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 1l7i_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVQPGGSLRL ScAASGFTFT DYTMDWVRQA PGKGLEWVAD DATA SEQUENCE VPNSGGSIYN QRFKGRFTLS VDRSKNTLYL QLRAEDTAVY YcARNLGPYF DATA SEQUENCE DYWGQGTLVT VSSASTKGPS VFPLAPSSKS TSGGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYIcNVNH DATA SEQUENCE KPSNTKVDKK VEPKSC 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.575 176.600 -0.042 0.000 1.382 1 E CA 0.000 56.392 56.400 -0.014 0.000 0.976 1 E CB 0.000 29.700 29.700 0.000 0.000 0.812 2 V N 3.080 122.907 119.914 -0.145 0.000 2.439 2 V HA 0.410 4.522 4.120 -0.013 0.000 0.282 2 V C -0.373 175.480 176.094 -0.403 0.000 1.039 2 V CA -0.038 62.079 62.300 -0.306 0.000 0.913 2 V CB 1.108 32.527 31.823 -0.672 0.000 0.983 2 V HN 0.617 nan 8.190 nan 0.000 0.460 3 Q N 5.045 124.738 119.800 -0.179 0.000 2.377 3 Q HA 0.791 5.123 4.340 -0.013 0.000 0.279 3 Q C -1.959 174.112 176.000 0.117 0.000 1.049 3 Q CA -0.978 54.829 55.803 0.006 0.000 0.825 3 Q CB 2.674 31.448 28.738 0.060 0.000 1.401 3 Q HN 0.562 nan 8.270 nan 0.000 0.404 4 L N 1.958 123.319 121.223 0.229 0.000 2.404 4 L HA 0.621 4.953 4.340 -0.013 0.000 0.272 4 L C -1.151 175.789 176.870 0.117 0.000 0.980 4 L CA -1.090 53.850 54.840 0.167 0.000 0.836 4 L CB 2.281 44.458 42.059 0.197 0.000 1.238 4 L HN 0.510 nan 8.230 nan 0.000 0.408 5 V N 2.268 122.214 119.914 0.053 0.000 2.378 5 V HA 0.375 4.487 4.120 -0.013 0.000 0.288 5 V C -0.237 175.871 176.094 0.023 0.000 1.016 5 V CA -0.719 61.606 62.300 0.042 0.000 0.840 5 V CB 1.675 33.513 31.823 0.026 0.000 0.994 5 V HN 0.665 nan 8.190 nan 0.000 0.431 6 E N 2.674 122.903 120.200 0.047 0.000 2.250 6 E HA 0.818 5.160 4.350 -0.013 0.000 0.269 6 E C -0.141 176.496 176.600 0.062 0.000 1.018 6 E CA -0.333 56.118 56.400 0.085 0.000 0.873 6 E CB 1.817 31.609 29.700 0.153 0.000 1.134 6 E HN 0.889 nan 8.360 nan 0.000 0.403 7 S N -0.679 115.061 115.700 0.066 0.000 2.587 7 S HA 0.680 5.142 4.470 -0.013 0.000 0.269 7 S C 0.468 175.070 174.600 0.005 0.000 1.154 7 S CA -0.417 57.797 58.200 0.022 0.000 0.824 7 S CB 1.357 64.564 63.200 0.011 0.000 1.118 7 S HN 1.005 nan 8.310 nan 0.000 0.462 8 G N -0.264 108.521 108.800 -0.026 0.000 2.218 8 G HA2 0.064 4.016 3.960 -0.013 0.000 0.216 8 G HA3 0.064 4.016 3.960 -0.013 0.000 0.216 8 G C 0.736 175.579 174.900 -0.095 0.000 0.994 8 G CA 0.151 45.218 45.100 -0.055 0.000 0.637 8 G HN 1.675 nan 8.290 nan 0.000 0.505 9 G N -0.100 108.646 108.800 -0.090 0.000 2.636 9 G HA2 0.710 4.662 3.960 -0.013 0.000 0.246 9 G HA3 0.710 4.662 3.960 -0.013 0.000 0.246 9 G C 0.607 175.452 174.900 -0.093 0.000 1.216 9 G CA 1.032 46.067 45.100 -0.108 0.000 0.854 9 G HN 1.726 nan 8.290 nan 0.000 0.572 10 G N -1.006 107.738 108.800 -0.092 0.000 2.323 10 G HA2 0.475 4.427 3.960 -0.013 0.000 0.291 10 G HA3 0.475 4.427 3.960 -0.013 0.000 0.291 10 G C -1.677 173.183 174.900 -0.068 0.000 1.278 10 G CA -0.510 44.541 45.100 -0.083 0.000 0.860 10 G HN 1.191 nan 8.290 nan 0.000 0.504 11 L N 0.307 121.497 121.223 -0.055 0.000 2.312 11 L HA 0.844 5.176 4.340 -0.013 0.000 0.281 11 L C -0.343 176.532 176.870 0.008 0.000 1.070 11 L CA -0.454 54.377 54.840 -0.014 0.000 0.805 11 L CB 1.400 43.460 42.059 0.003 0.000 1.174 11 L HN 0.617 nan 8.230 nan 0.000 0.434 12 V N 4.157 124.090 119.914 0.031 0.000 3.012 12 V HA 0.391 4.503 4.120 -0.013 0.000 0.307 12 V C -0.542 175.584 176.094 0.053 0.000 1.166 12 V CA -0.872 61.443 62.300 0.025 0.000 0.974 12 V CB 2.066 33.884 31.823 -0.007 0.000 1.040 12 V HN 0.831 nan 8.190 nan 0.000 0.428 13 Q N 2.653 122.481 119.800 0.047 0.000 2.382 13 Q HA 0.341 4.673 4.340 -0.013 0.000 0.229 13 Q C -2.478 173.549 176.000 0.046 0.000 1.006 13 Q CA -1.633 54.201 55.803 0.053 0.000 0.916 13 Q CB 0.388 29.150 28.738 0.040 0.000 1.235 13 Q HN 0.429 nan 8.270 nan 0.000 0.512 14 P HA -0.045 nan 4.420 nan 0.000 0.265 14 P C 0.312 177.633 177.300 0.034 0.000 1.193 14 P CA 1.119 64.246 63.100 0.045 0.000 0.765 14 P CB 0.342 32.067 31.700 0.041 0.000 0.823 15 G N 1.803 110.624 108.800 0.035 0.000 2.179 15 G HA2 -0.170 3.782 3.960 -0.013 0.000 0.260 15 G HA3 -0.170 3.782 3.960 -0.013 0.000 0.260 15 G C 0.642 175.554 174.900 0.020 0.000 0.977 15 G CA -0.119 44.997 45.100 0.026 0.000 0.641 15 G HN 0.875 nan 8.290 nan 0.000 0.533 16 G N -0.667 108.145 108.800 0.020 0.000 2.563 16 G HA2 0.634 4.586 3.960 -0.013 0.000 0.283 16 G HA3 0.634 4.586 3.960 -0.013 0.000 0.283 16 G C -0.001 174.897 174.900 -0.004 0.000 1.309 16 G CA 0.642 45.746 45.100 0.007 0.000 1.022 16 G HN 0.940 nan 8.290 nan 0.000 0.501 17 S N -1.485 114.202 115.700 -0.023 0.000 2.599 17 S HA 0.736 5.197 4.470 -0.013 0.000 0.287 17 S C -1.304 173.250 174.600 -0.078 0.000 1.105 17 S CA -0.391 57.781 58.200 -0.045 0.000 0.899 17 S CB 1.901 65.078 63.200 -0.039 0.000 1.100 17 S HN 0.581 nan 8.310 nan 0.000 0.482 18 L N 1.512 122.661 121.223 -0.123 0.000 2.582 18 L HA 0.595 4.927 4.340 -0.013 0.000 0.257 18 L C -1.408 175.339 176.870 -0.206 0.000 0.974 18 L CA -0.328 54.416 54.840 -0.160 0.000 0.851 18 L CB 1.951 43.891 42.059 -0.199 0.000 1.424 18 L HN 0.677 nan 8.230 nan 0.000 0.412 19 R N 4.030 124.426 120.500 -0.174 0.000 2.476 19 R HA 0.644 4.975 4.340 -0.013 0.000 0.305 19 R C -1.915 174.293 176.300 -0.154 0.000 0.965 19 R CA -0.568 55.436 56.100 -0.161 0.000 0.867 19 R CB 1.014 31.269 30.300 -0.075 0.000 1.176 19 R HN 0.739 nan 8.270 nan 0.000 0.447 20 L N 2.892 123.959 121.223 -0.260 0.000 2.343 20 L HA 0.480 4.811 4.340 -0.013 0.000 0.275 20 L C 0.309 177.174 176.870 -0.010 0.000 1.056 20 L CA -0.755 53.948 54.840 -0.227 0.000 0.804 20 L CB 1.848 43.559 42.059 -0.580 0.000 1.203 20 L HN 0.700 nan 8.230 nan 0.000 0.440 21 S N 0.518 116.269 115.700 0.084 0.000 2.536 21 S HA 0.573 5.035 4.470 -0.013 0.000 0.298 21 S C -0.896 173.744 174.600 0.066 0.000 1.083 21 S CA -0.814 57.381 58.200 -0.009 0.000 0.995 21 S CB 1.920 65.091 63.200 -0.048 0.000 1.058 21 S HN 0.695 nan 8.310 nan 0.000 0.488 22 c N 2.908 121.459 118.600 -0.082 0.000 2.407 22 c HA 0.801 5.363 4.570 -0.013 0.000 0.328 22 c C 0.252 174.240 174.090 -0.169 0.000 1.137 22 c CA -0.193 56.078 56.329 -0.098 0.000 1.390 22 c CB -0.644 41.735 42.510 -0.219 0.000 1.989 22 c HN 1.145 nan 8.230 nan 0.000 0.432 23 A N 4.956 127.700 122.820 -0.127 0.000 2.279 23 A HA 0.735 5.047 4.320 -0.013 0.000 0.306 23 A C 0.395 177.917 177.584 -0.104 0.000 1.300 23 A CA 0.141 52.087 52.037 -0.151 0.000 0.925 23 A CB 0.305 19.240 19.000 -0.108 0.000 1.152 23 A HN 1.582 nan 8.150 nan 0.000 0.544 24 A N 2.325 125.047 122.820 -0.164 0.000 2.295 24 A HA 0.852 5.164 4.320 -0.013 0.000 0.318 24 A C 0.273 177.750 177.584 -0.179 0.000 1.134 24 A CA -0.048 51.953 52.037 -0.061 0.000 0.827 24 A CB 0.982 20.026 19.000 0.073 0.000 1.136 24 A HN 1.685 nan 8.150 nan 0.000 0.493 25 S N -0.632 115.015 115.700 -0.089 0.000 2.565 25 S HA 0.558 5.020 4.470 -0.013 0.000 0.274 25 S C 0.155 174.771 174.600 0.027 0.000 1.144 25 S CA 0.677 58.804 58.200 -0.123 0.000 0.849 25 S CB 0.845 64.004 63.200 -0.069 0.000 1.103 25 S HN 2.698 nan 8.310 nan 0.000 0.455 26 G N 1.326 110.126 108.800 0.001 0.000 2.157 26 G HA2 -0.074 3.878 3.960 -0.013 0.000 0.239 26 G HA3 -0.074 3.878 3.960 -0.013 0.000 0.239 26 G C -0.189 174.860 174.900 0.248 0.000 0.982 26 G CA 0.665 45.827 45.100 0.103 0.000 0.650 26 G HN 1.896 nan 8.290 nan 0.000 0.527 27 F N -2.776 117.160 119.950 -0.024 0.000 2.770 27 F HA 0.656 5.176 4.527 -0.011 0.000 0.313 27 