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 1ad0_1_D DATA FIRST_RESID 1 DATA SEQUENCE EVQLLESGGG LVQPGGSLRL ScATSGFTFT DYYMNWVRQA PGKGLEWLGF DATA SEQUENCE IANGYTTEYS ASVKGRFTIS RDKSKSTLYL QLQAEDSAIY YcTRDRGLRF DATA SEQUENCE DYWGQGTLVT VSSASTKGPS VFPLAPCSRS TSESTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSGLYSLSSV VTVPSSSLGT KTYTcNVDHK DATA SEQUENCE PSNTKVDKRV E 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 0.000 176.548 176.600 -0.087 0.000 1.382 1 E CA 0.000 56.374 56.400 -0.043 0.000 0.976 1 E CB 0.000 29.692 29.700 -0.014 0.000 0.812 2 V N 4.118 123.870 119.914 -0.271 0.000 2.572 2 V HA 0.177 4.316 4.120 0.032 0.000 0.291 2 V C 0.056 176.020 176.094 -0.217 0.000 1.039 2 V CA 0.395 62.471 62.300 -0.373 0.000 1.055 2 V CB 1.118 32.214 31.823 -1.212 0.000 0.969 2 V HN 0.605 nan 8.190 nan 0.000 0.482 3 Q N 4.867 124.657 119.800 -0.017 0.000 2.304 3 Q HA 0.622 4.981 4.340 0.032 0.000 0.270 3 Q C -1.469 174.573 176.000 0.069 0.000 1.035 3 Q CA -0.542 55.274 55.803 0.020 0.000 0.781 3 Q CB 2.583 31.331 28.738 0.016 0.000 1.261 3 Q HN 0.639 nan 8.270 nan 0.000 0.444 4 L N 3.407 124.669 121.223 0.064 0.000 2.333 4 L HA 0.599 4.958 4.340 0.032 0.000 0.280 4 L C -1.124 175.776 176.870 0.049 0.000 1.004 4 L CA -0.923 53.952 54.840 0.058 0.000 0.820 4 L CB 1.416 43.509 42.059 0.056 0.000 1.247 4 L HN 0.368 nan 8.230 nan 0.000 0.416 5 L N 3.229 124.465 121.223 0.020 0.000 2.406 5 L HA 0.478 4.837 4.340 0.032 0.000 0.270 5 L C -0.455 176.437 176.870 0.036 0.000 0.982 5 L CA -0.110 54.748 54.840 0.031 0.000 0.843 5 L CB 1.571 43.637 42.059 0.013 0.000 1.225 5 L HN 0.459 nan 8.230 nan 0.000 0.412 6 E N 2.191 122.436 120.200 0.074 0.000 2.349 6 E HA 0.782 5.151 4.350 0.032 0.000 0.265 6 E C -0.576 176.076 176.600 0.087 0.000 1.064 6 E CA -0.213 56.260 56.400 0.121 0.000 0.886 6 E CB 1.330 31.145 29.700 0.192 0.000 1.036 6 E HN 0.629 nan 8.360 nan 0.000 0.413 7 S N -0.529 115.227 115.700 0.094 0.000 2.567 7 S HA 0.684 5.173 4.470 0.032 0.000 0.270 7 S C 0.440 175.058 174.600 0.028 0.000 1.152 7 S CA -0.468 57.758 58.200 0.043 0.000 0.835 7 S CB 1.498 64.715 63.200 0.029 0.000 1.115 7 S HN 0.974 nan 8.310 nan 0.000 0.459 8 G N -0.064 108.727 108.800 -0.016 0.000 2.211 8 G HA2 0.084 4.063 3.960 0.032 0.000 0.201 8 G HA3 0.084 4.063 3.960 0.032 0.000 0.201 8 G C 0.581 175.423 174.900 -0.098 0.000 0.997 8 G CA 0.005 45.074 45.100 -0.052 0.000 0.652 8 G HN 1.625 nan 8.290 nan 0.000 0.500 9 G N 0.055 108.801 108.800 -0.090 0.000 2.467 9 G HA2 0.740 4.719 3.960 0.032 0.000 0.257 9 G HA3 0.740 4.719 3.960 0.032 0.000 0.257 9 G C 0.474 175.312 174.900 -0.103 0.000 1.227 9 G CA 0.724 45.755 45.100 -0.116 0.000 0.835 9 G HN 1.549 nan 8.290 nan 0.000 0.556 10 G N -0.135 108.600 108.800 -0.109 0.000 2.341 10 G HA2 0.475 4.454 3.960 0.032 0.000 0.299 10 G HA3 0.475 4.454 3.960 0.032 0.000 0.299 10 G C -1.530 173.321 174.900 -0.081 0.000 1.274 10 G CA -0.827 44.214 45.100 -0.099 0.000 0.853 10 G HN 0.987 nan 8.290 nan 0.000 0.493 11 L N 0.695 121.880 121.223 -0.064 0.000 2.367 11 L HA 0.682 5.041 4.340 0.032 0.000 0.275 11 L C -0.188 176.678 176.870 -0.006 0.000 1.129 11 L CA -0.171 54.659 54.840 -0.017 0.000 0.839 11 L CB 1.081 43.154 42.059 0.024 0.000 1.133 11 L HN 0.453 nan 8.230 nan 0.000 0.453 12 V N 4.031 123.952 119.914 0.011 0.000 2.841 12 V HA 0.405 4.544 4.120 0.032 0.000 0.310 12 V C -0.446 175.666 176.094 0.031 0.000 1.090 12 V CA -0.893 61.407 62.300 -0.001 0.000 0.930 12 V CB 1.613 33.413 31.823 -0.039 0.000 1.014 12 V HN 0.784 nan 8.190 nan 0.000 0.425 13 Q N 4.182 123.995 119.800 0.023 0.000 2.314 13 Q HA 0.355 4.714 4.340 0.032 0.000 0.258 13 Q C -2.564 173.451 176.000 0.025 0.000 0.954 13 Q CA -1.239 54.582 55.803 0.030 0.000 0.890 13 Q CB 1.276 30.025 28.738 0.019 0.000 1.210 13 Q HN 0.475 nan 8.270 nan 0.000 0.410 14 P HA 0.031 nan 4.420 nan 0.000 0.262 14 P C -0.039 177.273 177.300 0.021 0.000 1.182 14 P CA 1.427 64.546 63.100 0.032 0.000 0.761 14 P CB 0.558 32.278 31.700 0.033 0.000 0.795 15 G N 1.941 110.754 108.800 0.023 0.000 2.159 15 G HA2 -0.145 3.834 3.960 0.032 0.000 0.256 15 G HA3 -0.145 3.834 3.960 0.032 0.000 0.256 15 G C 0.577 175.480 174.900 0.005 0.000 0.977 15 G CA -0.205 44.904 45.100 0.015 0.000 0.652 15 G HN 0.876 nan 8.290 nan 0.000 0.531 16 G N -0.731 108.068 108.800 -0.001 0.000 2.535 16 G HA2 0.666 4.645 3.960 0.032 0.000 0.303 16 G HA3 0.666 4.645 3.960 0.032 0.000 0.303 16 G C -0.041 174.836 174.900 -0.038 0.000 1.237 16 G CA 0.496 45.585 45.100 -0.018 0.000 0.986 16 G HN 0.750 nan 8.290 nan 0.000 0.494 17 S N -1.374 114.290 115.700 -0.059 0.000 2.621 17 S HA 0.750 5.239 4.470 0.032 0.000 0.302 17 S C -1.048 173.476 174.600 -0.128 0.000 1.093 17 S CA -0.356 57.788 58.200 -0.094 0.000 1.017 17 S CB 1.659 64.809 63.200 -0.084 0.000 1.077 17 S HN 0.574 nan 8.310 nan 0.000 0.517 18 L N 1.571 122.681 121.223 -0.187 0.000 2.556 18 L HA 0.588 4.947 4.340 0.032 0.000 0.257 18 L C -1.280 175.427 176.870 -0.270 0.000 0.955 18 L CA -0.292 54.417 54.840 -0.218 0.000 0.850 18 L CB 1.974 43.879 42.059 -0.257 0.000 1.398 18 L HN 0.700 nan 8.230 nan 0.000 0.412 19 R N 3.805 124.167 120.500 -0.230 0.000 2.483 19 R HA 0.728 5.087 4.340 0.032 0.000 0.303 19 R C -1.736 174.456 176.300 -0.180 0.000 0.987 19 R CA -0.577 55.392 56.100 -0.219 0.000 0.881 19 R CB 1.073 31.277 30.300 -0.160 0.000 1.177 19 R HN 0.715 nan 8.270 nan 0.000 0.451 20 L N 2.439 123.516 121.223 -0.244 0.000 2.375 20 L HA 0.558 4.917 4.340 0.032 0.000 0.268 20 L C 0.148 177.081 176.870 0.106 0.000 1.058 20 L CA -0.727 54.022 54.840 -0.151 0.000 0.803 20 L CB 1.829 43.658 42.059 -0.384 0.000 1.212 20 L HN 0.705 nan 8.230 nan 0.000 0.451 21 S N 0.031 115.862 115.700 0.219 0.000 2.548 21 S HA 0.561 5.050 4.470 0.032 0.000 0.286 21 S C -0.994 173.734 174.600 0.214 0.000 1.098 21 S CA -0.824 57.529 58.200 0.254 0.000 0.930 21 S CB 1.890 65.237 63.200 0.246 0.000 1.070 21 S HN 0.734 nan 8.310 nan 0.000 0.480 22 c N 3.145 121.782 118.600 0.062 0.000 2.455 22 c HA 0.809 5.398 4.570 0.032 0.000 0.321 22 c C 0.342 174.341 174.090 -0.151 0.000 1.102 22 c CA -0.093 56.218 56.329 -0.030 0.000 1.413 22 c CB -0.759 41.655 42.510 -0.159 0.000 1.952 22 c HN 1.191 nan 8.230 nan 0.000 0.428 23 A N 5.162 127.907 122.820 -0.125 0.000 2.320 23 A HA 0.694 5.033 4.320 0.032 0.000 0.287 23 A C 0.605 178.094 177.584 -0.158 0.000 1.181 23 A CA 0.258 52.185 52.037 -0.184 0.000 0.831 23 A CB 0.417 19.343 19.000 -0.124 0.000 1.102 23 A HN 1.204 nan 8.150 nan 0.000 0.513 24 T N -0.282 114.118 114.554 -0.257 0.000 2.937 24 T HA 0.862 5.231 4.350 0.032 0.000 0.283 24 T C -0.060 174.514 174.700 -0.210 0.000 1.012 24 T CA 0.034 62.043 62.100 -0.151 0.000 0.997 24 T CB 1.414 70.220 68.868 -0.104 0.000 1.136 24 T HN 2.038 nan 8.240 nan 0.000 0.551 25 S N -1.561 114.063 115.700 -0.127 0.000 2.622 25 S HA 0.581 5.070 4.470 0.032 0.000 0.275 25 S C 0.535 175.136 174.600 0.003 0.000 1.112 25 S CA 0.029 58.148 58.200 -0.134 0.000 0.837 25 S CB 0.699 63.850 63.200 -0.082 0.000 1.082 25 S HN 2.526 nan 8.310 nan 0.000 0.456 26 G N 0.315 109.106 108.800 -0.016 0.000 2.157 26 G HA2 0.015 3.994 3.960 0.032 0.000 0.248 26 G HA3 0.015 3.994 3.960 0.032 0.000 0.248 26 G C -0.152 174.854 174.900 0.177 0.000 0.979 26 G CA 0.779 45.918 