176 0.000 0.895 129 E CA -0.183 56.333 56.400 0.194 0.000 1.351 129 E CB -0.218 29.544 29.700 0.104 0.000 1.058 129 E HN 0.436 nan 8.360 nan 0.000 0.514 130 K N 0.858 121.328 120.400 0.118 0.000 2.374 130 K HA 0.234 4.554 4.320 -0.000 0.000 0.202 130 K C 0.310 176.949 176.600 0.066 0.000 1.040 130 K CA -0.499 55.841 56.287 0.088 0.000 1.085 130 K CB 0.738 33.266 32.500 0.047 0.000 0.873 130 K HN -0.035 nan 8.250 nan 0.000 0.539 131 L N 3.407 124.641 121.223 0.019 0.000 2.810 131 L HA -0.123 4.217 4.340 -0.000 0.000 0.279 131 L C -0.245 176.629 176.870 0.007 0.000 1.144 131 L CA 0.979 55.731 54.840 -0.147 0.000 0.998 131 L CB -0.208 41.538 42.059 -0.522 0.000 1.342 131 L HN 0.055 nan 8.230 nan 0.000 0.473 132 R N 4.646 125.106 120.500 -0.067 0.000 2.457 132 R HA 0.474 4.814 4.340 -0.000 0.000 0.284 132 R C -1.027 175.227 176.300 -0.076 0.000 1.024 132 R CA -0.634 55.510 56.100 0.073 0.000 1.025 132 R CB 0.941 31.262 30.300 0.036 0.000 1.063 132 R HN 0.358 nan 8.270 nan 0.000 0.493 133 F N 0.883 120.833 119.950 0.001 0.000 2.458 133 F HA 0.398 4.925 4.527 -0.000 0.000 0.336 133 F C 1.051 176.854 175.800 0.005 0.000 1.114 133 F CA -0.799 57.202 58.000 0.003 0.000 0.987 133 F CB 1.495 40.507 39.000 0.021 0.000 1.130 133 F HN 0.294 nan 8.300 nan 0.000 0.458 134 R N 2.664 123.236 120.500 0.120 0.000 2.776 134 R HA 0.197 4.537 4.340 -0.000 0.000 0.391 134 R C -0.286 176.059 176.300 0.076 0.000 1.116 134 R CA -0.745 55.401 56.100 0.077 0.000 1.056 134 R CB 0.129 30.445 30.300 0.025 0.000 1.369 134 R HN 0.805 nan 8.270 nan 0.000 0.590 135 R N 0.192 120.768 120.500 0.126 0.000 2.538 135 R HA 0.016 4.356 4.340 -0.000 0.000 0.273 135 R C -0.756 175.582 176.300 0.063 0.000 0.967 135 R CA 0.592 56.754 56.100 0.104 0.000 1.101 135 R CB 0.322 30.699 30.300 0.128 0.000 0.908 135 R HN -0.042 nan 8.270 nan 0.000 0.411 136 S N 2.127 117.855 115.700 0.047 0.000 2.618 136 S HA 0.620 5.090 4.470 -0.000 0.000 0.284 136 S C 1.287 175.906 174.600 0.031 0.000 1.102 136 S CA -0.477 57.743 58.200 0.033 0.000 0.984 136 S CB 0.765 63.980 63.200 0.024 0.000 1.280 136 S HN 0.780 nan 8.310 nan 0.000 0.525 137 A N 2.161 124.996 122.820 0.024 0.000 1.844 137 A HA -0.154 4.166 4.320 -0.000 0.000 0.214 137 A C 1.055 178.653 177.584 0.024 0.000 1.217 137 A CA 2.309 54.358 52.037 0.021 0.000 0.644 137 A CB -1.359 17.651 19.000 0.017 0.000 0.850 137 A HN 0.874 nan 8.150 nan 0.000 0.456 138 N N -1.180 117.533 118.700 0.022 0.000 2.453 138 N HA 0.357 5.097 4.740 -0.000 0.000 0.270 138 N C -0.656 174.870 175.510 0.027 0.000 1.195 138 N CA 0.261 53.325 53.050 0.024 0.000 0.902 138 N CB 0.744 39.243 38.487 0.019 