F C -0.171 175.700 175.800 0.118 0.000 1.154 27 F CA -0.969 57.047 58.000 0.028 0.000 0.923 27 F CB 0.336 39.295 39.000 -0.068 0.000 1.301 27 F HN 0.019 nan 8.300 nan 0.000 0.449 28 T N 3.601 118.304 114.554 0.249 0.000 3.162 28 T HA 0.046 4.388 4.350 -0.013 0.000 0.264 28 T C 0.933 175.753 174.700 0.199 0.000 0.959 28 T CA 0.165 62.357 62.100 0.154 0.000 1.118 28 T CB -0.787 68.182 68.868 0.168 0.000 0.979 28 T HN 0.586 nan 8.240 nan 0.000 0.679 29 F N 3.778 123.548 119.950 -0.299 0.000 2.082 29 F HA -0.296 4.222 4.527 -0.014 0.000 0.298 29 F C 2.492 178.352 175.800 0.099 0.000 1.091 29 F CA 2.371 60.220 58.000 -0.251 0.000 1.230 29 F CB -0.662 38.159 39.000 -0.298 0.000 0.983 29 F HN 0.553 nan 8.300 nan 0.000 0.485 30 T N -3.308 111.286 114.554 0.067 0.000 3.160 30 T HA -0.038 4.304 4.350 -0.013 0.000 0.257 30 T C 1.186 175.862 174.700 -0.039 0.000 1.147 30 T CA 0.917 63.003 62.100 -0.024 0.000 1.064 30 T CB -0.428 68.472 68.868 0.054 0.000 0.949 30 T HN 0.199 nan 8.240 nan 0.000 0.526 31 D N 0.213 120.614 120.400 0.000 0.000 2.349 31 D HA 0.201 4.833 4.640 -0.013 0.000 0.215 31 D C -0.334 175.668 176.300 -0.497 0.000 1.016 31 D CA 0.382 54.227 54.000 -0.258 0.000 0.870 31 D CB 0.147 40.716 40.800 -0.384 0.000 0.917 31 D HN 0.520 nan 8.370 nan 0.000 0.524 32 Y N -0.971 119.291 120.300 -0.064 0.000 2.790 32 Y HA 0.437 4.980 4.550 -0.013 0.000 0.323 32 Y C 0.686 176.495 175.900 -0.152 0.000 1.230 32 Y CA -1.488 56.561 58.100 -0.085 0.000 1.121 32 Y CB 0.555 38.988 38.460 -0.045 0.000 1.328 32 Y HN -0.363 nan 8.280 nan 0.000 0.514 33 T N -0.676 113.916 114.554 0.063 0.000 2.918 33 T HA 0.756 5.098 4.350 -0.013 0.000 0.286 33 T C -0.607 174.075 174.700 -0.029 0.000 1.026 33 T CA -0.903 61.186 62.100 -0.018 0.000 1.031 33 T CB 1.167 70.040 68.868 0.008 0.000 1.046 33 T HN 0.360 nan 8.240 nan 0.000 0.479 34 M N 2.100 121.660 119.600 -0.067 0.000 2.528 34 M HA 0.590 5.062 4.480 -0.013 0.000 0.321 34 M C -1.235 175.000 176.300 -0.108 0.000 1.153 34 M CA -0.615 54.619 55.300 -0.110 0.000 0.951 34 M CB 1.641 34.168 32.600 -0.121 0.000 1.705 34 M HN 0.773 nan 8.290 nan 0.000 0.451 35 D N 0.130 120.372 120.400 -0.264 0.000 2.566 35 D HA 0.673 5.305 4.640 -0.013 0.000 0.254 35 D C -1.576 174.422 176.300 -0.504 0.000 1.090 35 D CA 0.011 53.857 54.000 -0.257 0.000 1.034 35 D CB 1.454 42.082 40.800 -0.287 0.000 1.434 35 D HN 0.442 nan 8.370 nan 0.000 0.509 36 W N 0.257 121.406 121.300 -0.251 0.000 2.739 36 W HA 0.639 5.292 4.660 -0.012 0.000 0.331 36 W C -1.236 175.155 176.519 -0.213 0.000 1.049 36 W CA -0.634 56.593 57.345 -0.197 0.000 1.234 36 W CB 1.689 31.072 29.460 -0.128 0.000 1.404 36 W HN -0.004 nan 8.180 nan 0.000 0.477 37 V N 4.095 124.075 119.914 0.110 0.000 2.656 37 V HA 0.625 4.737 4.120 -0.013 0.000 0.307 37 V C -0.191 176.060 176.094 0.261 0.000 1.051 37 V CA -1.255 61.139 62.300 0.158 0.000 0.893 37 V CB 1.828 33.727 31.823 0.128 0.000 0.999 37 V HN 0.594 nan 8.190 nan 0.000 0.426 38 R N 3.009 123.577 120.500 0.114 0.000 2.892 38 R HA 0.843 5.175 4.340 -0.013 0.000 0.265 38 R C -1.028 175.308 176.300 0.060 0.000 1.025 38 R CA -0.923 55.107 56.100 -0.118 0.000 0.982 38 R CB 2.242 32.105 30.300 -0.727 0.000 1.185 38 R HN 0.651 nan 8.270 nan 0.000 0.484 39 Q N 1.571 121.377 119.800 0.009 0.000 2.374 39 Q HA 0.431 4.763 4.340 -0.013 0.000 0.250 39 Q C -1.534 174.486 176.000 0.032 0.000 0.918 39 Q CA -0.527 55.336 55.803 0.099 0.000 0.778 39 Q CB 2.113 30.998 28.738 0.246 0.000 1.328 39 Q HN 0.858 nan 8.270 nan 0.000 0.445 40 A N 4.737 127.582 122.820 0.041 0.000 2.407 40 A HA 0.489 4.801 4.320 -0.013 0.000 0.248 40 A C -2.263 175.361 177.584 0.067 0.000 1.082 40 A CA -1.091 50.977 52.037 0.052 0.000 0.785 40 A CB -0.173 18.871 19.000 0.073 0.000 1.020 40 A HN 0.612 nan 8.150 nan 0.000 0.489 41 P HA 0.077 nan 4.420 nan 0.000 0.257 41 P C 0.987 178.332 177.300 0.075 0.000 1.162 41 P CA 2.322 65.468 63.100 0.077 0.000 0.762 41 P CB 0.134 31.889 31.700 0.093 0.000 0.753 42 G N 1.759 110.600 108.800 0.069 0.000 2.187 42 G HA2 -0.309 3.643 3.960 -0.013 0.000 0.261 42 G HA3 -0.309 3.643 3.960 -0.013 0.000 0.261 42 G C 0.264 175.200 174.900 0.059 0.000 1.000 42 G CA 0.561 45.698 45.100 0.062 0.000 0.718 42 G HN 0.657 nan 8.290 nan 0.000 0.519 43 K N -0.739 119.700 120.400 0.065 0.000 2.307 43 K HA 0.708 5.020 4.320 -0.013 0.000 0.239 43 K C 1.302 177.944 176.600 0.069 0.000 1.083 43 K CA -0.205 56.121 56.287 0.066 0.000 0.913 43 K CB 0.774 33.318 32.500 0.073 0.000 1.322 43 K HN 0.243 nan 8.250 nan 0.000 0.514 44 G N 0.234 109.079 108.800 0.075 0.000 2.509 44 G HA2 0.387 4.339 3.960 -0.013 0.000 0.269 44 G HA3 0.387 4.339 3.960 -0.013 0.000 0.269 44 G C -0.799 174.167 174.900 0.110 0.000 1.416 44 G CA -0.788 44.360 45.100 0.080 0.000 1.052 44 G HN 0.404 nan 8.290 nan 0.000 0.542 45 L N -0.251 121.051 121.223 0.131 0.000 2.322 45 L HA 0.523 4.855 4.340 -0.013 0.000 0.279 45 L C -0.046 176.964 176.870 0.234 0.000 1.036 45 L CA -0.404 54.552 54.840 0.193 0.000 0.807 45 L CB 1.843 44.030 42.059 0.214 0.000 1.226 45 L HN 0.582 nan 8.230 nan 0.000 0.433 46 E N 2.227 122.587 120.200 0.267 0.000 2.265 46 E HA 0.133 4.474 4.350 -0.013 0.000 0.262 46 E C -1.536 175.292 176.600 0.380 0.000 0.889 46 E CA -0.795 55.793 56.400 0.313 0.000 0.789 46 E CB 1.267 31.135 29.700 0.281 0.000 1.221 46 E HN 0.476 nan 8.360 nan 0.000 0.414 47 W N 5.774 127.236 121.300 0.269 0.000 2.210 47 W HA 0.146 4.797 4.660 -0.015 0.000 0.330 47 W C -0.338 176.390 176.519 0.348 0.000 1.334 47 W CA 0.044 57.544 57.345 0.259 0.000 1.227 47 W CB 0.931 30.557 29.460 0.276 0.000 1.178 47 W HN 0.408 nan 8.180 nan 0.000 0.560 48 V N 4.654 124.298 119.914 -0.449 0.000 2.599 48 V HA 0.503 4.615 4.120 -0.013 0.000 0.237 48 V C 0.782 176.394 176.094 -0.804 0.000 1.081 48 V CA 1.054 63.130 62.300 -0.373 0.000 1.107 48 V CB -0.604 31.110 31.823 -0.180 0.000 0.808 48 V HN 0.774 nan 8.190 nan 0.000 0.486 49 A N -0.427 121.850 122.820 -0.905 0.000 2.567 49 A HA 0.624 4.936 4.320 -0.013 0.000 0.291 49 A C -2.092 175.468 177.584 -0.039 0.000 1.048 49 A CA -0.270 51.400 52.037 -0.612 0.000 0.661 49 A CB 1.582 20.340 19.000 -0.404 0.000 1.288 49 A HN 0.300 nan 8.150 nan 0.000 0.424 50 D N -0.799 119.692 120.400 0.151 0.000 2.671 50 D HA 0.694 5.325 4.640 -0.013 0.000 0.232 50 D C -0.547 175.787 176.300 0.057 0.000 1.114 50 D CA -0.166 53.969 54.000 0.225 0.000 0.858 50 D CB 2.191 43.229 40.800 0.398 0.000 1.544 50 D HN 0.870 nan 8.370 nan 0.000 0.471 51 V N 2.801 122.744 119.914 0.050 0.000 4.087 51 V HA 0.705 4.817 4.120 -0.013 0.000 0.307 51 V C -2.397 173.708 176.094 0.018 0.000 1.472 51 V CA -1.177 61.142 62.300 0.032 0.000 0.924 51 V CB 2.412 34.269 31.823 0.057 0.000 1.193 51 V HN 0.723 nan 8.190 nan 0.000 0.472 52 P HA 0.236 nan 4.420 nan 0.000 0.433 52 P C -0.165 177.162 177.300 0.045 0.000 1.269 52 P CA -0.005 63.097 63.100 0.004 0.000 1.705 52 P CB 0.980 32.555 31.700 -0.209 0.000 1.592 53 N N 0.455 119.163 118.700 0.014 0.000 2.439 53 N HA 0.005 4.737 4.740 -0.013 0.000 0.176 53 N C 1.593 177.124 175.510 0.034 0.000 1.029 53 N CA 1.541 54.606 53.050 0.024 0.000 0.886 53 N CB 0.127 38.614 38.487 0.001 0.000 1.057 53 N HN 0.161 nan 8.380 nan 0.000 0.437 54 S N -1.375 114.344 115.700 0.033 0.000 2.505 54 S HA 0.324 4.786 4.470 -0.013 0.000 0.216 54 S C 1.439 176.071 174.600 0.054 0.000 1.018 54 S CA 0.548 58.772 58.200 0.039 0.000 0.911 54 S CB 0.907 64.127 63.200 0.032 0.000 0.818 54 S HN 0.326 