45.100 0.064 0.000 0.650 26 G HN 2.170 nan 8.290 nan 0.000 0.529 27 F N -2.180 117.748 119.950 -0.037 0.000 2.719 27 F HA 0.683 5.228 4.527 0.031 0.000 0.309 27 F C -0.247 175.622 175.800 0.114 0.000 1.138 27 F CA -0.927 57.080 58.000 0.011 0.000 0.943 27 F CB 0.457 39.392 39.000 -0.109 0.000 1.304 27 F HN 0.036 nan 8.300 nan 0.000 0.445 28 T N 3.904 118.596 114.554 0.231 0.000 2.775 28 T HA 0.064 4.433 4.350 0.032 0.000 0.281 28 T C 0.777 175.590 174.700 0.187 0.000 0.908 28 T CA 0.105 62.292 62.100 0.144 0.000 1.123 28 T CB -0.279 68.700 68.868 0.186 0.000 0.879 28 T HN 0.587 nan 8.240 nan 0.000 0.547 29 F N 4.181 123.974 119.950 -0.261 0.000 2.063 29 F HA -0.221 4.325 4.527 0.032 0.000 0.298 29 F C 2.564 178.441 175.800 0.127 0.000 1.109 29 F CA 2.263 60.142 58.000 -0.201 0.000 1.212 29 F CB -0.855 37.984 39.000 -0.268 0.000 0.973 29 F HN 0.597 nan 8.300 nan 0.000 0.480 30 T N -2.926 111.596 114.554 -0.054 0.000 3.113 30 T HA -0.077 4.292 4.350 0.032 0.000 0.263 30 T C 1.293 175.980 174.700 -0.022 0.000 1.143 30 T CA 1.041 63.094 62.100 -0.078 0.000 1.090 30 T CB -0.451 68.475 68.868 0.097 0.000 0.922 30 T HN 0.207 nan 8.240 nan 0.000 0.521 31 D N 0.067 120.481 120.400 0.024 0.000 2.348 31 D HA 0.148 4.807 4.640 0.032 0.000 0.211 31 D C -0.384 175.760 176.300 -0.260 0.000 0.998 31 D CA 0.444 54.370 54.000 -0.123 0.000 0.873 31 D CB 0.095 40.783 40.800 -0.186 0.000 0.925 31 D HN 0.506 nan 8.370 nan 0.000 0.524 32 Y N -0.867 119.483 120.300 0.082 0.000 2.485 32 Y HA 0.322 4.892 4.550 0.032 0.000 0.345 32 Y C -0.291 175.653 175.900 0.073 0.000 0.998 32 Y CA -1.220 56.953 58.100 0.123 0.000 1.059 32 Y CB 0.923 39.483 38.460 0.168 0.000 1.234 32 Y HN -0.233 nan 8.280 nan 0.000 0.461 33 Y N 2.897 123.258 120.300 0.102 0.000 2.402 33 Y HA 0.239 4.808 4.550 0.031 0.000 0.333 33 Y C -0.126 175.818 175.900 0.073 0.000 1.076 33 Y CA -0.341 57.765 58.100 0.011 0.000 1.299 33 Y CB 0.504 38.867 38.460 -0.162 0.000 1.197 33 Y HN 0.312 nan 8.280 nan 0.000 0.517 34 M N 4.409 124.116 119.600 0.177 0.000 2.268 34 M HA 0.336 4.835 4.480 0.032 0.000 0.344 34 M C -0.426 175.983 176.300 0.181 0.000 1.106 34 M CA -0.563 54.819 55.300 0.138 0.000 1.010 34 M CB 1.210 33.870 32.600 0.100 0.000 1.649 34 M HN 0.648 nan 8.290 nan 0.000 0.443 35 N N 1.093 119.832 118.700 0.064 0.000 2.653 35 N HA 0.586 5.345 4.740 0.032 0.000 0.294 35 N C -1.615 173.747 175.510 -0.247 0.000 1.305 35 N CA -0.443 52.668 53.050 0.101 0.000 0.827 35 N CB 2.138 40.785 38.487 0.267 0.000 1.415 35 N HN 0.552 nan 8.380 nan 0.000 0.546 36 W N 0.519 121.778 121.300 -0.067 0.000 2.830 36 W HA 0.498 5.176 4.660 0.030 0.000 0.335 36 W C -1.088 175.351 176.519 -0.133 0.000 1.043 36 W CA -0.529 56.781 57.345 -0.059 0.000 1.239 36 W CB 1.501 30.973 29.460 0.020 0.000 1.378 36 W HN -0.001 nan 8.180 nan 0.000 0.456 37 V N 4.173 124.198 119.914 0.185 0.000 2.709 37 V HA 0.633 4.772 4.120 0.032 0.000 0.308 37 V C -0.285 175.959 176.094 0.250 0.000 1.062 37 V CA -1.257 61.135 62.300 0.154 0.000 0.901 37 V CB 1.934 33.769 31.823 0.020 0.000 1.003 37 V HN 0.568 nan 8.190 nan 0.000 0.425 38 R N 2.998 123.550 120.500 0.087 0.000 2.803 38 R HA 0.828 5.187 4.340 0.032 0.000 0.276 38 R C -1.026 175.289 176.300 0.025 0.000 0.978 38 R CA -0.903 55.099 56.100 -0.162 0.000 0.939 38 R CB 2.332 32.192 30.300 -0.733 0.000 1.179 38 R HN 0.663 nan 8.270 nan 0.000 0.472 39 Q N 1.906 121.710 119.800 0.008 0.000 2.290 39 Q HA 0.472 4.831 4.340 0.032 0.000 0.269 39 Q C -1.430 174.591 176.000 0.036 0.000 1.016 39 Q CA -0.633 55.231 55.803 0.103 0.000 0.754 39 Q CB 2.191 31.094 28.738 0.275 0.000 1.247 39 Q HN 0.852 nan 8.270 nan 0.000 0.451 40 A N 5.314 128.159 122.820 0.043 0.000 2.450 40 A HA 0.362 4.701 4.320 0.032 0.000 0.255 40 A C -1.828 175.794 177.584 0.063 0.000 1.096 40 A CA -1.199 50.868 52.037 0.050 0.000 0.778 40 A CB -0.117 18.917 19.000 0.057 0.000 1.031 40 A HN 0.740 nan 8.150 nan 0.000 0.494 41 P HA -0.166 nan 4.420 nan 0.000 0.115 41 P C 0.816 178.157 177.300 0.069 0.000 0.977 41 P CA 1.787 64.929 63.100 0.069 0.000 0.914 41 P CB -0.829 30.918 31.700 0.079 0.000 1.641 42 G N -1.558 107.281 108.800 0.065 0.000 2.613 42 G HA2 -0.131 3.848 3.960 0.032 0.000 0.199 42 G HA3 -0.131 3.848 3.960 0.032 0.000 0.199 42 G C 0.251 175.184 174.900 0.054 0.000 0.991 42 G CA -0.500 44.635 45.100 0.058 0.000 0.756 42 G HN 0.295 nan 8.290 nan 0.000 0.515 43 K N 0.745 121.181 120.400 0.059 0.000 2.760 43 K HA 0.740 5.079 4.320 0.032 0.000 0.285 43 K C 1.413 178.051 176.600 0.062 0.000 1.016 43 K CA 0.387 56.709 56.287 0.058 0.000 1.087 43 K CB -0.317 32.218 32.500 0.060 0.000 1.427 43 K HN 0.279 nan 8.250 nan 0.000 0.524 44 G N -0.370 108.471 108.800 0.067 0.000 2.494 44 G HA2 0.448 4.427 3.960 0.032 0.000 0.270 44 G HA3 0.448 4.427 3.960 0.032 0.000 0.270 44 G C -0.910 174.052 174.900 0.103 0.000 1.423 44 G CA -0.591 44.555 45.100 0.077 0.000 1.055 44 G HN 0.249 nan 8.290 nan 0.000 0.536 45 L N 0.097 121.395 121.223 0.124 0.000 2.313 45 L HA 0.454 4.813 4.340 0.032 0.000 0.283 45 L C -0.133 176.852 176.870 0.191 0.000 1.013 45 L CA -0.379 54.567 54.840 0.177 0.000 0.816 45 L CB 1.857 44.038 42.059 0.204 0.000 1.236 45 L HN 0.589 nan 8.230 nan 0.000 0.419 46 E N 3.172 123.486 120.200 0.190 0.000 2.191 46 E HA 0.142 4.511 4.350 0.032 0.000 0.263 46 E C -1.485 175.269 176.600 0.258 0.000 0.881 46 E CA -0.809 55.716 56.400 0.208 0.000 0.757 46 E CB 1.404 31.190 29.700 0.143 0.000 1.147 46 E HN 0.507 nan 8.360 nan 0.000 0.414 47 W N 6.366 127.737 121.300 0.118 0.000 2.216 47 W HA 0.178 4.856 4.660 0.031 0.000 0.326 47 W C -0.366 176.246 176.519 0.156 0.000 1.319 47 W CA -0.104 57.313 57.345 0.119 0.000 1.213 47 W CB 0.629 30.190 29.460 0.168 0.000 1.171 47 W HN 0.667 nan 8.180 nan 0.000 0.557 48 L N 4.966 125.894 121.223 -0.493 0.000 2.467 48 L HA 0.513 4.872 4.340 0.032 0.000 0.213 48 L C 1.238 177.528 176.870 -0.966 0.000 1.053 48 L CA 0.616 55.189 54.840 -0.445 0.000 0.847 48 L CB -0.469 41.597 42.059 0.013 0.000 1.075 48 L HN 0.704 nan 8.230 nan 0.000 0.479 49 G N -0.197 107.721 108.800 -1.469 0.000 2.327 49 G HA2 0.336 4.315 3.960 0.032 0.000 0.291 49 G HA3 0.336 4.315 3.960 0.032 0.000 0.291 49 G C -2.019 172.733 174.900 -0.247 0.000 1.290 49 G CA -0.274 44.121 45.100 -1.175 0.000 0.857 49 G HN -0.038 nan 8.290 nan 0.000 0.520 50 F N -1.452 118.477 119.950 -0.035 0.000 2.711 50 F HA 0.909 5.455 4.527 0.031 0.000 0.313 50 F C -1.179 174.649 175.800 0.047 0.000 1.141 50 F CA -1.574 56.522 58.000 0.159 0.000 0.941 50 F CB 1.288 40.540 39.000 0.420 0.000 1.349 50 F HN 0.774 nan 8.300 nan 0.000 0.464 51 I N 0.629 121.508 120.570 0.515 0.000 3.145 51 I HA 0.583 4.772 4.170 0.032 0.000 0.313 51 I C 1.086 177.274 176.117 0.118 0.000 1.122 51 I CA -0.491 60.988 61.300 0.297 0.000 0.987 51 I CB 2.171 40.277 38.000 0.177 0.000 1.236 51 I HN 1.278 nan 8.210 nan 0.000 0.453 52 A N 3.109 125.772 122.820 -0.262 0.000 4.546 52 A HA -0.357 3.982 4.320 0.032 0.000 0.248 52 A C 0.937 178.439 177.584 -0.137 0.000 0.629 52 A CA 2.905 54.849 52.037 -0.155 0.000 1.060 52 A CB -2.019 16.926 19.000 -0.093 0.000 0.970 52 A HN 0.875 nan 8.150 nan 0.000 0.526 53 N N -1.960 116.628 118.700 -0.187 0.000 2.187 53 N HA 0.423 5.182 4.740 0.032 0.000 0.212 53 N C 1.021 176.440 175.510 -0.152 