0.000 1.186 138 N HN 0.176 nan 8.380 nan 0.000 0.510 139 S N -0.429 115.290 115.700 0.031 0.000 2.627 139 S HA 0.513 4.983 4.470 -0.000 0.000 0.283 139 S C -0.957 173.670 174.600 0.046 0.000 1.127 139 S CA -0.846 57.373 58.200 0.032 0.000 0.863 139 S CB 1.632 64.845 63.200 0.022 0.000 1.121 139 S HN 0.227 nan 8.310 nan 0.000 0.479 140 L N 2.214 123.464 121.223 0.045 0.000 2.529 140 L HA 0.296 4.636 4.340 -0.000 0.000 0.246 140 L C -0.518 176.358 176.870 0.010 0.000 1.394 140 L CA -0.202 54.677 54.840 0.066 0.000 0.906 140 L CB 0.875 42.995 42.059 0.101 0.000 1.170 140 L HN 0.668 nan 8.230 nan 0.000 0.501 141 T N 3.276 117.831 114.554 0.001 0.000 2.891 141 T HA 0.184 4.534 4.350 -0.000 0.000 0.258 141 T C 0.410 175.043 174.700 -0.112 0.000 0.942 141 T CA 0.173 62.249 62.100 -0.040 0.000 1.200 141 T CB -0.653 68.203 68.868 -0.019 0.000 0.922 141 T HN 0.246 nan 8.240 nan 0.000 0.585 142 L N 3.991 125.098 121.223 -0.194 0.000 2.326 142 L HA 0.611 4.951 4.340 -0.000 0.000 0.278 142 L C 0.235 176.944 176.870 -0.267 0.000 1.092 142 L CA -0.662 53.947 54.840 -0.385 0.000 0.810 142 L CB 0.850 42.638 42.059 -0.452 0.000 1.153 142 L HN 0.508 nan 8.230 nan 0.000 0.439 143 I N 2.845 123.245 120.570 -0.283 0.000 2.582 143 I HA 0.397 4.567 4.170 -0.000 0.000 0.292 143 I C -1.180 174.835 176.117 -0.170 0.000 1.066 143 I CA -0.410 60.784 61.300 -0.177 0.000 1.053 143 I CB 2.129 40.061 38.000 -0.114 0.000 1.241 143 I HN 0.684 nan 8.210 nan 0.000 0.421 144 N N 8.570 127.188 118.700 -0.137 0.000 2.399 144 N HA 0.545 5.285 4.740 -0.000 0.000 0.280 144 N C -2.483 172.972 175.510 -0.092 0.000 1.008 144 N CA -2.016 50.966 53.050 -0.113 0.000 0.894 144 N CB 2.576 40.993 38.487 -0.116 0.000 1.273 144 N HN 0.247 nan 8.380 nan 0.000 0.486 145 P HA 0.020 nan 4.420 nan 0.000 0.218 145 P C 0.115 177.387 177.300 -0.046 0.000 1.151 145 P CA 0.592 63.660 63.100 -0.052 0.000 0.850 145 P CB -0.368 31.315 31.700 -0.028 0.000 0.801 146 T N -0.205 114.349 114.554 0.000 0.000 2.906 146 T HA 0.015 4.364 4.350 -0.000 0.000 0.329 146 T C -1.506 173.179 174.700 -0.025 0.000 1.091 146 T CA -0.637 61.506 62.100 0.072 0.000 1.127 146 T CB -0.381 68.614 68.868 0.212 0.000 1.035 146 T HN 0.099 nan 8.240 nan 0.000 0.547 147 P HA 0.147 nan 4.420 nan 0.000 0.258 147 P C -0.916 176.014 177.300 -0.618 0.000 1.403 147 P CA 0.032 62.880 63.100 -0.420 0.000 0.826 147 P CB -0.419 30.993 31.700 -0.479 0.000 1.414 148 Y N -1.440 118.758 120.300 -0.170 0.000 2.524 148 Y HA 0.403 4.953 4.550 -0.000 0.000 0.344 148 Y C 0.383 176.174 175.900 -0.182 0.000 1.012 148 Y CA -1.522 56.502 58.100 -0.125 0.000 1.068 148 Y CB 0.592 39.062 