nan 8.310 nan 0.000 0.497 55 G N 1.080 109.917 108.800 0.062 0.000 2.179 55 G HA2 -0.125 3.827 3.960 -0.013 0.000 0.260 55 G HA3 -0.125 3.827 3.960 -0.013 0.000 0.260 55 G C 0.435 175.384 174.900 0.082 0.000 0.977 55 G CA -0.140 45.008 45.100 0.081 0.000 0.641 55 G HN 1.111 nan 8.290 nan 0.000 0.533 56 G N 0.151 108.992 108.800 0.069 0.000 2.442 56 G HA2 0.626 4.578 3.960 -0.013 0.000 0.249 56 G HA3 0.626 4.578 3.960 -0.013 0.000 0.249 56 G C 0.298 175.240 174.900 0.070 0.000 1.263 56 G CA 1.080 46.226 45.100 0.076 0.000 0.846 56 G HN 1.662 nan 8.290 nan 0.000 0.555 57 S N 0.835 116.584 115.700 0.082 0.000 2.549 57 S HA 0.723 5.185 4.470 -0.013 0.000 0.280 57 S C -0.703 173.905 174.600 0.015 0.000 1.109 57 S CA -0.909 57.288 58.200 -0.005 0.000 0.905 57 S CB 1.941 65.065 63.200 -0.127 0.000 1.081 57 S HN 0.508 nan 8.310 nan 0.000 0.477 58 I N 2.302 122.856 120.570 -0.027 0.000 2.433 58 I HA 0.463 4.625 4.170 -0.013 0.000 0.292 58 I C -1.323 174.805 176.117 0.019 0.000 1.001 58 I CA -0.758 60.634 61.300 0.154 0.000 1.119 58 I CB 1.406 39.591 38.000 0.308 0.000 1.289 58 I HN 0.666 nan 8.210 nan 0.000 0.438 59 Y N 3.579 123.989 120.300 0.183 0.000 2.528 59 Y HA 0.344 4.886 4.550 -0.013 0.000 0.335 59 Y C 0.428 176.338 175.900 0.016 0.000 1.093 59 Y CA -0.897 57.223 58.100 0.033 0.000 1.134 59 Y CB 0.998 39.506 38.460 0.080 0.000 1.253 59 Y HN 0.463 nan 8.280 nan 0.000 0.478 60 N N 1.892 120.605 118.700 0.021 0.000 2.514 60 N HA 0.010 4.742 4.740 -0.013 0.000 0.277 60 N C 0.741 176.259 175.510 0.013 0.000 1.126 60 N CA 0.117 53.210 53.050 0.071 0.000 0.978 60 N CB 0.992 39.508 38.487 0.048 0.000 1.106 60 N HN 0.714 nan 8.380 nan 0.000 0.461 61 Q N 3.191 122.996 119.800 0.008 0.000 1.954 61 Q HA -0.301 4.031 4.340 -0.013 0.000 0.222 61 Q C 1.435 177.314 176.000 -0.202 0.000 1.053 61 Q CA 2.342 58.105 55.803 -0.067 0.000 0.900 61 Q CB -0.660 28.044 28.738 -0.057 0.000 1.021 61 Q HN 0.779 nan 8.270 nan 0.000 0.423 62 R N 0.034 120.297 120.500 -0.394 0.000 2.377 62 R HA -0.059 4.273 4.340 -0.013 0.000 0.207 62 R C 1.743 177.739 176.300 -0.507 0.000 1.075 62 R CA 1.183 57.006 56.100 -0.461 0.000 1.035 62 R CB -0.487 29.512 30.300 -0.502 0.000 0.857 62 R HN 0.306 nan 8.270 nan 0.000 0.475 63 F N 1.205 121.017 119.950 -0.230 0.000 2.746 63 F HA 0.251 4.769 4.527 -0.014 0.000 0.297 63 F C 0.526 176.120 175.800 -0.344 0.000 1.113 63 F CA -0.702 57.025 58.000 -0.455 0.000 1.367 63 F CB 0.372 39.136 39.000 -0.394 0.000 1.111 63 F HN -0.210 nan 8.300 nan 0.000 0.590 64 K N 1.023 121.359 120.400 -0.106 0.000 2.416 64 K HA 0.294 4.606 4.320 -0.013 0.000 0.283 64 K C 0.962 177.463 176.600 -0.165 0.000 1.037 64 K CA 0.876 57.045 56.287 -0.196 0.000 0.995 64 K CB 0.519 32.937 32.500 -0.136 0.000 0.938 64 K HN 0.342 nan 8.250 nan 0.000 0.475 65 G N 2.972 111.667 108.800 -0.176 0.000 2.307 65 G HA2 -0.291 3.661 3.960 -0.013 0.000 0.210 65 G HA3 -0.291 3.661 3.960 -0.013 0.000 0.210 65 G C 0.798 175.659 174.900 -0.064 0.000 1.005 65 G CA 0.233 45.269 45.100 -0.107 0.000 0.634 65 G HN 0.676 nan 8.290 nan 0.000 0.496 66 R N -1.158 119.309 120.500 -0.054 0.000 2.469 66 R HA 0.581 4.913 4.340 -0.013 0.000 0.250 66 R C -0.191 176.313 176.300 0.340 0.000 0.909 66 R CA -0.184 55.954 56.100 0.062 0.000 1.050 66 R CB 0.360 30.673 30.300 0.023 0.000 1.256 66 R HN 0.213 nan 8.270 nan 0.000 0.550 67 F N 1.433 121.349 119.950 -0.057 0.000 2.482 67 F HA 0.542 5.060 4.527 -0.014 0.000 0.331 67 F C -0.429 175.369 175.800 -0.003 0.000 1.115 67 F CA -1.347 56.626 58.000 -0.045 0.000 0.955 67 F CB 2.383 41.380 39.000 -0.005 0.000 1.136 67 F HN -0.196 nan 8.300 nan 0.000 0.452 68 T N 4.848 119.530 114.554 0.214 0.000 2.881 68 T HA 0.527 4.869 4.350 -0.013 0.000 0.291 68 T C -0.353 174.491 174.700 0.241 0.000 0.990 68 T CA -0.506 61.743 62.100 0.248 0.000 0.976 68 T CB 1.219 70.152 68.868 0.108 0.000 0.970 68 T HN 0.255 nan 8.240 nan 0.000 0.438 69 L N 3.357 124.794 121.223 0.357 0.000 2.334 69 L HA 0.762 5.094 4.340 -0.013 0.000 0.277 69 L C 0.505 177.500 176.870 0.208 0.000 1.075 69 L CA -0.436 54.527 54.840 0.206 0.000 0.804 69 L CB 1.405 43.517 42.059 0.089 0.000 1.174 69 L HN 0.822 nan 8.230 nan 0.000 0.438 70 S N 2.042 117.881 115.700 0.233 0.000 2.625 70 S HA 0.772 5.234 4.470 -0.013 0.000 0.271 70 S C -1.183 173.609 174.600 0.320 0.000 1.161 70 S CA -0.794 57.545 58.200 0.231 0.000 0.820 70 S CB 2.332 65.638 63.200 0.177 0.000 1.137 70 S HN 0.399 nan 8.310 nan 0.000 0.470 71 V N 0.402 120.493 119.914 0.295 0.000 3.048 71 V HA 0.674 4.786 4.120 -0.013 0.000 0.303 71 V C -2.161 174.098 176.094 0.275 0.000 1.214 71 V CA -0.533 61.965 62.300 0.331 0.000 0.984 71 V CB 2.238 34.264 31.823 0.338 0.000 1.054 71 V HN 1.159 nan 8.190 nan 0.000 0.430 72 D N 3.638 124.190 120.400 0.253 0.000 2.477 72 D HA 0.383 5.015 4.640 -0.013 0.000 0.239 72 D C 1.010 177.339 176.300 0.047 0.000 1.102 72 D CA -0.508 53.584 54.000 0.153 0.000 0.901 72 D CB 0.907 41.824 40.800 0.195 0.000 1.026 72 D HN 0.564 nan 8.370 nan 0.000 0.515 73 R N 1.735 122.294 120.500 0.100 0.000 2.362 73 R HA 0.033 4.365 4.340 -0.013 0.000 0.204 73 R C 0.934 177.239 176.300 0.009 0.000 1.088 73 R CA 0.473 56.632 56.100 0.098 0.000 1.121 73 R CB -0.424 29.971 30.300 0.158 0.000 0.954 73 R HN 0.291 nan 8.270 nan 0.000 0.478 74 S N -0.425 115.258 115.700 -0.028 0.000 2.526 74 S HA 0.184 4.646 4.470 -0.013 0.000 0.220 74 S C 1.195 175.747 174.600 -0.081 0.000 1.017 74 S CA -0.531 57.646 58.200 -0.038 0.000 0.930 74 S CB 0.450 63.642 63.200 -0.012 0.000 0.856 74 S HN 0.254 nan 8.310 nan 0.000 0.497 75 K N 1.003 121.321 120.400 -0.135 0.000 2.517 75 K HA 0.310 4.622 4.320 -0.013 0.000 0.210 75 K C -0.565 175.832 176.600 -0.340 0.000 1.166 75 K CA -0.214 55.971 56.287 -0.171 0.000 1.030 75 K CB 0.422 32.864 32.500 -0.097 0.000 0.974 75 K HN 0.102 nan 8.250 nan 0.000 0.585 76 N N 1.826 120.187 118.700 -0.565 0.000 2.758 76 N HA -0.121 4.611 4.740 -0.013 0.000 0.248 76 N C -1.097 173.762 175.510 -1.085 0.000 1.076 76 N CA 1.278 53.601 53.050 -1.212 0.000 0.696 76 N CB -1.416 36.601 38.487 -0.784 0.000 0.979 76 N HN 0.150 nan 8.380 nan 0.000 0.550 77 T N 0.613 114.733 114.554 -0.724 0.000 2.887 77 T HA 0.744 5.086 4.350 -0.013 0.000 0.288 77 T C 0.555 175.051 174.700 -0.339 0.000 1.021 77 T CA -0.546 61.263 62.100 -0.484 0.000 1.000 77 T CB 2.145 70.770 68.868 -0.405 0.000 1.034 77 T HN 0.072 nan 8.240 nan 0.000 0.467 78 L N 2.216 123.252 121.223 -0.311 0.000 2.333 78 L HA 0.686 5.018 4.340 -0.013 0.000 0.269 78 L C -1.327 175.383 176.870 -0.267 0.000 1.010 78 L CA -1.060 53.749 54.840 -0.051 0.000 0.818 78 L CB 1.356 43.490 42.059 0.126 0.000 1.306 78 L HN 0.633 nan 8.230 nan 0.000 0.430 79 Y N 1.907 122.362 120.300 0.258 0.000 2.477 79 Y HA 0.591 5.133 4.550 -0.012 0.000 0.347 79 Y C -0.767 175.160 175.900 0.044 0.000 0.981 79 Y CA -0.774 57.416 58.100 0.151 0.000 1.033 79 Y CB 2.187 40.675 38.460 0.048 0.000 1.245 79 Y HN 0.273 nan 8.280 nan 0.000 0.455 80 L N 3.501 124.657 121.223 -0.113 0.000 2.353 80 L HA 0.524 4.856 4.340 -0.013 0.000 0.270 80 L C -0.787 175.842 176.870 -0.401 0.000 1.003 80 L CA -0.605 53.947 54.840 -0.480 0.000 0.862 80 L CB 1.032 42.287 42.059 -1.341 0.000 1.221 80 L HN 0.669 nan 8.230 nan 0.000 0.430 81 Q N 4.210 123.881 119.800 -0.215 0.000 2.259 81 Q HA 0.823 5.155 4.340 -0.013 0.000 0.246 81 Q C -1.712 174.151 176.000 -0.227 0.000 0.920 81 Q CA 0.054 55.749 55.803 -0.180 0.000 0.895 81 Q CB 1.203 29.898 