0.000 1.152 53 N CA 1.380 54.369 53.050 -0.102 0.000 0.872 53 N CB 0.859 39.362 38.487 0.028 0.000 1.025 53 N HN 1.336 nan 8.380 nan 0.000 0.514 54 G N 0.640 109.251 108.800 -0.315 0.000 2.143 54 G HA2 -0.351 3.628 3.960 0.032 0.000 0.248 54 G HA3 -0.351 3.628 3.960 0.032 0.000 0.248 54 G C -0.417 174.383 174.900 -0.167 0.000 0.991 54 G CA 0.076 45.018 45.100 -0.263 0.000 0.689 54 G HN 0.304 nan 8.290 nan 0.000 0.522 55 Y N -1.156 119.109 120.300 -0.058 0.000 3.234 55 Y HA -0.241 4.328 4.550 0.032 0.000 0.207 55 Y C 1.453 177.354 175.900 0.001 0.000 1.316 55 Y CA 1.266 59.328 58.100 -0.062 0.000 1.309 55 Y CB -2.811 35.632 38.460 -0.028 0.000 1.408 55 Y HN 1.150 nan 8.280 nan 0.000 0.544 56 T N -1.641 112.987 114.554 0.123 0.000 2.907 56 T HA 0.591 4.960 4.350 0.032 0.000 0.298 56 T C 0.601 175.394 174.700 0.156 0.000 1.017 56 T CA -0.091 62.097 62.100 0.148 0.000 1.118 56 T CB 1.985 70.950 68.868 0.161 0.000 0.948 56 T HN 0.506 nan 8.240 nan 0.000 0.531 57 T N 0.309 114.883 114.554 0.032 0.000 2.943 57 T HA 0.711 5.080 4.350 0.032 0.000 0.284 57 T C -0.641 173.771 174.700 -0.479 0.000 1.015 57 T CA -0.860 61.107 62.100 -0.223 0.000 1.042 57 T CB 1.648 70.399 68.868 -0.195 0.000 1.055 57 T HN 0.747 nan 8.240 nan 0.000 0.500 58 E N 0.075 119.675 120.200 -0.999 0.000 2.331 58 E HA 0.596 4.965 4.350 0.032 0.000 0.275 58 E C -2.015 174.061 176.600 -0.872 0.000 0.895 58 E CA -0.661 55.276 56.400 -0.772 0.000 0.753 58 E CB 1.605 30.739 29.700 -0.943 0.000 1.216 58 E HN 0.732 nan 8.360 nan 0.000 0.434 59 Y N -0.050 120.184 120.300 -0.109 0.000 2.581 59 Y HA 0.469 5.038 4.550 0.031 0.000 0.345 59 Y C 0.101 175.985 175.900 -0.027 0.000 1.036 59 Y CA -1.136 56.845 58.100 -0.198 0.000 1.042 59 Y CB 1.977 40.354 38.460 -0.139 0.000 1.289 59 Y HN 0.474 nan 8.280 nan 0.000 0.471 60 S N 0.152 115.892 115.700 0.066 0.000 2.601 60 S HA 0.506 4.995 4.470 0.032 0.000 0.271 60 S C 1.051 175.712 174.600 0.103 0.000 1.305 60 S CA -0.236 58.090 58.200 0.209 0.000 1.022 60 S CB 1.515 64.831 63.200 0.194 0.000 0.940 60 S HN 0.937 nan 8.310 nan 0.000 0.525 61 A N 2.021 124.904 122.820 0.105 0.000 1.978 61 A HA -0.075 4.264 4.320 0.032 0.000 0.220 61 A C 2.367 179.939 177.584 -0.021 0.000 1.170 61 A CA 1.830 53.892 52.037 0.042 0.000 0.636 61 A CB -1.534 17.498 19.000 0.052 0.000 0.810 61 A HN 1.326 nan 8.150 nan 0.000 0.448 62 S N -0.475 115.211 115.700 -0.024 0.000 2.447 62 S HA -0.044 4.445 4.470 0.032 0.000 0.233 62 S C 1.293 175.758 174.600 -0.225 0.000 1.006 62 S CA 1.408 59.558 58.200 -0.084 0.000 0.957 62 S CB -0.543 62.632 63.200 -0.041 0.000 0.773 62 S HN 1.215 nan 8.310 nan 0.000 0.507 63 V N -2.929 116.811 119.914 -0.290 0.000 3.398 63 V HA 0.465 4.604 4.120 0.032 0.000 0.298 63 V C 0.275 176.114 176.094 -0.426 0.000 1.496 63 V CA -0.589 61.354 62.300 -0.595 0.000 1.044 63 V CB -0.691 30.570 31.823 -0.938 0.000 0.880 63 V HN 0.277 nan 8.190 nan 0.000 0.443 64 K N 1.611 121.867 120.400 -0.239 0.000 2.447 64 K HA 0.456 4.795 4.320 0.032 0.000 0.281 64 K C 1.280 177.748 176.600 -0.221 0.000 1.031 64 K CA 1.343 57.492 56.287 -0.230 0.000 1.019 64 K CB 0.207 32.661 32.500 -0.077 0.000 0.918 64 K HN 0.796 nan 8.250 nan 0.000 0.476 65 G N 3.961 112.602 108.800 -0.264 0.000 2.254 65 G HA2 -0.251 3.728 3.960 0.032 0.000 0.225 65 G HA3 -0.251 3.728 3.960 0.032 0.000 0.225 65 G C 0.934 175.749 174.900 -0.142 0.000 1.003 65 G CA 0.265 45.262 45.100 -0.172 0.000 0.622 65 G HN 0.664 nan 8.290 nan 0.000 0.507 66 R N -1.100 119.304 120.500 -0.160 0.000 2.119 66 R HA 0.389 4.748 4.340 0.032 0.000 0.202 66 R C 0.430 176.844 176.300 0.190 0.000 1.114 66 R CA 0.304 56.395 56.100 -0.015 0.000 1.089 66 R CB 0.112 30.379 30.300 -0.055 0.000 1.000 66 R HN 0.226 nan 8.270 nan 0.000 0.487 67 F N 1.432 121.251 119.950 -0.218 0.000 2.375 67 F HA 0.360 4.906 4.527 0.031 0.000 0.333 67 F C 0.277 175.889 175.800 -0.313 0.000 1.104 67 F CA -0.748 57.124 58.000 -0.214 0.000 1.149 67 F CB 1.392 40.306 39.000 -0.143 0.000 1.190 67 F HN -0.209 nan 8.300 nan 0.000 0.533 68 T N 4.324 118.890 114.554 0.021 0.000 2.937 68 T HA 0.556 4.925 4.350 0.032 0.000 0.297 68 T C -0.263 174.554 174.700 0.194 0.000 0.991 68 T CA -0.415 61.717 62.100 0.054 0.000 0.990 68 T CB 1.073 69.939 68.868 -0.004 0.000 0.991 68 T HN 0.243 nan 8.240 nan 0.000 0.440 69 I N 3.294 124.112 120.570 0.413 0.000 2.385 69 I HA 0.636 4.825 4.170 0.032 0.000 0.294 69 I C 0.538 176.817 176.117 0.270 0.000 0.988 69 I CA -0.380 61.108 61.300 0.314 0.000 1.265 69 I CB 1.492 39.682 38.000 0.316 0.000 1.388 69 I HN 0.713 nan 8.210 nan 0.000 0.480 70 S N 5.596 121.467 115.700 0.284 0.000 2.638 70 S HA 0.858 5.347 4.470 0.032 0.000 0.274 70 S C -0.846 173.927 174.600 0.289 0.000 1.157 70 S CA -1.093 57.256 58.200 0.248 0.000 0.826 70 S CB 2.553 65.886 63.200 0.222 0.000 1.139 70 S HN 0.803 nan 8.310 nan 0.000 0.474 71 R N -0.336 120.284 120.500 0.200 0.000 2.774 71 R HA 0.777 5.136 4.340 0.032 0.000 0.272 71 R C -2.269 174.130 176.300 0.165 0.000 1.000 71 R CA -0.726 55.488 56.100 0.190 0.000 0.906 71 R CB 1.383 31.779 30.300 0.160 0.000 1.227 71 R HN 0.550 nan 8.270 nan 0.000 0.468 72 D N 0.820 121.334 120.400 0.190 0.000 2.440 72 D HA 0.173 4.832 4.640 0.032 0.000 0.252 72 D C 0.226 176.602 176.300 0.126 0.000 1.180 72 D CA -0.670 53.417 54.000 0.144 0.000 0.894 72 D CB 1.849 42.773 40.800 0.207 0.000 1.111 72 D HN 0.714 nan 8.370 nan 0.000 0.544 73 K N 1.764 122.242 120.400 0.131 0.000 2.074 73 K HA -0.191 4.148 4.320 0.032 0.000 0.209 73 K C 1.517 178.171 176.600 0.091 0.000 1.048 73 K CA 1.893 58.294 56.287 0.191 0.000 0.926 73 K CB 0.061 32.629 32.500 0.113 0.000 0.713 73 K HN 0.376 nan 8.250 nan 0.000 0.444 74 S N -0.018 115.706 115.700 0.041 0.000 2.442 74 S HA -0.091 4.398 4.470 0.032 0.000 0.236 74 S C 1.493 176.072 174.600 -0.035 0.000 1.007 74 S CA 0.999 59.205 58.200 0.009 0.000 0.965 74 S CB -0.023 63.185 63.200 0.013 0.000 0.773 74 S HN 0.347 nan 8.310 nan 0.000 0.504 75 K N 0.270 120.628 120.400 -0.069 0.000 2.373 75 K HA 0.301 4.640 4.320 0.032 0.000 0.200 75 K C -0.065 176.345 176.600 -0.317 0.000 1.054 75 K CA 0.388 56.594 56.287 -0.135 0.000 1.065 75 K CB 0.483 32.941 32.500 -0.071 0.000 0.886 75 K HN 0.254 nan 8.250 nan 0.000 0.546 76 S N 1.358 116.763 115.700 -0.493 0.000 3.682 76 S HA -0.118 4.371 4.470 0.032 0.000 0.354 76 S C -0.388 173.411 174.600 -1.336 0.000 1.034 76 S CA 0.925 58.400 58.200 -1.208 0.000 1.084 76 S CB -1.307 61.462 63.200 -0.718 0.000 0.903 76 S HN 0.333 nan 8.310 nan 0.000 0.470 77 T N 1.282 115.265 114.554 -0.953 0.000 2.861 77 T HA 0.679 5.048 4.350 0.032 0.000 0.287 77 T C -0.471 173.895 174.700 -0.556 0.000 1.003 77 T CA -0.609 61.088 62.100 -0.672 0.000 0.977 77 T CB 1.860 70.431 68.868 -0.496 0.000 0.996 77 T HN 0.244 nan 8.240 nan 0.000 0.448 78 L N 3.187 124.158 121.223 -0.419 0.000 2.334 78 L HA 0.737 5.096 4.340 0.032 0.000 0.273 78 L C -1.761 174.962 176.870 -0.245 0.000 1.013 78 L CA -0.511 54.247 54.840 -0.136 0.000 0.816 78 L CB 0.873 42.993 42.059 0.102 0.000 1.278 78 L HN 0.608 nan 8.230 nan 0.000 0.431 79 Y N 4.133 124.652 120.300 0.364 0.000 2.536 79 Y HA 0.688 5.257 4.550 0.031 0.000 0.347 79 Y C -0.940 175.030 175.900 0.116 0.000 1.000 79 Y CA -0.950 57.294 58.100 0.240 0.000 1.051 79 Y CB 1.890 40.401 38.460 