38.460 0.016 0.000 1.249 148 Y HN -0.230 nan 8.280 nan 0.000 0.468 149 Y N 2.425 122.718 120.300 -0.012 0.000 2.627 149 Y HA 0.254 4.804 4.550 -0.000 0.000 0.347 149 Y C -0.013 175.976 175.900 0.149 0.000 1.099 149 Y CA -0.361 57.732 58.100 -0.012 0.000 1.408 149 Y CB -0.053 38.308 38.460 -0.164 0.000 1.247 149 Y HN 0.356 nan 8.280 nan 0.000 0.506 150 L N 4.146 125.479 121.223 0.184 0.000 2.574 150 L HA 0.029 4.369 4.340 -0.000 0.000 0.281 150 L C 0.507 177.452 176.870 0.126 0.000 1.212 150 L CA 0.001 54.917 54.840 0.125 0.000 1.082 150 L CB -0.896 41.178 42.059 0.026 0.000 1.362 150 L HN 0.546 nan 8.230 nan 0.000 0.451 151 T N 2.074 116.731 114.554 0.173 0.000 2.734 151 T HA 0.039 4.389 4.350 -0.000 0.000 0.269 151 T C 0.597 175.356 174.700 0.099 0.000 0.964 151 T CA -0.246 61.941 62.100 0.144 0.000 1.226 151 T CB 0.000 68.950 68.868 0.136 0.000 0.910 151 T HN 0.194 nan 8.240 nan 0.000 0.534 152 V N 5.176 125.133 119.914 0.072 0.000 2.397 152 V HA 0.170 4.290 4.120 -0.000 0.000 0.262 152 V C 0.989 177.138 176.094 0.091 0.000 1.047 152 V CA -0.172 62.163 62.300 0.059 0.000 1.003 152 V CB 0.439 32.260 31.823 -0.003 0.000 1.037 152 V HN 0.871 nan 8.190 nan 0.000 0.480 153 T N 3.926 118.550 114.554 0.117 0.000 2.867 153 T HA 0.383 4.733 4.350 -0.000 0.000 0.282 153 T C 0.271 175.040 174.700 0.116 0.000 1.000 153 T CA -0.296 61.866 62.100 0.104 0.000 1.042 153 T CB 0.496 69.418 68.868 0.090 0.000 0.973 153 T HN 0.933 nan 8.240 nan 0.000 0.465 154 E N 1.200 121.455 120.200 0.092 0.000 2.271 154 E HA -0.182 4.168 4.350 -0.000 0.000 0.223 154 E C -0.443 176.225 176.600 0.114 0.000 1.223 154 E CA -0.092 56.360 56.400 0.087 0.000 0.704 154 E CB -1.427 28.319 29.700 0.075 0.000 1.194 154 E HN 0.414 nan 8.360 nan 0.000 0.375 155 L N 1.817 123.112 121.223 0.120 0.000 2.583 155 L HA 0.031 4.371 4.340 -0.000 0.000 0.280 155 L C 0.098 177.046 176.870 0.131 0.000 1.261 155 L CA 0.597 55.527 54.840 0.150 0.000 1.164 155 L CB -0.344 41.789 42.059 0.122 0.000 1.402 155 L HN 0.145 nan 8.230 nan 0.000 0.443 156 N N 3.095 121.873 118.700 0.130 0.000 2.530 156 N HA 0.647 5.387 4.740 -0.000 0.000 0.283 156 N C -0.123 175.440 175.510 0.088 0.000 1.238 156 N CA 0.084 53.188 53.050 0.090 0.000 0.971 156 N CB 1.678 40.202 38.487 0.061 0.000 1.195 156 N HN 0.402 nan 8.380 nan 0.000 0.583 157 A N -1.013 121.837 122.820 0.052 0.000 2.585 157 A HA 0.506 4.826 4.320 -0.000 0.000 0.281 157 A C 0.886 178.474 177.584 0.006 0.000 0.945 157 A CA 0.271 52.323 52.037 0.026 0.000 1.031 157 A CB -0.570 18.449 19.000 0.032 0.000 1.221 157 A HN 0.812 nan 8.150 nan 0.000 0.496 158 G N -0.350 108.454 108.800 0.008 