28.738 -0.072 0.000 1.220 81 Q HN 0.728 nan 8.270 nan 0.000 0.439 82 L N 2.757 124.026 121.223 0.076 0.000 2.703 82 L HA 0.492 4.824 4.340 -0.013 0.000 0.257 82 L C -0.915 176.007 176.870 0.087 0.000 0.923 82 L CA -0.660 54.242 54.840 0.104 0.000 0.936 82 L CB 2.158 44.264 42.059 0.077 0.000 1.482 82 L HN 0.652 nan 8.230 nan 0.000 0.432 83 R N 0.717 121.281 120.500 0.107 0.000 2.787 83 R HA 0.676 5.008 4.340 -0.013 0.000 0.271 83 R C 0.811 177.173 176.300 0.104 0.000 0.993 83 R CA -0.248 55.905 56.100 0.088 0.000 0.993 83 R CB 1.628 31.975 30.300 0.078 0.000 1.155 83 R HN 0.760 nan 8.270 nan 0.000 0.486 84 A N 1.432 124.304 122.820 0.088 0.000 1.986 84 A HA -0.207 4.105 4.320 -0.013 0.000 0.220 84 A C 1.445 179.097 177.584 0.113 0.000 1.171 84 A CA 1.575 53.669 52.037 0.096 0.000 0.640 84 A CB -0.446 18.600 19.000 0.077 0.000 0.811 84 A HN 0.852 nan 8.150 nan 0.000 0.451 85 E N -0.120 120.146 120.200 0.110 0.000 2.472 85 E HA -0.118 4.224 4.350 -0.013 0.000 0.200 85 E C 0.408 177.111 176.600 0.172 0.000 1.046 85 E CA 0.694 57.168 56.400 0.124 0.000 0.871 85 E CB -0.083 29.680 29.700 0.106 0.000 0.806 85 E HN 0.552 nan 8.360 nan 0.000 0.533 86 D N 0.570 121.091 120.400 0.201 0.000 2.340 86 D HA -0.015 4.617 4.640 -0.013 0.000 0.220 86 D C 0.051 176.526 176.300 0.291 0.000 1.039 86 D CA 0.397 54.574 54.000 0.295 0.000 0.866 86 D CB 0.212 41.211 40.800 0.331 0.000 0.913 86 D HN -0.044 nan 8.370 nan 0.000 0.523 87 T N 1.541 116.216 114.554 0.201 0.000 2.829 87 T HA 0.429 4.771 4.350 -0.013 0.000 0.293 87 T C 0.232 175.027 174.700 0.158 0.000 0.970 87 T CA 0.088 62.294 62.100 0.178 0.000 1.168 87 T CB 0.761 69.716 68.868 0.145 0.000 0.911 87 T HN 0.166 nan 8.240 nan 0.000 0.535 88 A N 3.195 126.119 122.820 0.174 0.000 2.490 88 A HA 0.569 4.881 4.320 -0.013 0.000 0.292 88 A C -1.243 176.361 177.584 0.033 0.000 1.047 88 A CA -0.796 51.260 52.037 0.032 0.000 0.632 88 A CB 0.704 19.604 19.000 -0.167 0.000 1.323 88 A HN 0.542 nan 8.150 nan 0.000 0.448 89 V N 1.220 121.075 119.914 -0.099 0.000 2.432 89 V HA 0.438 4.550 4.120 -0.013 0.000 0.275 89 V C -1.181 174.721 176.094 -0.319 0.000 1.043 89 V CA 0.009 62.208 62.300 -0.168 0.000 0.925 89 V CB 0.549 32.203 31.823 -0.280 0.000 0.985 89 V HN 0.629 nan 8.190 nan 0.000 0.466 90 Y N 4.717 124.888 120.300 -0.217 0.000 2.335 90 Y HA 0.549 5.091 4.550 -0.013 0.000 0.339 90 Y C -0.186 175.732 175.900 0.030 0.000 0.987 90 Y CA -0.744 57.338 58.100 -0.029 0.000 1.140 90 Y CB 0.924 39.361 38.460 -0.039 0.000 1.173 90 Y HN 0.529 nan 8.280 nan 0.000 0.486 91 Y N 1.503 122.015 120.300 0.352 0.000 2.361 91 Y HA 0.451 4.994 4.550 -0.011 0.000 0.332 91 Y C 0.209 176.055 175.900 -0.091 0.000 1.101 91 Y CA -0.848 57.377 58.100 0.209 0.000 1.137 91 Y CB 1.248 39.903 38.460 0.325 0.000 1.207 91 Y HN 0.592 nan 8.280 nan 0.000 0.463 92 c N 3.020 121.483 118.600 -0.228 0.000 2.365 92 c HA 0.933 5.495 4.570 -0.013 0.000 0.351 92 c C -0.187 173.621 174.090 -0.469 0.000 1.240 92 c CA -0.249 55.614 56.329 -0.777 0.000 2.062 92 c CB -1.041 41.007 42.510 -0.771 0.000 2.387 92 c HN 0.889 nan 8.230 nan 0.000 0.537 93 A N 5.507 127.944 122.820 -0.638 0.000 2.520 93 A HA 0.757 5.069 4.320 -0.013 0.000 0.298 93 A C -0.841 176.481 177.584 -0.436 0.000 1.051 93 A CA -0.661 50.976 52.037 -0.667 0.000 0.690 93 A CB 0.977 19.135 19.000 -1.404 0.000 1.281 93 A HN 0.990 nan 8.150 nan 0.000 0.402 94 R N 1.415 121.757 120.500 -0.264 0.000 2.357 94 R HA 0.351 4.683 4.340 -0.013 0.000 0.296 94 R C -0.982 175.282 176.300 -0.060 0.000 1.052 94 R CA -0.371 55.604 56.100 -0.208 0.000 0.988 94 R CB 0.560 30.609 30.300 -0.418 0.000 1.025 94 R HN 0.671 nan 8.270 nan 0.000 0.469 95 N N 5.815 124.517 118.700 0.002 0.000 2.626 95 N HA 0.097 4.829 4.740 -0.013 0.000 0.242 95 N C 0.735 176.255 175.510 0.017 0.000 1.005 95 N CA -0.552 52.515 53.050 0.029 0.000 0.905 95 N CB 0.921 39.475 38.487 0.111 0.000 1.128 95 N HN 0.721 nan 8.380 nan 0.000 0.512 96 L N 1.551 122.763 121.223 -0.019 0.000 1.960 96 L HA 0.507 4.839 4.340 -0.013 0.000 0.209 96 L C 1.309 178.143 176.870 -0.060 0.000 1.090 96 L CA 0.312 55.244 54.840 0.154 0.000 0.759 96 L CB -1.280 40.859 42.059 0.134 0.000 0.892 96 L HN 0.280 nan 8.230 nan 0.000 0.436 97 G N 0.233 108.900 108.800 -0.222 0.000 2.716 97 G HA2 0.196 4.148 3.960 -0.013 0.000 0.251 97 G HA3 0.196 4.148 3.960 -0.013 0.000 0.251 97 G C -1.846 172.925 174.900 -0.215 0.000 1.224 97 G CA -0.302 44.673 45.100 -0.208 0.000 0.891 97 G HN 0.457 nan 8.290 nan 0.000 0.561 98 P HA 0.018 nan 4.420 nan 0.000 0.279 98 P C -0.561 176.650 177.300 -0.147 0.000 1.451 98 P CA 0.090 63.121 63.100 -0.115 0.000 0.783 98 P CB -1.063 30.595 31.700 -0.070 0.000 1.490 99 Y N -3.841 115.978 120.300 -0.802 0.000 2.523 99 Y HA -0.212 4.330 4.550 -0.013 0.000 0.023 99 Y C -1.534 173.851 175.900 -0.858 0.000 1.717 99 Y CA -1.357 56.242 58.100 -0.835 0.000 1.407 99 Y CB -2.752 35.504 38.460 -0.340 0.000 2.054 99 Y HN -0.138 nan 8.280 nan 0.000 0.257 100 F N 3.175 123.190 119.950 0.109 0.000 2.411 100 F HA 0.417 4.935 4.527 -0.016 0.000 0.352 100 F C 0.918 176.811 175.800 0.155 0.000 1.123 100 F CA -0.570 57.389 58.000 -0.068 0.000 1.044 100 F CB 1.308 40.021 39.000 -0.478 0.000 1.135 100 F HN 0.604 nan 8.300 nan 0.000 0.461 101 D N 0.683 121.210 120.400 0.211 0.000 2.348 101 D HA -0.042 4.590 4.640 -0.013 0.000 0.211 101 D C -0.433 176.038 176.300 0.286 0.000 0.998 101 D CA 0.634 54.781 54.000 0.245 0.000 0.873 101 D CB -0.015 40.882 40.800 0.161 0.000 0.925 101 D HN 0.446 nan 8.370 nan 0.000 0.524 102 Y N -0.770 119.587 120.300 0.094 0.000 2.441 102 Y HA 0.427 4.969 4.550 -0.012 0.000 0.334 102 Y C -1.984 173.975 175.900 0.099 0.000 1.061 102 Y CA -1.330 56.836 58.100 0.111 0.000 1.032 102 Y CB 1.206 39.594 38.460 -0.119 0.000 1.266 102 Y HN -0.232 nan 8.280 nan 0.000 0.441 103 W N 3.658 124.673 121.300 -0.476 0.000 2.844 103 W HA 0.731 5.388 4.660 -0.004 0.000 0.340 103 W C 0.224 176.609 176.519 -0.223 0.000 1.093 103 W CA -1.159 56.034 57.345 -0.254 0.000 1.212 103 W CB 1.577 30.881 29.460 -0.260 0.000 1.422 103 W HN 0.792 nan 8.180 nan 0.000 0.515 104 G N 0.235 109.158 108.800 0.205 0.000 2.588 104 G HA2 0.147 4.099 3.960 -0.013 0.000 0.281 104 G HA3 0.147 4.099 3.960 -0.013 0.000 0.281 104 G C 0.299 175.352 174.900 0.256 0.000 1.236 104 G CA -0.425 44.789 45.100 0.190 0.000 0.969 104 G HN 0.602 nan 8.290 nan 0.000 0.504 105 Q N -0.812 119.101 119.800 0.189 0.000 2.435 105 Q HA 0.251 4.582 4.340 -0.013 0.000 0.207 105 Q C 1.137 177.249 176.000 0.187 0.000 0.956 105 Q CA 0.788 56.705 55.803 0.190 0.000 0.917 105 Q CB -0.281 28.519 28.738 0.103 0.000 0.997 105 Q HN 1.174 nan 8.270 nan 0.000 0.497 106 G N -0.108 108.763 108.800 0.119 0.000 2.730 106 G HA2 -0.214 3.738 3.960 -0.013 0.000 0.686 106 G HA3 -0.214 3.738 3.960 -0.013 0.000 0.686 106 G C -0.739 174.118 174.900 -0.072 0.000 1.343 106 G CA -0.170 44.837 45.100 -0.155 0.000 0.826 106 G HN 0.182 nan 8.290 nan 0.000 0.582 107 T N -0.272 114.250 114.554 -0.055 0.000 2.916 107 T HA 0.564 4.906 4.350 -0.013 0.000 0.298 107 T C -0.462 174.231 174.700 -0.012 0.000 1.031 107 T CA -0.320 61.772 62.100 -0.013 0.000 0.993 107 T CB 1.246 70.129 68.868 0.025 0.000 1.045 107 T HN 1.570 nan 8.240 nan 0.000 0.454 108 L N 6.182 127.389 121.223 -0.027 0.000 2.319 108 L HA 0.697 5.029 4.340 -0.013 0.000 0.280 108 L C -0.910 175.957 176.870 -0.005 0.000 1.099 108 L CA 0.037 54.872 54.840 -0.008 0.000 0.828 108 L CB 