0.084 0.000 1.259 79 Y HN 0.463 nan 8.280 nan 0.000 0.468 80 L N 2.832 124.008 121.223 -0.078 0.000 2.427 80 L HA 0.496 4.855 4.340 0.032 0.000 0.264 80 L C -0.960 175.673 176.870 -0.395 0.000 0.989 80 L CA -0.595 53.943 54.840 -0.504 0.000 0.865 80 L CB 1.158 42.383 42.059 -1.389 0.000 1.209 80 L HN 0.674 nan 8.230 nan 0.000 0.430 81 Q N 4.076 123.733 119.800 -0.239 0.000 2.259 81 Q HA 0.842 5.201 4.340 0.032 0.000 0.249 81 Q C -1.712 174.098 176.000 -0.317 0.000 0.914 81 Q CA 0.100 55.765 55.803 -0.231 0.000 0.904 81 Q CB 1.208 29.873 28.738 -0.122 0.000 1.213 81 Q HN 0.722 nan 8.270 nan 0.000 0.428 82 L N 2.420 123.685 121.223 0.069 0.000 2.731 82 L HA 0.379 4.738 4.340 0.032 0.000 0.256 82 L C -1.035 175.881 176.870 0.076 0.000 0.947 82 L CA -0.605 54.289 54.840 0.090 0.000 0.914 82 L CB 2.297 44.373 42.059 0.028 0.000 1.470 82 L HN 0.696 nan 8.230 nan 0.000 0.421 83 Q N -0.072 119.787 119.800 0.098 0.000 2.605 83 Q HA 0.609 4.968 4.340 0.032 0.000 0.296 83 Q C 0.499 176.552 176.000 0.089 0.000 1.056 83 Q CA -0.192 55.657 55.803 0.078 0.000 0.778 83 Q CB 2.267 31.044 28.738 0.065 0.000 1.497 83 Q HN 0.734 nan 8.270 nan 0.000 0.443 84 A N 0.888 123.754 122.820 0.076 0.000 1.917 84 A HA -0.237 4.102 4.320 0.032 0.000 0.219 84 A C 1.425 179.065 177.584 0.094 0.000 1.182 84 A CA 2.131 54.217 52.037 0.083 0.000 0.633 84 A CB -0.513 18.527 19.000 0.067 0.000 0.819 84 A HN 0.751 nan 8.150 nan 0.000 0.448 85 E N 0.151 120.403 120.200 0.088 0.000 2.516 85 E HA -0.095 4.274 4.350 0.032 0.000 0.199 85 E C -0.090 176.584 176.600 0.124 0.000 1.069 85 E CA 0.765 57.219 56.400 0.090 0.000 0.876 85 E CB -0.373 29.368 29.700 0.068 0.000 0.843 85 E HN 0.575 nan 8.360 nan 0.000 0.530 86 D N 0.992 121.491 120.400 0.163 0.000 2.349 86 D HA 0.055 4.714 4.640 0.032 0.000 0.214 86 D C -0.220 176.246 176.300 0.276 0.000 1.063 86 D CA 0.115 54.273 54.000 0.263 0.000 0.847 86 D CB 0.357 41.348 40.800 0.318 0.000 0.933 86 D HN -0.073 nan 8.370 nan 0.000 0.513 87 S N 0.855 116.667 115.700 0.186 0.000 2.430 87 S HA 0.531 5.020 4.470 0.032 0.000 0.282 87 S C 0.234 174.928 174.600 0.157 0.000 1.186 87 S CA -0.330 57.972 58.200 0.169 0.000 1.060 87 S CB 0.995 64.275 63.200 0.133 0.000 0.966 87 S HN 0.333 nan 8.310 nan 0.000 0.501 88 A N 3.513 126.451 122.820 0.196 0.000 2.483 88 A HA 0.617 4.956 4.320 0.032 0.000 0.294 88 A C -1.482 176.155 177.584 0.088 0.000 1.077 88 A CA -0.878 51.202 52.037 0.072 0.000 0.633 88 A CB 0.525 19.471 19.000 -0.089 0.000 1.318 88 A HN 0.622 nan 8.150 nan 0.000 0.455 89 I N 0.999 121.531 120.570 -0.063 0.000 2.342 89 I HA 0.359 4.548 4.170 0.032 0.000 0.291 89 I C -1.233 174.694 176.117 -0.318 0.000 1.010 89 I CA -0.203 61.006 61.300 -0.152 0.000 1.308 89 I CB 0.733 38.559 38.000 -0.291 0.000 1.400 89 I HN 0.512 nan 8.210 nan 0.000 0.488 90 Y N 6.116 126.278 120.300 -0.230 0.000 2.335 90 Y HA 0.417 4.986 4.550 0.031 0.000 0.339 90 Y C -0.570 175.328 175.900 -0.005 0.000 0.987 90 Y CA -0.534 57.547 58.100 -0.032 0.000 1.140 90 Y CB 0.706 39.202 38.460 0.060 0.000 1.173 90 Y HN 0.328 nan 8.280 nan 0.000 0.486 91 Y N 1.885 122.416 120.300 0.385 0.000 2.360 91 Y HA 0.487 5.056 4.550 0.031 0.000 0.337 91 Y C 0.208 176.118 175.900 0.017 0.000 1.039 91 Y CA -1.498 56.758 58.100 0.261 0.000 1.109 91 Y CB 1.093 39.770 38.460 0.362 0.000 1.201 91 Y HN 0.663 nan 8.280 nan 0.000 0.458 92 c N 0.860 119.359 118.600 -0.169 0.000 2.319 92 c HA 0.842 5.431 4.570 0.032 0.000 0.335 92 c C 0.249 174.096 174.090 -0.406 0.000 1.274 92 c CA -0.440 55.420 56.329 -0.781 0.000 1.806 92 c CB 0.299 42.112 42.510 -1.162 0.000 2.329 92 c HN 0.924 nan 8.230 nan 0.000 0.524 93 T N 2.302 116.556 114.554 -0.500 0.000 2.930 93 T HA 0.590 4.958 4.350 0.032 0.000 0.290 93 T C -0.837 173.710 174.700 -0.254 0.000 1.052 93 T CA -0.488 61.304 62.100 -0.513 0.000 1.017 93 T CB 1.299 69.476 68.868 -1.151 0.000 1.137 93 T HN 0.896 nan 8.240 nan 0.000 0.511 94 R N 2.432 122.836 120.500 -0.160 0.000 2.445 94 R HA 0.330 4.689 4.340 0.032 0.000 0.308 94 R C -1.254 175.066 176.300 0.033 0.000 0.961 94 R CA -0.525 55.538 56.100 -0.062 0.000 0.862 94 R CB 1.442 31.616 30.300 -0.209 0.000 1.144 94 R HN 0.740 nan 8.270 nan 0.000 0.447 95 D N 2.366 122.827 120.400 0.102 0.000 2.264 95 D HA 0.080 4.739 4.640 0.032 0.000 0.250 95 D C 0.999 177.339 176.300 0.067 0.000 1.113 95 D CA -0.218 53.808 54.000 0.042 0.000 0.871 95 D CB 1.382 42.190 40.800 0.012 0.000 1.167 95 D HN 0.380 nan 8.370 nan 0.000 0.447 96 R N 2.716 123.206 120.500 -0.016 0.000 2.092 96 R HA 0.038 4.397 4.340 0.032 0.000 0.231 96 R C 0.929 177.271 176.300 0.070 0.000 1.119 96 R CA 1.642 57.776 56.100 0.056 0.000 0.970 96 R CB -0.263 30.018 30.300 -0.032 0.000 0.864 96 R HN 0.489 nan 8.270 nan 0.000 0.440 97 G N -1.417 107.334 108.800 -0.080 0.000 3.310 97 G HA2 0.344 4.323 3.960 0.032 0.000 0.174 97 G HA3 0.344 4.323 3.960 0.032 0.000 0.174 97 G C -1.406 173.272 174.900 -0.369 0.000 1.097 97 G CA -0.484 44.516 45.100 -0.166 0.000 0.795 97 G HN 0.126 nan 8.290 nan 0.000 0.670 98 L N 1.220 122.165 121.223 -0.463 0.000 2.294 98 L HA 0.630 4.989 4.340 0.032 0.000 0.283 98 L C -0.132 176.405 176.870 -0.555 0.000 1.015 98 L CA -0.643 53.732 54.840 -0.775 0.000 0.831 98 L CB 0.686 42.382 42.059 -0.605 0.000 1.217 98 L HN 0.611 nan 8.230 nan 0.000 0.420 99 R N 4.286 124.420 120.500 -0.610 0.000 2.555 99 R HA -0.198 4.161 4.340 0.032 0.000 0.307 99 R C -1.734 174.354 176.300 -0.352 0.000 1.019 99 R CA 0.656 56.514 56.100 -0.403 0.000 0.859 99 R CB -1.330 28.806 30.300 -0.273 0.000 2.370 99 R HN 0.389 nan 8.270 nan 0.000 0.504 100 F N 1.625 121.527 119.950 -0.081 0.000 2.771 100 F HA 0.168 4.714 4.527 0.032 0.000 0.365 100 F C 0.996 176.739 175.800 -0.094 0.000 1.169 100 F CA -1.504 56.387 58.000 -0.183 0.000 1.093 100 F CB 1.107 39.857 39.000 -0.417 0.000 1.363 100 F HN 0.237 nan 8.300 nan 0.000 0.496 101 D N 0.343 120.714 120.400 -0.047 0.000 2.277 101 D HA -0.080 4.579 4.640 0.032 0.000 0.208 101 D C -0.181 175.839 176.300 -0.467 0.000 0.962 101 D CA 1.089 54.956 54.000 -0.221 0.000 0.865 101 D CB -0.036 40.601 40.800 -0.272 0.000 0.939 101 D HN 0.309 nan 8.370 nan 0.000 0.510 102 Y N -1.506 118.799 120.300 0.008 0.000 2.477 102 Y HA 0.466 5.034 4.550 0.031 0.000 0.347 102 Y C -0.946 174.970 175.900 0.027 0.000 0.981 102 Y CA -1.185 56.943 58.100 0.045 0.000 1.033 102 Y CB 1.580 39.959 38.460 -0.136 0.000 1.245 102 Y HN -0.225 nan 8.280 nan 0.000 0.455 103 W N 0.577 121.935 121.300 0.095 0.000 2.950 103 W HA 0.723 5.403 4.660 0.033 0.000 0.340 103 W C 0.182 176.741 176.519 0.068 0.000 1.139 103 W CA -1.269 56.094 57.345 0.031 0.000 1.188 103 W CB 1.531 30.950 29.460 -0.069 0.000 1.426 103 W HN 0.692 nan 8.180 nan 0.000 0.531 104 G N 0.479 109.483 108.800 0.340 0.000 2.522 104 G HA2 0.267 4.246 3.960 0.032 0.000 0.304 104 G HA3 0.267 4.246 3.960 0.032 0.000 0.304 104 G C 0.156 175.270 174.900 0.356 0.000 1.210 104 G CA -0.349 44.906 45.100 0.259 0.000 0.960 104 G HN 0.396 nan 8.290 nan 0.000 0.497 105 Q N -0.511 119.445 119.800 0.260 0.000 2.451 105 Q HA 0.205 4.564 4.340 0.032 0.000 0.206 105 Q C 1.248 177.428 176.000 0.301 0.000 0.947 105 Q CA 0.827 56.791 55.803 0.268 0.000 0.937 105 Q CB 0.211 29.039 28.738 0.150 0.000 1.025 105 Q HN 1.159 nan 8.270 nan 0.000 