0.000 2.189 158 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.267 158 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.267 158 G C 0.884 175.787 174.900 0.004 0.000 0.975 158 G CA 1.951 47.050 45.100 -0.001 0.000 0.644 158 G HN 1.774 nan 8.290 nan 0.000 0.537 159 T N -3.621 110.940 114.554 0.012 0.000 3.550 159 T HA 0.406 4.756 4.350 -0.000 0.000 0.186 159 T C 0.508 175.220 174.700 0.020 0.000 0.864 159 T CA 0.530 62.638 62.100 0.013 0.000 0.981 159 T CB 0.664 69.538 68.868 0.010 0.000 1.099 159 T HN 0.427 nan 8.240 nan 0.000 0.308 160 R N 2.134 122.649 120.500 0.025 0.000 2.242 160 R HA 0.626 4.966 4.340 -0.000 0.000 0.334 160 R C -0.551 175.773 176.300 0.040 0.000 1.071 160 R CA -0.363 55.755 56.100 0.030 0.000 0.922 160 R CB 0.471 30.789 30.300 0.030 0.000 1.023 160 R HN 0.444 nan 8.270 nan 0.000 0.458 161 V N 6.758 126.695 119.914 0.038 0.000 2.649 161 V HA 0.339 4.458 4.120 -0.000 0.000 0.292 161 V C -0.100 176.022 176.094 0.047 0.000 1.055 161 V CA -0.064 62.264 62.300 0.046 0.000 1.023 161 V CB 0.524 32.371 31.823 0.040 0.000 0.992 161 V HN 0.727 nan 8.190 nan 0.000 0.480 162 L N 3.325 124.583 121.223 0.058 0.000 2.305 162 L HA 0.680 5.020 4.340 -0.000 0.000 0.261 162 L C -0.425 176.475 176.870 0.051 0.000 1.100 162 L CA -1.053 53.819 54.840 0.054 0.000 1.073 162 L CB 0.922 43.019 42.059 0.063 0.000 1.656 162 L HN 0.563 nan 8.230 nan 0.000 0.536 163 E N 0.774 121.002 120.200 0.046 0.000 2.301 163 E HA 0.156 4.506 4.350 -0.000 0.000 0.275 163 E C -1.024 175.606 176.600 0.049 0.000 1.030 163 E CA -0.370 56.056 56.400 0.043 0.000 0.852 163 E CB 0.636 30.356 29.700 0.035 0.000 1.060 163 E HN 0.279 nan 8.360 nan 0.000 0.401 164 N N 2.944 121.676 118.700 0.052 0.000 2.401 164 N HA 0.314 5.053 4.740 -0.000 0.000 0.255 164 N C -0.874 174.670 175.510 0.058 0.000 1.110 164 N CA -0.091 52.995 53.050 0.059 0.000 0.949 164 N CB 1.316 39.842 38.487 0.066 0.000 1.110 164 N HN 0.497 nan 8.380 nan 0.000 0.490 165 A N 1.712 124.561 122.820 0.049 0.000 2.281 165 A HA 0.525 4.845 4.320 -0.000 0.000 0.329 165 A C -0.097 177.531 177.584 0.074 0.000 1.122 165 A CA -0.660 51.408 52.037 0.053 0.000 0.850 165 A CB 0.741 19.757 19.000 0.028 0.000 1.207 165 A HN 0.549 nan 8.150 nan 0.000 0.495 166 L N 2.229 123.514 121.223 0.104 0.000 2.475 166 L HA 0.360 4.700 4.340 -0.000 0.000 0.253 166 L C -0.481 176.497 176.870 0.180 0.000 1.137 166 L CA -0.126 54.813 54.840 0.164 0.000 1.058 166 L CB -0.030 42.136 42.059 0.179 0.000 1.382 166 L HN 0.343 nan 8.230 nan 0.000 0.416 167 V N 6.308 126.276 119.914 0.090 0.000 2.441 167 V HA 0.075 4.195 4.120 -0.000 0.000 0.279 167 V C -1.548 