0.855 42.893 42.059 -0.035 0.000 1.150 108 L HN 0.463 nan 8.230 nan 0.000 0.442 109 V N 4.547 124.494 119.914 0.055 0.000 2.409 109 V HA 0.503 4.615 4.120 -0.013 0.000 0.291 109 V C -0.105 176.022 176.094 0.055 0.000 1.020 109 V CA -0.438 61.866 62.300 0.008 0.000 0.848 109 V CB 1.775 33.560 31.823 -0.062 0.000 0.990 109 V HN 0.866 nan 8.190 nan 0.000 0.430 110 T N 4.545 119.112 114.554 0.021 0.000 2.786 110 T HA 0.472 4.814 4.350 -0.013 0.000 0.283 110 T C -0.380 174.370 174.700 0.083 0.000 0.992 110 T CA -0.365 61.770 62.100 0.057 0.000 0.954 110 T CB 1.471 70.338 68.868 -0.002 0.000 0.934 110 T HN 0.303 nan 8.240 nan 0.000 0.440 111 V N 3.485 123.469 119.914 0.116 0.000 2.311 111 V HA 0.714 4.826 4.120 -0.013 0.000 0.275 111 V C 0.135 176.315 176.094 0.143 0.000 1.022 111 V CA -0.339 62.028 62.300 0.111 0.000 0.830 111 V CB 0.810 32.696 31.823 0.104 0.000 1.012 111 V HN 0.916 nan 8.190 nan 0.000 0.452 112 S N 2.743 118.541 115.700 0.163 0.000 2.550 112 S HA 0.405 4.867 4.470 -0.013 0.000 0.270 112 S C 0.772 175.449 174.600 0.128 0.000 1.145 112 S CA 0.153 58.457 58.200 0.172 0.000 0.852 112 S CB 2.231 65.626 63.200 0.326 0.000 1.119 112 S HN 0.859 nan 8.310 nan 0.000 0.465 113 S N 1.941 117.679 115.700 0.063 0.000 2.548 113 S HA 0.423 4.885 4.470 -0.013 0.000 0.215 113 S C 0.838 175.445 174.600 0.012 0.000 0.976 113 S CA 0.260 58.482 58.200 0.036 0.000 0.908 113 S CB -0.275 62.931 63.200 0.010 0.000 0.781 113 S HN 1.144 nan 8.310 nan 0.000 0.519 114 A N 1.791 124.589 122.820 -0.035 0.000 2.462 114 A HA 0.577 4.889 4.320 -0.013 0.000 0.243 114 A C 0.518 178.122 177.584 0.033 0.000 1.076 114 A CA -0.345 51.594 52.037 -0.163 0.000 0.773 114 A CB 0.130 18.727 19.000 -0.671 0.000 1.010 114 A HN 0.395 nan 8.150 nan 0.000 0.493 115 S N 0.601 116.316 115.700 0.025 0.000 2.601 115 S HA 0.352 4.814 4.470 -0.013 0.000 0.271 115 S C 0.555 175.315 174.600 0.266 0.000 1.305 115 S CA -0.347 57.928 58.200 0.126 0.000 1.022 115 S CB 0.738 63.980 63.200 0.069 0.000 0.940 115 S HN 0.768 nan 8.310 nan 0.000 0.525 116 T N 4.260 118.970 114.554 0.260 0.000 2.916 116 T HA 0.226 4.568 4.350 -0.013 0.000 0.303 116 T C -0.125 174.733 174.700 0.263 0.000 1.025 116 T CA -0.081 62.200 62.100 0.302 0.000 1.142 116 T CB 0.079 69.056 68.868 0.182 0.000 0.947 116 T HN 0.282 nan 8.240 nan 0.000 0.544 117 K N 1.856 122.455 120.400 0.331 0.000 2.513 117 K HA 0.434 4.746 4.320 -0.013 0.000 0.251 117 K C 0.131 176.869 176.600 0.230 0.000 0.939 117 K CA -0.648 55.779 56.287 0.233 0.000 0.793 117 K CB 2.323 34.933 32.500 0.183 0.000 1.241 117 K HN 0.753 nan 8.250 nan 0.000 0.431 118 G N 2.966 111.867 108.800 0.168 0.000 2.503 118 G HA2 0.388 4.340 3.960 -0.013 0.000 0.257 118 G HA3 0.388 4.340 3.960 -0.013 0.000 0.257 118 G C -2.256 172.644 174.900 0.001 0.000 1.214 118 G CA -0.728 44.435 45.100 0.105 0.000 0.839 118 G HN 0.247 nan 8.290 nan 0.000 0.559 119 P HA 0.281 nan 4.420 nan 0.000 0.279 119 P C -0.368 176.854 177.300 -0.129 0.000 1.252 119 P CA -0.404 62.652 63.100 -0.072 0.000 0.811 119 P CB 1.675 33.266 31.700 -0.181 0.000 1.035 120 S N 0.114 115.705 115.700 -0.181 0.000 2.585 120 S HA 0.412 4.874 4.470 -0.013 0.000 0.277 120 S C -0.164 174.080 174.600 -0.593 0.000 1.241 120 S CA -0.521 57.427 58.200 -0.419 0.000 1.041 120 S CB 0.650 63.545 63.200 -0.508 0.000 0.987 120 S HN 0.236 nan 8.310 nan 0.000 0.512 121 V N 4.098 123.596 119.914 -0.693 0.000 2.409 121 V HA 0.498 4.610 4.120 -0.013 0.000 0.290 121 V C -1.332 174.464 176.094 -0.497 0.000 1.017 121 V CA -0.575 61.436 62.300 -0.482 0.000 0.841 121 V CB 0.628 32.300 31.823 -0.252 0.000 1.003 121 V HN 0.707 nan 8.190 nan 0.000 0.426 122 F N 6.073 126.040 119.950 0.029 0.000 2.492 122 F HA 0.697 5.216 4.527 -0.014 0.000 0.327 122 F C -2.099 173.733 175.800 0.054 0.000 1.079 122 F CA -2.971 55.051 58.000 0.037 0.000 0.967 122 F CB 1.902 40.925 39.000 0.038 0.000 1.169 122 F HN 0.262 nan 8.300 nan 0.000 0.472 123 P HA 0.267 nan 4.420 nan 0.000 0.278 123 P C -0.929 176.478 177.300 0.179 0.000 1.238 123 P CA -0.224 62.994 63.100 0.196 0.000 0.794 123 P CB 1.525 33.323 31.700 0.163 0.000 0.955 124 L N 2.105 123.433 121.223 0.175 0.000 2.371 124 L HA 0.409 4.741 4.340 -0.013 0.000 0.262 124 L C 0.777 177.711 176.870 0.107 0.000 1.054 124 L CA -0.851 54.067 54.840 0.130 0.000 0.924 124 L CB 0.706 42.848 42.059 0.137 0.000 1.295 124 L HN 0.389 nan 8.230 nan 0.000 0.441 125 A N 5.379 128.251 122.820 0.087 0.000 2.488 125 A HA 0.464 4.776 4.320 -0.013 0.000 0.249 125 A C -2.112 175.497 177.584 0.043 0.000 1.083 125 A CA -0.857 51.223 52.037 0.071 0.000 0.768 125 A CB -0.332 18.706 19.000 0.064 0.000 1.017 125 A HN 0.363 nan 8.150 nan 0.000 0.496 126 P HA 0.321 nan 4.420 nan 0.000 0.275 126 P C -0.270 177.040 177.300 0.016 0.000 1.227 126 P CA 0.061 63.164 63.100 0.006 0.000 0.781 126 P CB 1.363 33.053 31.700 -0.017 0.000 0.906 127 S N -0.038 115.666 115.700 0.008 0.000 2.757 127 S HA 0.266 4.728 4.470 -0.013 0.000 0.285 127 S C 1.175 175.778 174.600 0.005 0.000 1.196 127 S CA 0.081 58.288 58.200 0.011 0.000 0.856 127 S CB 0.259 63.466 63.200 0.012 0.000 1.212 127 S HN 0.372 nan 8.310 nan 0.000 0.516 128 S N 0.786 116.490 115.700 0.006 0.000 2.419 128 S HA -0.066 4.396 4.470 -0.013 0.000 0.233 128 S C 1.341 175.941 174.600 0.001 0.000 1.016 128 S CA 0.717 58.919 58.200 0.003 0.000 0.974 128 S CB -0.623 62.580 63.200 0.004 0.000 0.786 128 S HN 0.600 nan 8.310 nan 0.000 0.492 129 K N 1.992 122.393 120.400 0.001 0.000 2.442 129 K HA 0.091 4.403 4.320 -0.013 0.000 0.198 129 K C 1.402 178.000 176.600 -0.002 0.000 1.042 129 K CA 0.999 57.286 56.287 -0.000 0.000 0.958 129 K CB -0.329 32.171 32.500 0.000 0.000 0.766 129 K HN 0.692 nan 8.250 nan 0.000 0.474 130 S N -0.886 114.812 115.700 -0.004 0.000 2.843 130 S HA 0.198 4.660 4.470 -0.013 0.000 0.249 130 S C -0.053 174.538 174.600 -0.015 0.000 1.047 130 S CA -0.743 57.452 58.200 -0.009 0.000 1.042 130 S CB 0.429 63.623 63.200 -0.010 0.000 0.936 130 S HN -0.114 nan 8.310 nan 0.000 0.531 131 T N 1.937 116.485 114.554 -0.011 0.000 2.812 131 T HA 0.565 4.907 4.350 -0.013 0.000 0.282 131 T C -0.672 174.023 174.700 -0.008 0.000 0.990 131 T CA -0.485 61.608 62.100 -0.012 0.000 0.960 131 T CB 1.707 70.571 68.868 -0.007 0.000 0.948 131 T HN 0.117 nan 8.240 nan 0.000 0.438 132 S N 2.632 118.326 115.700 -0.009 0.000 2.399 132 S HA 0.617 5.079 4.470 -0.013 0.000 0.215 132 S C 1.020 175.616 174.600 -0.006 0.000 1.456 132 S CA -0.118 58.078 58.200 -0.006 0.000 1.199 132 S CB 0.659 63.856 63.200 -0.005 0.000 1.063 132 S HN 1.240 nan 8.310 nan 0.000 0.476 133 G N 3.125 111.922 108.800 -0.004 0.000 2.595 133 G HA2 -0.287 3.664 3.960 -0.013 0.000 0.297 133 G HA3 -0.287 3.664 3.960 -0.013 0.000 0.297 133 G C 0.881 175.779 174.900 -0.003 0.000 1.181 133 G CA 0.092 45.191 45.100 -0.003 0.000 0.963 133 G HN 1.053 nan 8.290 nan 0.000 0.541 134 G N 0.134 108.932 108.800 -0.004 0.000 3.042 134 G HA2 0.454 4.406 3.960 -0.013 0.000 0.212 134 G HA3 0.454 4.406 3.960 -0.013 0.000 0.212 134 G C 0.437 175.331 174.900 -0.009 0.000 1.166 134 G CA 1.585 46.683 45.100 -0.004 0.000 0.767 134 G HN 0.993 nan 8.290 nan 0.000 0.546 135 T N 0.626 115.172 114.554 -0.013 0.000 2.824 135 T HA 0.678 5.020 4.350 -0.013 0.000 0.282 135 T C -0.443 174.239 174.700 -0.031 0.000 0.993 135 T CA -0.204 61.882 62.100 -0.024 0.000 0.967 135 T CB 1.961 70.817 68.868 -0.021 0.000 0.960 135 T HN 0.268 nan 8.240 nan 0.000 0.441 136 A N 2.076 