0.511 106 G N 0.349 109.287 108.800 0.230 0.000 2.690 106 G HA2 -0.170 3.809 3.960 0.032 0.000 0.686 106 G HA3 -0.170 3.809 3.960 0.032 0.000 0.686 106 G C -0.820 174.082 174.900 0.003 0.000 1.277 106 G CA -0.190 44.895 45.100 -0.025 0.000 0.799 106 G HN 0.086 nan 8.290 nan 0.000 0.613 107 T N 0.364 114.919 114.554 0.002 0.000 2.937 107 T HA 0.536 4.905 4.350 0.032 0.000 0.297 107 T C -0.304 174.408 174.700 0.019 0.000 0.991 107 T CA -0.398 61.714 62.100 0.019 0.000 0.990 107 T CB 1.069 69.966 68.868 0.047 0.000 0.991 107 T HN 1.417 nan 8.240 nan 0.000 0.440 108 L N 6.674 127.890 121.223 -0.011 0.000 2.360 108 L HA 0.619 4.978 4.340 0.032 0.000 0.276 108 L C -0.724 176.141 176.870 -0.008 0.000 1.121 108 L CA 0.246 55.087 54.840 0.003 0.000 0.845 108 L CB 0.704 42.744 42.059 -0.031 0.000 1.143 108 L HN 0.453 nan 8.230 nan 0.000 0.452 109 V N 4.329 124.271 119.914 0.047 0.000 2.459 109 V HA 0.540 4.678 4.120 0.032 0.000 0.295 109 V C -0.080 176.034 176.094 0.034 0.000 1.029 109 V CA -0.495 61.796 62.300 -0.016 0.000 0.874 109 V CB 1.869 33.624 31.823 -0.114 0.000 0.985 109 V HN 0.844 nan 8.190 nan 0.000 0.438 110 T N 4.020 118.574 114.554 0.000 0.000 2.864 110 T HA 0.393 4.762 4.350 0.032 0.000 0.299 110 T C -0.444 174.294 174.700 0.063 0.000 1.011 110 T CA -0.333 61.789 62.100 0.037 0.000 0.975 110 T CB 1.349 70.201 68.868 -0.025 0.000 0.962 110 T HN 0.306 nan 8.240 nan 0.000 0.448 111 V N 3.565 123.535 119.914 0.094 0.000 2.320 111 V HA 0.664 4.803 4.120 0.032 0.000 0.265 111 V C 0.237 176.406 176.094 0.126 0.000 1.048 111 V CA -0.231 62.124 62.300 0.091 0.000 0.865 111 V CB 0.638 32.510 31.823 0.081 0.000 1.043 111 V HN 0.887 nan 8.190 nan 0.000 0.474 112 S N 2.726 118.514 115.700 0.147 0.000 2.550 112 S HA 0.417 4.906 4.470 0.032 0.000 0.270 112 S C 0.837 175.512 174.600 0.125 0.000 1.145 112 S CA 0.108 58.408 58.200 0.168 0.000 0.852 112 S CB 2.253 65.650 63.200 0.327 0.000 1.119 112 S HN 0.777 nan 8.310 nan 0.000 0.465 113 S N 2.014 117.755 115.700 0.068 0.000 2.528 113 S HA 0.409 4.898 4.470 0.032 0.000 0.219 113 S C 0.966 175.579 174.600 0.022 0.000 0.985 113 S CA 0.226 58.449 58.200 0.038 0.000 0.914 113 S CB -0.328 62.879 63.200 0.012 0.000 0.776 113 S HN 1.069 nan 8.310 nan 0.000 0.526 114 A N 1.700 124.515 122.820 -0.007 0.000 2.386 114 A HA 0.604 4.943 4.320 0.032 0.000 0.246 114 A C 0.489 178.108 177.584 0.059 0.000 1.089 114 A CA -0.290 51.684 52.037 -0.104 0.000 0.790 114 A CB 0.128 18.829 19.000 -0.498 0.000 1.042 114 A HN 0.368 nan 8.150 nan 0.000 0.497 115 S N -0.794 114.933 115.700 0.045 0.000 2.681 115 S HA 0.517 5.006 4.470 0.032 0.000 0.299 115 S C 0.056 174.820 174.600 0.273 0.000 1.113 115 S CA -0.489 57.795 58.200 0.141 0.000 1.013 115 S CB 1.349 64.593 63.200 0.074 0.000 1.076 115 S HN 0.741 nan 8.310 nan 0.000 0.534 116 T N 2.790 117.490 114.554 0.244 0.000 2.834 116 T HA 0.252 4.621 4.350 0.032 0.000 0.298 116 T C -0.077 174.761 174.700 0.230 0.000 0.966 116 T CA 0.128 62.391 62.100 0.271 0.000 1.141 116 T CB -0.003 68.970 68.868 0.174 0.000 0.905 116 T HN 0.410 nan 8.240 nan 0.000 0.535 117 K N 2.201 122.770 120.400 0.282 0.000 2.541 117 K HA 0.538 4.877 4.320 0.032 0.000 0.250 117 K C 0.260 176.960 176.600 0.167 0.000 0.950 117 K CA -0.693 55.709 56.287 0.192 0.000 0.805 117 K CB 1.357 33.950 32.500 0.154 0.000 1.166 117 K HN 0.740 nan 8.250 nan 0.000 0.430 118 G N 4.069 112.937 108.800 0.114 0.000 2.527 118 G HA2 0.276 4.255 3.960 0.032 0.000 0.248 118 G HA3 0.276 4.255 3.960 0.032 0.000 0.248 118 G C -2.358 172.521 174.900 -0.035 0.000 1.231 118 G CA -0.874 44.248 45.100 0.037 0.000 0.838 118 G HN 0.462 nan 8.290 nan 0.000 0.570 119 P HA 0.325 nan 4.420 nan 0.000 0.280 119 P C -0.600 176.624 177.300 -0.126 0.000 1.272 119 P CA -0.495 62.562 63.100 -0.071 0.000 0.819 119 P CB 1.702 33.323 31.700 -0.132 0.000 1.122 120 S N -0.234 115.353 115.700 -0.188 0.000 2.472 120 S HA 0.409 4.898 4.470 0.032 0.000 0.303 120 S C -0.345 173.887 174.600 -0.613 0.000 1.099 120 S CA -0.589 57.353 58.200 -0.429 0.000 1.077 120 S CB 0.851 63.739 63.200 -0.519 0.000 1.031 120 S HN 0.180 nan 8.310 nan 0.000 0.487 121 V N 4.825 124.379 119.914 -0.600 0.000 2.334 121 V HA 0.506 4.645 4.120 0.032 0.000 0.281 121 V C -1.117 174.710 176.094 -0.445 0.000 1.016 121 V CA -0.523 61.522 62.300 -0.426 0.000 0.832 121 V CB 0.141 31.830 31.823 -0.224 0.000 0.999 121 V HN 0.695 nan 8.190 nan 0.000 0.439 122 F N 6.386 126.356 119.950 0.035 0.000 2.480 122 F HA 0.646 5.178 4.527 0.009 0.000 0.329 122 F C -2.018 173.818 175.800 0.060 0.000 1.091 122 F CA -3.040 54.986 58.000 0.043 0.000 0.972 122 F CB 1.811 40.837 39.000 0.044 0.000 1.150 122 F HN 0.276 nan 8.300 nan 0.000 0.467 123 P HA 0.285 nan 4.420 nan 0.000 0.278 123 P C -1.054 176.358 177.300 0.186 0.000 1.238 123 P CA -0.202 63.019 63.100 0.201 0.000 0.794 123 P CB 1.544 33.346 31.700 0.169 0.000 0.955 124 L N 2.367 123.702 121.223 0.186 0.000 2.318 124 L HA 0.656 5.015 4.340 0.032 0.000 0.277 124 L C 0.197 177.133 176.870 0.110 0.000 1.008 124 L CA -0.476 54.449 54.840 0.143 0.000 0.846 124 L CB 1.258 43.410 42.059 0.156 0.000 1.220 124 L HN 0.440 nan 8.230 nan 0.000 0.423 125 A N 4.937 127.805 122.820 0.081 0.000 2.475 125 A HA 0.948 5.287 4.320 0.032 0.000 0.301 125 A C -2.531 175.076 177.584 0.037 0.000 1.059 125 A CA -1.076 50.995 52.037 0.057 0.000 0.710 125 A CB 1.369 20.410 19.000 0.068 0.000 1.288 125 A HN 0.472 nan 8.150 nan 0.000 0.408 126 P HA 0.286 nan 4.420 nan 0.000 0.274 126 P C 0.646 177.957 177.300 0.018 0.000 1.246 126 P CA -0.444 62.665 63.100 0.016 0.000 0.795 126 P CB 0.783 32.487 31.700 0.007 0.000 1.006 127 C N 0.038 119.346 119.300 0.013 0.000 2.429 127 C HA -0.010 4.469 4.460 0.032 0.000 0.277 127 C C 1.586 176.584 174.990 0.014 0.000 1.262 127 C CA 1.378 60.403 59.018 0.013 0.000 1.733 127 C CB -1.160 26.585 27.740 0.008 0.000 2.010 127 C HN 0.833 nan 8.230 nan 0.000 0.483 128 S N -1.357 114.350 115.700 0.012 0.000 2.546 128 S HA 0.436 4.925 4.470 0.032 0.000 0.274 128 S C 0.164 174.771 174.600 0.012 0.000 1.121 128 S CA -0.705 57.503 58.200 0.013 0.000 0.887 128 S CB 1.213 64.420 63.200 0.010 0.000 1.094 128 S HN 0.385 nan 8.310 nan 0.000 0.474 129 R N 1.657 122.166 120.500 0.014 0.000 2.083 129 R HA -0.064 4.295 4.340 0.032 0.000 0.237 129 R C 0.285 176.589 176.300 0.008 0.000 1.137 129 R CA 1.704 57.812 56.100 0.012 0.000 0.951 129 R CB -0.844 29.467 30.300 0.018 0.000 0.851 129 R HN 1.371 nan 8.270 nan 0.000 0.434 130 S N -0.736 114.969 115.700 0.008 0.000 3.232 130 S HA -0.109 4.380 4.470 0.032 0.000 0.706 130 S C 0.689 175.292 174.600 0.005 0.000 0.765 130 S CA 0.615 58.818 58.200 0.006 0.000 1.402 130 S CB -0.851 62.351 63.200 0.003 0.000 1.062 130 S HN 0.697 nan 8.310 nan 0.000 0.744 131 T N 2.435 116.993 114.554 0.006 0.000 3.072 131 T HA 0.019 4.388 4.350 0.032 0.000 0.266 131 T C 1.862 176.564 174.700 0.004 0.000 1.127 131 T CA 1.377 63.481 62.100 0.006 0.000 1.107 131 T CB -0.246 68.626 68.868 0.007 0.000 0.910 131 T HN 0.603 nan 8.240 nan 0.000 0.513 132 S N 1.608 117.310 115.700 0.003 0.000 2.338 132 S HA -0.011 4.478 4.470 0.032 0.000 0.218 132 S C 0.812 175.413 174.600 0.001 0.000 1.032 132 S CA 0.769 58.970 58.200 0.002 0.000 0.999 132 S CB -0.238 62.963 63.200 0.002 0.000 0.905 132 S