174.555 176.094 0.015 0.000 0.990 167 V CA -0.877 61.432 62.300 0.014 0.000 1.116 167 V CB -0.808 30.968 31.823 -0.077 0.000 0.977 167 V HN 0.603 nan 8.190 nan 0.000 0.470 168 P HA 0.196 nan 4.420 nan 0.000 0.272 168 P C -2.731 174.297 177.300 -0.453 0.000 1.240 168 P CA -1.916 60.978 63.100 -0.345 0.000 0.791 168 P CB -0.011 31.616 31.700 -0.122 0.000 0.978 169 P HA 0.039 nan 4.420 nan 0.000 0.262 169 P C 0.862 178.002 177.300 -0.267 0.000 1.199 169 P CA 0.902 63.729 63.100 -0.455 0.000 0.763 169 P CB -0.234 31.145 31.700 -0.534 0.000 0.790 170 M N 0.263 119.754 119.600 -0.182 0.000 2.820 170 M HA -0.281 4.198 4.480 -0.000 0.000 0.153 170 M C 1.229 177.461 176.300 -0.112 0.000 0.690 170 M CA 2.040 57.265 55.300 -0.124 0.000 0.582 170 M CB -1.986 30.546 32.600 -0.114 0.000 2.135 170 M HN 0.570 nan 8.290 nan 0.000 0.263 171 G N 0.120 108.839 108.800 -0.134 0.000 2.608 171 G HA2 0.415 4.375 3.960 -0.000 0.000 0.212 171 G HA3 0.415 4.375 3.960 -0.000 0.000 0.212 171 G C -0.071 174.771 174.900 -0.097 0.000 1.572 171 G CA 0.674 45.713 45.100 -0.102 0.000 1.064 171 G HN 0.672 nan 8.290 nan 0.000 0.556 172 E N -4.037 116.115 120.200 -0.079 0.000 2.429 172 E HA 0.584 4.933 4.350 -0.000 0.000 0.277 172 E C -1.620 174.946 176.600 -0.056 0.000 1.130 172 E CA -0.918 55.432 56.400 -0.083 0.000 0.875 172 E CB 0.856 30.503 29.700 -0.089 0.000 1.443 172 E HN 0.447 nan 8.360 nan 0.000 0.444 173 S N -0.882 114.777 115.700 -0.067 0.000 2.611 173 S HA 0.767 5.237 4.470 -0.000 0.000 0.268 173 S C -1.326 173.239 174.600 -0.058 0.000 1.156 173 S CA -0.213 57.963 58.200 -0.040 0.000 0.817 173 S CB 1.697 64.892 63.200 -0.009 0.000 1.122 173 S HN 0.937 nan 8.310 nan 0.000 0.466 174 T N -1.982 112.554 114.554 -0.032 0.000 2.787 174 T HA 0.855 5.204 4.350 -0.000 0.000 0.297 174 T C -1.519 173.179 174.700 -0.003 0.000 1.221 174 T CA -0.714 61.369 62.100 -0.028 0.000 1.006 174 T CB 1.139 69.995 68.868 -0.020 0.000 1.328 174 T HN 0.519 nan 8.240 nan 0.000 0.509 175 V N 0.929 120.848 119.914 0.009 0.000 2.841 175 V HA 0.618 4.738 4.120 -0.000 0.000 0.310 175 V C -0.436 175.675 176.094 0.028 0.000 1.090 175 V CA -1.232 61.082 62.300 0.022 0.000 0.930 175 V CB 2.054 33.897 31.823 0.033 0.000 1.014 175 V HN 1.082 nan 8.190 nan 0.000 0.425 176 K N 3.443 123.858 120.400 0.026 0.000 2.319 176 K HA 0.060 4.380 4.320 -0.000 0.000 0.277 176 K C -0.642 175.977 176.600 0.032 0.000 1.111 176 K CA 0.121 56.423 56.287 0.026 0.000 1.093 176 K CB -0.351 32.162 32.500 0.021 0.000 0.910 176 K HN 0.525 nan 8.250 nan 0.000 0.452 177 L N 8.313 129.558 121.223 0.036 0.000 2.363 177 L HA 0.341 4.681 4.340 -0.000 0.000 