124.865 122.820 -0.051 0.000 2.386 136 A HA 0.938 5.250 4.320 -0.013 0.000 0.311 136 A C -0.516 177.007 177.584 -0.102 0.000 1.068 136 A CA -0.878 51.122 52.037 -0.062 0.000 0.743 136 A CB 1.302 20.267 19.000 -0.057 0.000 1.258 136 A HN 1.040 nan 8.150 nan 0.000 0.429 137 A N 1.061 123.829 122.820 -0.086 0.000 2.340 137 A HA 0.892 5.204 4.320 -0.013 0.000 0.331 137 A C -0.606 176.909 177.584 -0.115 0.000 1.140 137 A CA -0.388 51.587 52.037 -0.105 0.000 0.801 137 A CB 0.673 19.647 19.000 -0.043 0.000 1.234 137 A HN 2.111 nan 8.150 nan 0.000 0.469 138 L N -1.256 119.867 121.223 -0.166 0.000 2.765 138 L HA 1.067 5.399 4.340 -0.013 0.000 0.263 138 L C -0.057 176.756 176.870 -0.094 0.000 1.068 138 L CA 0.116 54.884 54.840 -0.120 0.000 0.903 138 L CB 1.283 43.228 42.059 -0.190 0.000 1.512 138 L HN 1.604 nan 8.230 nan 0.000 0.404 139 G N -1.436 107.431 108.800 0.112 0.000 2.348 139 G HA2 0.533 4.485 3.960 -0.013 0.000 0.296 139 G HA3 0.533 4.485 3.960 -0.013 0.000 0.296 139 G C -2.034 173.153 174.900 0.478 0.000 1.258 139 G CA -0.081 45.238 45.100 0.366 0.000 0.868 139 G HN 0.859 nan 8.290 nan 0.000 0.488 140 c N -0.612 118.253 118.600 0.442 0.000 2.609 140 c HA 0.720 5.282 4.570 -0.013 0.000 0.313 140 c C -0.627 173.578 174.090 0.191 0.000 1.175 140 c CA -0.563 55.909 56.329 0.238 0.000 1.434 140 c CB 0.899 43.449 42.510 0.067 0.000 2.005 140 c HN 0.843 nan 8.230 nan 0.000 0.471 141 L N 4.192 125.516 121.223 0.168 0.000 2.265 141 L HA 0.683 5.015 4.340 -0.013 0.000 0.289 141 L C -0.601 176.324 176.870 0.092 0.000 1.033 141 L CA 0.179 55.120 54.840 0.168 0.000 0.814 141 L CB 1.048 43.248 42.059 0.236 0.000 1.203 141 L HN 0.520 nan 8.230 nan 0.000 0.423 142 V N 5.830 125.794 119.914 0.083 0.000 2.304 142 V HA 0.432 4.544 4.120 -0.013 0.000 0.269 142 V C 0.165 176.354 176.094 0.159 0.000 1.036 142 V CA -0.573 61.739 62.300 0.021 0.000 0.840 142 V CB 0.562 32.360 31.823 -0.042 0.000 1.036 142 V HN 0.750 nan 8.190 nan 0.000 0.466 143 K N 2.843 123.306 120.400 0.106 0.000 2.259 143 K HA 0.433 4.744 4.320 -0.013 0.000 0.249 143 K C -0.650 176.050 176.600 0.166 0.000 0.942 143 K CA -0.586 55.808 56.287 0.177 0.000 0.816 143 K CB 1.206 33.832 32.500 0.210 0.000 1.155 143 K HN 0.625 nan 8.250 nan 0.000 0.428 144 D N 1.952 122.433 120.400 0.135 0.000 2.705 144 D HA -0.216 4.416 4.640 -0.013 0.000 0.240 144 D C -1.107 175.263 176.300 0.117 0.000 1.137 144 D CA 1.231 55.277 54.000 0.077 0.000 0.677 144 D CB -1.496 39.350 40.800 0.077 0.000 1.049 144 D HN 0.488 nan 8.370 nan 0.000 0.427 145 Y N -1.521 118.804 120.300 0.042 0.000 2.630 145 Y HA 0.821 5.363 4.550 -0.014 0.000 0.337 145 Y C -0.818 175.225 175.900 0.238 0.000 1.051 145 Y CA -1.801 56.285 58.100 -0.024 0.000 1.121 145 Y CB 1.572 39.817 38.460 -0.358 0.000 1.299 145 Y HN -0.038 nan 8.280 nan 0.000 0.498 146 F N 2.570 122.642 119.950 0.203 0.000 2.680 146 F HA 0.554 5.073 4.527 -0.013 0.000 0.315 146 F C -3.093 172.950 175.800 0.405 0.000 1.099 146 F CA -1.714 56.456 58.000 0.284 0.000 1.033 146 F CB 2.096 41.174 39.000 0.129 0.000 1.285 146 F HN 0.479 nan 8.300 nan 0.000 0.457 147 P HA 0.252 nan 4.420 nan 0.000 0.310 147 P C -0.951 176.313 177.300 -0.060 0.000 1.309 147 P CA -0.220 62.351 63.100 -0.882 0.000 0.769 147 P CB 1.173 32.281 31.700 -0.987 0.000 1.327 148 E N 0.179 120.243 120.200 -0.225 0.000 2.392 148 E HA 0.241 4.583 4.350 -0.013 0.000 0.259 148 E C -1.789 174.784 176.600 -0.045 0.000 1.108 148 E CA -0.870 55.464 56.400 -0.110 0.000 0.916 148 E CB -0.063 29.429 29.700 -0.347 0.000 0.989 148 E HN 0.442 nan 8.360 nan 0.000 0.432 149 P HA 0.356 nan 4.420 nan 0.000 0.293 149 P C -1.110 176.216 177.300 0.043 0.000 1.303 149 P CA -0.629 62.486 63.100 0.025 0.000 0.972 149 P CB 1.665 33.348 31.700 -0.030 0.000 1.377 150 V N -3.141 116.735 119.914 -0.064 0.000 2.769 150 V HA 0.861 4.973 4.120 -0.013 0.000 0.312 150 V C -0.235 175.793 176.094 -0.109 0.000 1.061 150 V CA -0.718 61.484 62.300 -0.164 0.000 0.931 150 V CB 1.185 32.697 31.823 -0.518 0.000 1.010 150 V HN 0.779 nan 8.190 nan 0.000 0.433 151 T N 0.328 114.822 114.554 -0.099 0.000 2.856 151 T HA 0.838 5.180 4.350 -0.013 0.000 0.283 151 T C -0.705 173.937 174.700 -0.096 0.000 1.008 151 T CA -0.705 61.351 62.100 -0.073 0.000 0.997 151 T CB 1.571 70.405 68.868 -0.057 0.000 0.992 151 T HN 0.941 nan 8.240 nan 0.000 0.454 152 V N 2.854 122.721 119.914 -0.078 0.000 2.638 152 V HA 0.792 4.904 4.120 -0.013 0.000 0.306 152 V C -0.023 176.007 176.094 -0.106 0.000 1.052 152 V CA -0.760 61.462 62.300 -0.129 0.000 0.885 152 V CB 1.859 33.618 31.823 -0.106 0.000 0.999 152 V HN 1.300 nan 8.190 nan 0.000 0.424 153 S N 2.359 117.944 115.700 -0.193 0.000 2.667 153 S HA 0.832 5.294 4.470 -0.013 0.000 0.292 153 S C -1.760 172.679 174.600 -0.268 0.000 1.126 153 S CA -0.832 57.312 58.200 -0.094 0.000 0.881 153 S CB 1.950 65.125 63.200 -0.042 0.000 1.132 153 S HN 0.529 nan 8.310 nan 0.000 0.492 154 W N 0.897 122.210 121.300 0.022 0.000 2.656 154 W HA 0.546 5.198 4.660 -0.015 0.000 0.327 154 W C -0.222 176.325 176.519 0.046 0.000 1.041 154 W CA -0.230 57.143 57.345 0.048 0.000 1.229 154 W CB 0.948 30.447 29.460 0.066 0.000 1.397 154 W HN 0.828 nan 8.180 nan 0.000 0.479 155 N N 2.072 120.907 118.700 0.225 0.000 2.725 155 N HA -0.234 4.498 4.740 -0.013 0.000 0.251 155 N C 0.099 175.652 175.510 0.072 0.000 1.031 155 N CA 1.643 54.774 53.050 0.135 0.000 0.720 155 N CB -1.685 36.894 38.487 0.154 0.000 0.930 155 N HN 0.536 nan 8.380 nan 0.000 0.543 156 S N -2.437 113.282 115.700 0.031 0.000 3.641 156 S HA -0.145 4.317 4.470 -0.013 0.000 0.346 156 S C 1.349 175.965 174.600 0.027 0.000 1.074 156 S CA 1.840 60.046 58.200 0.010 0.000 1.026 156 S CB -1.562 61.640 63.200 0.004 0.000 0.908 156 S HN 1.631 nan 8.310 nan 0.000 0.479 157 G N -0.550 108.282 108.800 0.053 0.000 2.179 157 G HA2 -0.179 3.772 3.960 -0.013 0.000 0.260 157 G HA3 -0.179 3.772 3.960 -0.013 0.000 0.260 157 G C 0.882 175.821 174.900 0.065 0.000 0.977 157 G CA 0.929 46.065 45.100 0.059 0.000 0.641 157 G HN 1.682 nan 8.290 nan 0.000 0.533 158 A N -0.954 121.909 122.820 0.072 0.000 1.968 158 A HA 0.530 4.842 4.320 -0.013 0.000 0.217 158 A C 1.243 178.873 177.584 0.077 0.000 1.169 158 A CA 1.718 53.791 52.037 0.061 0.000 0.638 158 A CB 0.055 19.085 19.000 0.050 0.000 0.812 158 A HN 1.375 nan 8.150 nan 0.000 0.446 159 L N 0.735 122.034 121.223 0.127 0.000 2.276 159 L HA 0.501 4.833 4.340 -0.013 0.000 0.286 159 L C 0.818 177.757 176.870 0.115 0.000 1.024 159 L CA 0.855 55.772 54.840 0.129 0.000 0.826 159 L CB 1.446 43.627 42.059 0.203 0.000 1.211 159 L HN 0.278 nan 8.230 nan 0.000 0.422 160 T N -1.071 113.511 114.554 0.047 0.000 2.989 160 T HA 0.160 4.502 4.350 -0.013 0.000 0.250 160 T C 0.684 175.355 174.700 -0.048 0.000 0.981 160 T CA 0.490 62.601 62.100 0.019 0.000 0.980 160 T CB -0.270 68.608 68.868 0.016 0.000 1.133 160 T HN 0.614 nan 8.240 nan 0.000 0.489 161 S N 0.988 116.657 115.700 -0.052 0.000 2.549 161 S HA 0.491 4.953 4.470 -0.013 0.000 0.279 161 S C 1.550 176.066 174.600 -0.139 0.000 1.321 161 S CA 0.292 58.440 58.200 -0.086 0.000 1.054 161 S CB 0.231 63.399 63.200 -0.054 0.000 0.899 161 S HN 1.646 nan 8.310 nan 0.000 0.497 162 G N 1.347 110.030 108.800 -0.194 0.000 2.179 162 G HA2 -0.228 3.724 3.960 -0.013 0.000 0.260 162 G HA3 -0.228 3.724 3.960 -0.013 0.000 0.260 162 G C 0.025 174.710 174.900 -0.357 0.000 0.977 162 G CA 0.007 44.964 45.100 -0.239 0.000 0.641 162 G HN 1.179 nan 8.290 nan 0.000 