HN 0.704 nan 8.310 nan 0.000 0.439 133 E N 1.605 121.806 120.200 0.000 0.000 2.316 133 E HA 0.167 4.536 4.350 0.032 0.000 0.275 133 E C 0.694 177.292 176.600 -0.003 0.000 1.029 133 E CA -0.032 56.367 56.400 -0.002 0.000 0.871 133 E CB 0.845 30.543 29.700 -0.003 0.000 1.022 133 E HN 0.403 nan 8.360 nan 0.000 0.418 134 S N 1.480 117.178 115.700 -0.004 0.000 2.496 134 S HA -0.019 4.470 4.470 0.032 0.000 0.224 134 S C 0.780 175.374 174.600 -0.009 0.000 0.996 134 S CA 0.040 58.238 58.200 -0.004 0.000 0.927 134 S CB 0.271 63.469 63.200 -0.003 0.000 0.774 134 S HN 0.342 nan 8.310 nan 0.000 0.524 135 T N 2.039 116.585 114.554 -0.014 0.000 2.829 135 T HA 0.784 5.153 4.350 0.032 0.000 0.280 135 T C -0.546 174.135 174.700 -0.033 0.000 0.999 135 T CA -0.411 61.673 62.100 -0.027 0.000 0.983 135 T CB 1.712 70.564 68.868 -0.027 0.000 0.968 135 T HN 0.427 nan 8.240 nan 0.000 0.446 136 A N 1.860 124.648 122.820 -0.053 0.000 2.413 136 A HA 0.944 5.283 4.320 0.032 0.000 0.307 136 A C -0.633 176.889 177.584 -0.103 0.000 1.087 136 A CA -0.924 51.076 52.037 -0.062 0.000 0.750 136 A CB 1.332 20.299 19.000 -0.055 0.000 1.296 136 A HN 1.050 nan 8.150 nan 0.000 0.423 137 A N 1.273 124.041 122.820 -0.087 0.000 2.330 137 A HA 0.801 5.140 4.320 0.032 0.000 0.327 137 A C -0.596 176.918 177.584 -0.117 0.000 1.155 137 A CA -0.383 51.588 52.037 -0.110 0.000 0.803 137 A CB 0.568 19.540 19.000 -0.047 0.000 1.208 137 A HN 0.835 nan 8.150 nan 0.000 0.477 138 L N 0.956 122.063 121.223 -0.193 0.000 2.230 138 L HA 0.959 5.318 4.340 0.032 0.000 0.255 138 L C 0.611 177.437 176.870 -0.073 0.000 1.039 138 L CA -0.663 54.094 54.840 -0.138 0.000 0.846 138 L CB 2.437 44.346 42.059 -0.250 0.000 1.419 138 L HN 1.003 nan 8.230 nan 0.000 0.435 139 G N -0.999 107.900 108.800 0.165 0.000 2.320 139 G HA2 0.453 4.432 3.960 0.032 0.000 0.296 139 G HA3 0.453 4.432 3.960 0.032 0.000 0.296 139 G C -2.359 172.850 174.900 0.514 0.000 1.306 139 G CA -0.399 44.952 45.100 0.419 0.000 0.836 139 G HN 0.609 nan 8.290 nan 0.000 0.517 140 c N -0.661 118.197 118.600 0.430 0.000 2.686 140 c HA 0.693 5.282 4.570 0.032 0.000 0.318 140 c C -0.717 173.492 174.090 0.198 0.000 1.160 140 c CA -0.571 55.895 56.329 0.229 0.000 1.396 140 c CB 0.971 43.501 42.510 0.034 0.000 1.924 140 c HN 0.881 nan 8.230 nan 0.000 0.471 141 L N 4.353 125.682 121.223 0.177 0.000 2.277 141 L HA 0.643 5.002 4.340 0.032 0.000 0.284 141 L C -0.560 176.376 176.870 0.110 0.000 1.028 141 L CA 0.146 55.095 54.840 0.182 0.000 0.835 141 L CB 1.012 43.216 42.059 0.243 0.000 1.215 141 L HN 0.520 nan 8.230 nan 0.000 0.425 142 V N 5.592 125.569 119.914 0.105 0.000 2.322 142 V HA 0.351 4.490 4.120 0.032 0.000 0.258 142 V C 0.328 176.536 176.094 0.190 0.000 1.074 142 V CA -0.455 61.883 62.300 0.062 0.000 0.909 142 V CB 0.241 32.078 31.823 0.023 0.000 1.090 142 V HN 0.727 nan 8.190 nan 0.000 0.486 143 K N 2.837 123.308 120.400 0.118 0.000 2.208 143 K HA 0.437 4.776 4.320 0.032 0.000 0.247 143 K C -0.618 176.066 176.600 0.139 0.000 0.953 143 K CA -0.607 55.777 56.287 0.162 0.000 0.837 143 K CB 1.054 33.675 32.500 0.201 0.000 1.131 143 K HN 0.606 nan 8.250 nan 0.000 0.431 144 D N 1.828 122.285 120.400 0.096 0.000 2.828 144 D HA -0.218 4.441 4.640 0.032 0.000 0.241 144 D C -1.334 175.026 176.300 0.101 0.000 1.142 144 D CA 1.256 55.290 54.000 0.055 0.000 0.755 144 D CB -1.460 39.379 40.800 0.064 0.000 1.014 144 D HN 0.491 nan 8.370 nan 0.000 0.420 145 Y N -1.539 118.790 120.300 0.049 0.000 2.570 145 Y HA 0.819 5.382 4.550 0.021 0.000 0.345 145 Y C -1.146 174.916 175.900 0.270 0.000 1.014 145 Y CA -1.825 56.268 58.100 -0.012 0.000 1.063 145 Y CB 1.644 39.886 38.460 -0.364 0.000 1.272 145 Y HN -0.032 nan 8.280 nan 0.000 0.477 146 F N 3.614 123.740 119.950 0.292 0.000 2.639 146 F HA 0.627 5.171 4.527 0.028 0.000 0.320 146 F C -3.028 173.018 175.800 0.410 0.000 1.128 146 F CA -1.876 56.332 58.000 0.346 0.000 1.037 146 F CB 2.372 41.474 39.000 0.170 0.000 1.288 146 F HN 0.470 nan 8.300 nan 0.000 0.463 147 P HA 0.289 nan 4.420 nan 0.000 0.336 147 P C -0.955 176.328 177.300 -0.027 0.000 1.288 147 P CA -0.270 62.349 63.100 -0.803 0.000 0.766 147 P CB 1.350 32.482 31.700 -0.947 0.000 1.461 148 E N 0.104 120.191 120.200 -0.187 0.000 2.392 148 E HA 0.268 4.637 4.350 0.032 0.000 0.256 148 E C -1.810 174.737 176.600 -0.089 0.000 1.145 148 E CA -0.964 55.384 56.400 -0.088 0.000 0.929 148 E CB -0.118 29.418 29.700 -0.275 0.000 0.998 148 E HN 0.427 nan 8.360 nan 0.000 0.442 149 P HA 0.378 nan 4.420 nan 0.000 0.295 149 P C -1.185 176.079 177.300 -0.060 0.000 1.303 149 P CA -0.652 62.419 63.100 -0.048 0.000 0.907 149 P CB 1.727 33.389 31.700 -0.064 0.000 1.322 150 V N -0.843 119.001 119.914 -0.117 0.000 2.735 150 V HA 0.539 4.678 4.120 0.032 0.000 0.310 150 V C -0.809 175.215 176.094 -0.116 0.000 1.061 150 V CA -0.339 61.848 62.300 -0.188 0.000 0.913 150 V CB 2.121 33.640 31.823 -0.508 0.000 1.005 150 V HN 0.603 nan 8.190 nan 0.000 0.428 151 T N 5.099 119.589 114.554 -0.106 0.000 2.823 151 T HA 0.697 5.066 4.350 0.032 0.000 0.279 151 T C -0.922 173.721 174.700 -0.094 0.000 0.998 151 T CA -0.329 61.725 62.100 -0.077 0.000 0.994 151 T CB 1.464 70.292 68.868 -0.067 0.000 0.960 151 T HN 0.546 nan 8.240 nan 0.000 0.448 152 V N 3.415 123.284 119.914 -0.075 0.000 2.525 152 V HA 0.694 4.833 4.120 0.032 0.000 0.299 152 V C -0.249 175.784 176.094 -0.101 0.000 1.034 152 V CA -0.836 61.392 62.300 -0.120 0.000 0.863 152 V CB 1.807 33.578 31.823 -0.085 0.000 0.999 152 V HN 1.067 nan 8.190 nan 0.000 0.423 153 S N 2.632 118.221 115.700 -0.185 0.000 2.632 153 S HA 0.835 5.324 4.470 0.032 0.000 0.289 153 S C -1.687 172.761 174.600 -0.254 0.000 1.115 153 S CA -0.846 57.300 58.200 -0.090 0.000 0.889 153 S CB 1.912 65.094 63.200 -0.030 0.000 1.116 153 S HN 0.505 nan 8.310 nan 0.000 0.486 154 W N 0.794 122.105 121.300 0.018 0.000 2.587 154 W HA 0.556 5.215 4.660 -0.002 0.000 0.324 154 W C 0.140 176.685 176.519 0.044 0.000 1.040 154 W CA -0.244 57.126 57.345 0.042 0.000 1.222 154 W CB 0.532 30.025 29.460 0.054 0.000 1.381 154 W HN 0.978 nan 8.180 nan 0.000 0.483 155 N N 2.618 121.460 118.700 0.238 0.000 2.705 155 N HA -0.256 4.503 4.740 0.032 0.000 0.255 155 N C 0.024 175.583 175.510 0.082 0.000 1.008 155 N CA 0.848 53.986 53.050 0.147 0.000 0.742 155 N CB -0.780 37.809 38.487 0.170 0.000 0.906 155 N HN 0.525 nan 8.380 nan 0.000 0.541 156 S N -1.835 113.889 115.700 0.040 0.000 3.581 156 S HA -0.201 4.288 4.470 0.032 0.000 0.354 156 S C 1.465 176.084 174.600 0.031 0.000 1.059 156 S CA 1.549 59.759 58.200 0.017 0.000 1.060 156 S CB -1.583 61.621 63.200 0.007 0.000 0.908 156 S HN 1.244 nan 8.310 nan 0.000 0.475 157 G N -0.442 108.392 108.800 0.057 0.000 2.225 157 G HA2 -0.194 3.785 3.960 0.032 0.000 0.254 157 G HA3 -0.194 3.785 3.960 0.032 0.000 0.254 157 G C 0.965 175.905 174.900 0.065 0.000 0.988 157 G CA 0.939 46.074 45.100 0.059 0.000 0.625 157 G HN 1.677 nan 8.290 nan 0.000 0.527 158 A N -0.740 122.122 122.820 0.070 0.000 1.930 158 A HA 0.468 4.807 4.320 0.032 0.000 0.217 158 A C 1.302 178.932 177.584 0.076 0.000 1.175 158 A CA 1.789 53.863 52.037 0.061 0.000 0.627 158 A CB -0.035 18.995 19.000 0.051 0.000 0.815 158 A HN 1.303 nan 8.150 nan 0.000 0.443 159 L N 0.924 122.222 121.223 0.124 0.000 2.265 159 L HA 0.470 4.829 4.340 0.032 