0.286 177 L C -1.976 174.915 176.870 0.034 0.000 1.106 177 L CA -2.051 52.815 54.840 0.043 0.000 0.859 177 L CB 0.882 42.973 42.059 0.053 0.000 1.223 177 L HN 0.582 nan 8.230 nan 0.000 0.446 178 P HA -0.110 nan 4.420 nan 0.000 0.229 178 P C 0.598 177.912 177.300 0.023 0.000 1.147 178 P CA 1.029 64.144 63.100 0.025 0.000 0.766 178 P CB 0.093 31.807 31.700 0.024 0.000 0.775 179 S N -2.564 113.152 115.700 0.026 0.000 3.380 179 S HA -0.182 4.288 4.470 -0.000 0.000 0.300 179 S C 0.544 175.156 174.600 0.020 0.000 1.255 179 S CA 1.332 59.546 58.200 0.023 0.000 0.963 179 S CB -1.795 61.417 63.200 0.019 0.000 1.106 179 S HN 0.390 nan 8.310 nan 0.000 0.629 180 D N -0.204 120.209 120.400 0.021 0.000 2.469 180 D HA 0.484 5.124 4.640 -0.000 0.000 0.213 180 D C 1.311 177.622 176.300 0.019 0.000 1.135 180 D CA 0.566 54.577 54.000 0.018 0.000 0.834 180 D CB 0.009 40.819 40.800 0.017 0.000 1.009 180 D HN 0.511 nan 8.370 nan 0.000 0.507 181 A N 0.275 123.109 122.820 0.024 0.000 2.251 181 A HA 0.515 4.835 4.320 -0.000 0.000 0.209 181 A C 1.770 179.363 177.584 0.015 0.000 1.187 181 A CA 0.922 52.974 52.037 0.025 0.000 0.823 181 A CB -0.291 18.732 19.000 0.039 0.000 0.846 181 A HN 0.230 nan 8.150 nan 0.000 0.486 182 G N -0.520 108.287 108.800 0.012 0.000 2.846 182 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.317 182 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.317 182 G C 0.788 175.689 174.900 0.002 0.000 1.210 182 G CA 0.975 46.078 45.100 0.005 0.000 0.972 182 G HN 1.172 nan 8.290 nan 0.000 0.567 183 S N -0.455 115.239 115.700 -0.010 0.000 2.551 183 S HA 0.099 4.568 4.470 -0.000 0.000 0.236 183 S C 0.039 174.605 174.600 -0.057 0.000 0.915 183 S CA 0.453 58.638 58.200 -0.025 0.000 1.525 183 S CB 0.184 63.371 63.200 -0.021 0.000 1.256 183 S HN 0.983 nan 8.310 nan 0.000 0.641 184 N N 3.982 122.653 118.700 -0.048 0.000 2.394 184 N HA 0.014 4.754 4.740 -0.000 0.000 0.288 184 N C -0.195 175.255 175.510 -0.101 0.000 1.272 184 N CA 0.192 53.203 53.050 -0.065 0.000 1.004 184 N CB -0.235 38.228 38.487 -0.040 0.000 1.393 184 N HN 0.191 nan 8.380 nan 0.000 0.488 185 I N 3.079 123.539 120.570 -0.183 0.000 2.576 185 I HA 0.038 4.208 4.170 -0.000 0.000 0.288 185 I C 0.136 176.143 176.117 -0.184 0.000 1.126 185 I CA 0.501 61.606 61.300 -0.325 0.000 1.362 185 I CB -1.156 36.507 38.000 -0.562 0.000 1.419 185 I HN 0.406 nan 8.210 nan 0.000 0.533 186 T N 7.472 121.987 114.554 -0.065 0.000 2.971 186 T HA 0.649 4.999 4.350 -0.000 0.000 0.304 186 T C -0.730 174.046 174.700 0.126 0.000 1.038 186 T CA -0.515 61.561 62.100 -0.040 0.000 1.007 186 T CB 1.978 70.822 68.868 -0.041 0.000 1.055 186 T