0.533 163 V N 0.620 120.310 119.914 -0.372 0.000 2.546 163 V HA 0.580 4.692 4.120 -0.013 0.000 0.284 163 V C 0.217 176.030 176.094 -0.468 0.000 1.050 163 V CA -0.255 61.844 62.300 -0.334 0.000 0.981 163 V CB 1.328 33.069 31.823 -0.138 0.000 0.990 163 V HN 0.407 nan 8.190 nan 0.000 0.474 164 H N 1.369 120.377 119.070 -0.104 0.000 3.078 164 H HA 0.401 4.947 4.556 -0.016 0.000 0.319 164 H C -0.451 174.766 175.328 -0.186 0.000 0.995 164 H CA -0.369 55.538 56.048 -0.236 0.000 1.417 164 H CB 1.417 30.946 29.762 -0.390 0.000 1.598 164 H HN 0.611 nan 8.280 nan 0.000 0.515 165 T N 4.730 119.269 114.554 -0.026 0.000 2.801 165 T HA 0.216 4.558 4.350 -0.013 0.000 0.306 165 T C -0.074 174.632 174.700 0.010 0.000 1.020 165 T CA -0.575 61.580 62.100 0.092 0.000 0.948 165 T CB -0.195 68.740 68.868 0.111 0.000 0.962 165 T HN 0.221 nan 8.240 nan 0.000 0.465 166 F N 3.702 123.729 119.950 0.128 0.000 2.450 166 F HA 0.325 4.846 4.527 -0.010 0.000 0.339 166 F C -1.581 174.275 175.800 0.094 0.000 1.146 166 F CA -2.174 55.886 58.000 0.100 0.000 1.267 166 F CB -0.201 38.852 39.000 0.089 0.000 1.178 166 F HN 0.323 nan 8.300 nan 0.000 0.585 167 P HA 0.141 nan 4.420 nan 0.000 0.268 167 P C -0.867 176.557 177.300 0.206 0.000 1.205 167 P CA -0.134 63.073 63.100 0.179 0.000 0.771 167 P CB 0.512 32.300 31.700 0.147 0.000 0.858 168 A N 2.924 125.849 122.820 0.176 0.000 2.425 168 A HA 0.430 4.742 4.320 -0.013 0.000 0.242 168 A C 0.141 177.866 177.584 0.234 0.000 1.077 168 A CA -0.147 52.021 52.037 0.217 0.000 0.781 168 A CB -0.090 19.021 19.000 0.185 0.000 1.020 168 A HN 0.461 nan 8.150 nan 0.000 0.494 169 V N 0.198 120.255 119.914 0.240 0.000 2.628 169 V HA 0.699 4.811 4.120 -0.013 0.000 0.306 169 V C -0.409 175.786 176.094 0.169 0.000 1.045 169 V CA -1.022 61.389 62.300 0.185 0.000 0.905 169 V CB 1.348 33.231 31.823 0.099 0.000 0.997 169 V HN 0.860 nan 8.190 nan 0.000 0.436 170 L N 4.093 125.354 121.223 0.064 0.000 2.260 170 L HA 0.493 4.825 4.340 -0.013 0.000 0.289 170 L C 0.403 177.187 176.870 -0.143 0.000 1.057 170 L CA 0.512 55.226 54.840 -0.211 0.000 0.811 170 L CB 0.766 42.677 42.059 -0.247 0.000 1.184 170 L HN 0.904 nan 8.230 nan 0.000 0.429 171 Q N 2.348 122.050 119.800 -0.164 0.000 2.396 171 Q HA 0.213 4.544 4.340 -0.013 0.000 0.221 171 Q C 1.205 177.136 176.000 -0.115 0.000 1.025 171 Q CA -0.096 55.645 55.803 -0.102 0.000 0.946 171 Q CB 0.746 29.436 28.738 -0.079 0.000 1.224 171 Q HN 0.749 nan 8.270 nan 0.000 0.539 172 S N 0.343 115.996 115.700 -0.079 0.000 2.419 172 S HA -0.166 4.296 4.470 -0.013 0.000 0.233 172 S C 1.859 176.404 174.600 -0.092 0.000 1.016 172 S CA 1.394 59.550 58.200 -0.075 0.000 0.974 172 S CB -0.243 62.926 63.200 -0.051 0.000 0.786 172 S HN 0.746 nan 8.310 nan 0.000 0.492 173 S N 0.676 116.318 115.700 -0.096 0.000 2.474 173 S HA 0.172 4.634 4.470 -0.013 0.000 0.235 173 S C 1.630 176.134 174.600 -0.159 0.000 0.997 173 S CA 0.934 59.071 58.200 -0.105 0.000 0.949 173 S CB -0.470 62.681 63.200 -0.082 0.000 0.766 173 S HN 0.827 nan 8.310 nan 0.000 0.517 174 G N 0.261 108.938 108.800 -0.204 0.000 2.159 174 G HA2 -0.179 3.773 3.960 -0.013 0.000 0.227 174 G HA3 -0.179 3.773 3.960 -0.013 0.000 0.227 174 G C -0.163 174.507 174.900 -0.382 0.000 0.986 174 G CA 0.127 45.048 45.100 -0.299 0.000 0.651 174 G HN 0.528 nan 8.290 nan 0.000 0.523 175 L N -0.093 120.957 121.223 -0.289 0.000 2.331 175 L HA 0.701 5.033 4.340 -0.013 0.000 0.275 175 L C 0.446 177.111 176.870 -0.341 0.000 1.022 175 L CA -1.551 53.146 54.840 -0.237 0.000 0.812 175 L CB 1.052 43.045 42.059 -0.111 0.000 1.257 175 L HN 0.052 nan 8.230 nan 0.000 0.435 176 Y N 0.452 120.562 120.300 -0.316 0.000 2.316 176 Y HA 0.468 5.010 4.550 -0.013 0.000 0.324 176 Y C 0.579 176.231 175.900 -0.413 0.000 1.267 176 Y CA 0.042 57.856 58.100 -0.476 0.000 1.311 176 Y CB 1.715 39.634 38.460 -0.902 0.000 1.267 176 Y HN 0.482 nan 8.280 nan 0.000 0.516 177 S N 1.902 117.643 115.700 0.067 0.000 2.535 177 S HA 0.785 5.247 4.470 -0.013 0.000 0.272 177 S C -1.983 172.767 174.600 0.250 0.000 1.149 177 S CA -0.652 57.663 58.200 0.193 0.000 0.888 177 S CB 0.556 63.827 63.200 0.118 0.000 1.110 177 S HN 0.629 nan 8.310 nan 0.000 0.463 178 L N 0.801 122.193 121.223 0.282 0.000 2.671 178 L HA 0.936 5.268 4.340 -0.013 0.000 0.259 178 L C -0.856 176.137 176.870 0.205 0.000 1.021 178 L CA -0.456 54.528 54.840 0.239 0.000 0.871 178 L CB 1.406 43.634 42.059 0.281 0.000 1.472 178 L HN 0.436 nan 8.230 nan 0.000 0.410 179 S N 0.044 115.875 115.700 0.218 0.000 2.566 179 S HA 0.839 5.301 4.470 -0.013 0.000 0.298 179 S C -1.055 173.784 174.600 0.398 0.000 1.083 179 S CA -0.562 57.778 58.200 0.234 0.000 0.978 179 S CB 1.733 65.004 63.200 0.118 0.000 1.073 179 S HN 0.878 nan 8.310 nan 0.000 0.491 180 S N 1.763 117.694 115.700 0.385 0.000 2.561 180 S HA 0.756 5.218 4.470 -0.013 0.000 0.303 180 S C -0.766 174.135 174.600 0.501 0.000 1.110 180 S CA -0.586 57.893 58.200 0.466 0.000 1.034 180 S CB 0.467 63.936 63.200 0.447 0.000 1.010 180 S HN 0.734 nan 8.310 nan 0.000 0.482 181 V N 2.351 122.492 119.914 0.379 0.000 3.074 181 V HA 1.004 5.116 4.120 -0.013 0.000 0.314 181 V C -0.711 175.312 176.094 -0.120 0.000 1.117 181 V CA -0.739 61.658 62.300 0.160 0.000 1.014 181 V CB 1.534 33.495 31.823 0.229 0.000 1.057 181 V HN 0.737 nan 8.190 nan 0.000 0.438 182 V N 2.003 121.697 119.914 -0.367 0.000 2.888 182 V HA 0.808 4.920 4.120 -0.013 0.000 0.309 182 V C -0.168 175.714 176.094 -0.354 0.000 1.114 182 V CA 0.523 62.533 62.300 -0.483 0.000 0.940 182 V CB 2.608 33.873 31.823 -0.929 0.000 1.021 182 V HN 1.472 nan 8.190 nan 0.000 0.426 183 T N 3.731 118.141 114.554 -0.240 0.000 2.824 183 T HA 0.828 5.170 4.350 -0.013 0.000 0.280 183 T C -0.417 174.167 174.700 -0.192 0.000 0.995 183 T CA -0.273 61.723 62.100 -0.174 0.000 1.009 183 T CB 1.380 70.203 68.868 -0.076 0.000 0.955 183 T HN 1.553 nan 8.240 nan 0.000 0.452 184 V N -0.942 118.862 119.914 -0.184 0.000 3.130 184 V HA 0.858 4.970 4.120 -0.013 0.000 0.310 184 V C -3.005 173.050 176.094 -0.066 0.000 1.158 184 V CA -3.131 59.091 62.300 -0.131 0.000 1.029 184 V CB 1.918 33.627 31.823 -0.189 0.000 1.057 184 V HN 0.790 nan 8.190 nan 0.000 0.436 185 P HA 0.226 nan 4.420 nan 0.000 0.271 185 P C 0.651 177.953 177.300 0.004 0.000 1.216 185 P CA 0.194 63.290 63.100 -0.006 0.000 0.776 185 P CB 1.455 33.160 31.700 0.008 0.000 0.881 186 S N 1.933 117.632 115.700 -0.001 0.000 2.400 186 S HA -0.150 4.312 4.470 -0.013 0.000 0.232 186 S C 1.857 176.471 174.600 0.023 0.000 1.025 186 S CA 1.930 60.134 58.200 0.006 0.000 0.993 186 S CB -0.758 62.444 63.200 0.002 0.000 0.808 186 S HN 0.739 nan 8.310 nan 0.000 0.478 187 S N 1.475 117.189 115.700 0.024 0.000 2.507 187 S HA -0.030 4.432 4.470 -0.013 0.000 0.235 187 S C 1.686 176.311 174.600 0.043 0.000 0.988 187 S CA 0.922 59.139 58.200 0.028 0.000 0.944 187 S CB -0.366 62.846 63.200 0.020 0.000 0.762 187 S HN 0.595 nan 8.310 nan 0.000 0.526 188 S N 0.890 116.629 115.700 0.065 0.000 2.517 188 S HA 0.289 4.751 4.470 -0.013 0.000 0.214 188 S C 1.583 176.277 174.600 0.157 0.000 0.991 188 S CA -0.252 58.008 58.200 0.100 0.000 0.906 188 S CB -0.643 62.638 63.200 0.134 0.000 0.789 188 S HN 0.442 nan 8.310 nan 0.000 0.513 189 L N 1.647 122.959 121.223 0.148 0.000 1.951 189 L HA -0.115 4.216 4.340 -0.013 0.000 0.222 189 L C 2.870 179.830 176.870 0.150 0.000 1.078 189 L CA 1.834 56.784 54.840 0.184 0.000 0.778 189 L CB -1.268 40.847 42.059 0.094 0.000 0.893 189 L HN 0.565 nan 