0.000 0.289 159 L C 0.878 177.815 176.870 0.111 0.000 1.033 159 L CA 1.029 55.944 54.840 0.125 0.000 0.814 159 L CB 1.304 43.482 42.059 0.198 0.000 1.203 159 L HN 0.332 nan 8.230 nan 0.000 0.423 160 T N -1.032 113.546 114.554 0.040 0.000 3.010 160 T HA 0.162 4.531 4.350 0.032 0.000 0.253 160 T C 0.762 175.431 174.700 -0.051 0.000 0.939 160 T CA 0.292 62.401 62.100 0.016 0.000 0.910 160 T CB -0.150 68.729 68.868 0.019 0.000 1.226 160 T HN 0.451 nan 8.240 nan 0.000 0.508 161 S N 0.884 116.549 115.700 -0.058 0.000 2.531 161 S HA 0.462 4.951 4.470 0.032 0.000 0.279 161 S C 1.600 176.105 174.600 -0.157 0.000 1.305 161 S CA 0.786 58.931 58.200 -0.092 0.000 1.058 161 S CB -0.284 62.880 63.200 -0.060 0.000 0.899 161 S HN 1.411 nan 8.310 nan 0.000 0.493 162 G N 2.986 111.656 108.800 -0.216 0.000 2.179 162 G HA2 -0.226 3.753 3.960 0.032 0.000 0.260 162 G HA3 -0.226 3.753 3.960 0.032 0.000 0.260 162 G C 0.111 174.749 174.900 -0.436 0.000 0.977 162 G CA 0.122 45.043 45.100 -0.299 0.000 0.641 162 G HN 0.954 nan 8.290 nan 0.000 0.533 163 V N 0.645 120.326 119.914 -0.389 0.000 2.614 163 V HA 0.509 4.648 4.120 0.032 0.000 0.291 163 V C 0.347 176.193 176.094 -0.412 0.000 1.049 163 V CA 0.009 62.107 62.300 -0.336 0.000 1.038 163 V CB 1.181 32.928 31.823 -0.127 0.000 0.980 163 V HN 0.417 nan 8.190 nan 0.000 0.481 164 H N 1.430 120.415 119.070 -0.141 0.000 3.036 164 H HA 0.332 4.901 4.556 0.022 0.000 0.295 164 H C -0.396 174.736 175.328 -0.327 0.000 1.124 164 H CA -0.467 55.406 56.048 -0.292 0.000 1.507 164 H CB 1.160 30.661 29.762 -0.435 0.000 1.591 164 H HN 0.642 nan 8.280 nan 0.000 0.510 165 T N 4.137 118.646 114.554 -0.076 0.000 2.728 165 T HA 0.190 4.559 4.350 0.032 0.000 0.296 165 T C 0.045 174.687 174.700 -0.097 0.000 0.940 165 T CA -0.387 61.722 62.100 0.014 0.000 1.013 165 T CB 0.072 68.989 68.868 0.082 0.000 0.912 165 T HN 0.199 nan 8.240 nan 0.000 0.484 166 F N 4.641 124.669 119.950 0.129 0.000 2.382 166 F HA 0.362 4.935 4.527 0.076 0.000 0.331 166 F C -1.319 174.538 175.800 0.095 0.000 1.121 166 F CA -2.265 55.794 58.000 0.097 0.000 1.183 166 F CB 0.215 39.268 39.000 0.088 0.000 1.207 166 F HN 0.347 nan 8.300 nan 0.000 0.555 167 P HA 0.174 nan 4.420 nan 0.000 0.271 167 P C -0.945 176.480 177.300 0.208 0.000 1.216 167 P CA -0.336 62.877 63.100 0.189 0.000 0.776 167 P CB 0.711 32.502 31.700 0.151 0.000 0.881 168 A N 3.085 126.015 122.820 0.184 0.000 2.445 168 A HA 0.384 4.723 4.320 0.032 0.000 0.242 168 A C 0.471 178.200 177.584 0.242 0.000 1.075 168 A CA -0.291 51.878 52.037 0.221 0.000 0.777 168 A CB -0.137 18.977 19.000 0.189 0.000 1.013 168 A HN 0.477 nan 8.150 nan 0.000 0.493 169 V N 0.944 120.995 119.914 0.228 0.000 2.581 169 V HA 0.669 4.808 4.120 0.032 0.000 0.303 169 V C -0.279 175.897 176.094 0.136 0.000 1.041 169 V CA -1.073 61.327 62.300 0.165 0.000 0.907 169 V CB 1.269 33.140 31.823 0.080 0.000 0.994 169 V HN 0.832 nan 8.190 nan 0.000 0.442 170 L N 4.479 125.720 121.223 0.030 0.000 2.278 170 L HA 0.451 4.810 4.340 0.032 0.000 0.287 170 L C 0.440 177.210 176.870 -0.167 0.000 1.072 170 L CA 0.481 55.166 54.840 -0.258 0.000 0.819 170 L CB 0.628 42.510 42.059 -0.294 0.000 1.176 170 L HN 0.890 nan 8.230 nan 0.000 0.435 171 Q N 1.950 121.638 119.800 -0.187 0.000 2.382 171 Q HA 0.172 4.531 4.340 0.032 0.000 0.229 171 Q C 0.820 176.747 176.000 -0.122 0.000 1.006 171 Q CA 0.242 55.975 55.803 -0.116 0.000 0.916 171 Q CB 0.568 29.250 28.738 -0.095 0.000 1.235 171 Q HN 0.793 nan 8.270 nan 0.000 0.512 172 S N -0.223 115.428 115.700 -0.083 0.000 3.269 172 S HA 0.019 4.508 4.470 0.032 0.000 0.252 172 S C 0.751 175.297 174.600 -0.091 0.000 1.087 172 S CA 0.181 58.336 58.200 -0.076 0.000 1.242 172 S CB -0.730 62.438 63.200 -0.052 0.000 1.044 172 S HN 0.801 nan 8.310 nan 0.000 0.482 173 G N -0.017 108.657 108.800 -0.210 0.000 4.162 173 G HA2 0.366 4.345 3.960 0.032 0.000 0.252 173 G HA3 0.366 4.345 3.960 0.032 0.000 0.252 173 G C -0.160 174.517 174.900 -0.373 0.000 1.064 173 G CA -0.444 44.474 45.100 -0.305 0.000 0.850 173 G HN 0.492 nan 8.290 nan 0.000 0.454 174 L N 0.958 122.012 121.223 -0.281 0.000 2.325 174 L HA 0.584 4.943 4.340 0.032 0.000 0.278 174 L C -0.338 176.335 176.870 -0.329 0.000 1.023 174 L CA -1.354 53.358 54.840 -0.214 0.000 0.811 174 L CB 1.451 43.449 42.059 -0.102 0.000 1.249 174 L HN 0.022 nan 8.230 nan 0.000 0.431 175 Y N 0.601 120.707 120.300 -0.323 0.000 2.326 175 Y HA 0.463 5.028 4.550 0.025 0.000 0.324 175 Y C 0.608 176.200 175.900 -0.514 0.000 1.291 175 Y CA 0.030 57.821 58.100 -0.515 0.000 1.348 175 Y CB 1.619 39.531 38.460 -0.913 0.000 1.294 175 Y HN 0.472 nan 8.280 nan 0.000 0.525 176 S N 1.615 117.291 115.700 -0.041 0.000 2.543 176 S HA 0.716 5.205 4.470 0.032 0.000 0.273 176 S C -2.050 172.674 174.600 0.208 0.000 1.152 176 S CA -0.706 57.560 58.200 0.110 0.000 0.910 176 S CB 0.334 63.581 63.200 0.078 0.000 1.105 176 S HN 0.596 nan 8.310 nan 0.000 0.465 177 L N 1.240 122.632 121.223 0.282 0.000 2.469 177 L HA 0.943 5.302 4.340 0.032 0.000 0.256 177 L C -0.733 176.278 176.870 0.235 0.000 1.006 177 L CA -0.516 54.478 54.840 0.258 0.000 0.832 177 L CB 1.560 43.797 42.059 0.297 0.000 1.421 177 L HN 0.398 nan 8.230 nan 0.000 0.410 178 S N 0.379 116.239 115.700 0.265 0.000 2.500 178 S HA 0.764 5.253 4.470 0.032 0.000 0.301 178 S C -0.792 174.070 174.600 0.437 0.000 1.092 178 S CA -0.571 57.806 58.200 0.295 0.000 1.030 178 S CB 1.581 64.909 63.200 0.215 0.000 1.031 178 S HN 0.821 nan 8.310 nan 0.000 0.483 179 S N 2.519 118.452 115.700 0.388 0.000 2.498 179 S HA 0.699 5.188 4.470 0.032 0.000 0.317 179 S C -0.405 174.508 174.600 0.521 0.000 1.090 179 S CA -0.619 57.843 58.200 0.438 0.000 1.089 179 S CB 0.183 63.627 63.200 0.405 0.000 0.997 179 S HN 0.676 nan 8.310 nan 0.000 0.470 180 V N 2.765 122.895 119.914 0.360 0.000 3.019 180 V HA 1.006 5.145 4.120 0.032 0.000 0.317 180 V C -0.574 175.414 176.094 -0.177 0.000 1.094 180 V CA -0.690 61.701 62.300 0.151 0.000 1.000 180 V CB 1.611 33.570 31.823 0.227 0.000 1.060 180 V HN 0.687 nan 8.190 nan 0.000 0.443 181 V N 1.770 121.439 119.914 -0.409 0.000 2.891 181 V HA 0.731 4.870 4.120 0.032 0.000 0.304 181 V C -0.237 175.619 176.094 -0.396 0.000 1.171 181 V CA 0.509 62.481 62.300 -0.547 0.000 0.943 181 V CB 2.616 33.822 31.823 -1.028 0.000 1.037 181 V HN 1.499 nan 8.190 nan 0.000 0.427 182 T N 3.667 118.050 114.554 -0.285 0.000 2.795 182 T HA 0.836 5.205 4.350 0.032 0.000 0.282 182 T C -0.449 174.120 174.700 -0.218 0.000 0.980 182 T CA -0.208 61.768 62.100 -0.206 0.000 1.012 182 T CB 1.342 70.144 68.868 -0.109 0.000 0.936 182 T HN 1.593 nan 8.240 nan 0.000 0.457 183 V N -0.642 119.145 119.914 -0.211 0.000 3.159 183 V HA 0.852 4.991 4.120 0.032 0.000 0.308 183 V C -3.022 173.019 176.094 -0.088 0.000 1.190 183 V CA -3.065 59.138 62.300 -0.162 0.000 1.037 183 V CB 1.942 33.599 31.823 -0.276 0.000 1.060 183 V HN 0.783 nan 8.190 nan 0.000 0.437 184 P HA 0.246 nan 4.420 nan 0.000 0.275 184 P C 0.584 177.885 177.300 0.003 0.000 1.227 184 P CA 0.128 63.222 63.100 -0.009 0.000 0.781 184 P CB 1.524 33.230 31.700 0.009 0.000 0.906 185 S N 1.746 117.445 115.700 -0.001 0.000 2.419 185 S HA -0.132 4.357 4.470 0.032 0.000 0.235 185 S C 1.807 176.422 174.600 0.027 0.000 1.019 185 S CA 1.769 59.974 58.200 0.008 0.000 0.982 185 S CB -0.749 