HN 0.497 nan 8.240 nan 0.000 0.451 187 Y N 0.285 120.626 120.300 0.068 0.000 2.744 187 Y HA 0.862 5.412 4.550 -0.000 0.000 0.330 187 Y C -1.323 174.622 175.900 0.076 0.000 1.263 187 Y CA -1.618 56.546 58.100 0.106 0.000 1.065 187 Y CB 1.373 39.953 38.460 0.199 0.000 1.306 187 Y HN 0.561 nan 8.280 nan 0.000 0.459 188 R N 0.184 120.914 120.500 0.384 0.000 2.680 188 R HA 0.677 5.017 4.340 -0.000 0.000 0.269 188 R C -1.584 174.880 176.300 0.273 0.000 1.026 188 R CA -0.633 55.610 56.100 0.238 0.000 0.889 188 R CB 2.380 32.745 30.300 0.109 0.000 1.241 188 R HN 1.017 nan 8.270 nan 0.000 0.463 189 T N -0.824 113.852 114.554 0.203 0.000 2.903 189 T HA 0.644 4.994 4.350 -0.000 0.000 0.299 189 T C -0.228 174.525 174.700 0.088 0.000 1.093 189 T CA -0.768 61.419 62.100 0.146 0.000 1.002 189 T CB 1.167 70.122 68.868 0.146 0.000 1.127 189 T HN 0.373 nan 8.240 nan 0.000 0.488 190 I N 3.010 123.623 120.570 0.072 0.000 2.566 190 I HA 0.444 4.614 4.170 -0.000 0.000 0.303 190 I C 0.319 176.442 176.117 0.011 0.000 0.983 190 I CA -0.973 60.351 61.300 0.040 0.000 1.235 190 I CB 1.450 39.474 38.000 0.041 0.000 1.386 190 I HN 0.892 nan 8.210 nan 0.000 0.494 191 N N 1.664 120.341 118.700 -0.038 0.000 2.989 191 N HA 0.295 5.035 4.740 -0.000 0.000 0.338 191 N C 0.053 175.463 175.510 -0.166 0.000 1.369 191 N CA -0.693 52.287 53.050 -0.118 0.000 0.794 191 N CB 0.265 38.628 38.487 -0.206 0.000 1.359 191 N HN 0.353 nan 8.380 nan 0.000 0.609 192 D N -0.847 119.382 120.400 -0.285 0.000 2.106 192 D HA -0.173 4.467 4.640 -0.000 0.000 0.191 192 D C 1.531 177.791 176.300 -0.067 0.000 0.997 192 D CA 1.863 55.721 54.000 -0.238 0.000 0.834 192 D CB -0.516 40.093 40.800 -0.320 0.000 0.956 192 D HN 0.461 nan 8.370 nan 0.000 0.448 193 Y N -0.165 120.116 120.300 -0.032 0.000 2.133 193 Y HA 0.208 4.758 4.550 -0.000 0.000 0.287 193 Y C 2.062 177.946 175.900 -0.026 0.000 1.134 193 Y CA 0.894 58.978 58.100 -0.026 0.000 1.133 193 Y CB -0.607 37.843 38.460 -0.018 0.000 0.987 193 Y HN 0.142 nan 8.280 nan 0.000 0.502 194 G N -1.024 107.845 108.800 0.115 0.000 2.321 194 G HA2 0.262 4.222 3.960 -0.000 0.000 0.177 194 G HA3 0.262 4.222 3.960 -0.000 0.000 0.177 194 G C -0.581 174.358 174.900 0.064 0.000 1.072 194 G CA -0.416 44.719 45.100 0.059 0.000 0.768 194 G HN 0.550 nan 8.290 nan 0.000 0.481 195 A N 0.528 123.385 122.820 0.062 0.000 2.342 195 A HA 0.860 5.180 4.320 -0.000 0.000 0.323 195 A C 0.356 177.963 177.584 0.039 0.000 1.125 195 A CA -0.653 51.419 52.037 0.059 0.000 0.785 195 A CB 0.980 20.033 19.000 0.089 0.000 1.221 195 A HN 0.740 nan 8.150 nan 0.000 0.463 196 L N 2.236 123.484 121.223 0.041 0.000 2.453 196 L