8.230 nan 0.000 0.436 190 G N -1.860 106.991 108.800 0.085 0.000 2.679 190 G HA2 -0.167 3.785 3.960 -0.013 0.000 0.212 190 G HA3 -0.167 3.785 3.960 -0.013 0.000 0.212 190 G C 1.484 176.405 174.900 0.035 0.000 1.137 190 G CA 1.026 46.160 45.100 0.058 0.000 0.787 190 G HN 0.530 nan 8.290 nan 0.000 0.534 191 T N -3.316 111.257 114.554 0.031 0.000 3.023 191 T HA 0.238 4.580 4.350 -0.013 0.000 0.249 191 T C 0.921 175.595 174.700 -0.043 0.000 1.050 191 T CA 0.169 62.270 62.100 0.001 0.000 1.088 191 T CB 0.295 69.167 68.868 0.007 0.000 0.946 191 T HN 0.197 nan 8.240 nan 0.000 0.480 192 Q N 1.509 121.260 119.800 -0.081 0.000 2.306 192 Q HA 0.543 4.875 4.340 -0.013 0.000 0.265 192 Q C -1.172 174.571 176.000 -0.428 0.000 1.022 192 Q CA -0.327 55.312 55.803 -0.274 0.000 0.853 192 Q CB 1.901 30.408 28.738 -0.385 0.000 1.327 192 Q HN 0.169 nan 8.270 nan 0.000 0.449 193 T N 3.748 118.058 114.554 -0.408 0.000 2.845 193 T HA 0.438 4.780 4.350 -0.013 0.000 0.288 193 T C -1.183 173.249 174.700 -0.446 0.000 0.980 193 T CA 0.060 61.993 62.100 -0.278 0.000 1.071 193 T CB 0.166 68.965 68.868 -0.114 0.000 0.941 193 T HN 0.376 nan 8.240 nan 0.000 0.487 194 Y N 2.541 122.918 120.300 0.129 0.000 2.326 194 Y HA 0.562 5.104 4.550 -0.014 0.000 0.331 194 Y C 0.019 176.086 175.900 0.280 0.000 0.962 194 Y CA -1.046 57.193 58.100 0.233 0.000 1.167 194 Y CB 0.878 39.469 38.460 0.218 0.000 1.148 194 Y HN 0.451 nan 8.280 nan 0.000 0.463 195 I N 3.903 124.698 120.570 0.375 0.000 2.465 195 I HA 0.403 4.565 4.170 -0.013 0.000 0.291 195 I C -0.564 175.483 176.117 -0.118 0.000 1.014 195 I CA -0.970 60.410 61.300 0.134 0.000 1.093 195 I CB 1.418 39.445 38.000 0.044 0.000 1.267 195 I HN 0.642 nan 8.210 nan 0.000 0.431 196 c N 2.892 121.198 118.600 -0.490 0.000 2.330 196 c HA 0.595 5.157 4.570 -0.013 0.000 0.344 196 c C -0.231 173.554 174.090 -0.508 0.000 1.273 196 c CA -0.847 54.861 56.329 -1.036 0.000 1.879 196 c CB -0.457 41.210 42.510 -1.404 0.000 2.376 196 c HN 0.789 nan 8.230 nan 0.000 0.534 197 N N 2.129 120.566 118.700 -0.438 0.000 2.469 197 N HA 0.557 5.289 4.740 -0.013 0.000 0.253 197 N C -0.904 174.461 175.510 -0.241 0.000 0.970 197 N CA -0.449 52.450 53.050 -0.252 0.000 0.940 197 N CB 1.639 40.026 38.487 -0.168 0.000 1.128 197 N HN 0.643 nan 8.380 nan 0.000 0.503 198 V N 2.101 121.893 119.914 -0.202 0.000 2.435 198 V HA 0.399 4.511 4.120 -0.013 0.000 0.290 198 V C -0.178 175.838 176.094 -0.131 0.000 1.030 198 V CA -0.846 61.346 62.300 -0.181 0.000 0.881 198 V CB 1.375 33.082 31.823 -0.195 0.000 0.983 198 V HN 0.776 nan 8.190 nan 0.000 0.445 199 N N 2.352 120.984 118.700 -0.114 0.000 2.461 199 N HA 0.323 5.055 4.740 -0.013 0.000 0.284 199 N C -1.080 174.404 175.510 -0.044 0.000 1.049 199 N CA -0.566 52.439 53.050 -0.074 0.000 0.889 199 N CB 1.025 39.469 38.487 -0.071 0.000 1.365 199 N HN 0.922 nan 8.380 nan 0.000 0.499 200 H N 4.404 123.388 119.070 -0.143 0.000 2.632 200 H HA 0.190 4.738 4.556 -0.014 0.000 0.258 200 H C 0.373 175.650 175.328 -0.085 0.000 1.278 200 H CA -0.373 55.588 56.048 -0.145 0.000 1.352 200 H CB 0.798 30.469 29.762 -0.152 0.000 1.418 200 H HN 0.636 nan 8.280 nan 0.000 0.513 201 K N 2.790 123.051 120.400 -0.232 0.000 2.074 201 K HA -0.129 4.183 4.320 -0.013 0.000 0.209 201 K C -0.998 175.426 176.600 -0.293 0.000 1.048 201 K CA 1.475 57.635 56.287 -0.213 0.000 0.926 201 K CB -0.695 31.713 32.500 -0.153 0.000 0.713 201 K HN 0.462 nan 8.250 nan 0.000 0.444 202 P HA -0.187 nan 4.420 nan 0.000 0.216 202 P C 1.119 178.268 177.300 -0.253 0.000 1.150 202 P CA 1.711 64.577 63.100 -0.391 0.000 0.843 202 P CB 0.044 31.444 31.700 -0.500 0.000 0.787 203 S N -2.986 112.548 115.700 -0.276 0.000 2.557 203 S HA 0.133 4.595 4.470 -0.013 0.000 0.223 203 S C 0.445 175.040 174.600 -0.008 0.000 0.969 203 S CA -0.264 57.935 58.200 -0.001 0.000 0.927 203 S CB -1.287 62.058 63.200 0.241 0.000 0.806 203 S HN 0.088 nan 8.310 nan 0.000 0.489 204 N N 1.763 120.422 118.700 -0.068 0.000 2.727 204 N HA -0.152 4.580 4.740 -0.013 0.000 0.249 204 N C -0.458 175.042 175.510 -0.016 0.000 1.048 204 N CA 1.041 54.064 53.050 -0.045 0.000 0.714 204 N CB -1.741 36.727 38.487 -0.032 0.000 0.959 204 N HN 0.796 nan 8.380 nan 0.000 0.544 205 T N -2.413 112.143 114.554 0.004 0.000 2.829 205 T HA 0.624 4.966 4.350 -0.013 0.000 0.280 205 T C -0.384 174.310 174.700 -0.010 0.000 0.999 205 T CA -0.829 61.278 62.100 0.012 0.000 0.983 205 T CB 2.508 71.403 68.868 0.046 0.000 0.968 205 T HN 0.086 nan 8.240 nan 0.000 0.446 206 K N 2.276 122.659 120.400 -0.028 0.000 2.541 206 K HA 0.653 4.965 4.320 -0.013 0.000 0.250 206 K C -1.519 175.047 176.600 -0.056 0.000 0.950 206 K CA -0.857 55.401 56.287 -0.048 0.000 0.805 206 K CB 2.649 35.121 32.500 -0.046 0.000 1.166 206 K HN 0.493 nan 8.250 nan 0.000 0.430 207 V N 2.214 122.081 119.914 -0.079 0.000 2.735 207 V HA 0.365 4.477 4.120 -0.013 0.000 0.310 207 V C -0.947 175.085 176.094 -0.104 0.000 1.061 207 V CA -0.902 61.346 62.300 -0.085 0.000 0.913 207 V CB 2.250 34.011 31.823 -0.102 0.000 1.005 207 V HN 0.700 nan 8.190 nan 0.000 0.428 208 D N 2.754 123.102 120.400 -0.086 0.000 2.350 208 D HA 0.627 5.259 4.640 -0.013 0.000 0.245 208 D C -0.699 175.554 176.300 -0.078 0.000 1.036 208 D CA -0.566 53.377 54.000 -0.094 0.000 0.848 208 D CB 2.383 43.144 40.800 -0.065 0.000 1.307 208 D HN 0.404 nan 8.370 nan 0.000 0.469 209 K N 1.454 121.800 120.400 -0.090 0.000 2.578 209 K HA 0.224 4.536 4.320 -0.013 0.000 0.250 209 K C -0.974 175.628 176.600 0.004 0.000 0.955 209 K CA -0.681 55.581 56.287 -0.041 0.000 0.825 209 K CB 1.195 33.666 32.500 -0.050 0.000 1.151 209 K HN 0.159 nan 8.250 nan 0.000 0.432 210 K N 3.399 123.824 120.400 0.043 0.000 2.339 210 K HA 0.289 4.601 4.320 -0.013 0.000 0.286 210 K C -0.939 175.742 176.600 0.134 0.000 1.050 210 K CA -0.514 55.828 56.287 0.092 0.000 0.956 210 K CB 0.725 33.267 32.500 0.071 0.000 0.990 210 K HN 0.374 nan 8.250 nan 0.000 0.475 211 V N 5.419 125.462 119.914 0.214 0.000 2.328 211 V HA 0.204 4.316 4.120 -0.013 0.000 0.278 211 V C -0.504 175.713 176.094 0.206 0.000 1.021 211 V CA -0.626 61.809 62.300 0.224 0.000 0.838 211 V CB 1.032 33.046 31.823 0.317 0.000 0.999 211 V HN 0.828 nan 8.190 nan 0.000 0.447 212 E N 5.700 125.987 120.200 0.146 0.000 2.207 212 E HA 0.482 4.824 4.350 -0.013 0.000 0.270 212 E C -2.615 174.044 176.600 0.098 0.000 0.927 212 E CA -2.085 54.388 56.400 0.122 0.000 0.799 212 E CB 1.535 31.290 29.700 0.092 0.000 1.172 212 E HN 0.426 nan 8.360 nan 0.000 0.404 213 P HA -0.027 nan 4.420 nan 0.000 0.268 213 P C -0.829 176.502 177.300 0.051 0.000 1.208 213 P CA 0.255 63.394 63.100 0.064 0.000 0.777 213 P CB 0.545 32.282 31.700 0.061 0.000 0.875 214 K N 0.522 120.946 120.400 0.040 0.000 2.480 214 K HA 0.514 4.826 4.320 -0.013 0.000 0.258 214 K C -0.973 175.642 176.600 0.024 0.000 0.990 214 K CA -0.717 55.590 56.287 0.033 0.000 0.857 214 K CB 1.655 34.175 32.500 0.033 0.000 1.384 214 K HN 0.279 nan 8.250 nan 0.000 0.446 215 S N 1.187 116.899 115.700 0.020 0.000 2.452 215 S HA 0.499 4.961 4.470 -0.013 0.000 0.284 215 S C -0.844 173.762 174.600 0.011 0.000 1.171 215 S CA -0.437 57.771 58.200 0.015 0.000 1.064 215 S CB -0.037 63.171 63.200 0.013 0.000 0.967 215 S HN 0.621 nan 8.310 nan 0.000 0.484 216 C N 0.000 119.305 119.300 0.009 0.000 2.653 216 C HA 0.000 4.452 4.460 -0.013 0.000 0.325 216 C CA 0.000 59.022 59.018 0.006 0.000 1.963 216 C CB 0.000 27.744 27.740 0.006 0.000 2.134 216 C HN 0.000 nan 8.230 nan 0.000 0.568