62.453 63.200 0.003 0.000 0.789 185 S HN 0.715 nan 8.310 nan 0.000 0.490 186 S N 0.723 116.439 115.700 0.027 0.000 2.595 186 S HA 0.077 4.566 4.470 0.032 0.000 0.235 186 S C 1.467 176.096 174.600 0.048 0.000 0.974 186 S CA 0.688 58.907 58.200 0.031 0.000 0.942 186 S CB -0.183 63.031 63.200 0.023 0.000 0.766 186 S HN 0.332 nan 8.310 nan 0.000 0.536 187 S N 0.758 116.503 115.700 0.075 0.000 2.497 187 S HA 0.367 4.856 4.470 0.032 0.000 0.221 187 S C 0.510 175.206 174.600 0.159 0.000 1.037 187 S CA -0.384 57.889 58.200 0.122 0.000 0.920 187 S CB -0.160 63.161 63.200 0.203 0.000 0.800 187 S HN 0.458 nan 8.310 nan 0.000 0.505 188 L N 2.432 123.738 121.223 0.139 0.000 2.597 188 L HA 0.261 4.620 4.340 0.032 0.000 0.271 188 L C 1.421 178.347 176.870 0.094 0.000 1.157 188 L CA 0.429 55.351 54.840 0.137 0.000 0.928 188 L CB -0.301 41.806 42.059 0.079 0.000 1.216 188 L HN 0.494 nan 8.230 nan 0.000 0.481 189 G N 2.144 111.001 108.800 0.096 0.000 2.195 189 G HA2 -0.258 3.721 3.960 0.032 0.000 0.224 189 G HA3 -0.258 3.721 3.960 0.032 0.000 0.224 189 G C 0.651 175.574 174.900 0.038 0.000 0.990 189 G CA 0.354 45.489 45.100 0.058 0.000 0.639 189 G HN 0.577 nan 8.290 nan 0.000 0.514 190 T N 0.164 114.740 114.554 0.036 0.000 3.156 190 T HA 0.289 4.658 4.350 0.032 0.000 0.236 190 T C 1.079 175.760 174.700 -0.031 0.000 0.978 190 T CA 1.262 63.367 62.100 0.008 0.000 1.240 190 T CB 0.205 69.081 68.868 0.014 0.000 0.951 190 T HN 0.795 nan 8.240 nan 0.000 0.420 191 K N 2.363 122.718 120.400 -0.075 0.000 2.139 191 K HA 0.584 4.923 4.320 0.032 0.000 0.243 191 K C -0.438 175.963 176.600 -0.331 0.000 0.983 191 K CA -0.776 55.389 56.287 -0.204 0.000 0.890 191 K CB 1.131 33.468 32.500 -0.272 0.000 1.090 191 K HN 0.173 nan 8.250 nan 0.000 0.445 192 T N -0.917 113.436 114.554 -0.335 0.000 2.909 192 T HA 0.335 4.704 4.350 0.032 0.000 0.286 192 T C -0.904 173.535 174.700 -0.434 0.000 1.002 192 T CA -0.505 61.441 62.100 -0.255 0.000 1.074 192 T CB 0.172 68.984 68.868 -0.094 0.000 0.984 192 T HN 0.478 nan 8.240 nan 0.000 0.495 193 Y N 0.538 120.909 120.300 0.118 0.000 2.327 193 Y HA 0.504 5.080 4.550 0.043 0.000 0.325 193 Y C 0.295 176.344 175.900 0.248 0.000 0.999 193 Y CA -0.813 57.412 58.100 0.207 0.000 1.195 193 Y CB 2.194 40.775 38.460 0.202 0.000 1.132 193 Y HN 0.802 nan 8.280 nan 0.000 0.455 194 T N 2.618 117.387 114.554 0.357 0.000 2.861 194 T HA 0.458 4.827 4.350 0.032 0.000 0.287 194 T C -0.755 173.903 174.700 -0.070 0.000 1.003 194 T CA -0.711 61.473 62.100 0.141 0.000 0.977 194 T CB 0.697 69.595 68.868 0.050 0.000 0.996 194 T HN 0.728 nan 8.240 nan 0.000 0.448 195 c N 2.577 120.924 118.600 -0.422 0.000 2.281 195 c HA 0.665 5.254 4.570 0.032 0.000 0.325 195 c C -0.017 173.784 174.090 -0.481 0.000 1.282 195 c CA -1.324 54.449 56.329 -0.926 0.000 1.640 195 c CB -1.219 40.469 42.510 -1.370 0.000 2.288 195 c HN 0.890 nan 8.230 nan 0.000 0.507 196 N N 2.441 120.896 118.700 -0.408 0.000 2.469 196 N HA 0.483 5.242 4.740 0.032 0.000 0.239 196 N C -0.772 174.603 175.510 -0.226 0.000 1.053 196 N CA -0.391 52.517 53.050 -0.237 0.000 0.937 196 N CB 1.295 39.687 38.487 -0.158 0.000 1.163 196 N HN 0.639 nan 8.380 nan 0.000 0.509 197 V N 1.623 121.419 119.914 -0.196 0.000 2.394 197 V HA 0.303 4.442 4.120 0.032 0.000 0.282 197 V C -0.340 175.679 176.094 -0.125 0.000 1.031 197 V CA -0.476 61.722 62.300 -0.170 0.000 0.881 197 V CB 1.433 33.148 31.823 -0.180 0.000 0.982 197 V HN 0.606 nan 8.190 nan 0.000 0.451 198 D N 2.393 122.727 120.400 -0.110 0.000 2.629 198 D HA 0.298 4.957 4.640 0.032 0.000 0.250 198 D C -0.812 175.454 176.300 -0.057 0.000 1.126 198 D CA -0.284 53.670 54.000 -0.078 0.000 0.852 198 D CB 1.170 41.925 40.800 -0.076 0.000 1.335 198 D HN 0.673 nan 8.370 nan 0.000 0.518 199 H N 4.388 123.364 119.070 -0.157 0.000 2.541 199 H HA 0.190 4.767 4.556 0.034 0.000 0.246 199 H C 0.520 175.784 175.328 -0.108 0.000 1.341 199 H CA -0.298 55.646 56.048 -0.173 0.000 1.469 199 H CB 0.721 30.361 29.762 -0.202 0.000 1.472 199 H HN 0.349 nan 8.280 nan 0.000 0.503 200 K N 2.044 122.290 120.400 -0.257 0.000 2.113 200 K HA -0.110 4.229 4.320 0.032 0.000 0.208 200 K C -0.992 175.443 176.600 -0.275 0.000 1.047 200 K CA 1.340 57.498 56.287 -0.215 0.000 0.928 200 K CB -0.553 31.851 32.500 -0.161 0.000 0.716 200 K HN 0.437 nan 8.250 nan 0.000 0.446 201 P HA -0.174 nan 4.420 nan 0.000 0.217 201 P C 1.120 178.308 177.300 -0.187 0.000 1.148 201 P CA 1.591 64.473 63.100 -0.363 0.000 0.828 201 P CB 0.085 31.477 31.700 -0.513 0.000 0.783 202 S N -3.182 112.435 115.700 -0.139 0.000 2.554 202 S HA 0.179 4.668 4.470 0.032 0.000 0.226 202 S C 0.631 175.253 174.600 0.038 0.000 0.980 202 S CA -0.100 58.143 58.200 0.071 0.000 0.939 202 S CB -1.096 62.267 63.200 0.273 0.000 0.832 202 S HN 0.019 nan 8.310 nan 0.000 0.486 203 N N 0.678 119.365 118.700 -0.022 0.000 2.740 203 N HA -0.141 4.618 4.740 0.032 0.000 0.248 203 N C -1.202 174.309 175.510 0.001 0.000 1.062 203 N CA 1.165 54.203 53.050 -0.021 0.000 0.704 203 N CB -1.528 36.949 38.487 -0.017 0.000 0.968 203 N HN 0.480 nan 8.380 nan 0.000 0.547 204 T N 0.753 115.321 114.554 0.024 0.000 2.821 204 T HA 0.327 4.696 4.350 0.032 0.000 0.307 204 T C -0.114 174.580 174.700 -0.010 0.000 1.034 204 T CA -0.460 61.652 62.100 0.021 0.000 0.953 204 T CB 1.201 70.101 68.868 0.054 0.000 0.968 204 T HN 0.199 nan 8.240 nan 0.000 0.462 205 K N 3.350 123.732 120.400 -0.030 0.000 2.358 205 K HA 0.629 4.968 4.320 0.032 0.000 0.260 205 K C -1.420 175.145 176.600 -0.058 0.000 0.956 205 K CA -0.673 55.584 56.287 -0.049 0.000 0.834 205 K CB 0.910 33.383 32.500 -0.045 0.000 1.102 205 K HN 0.314 nan 8.250 nan 0.000 0.431 206 V N 4.069 123.935 119.914 -0.080 0.000 2.638 206 V HA 0.402 4.541 4.120 0.032 0.000 0.306 206 V C -1.066 174.966 176.094 -0.103 0.000 1.052 206 V CA -0.891 61.357 62.300 -0.086 0.000 0.885 206 V CB 2.045 33.806 31.823 -0.103 0.000 0.999 206 V HN 0.791 nan 8.190 nan 0.000 0.424 207 D N 3.875 124.225 120.400 -0.084 0.000 2.472 207 D HA 0.318 4.977 4.640 0.032 0.000 0.234 207 D C -0.367 175.891 176.300 -0.070 0.000 1.088 207 D CA -0.511 53.435 54.000 -0.089 0.000 0.882 207 D CB 2.285 43.047 40.800 -0.063 0.000 1.037 207 D HN 0.374 nan 8.370 nan 0.000 0.520 208 K N 1.992 122.338 120.400 -0.090 0.000 2.159 208 K HA 0.315 4.654 4.320 0.032 0.000 0.266 208 K C -0.322 176.275 176.600 -0.006 0.000 0.975 208 K CA -0.552 55.709 56.287 -0.045 0.000 0.865 208 K CB 1.035 33.505 32.500 -0.051 0.000 1.087 208 K HN 0.109 nan 8.250 nan 0.000 0.446 209 R N 3.075 123.600 120.500 0.041 0.000 2.308 209 R HA 0.249 4.608 4.340 0.032 0.000 0.305 209 R C 0.351 176.731 176.300 0.133 0.000 1.053 209 R CA -0.541 55.613 56.100 0.091 0.000 0.957 209 R CB 1.181 31.526 30.300 0.075 0.000 1.022 209 R HN 0.460 nan 8.270 nan 0.000 0.461 210 V N 1.660 121.699 119.914 0.208 0.000 2.672 210 V HA 0.084 4.223 4.120 0.032 0.000 0.242 210 V C 0.627 176.835 176.094 0.190 0.000 1.059 210 V CA 1.214 63.647 62.300 0.221 0.000 1.081 210 V CB -0.027 31.983 31.823 0.312 0.000 0.752 210 V HN 0.744 nan 8.190 nan 0.000 0.472 211 E N 0.000 120.338 120.200 0.230 0.000 2.725 211 E HA 0.000 4.369 4.350 0.032 0.000 0.291 211 E CA 0.000 56.517 56.400 0.195 0.000 0.976 211 E CB 0.000 29.824 29.700 0.206 0.000 0.812 211 E HN 0.000 nan 8.360 nan 0.000 0.440