HA 0.263 4.603 4.340 -0.000 0.000 0.272 196 L C 1.215 178.108 176.870 0.039 0.000 1.182 196 L CA -0.233 54.633 54.840 0.044 0.000 0.858 196 L CB 0.657 42.742 42.059 0.042 0.000 1.120 196 L HN 0.885 nan 8.230 nan 0.000 0.474 197 T N 0.772 115.355 114.554 0.049 0.000 2.904 197 T HA 0.396 4.745 4.350 -0.000 0.000 0.290 197 T C -2.199 172.511 174.700 0.017 0.000 1.018 197 T CA -1.761 60.362 62.100 0.038 0.000 1.075 197 T CB 1.123 70.031 68.868 0.067 0.000 0.986 197 T HN 0.393 nan 8.240 nan 0.000 0.523 198 P HA 0.091 nan 4.420 nan 0.000 0.270 198 P C -0.419 176.826 177.300 -0.092 0.000 1.227 198 P CA -0.394 62.684 63.100 -0.036 0.000 0.788 198 P CB 0.529 32.209 31.700 -0.034 0.000 0.926 199 K N 1.988 122.324 120.400 -0.106 0.000 2.360 199 K HA 0.083 4.403 4.320 -0.000 0.000 0.225 199 K C 1.034 177.482 176.600 -0.252 0.000 1.246 199 K CA 0.140 56.319 56.287 -0.181 0.000 1.198 199 K CB -0.752 31.679 32.500 -0.116 0.000 1.348 199 K HN 0.436 nan 8.250 nan 0.000 0.232 200 M N -0.058 119.326 119.600 -0.361 0.000 1.675 200 M HA 0.045 4.525 4.480 -0.000 0.000 0.143 200 M C 0.754 176.815 176.300 -0.397 0.000 1.189 200 M CA 0.461 55.574 55.300 -0.311 0.000 0.675 200 M CB 0.057 32.518 32.600 -0.231 0.000 0.986 200 M HN 0.144 nan 8.290 nan 0.000 0.353 201 T N -0.613 113.812 114.554 -0.216 0.000 2.932 201 T HA 0.515 4.864 4.350 -0.000 0.000 0.289 201 T C -0.077 174.720 174.700 0.162 0.000 1.039 201 T CA -0.801 61.234 62.100 -0.108 0.000 1.024 201 T CB 1.572 70.410 68.868 -0.051 0.000 1.090 201 T HN 0.743 nan 8.240 nan 0.000 0.496 202 G N 0.769 109.672 108.800 0.171 0.000 2.394 202 G HA2 0.411 4.371 3.960 -0.000 0.000 0.298 202 G HA3 0.411 4.371 3.960 -0.000 0.000 0.298 202 G C 0.226 175.297 174.900 0.285 0.000 1.087 202 G CA -0.468 44.875 45.100 0.405 0.000 1.035 202 G HN 0.686 nan 8.290 nan 0.000 0.420 203 V N 5.137 125.250 119.914 0.332 0.000 2.165 203 V HA -0.059 4.061 4.120 -0.000 0.000 0.233 203 V C 1.213 177.427 176.094 0.200 0.000 1.424 203 V CA -0.258 62.162 62.300 0.199 0.000 1.454 203 V CB -1.324 30.590 31.823 0.152 0.000 1.497 203 V HN 0.786 nan 8.190 nan 0.000 0.494 204 M N 2.989 122.702 119.600 0.189 0.000 2.185 204 M HA -0.030 4.450 4.480 -0.000 0.000 0.308 204 M C 1.070 177.437 176.300 0.113 0.000 0.967 204 M CA 0.730 56.133 55.300 0.171 0.000 1.027 204 M CB 0.192 32.851 32.600 0.098 0.000 1.463 204 M HN 0.799 nan 8.290 nan 0.000 0.431 205 E N 0.000 120.257 120.200 0.096 0.000 2.725 205 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 205 E CA 0.000 56.434 56.400 0.057 0.000 0.976 205 E CB 0.000 29.726 29.700 0.044 0.000 0.812 205 E HN 0.000 nan 8.360 nan 0.000 0.440