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 3gep_1_A DATA FIRST_RESID 3 DATA SEQUENCE RSPGVVISDD EPGYDLDLFC IPNHYAEDLE RVFIPHGLIM DRTERLARDV DATA SEQUENCE MKEMGGHHIV ALCVLKGGYK FFADLLDYIK ALNRNSDRSI PMTVDFIRLK DATA SEQUENCE SXXXDQSTGD IKVIGGDDLS TLTGKNVLIV EDIIDTGKTM QTLLSLVRQY DATA SEQUENCE NPKMVKVASL LVKRTPRSVG YKPDFVGFEI PDKFVVGYAL DYNEYFRDLN DATA SEQUENCE HVCVISETGK AKYKA 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 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.258 176.300 -0.070 0.000 0.893 3 R CA 0.000 56.056 56.100 -0.073 0.000 0.921 3 R CB 0.000 30.253 30.300 -0.078 0.000 0.687 4 S N 3.598 119.257 115.700 -0.069 0.000 2.498 4 S HA 0.360 4.830 4.470 0.001 0.000 0.281 4 S C -0.863 173.695 174.600 -0.071 0.000 1.265 4 S CA -0.412 57.750 58.200 -0.063 0.000 1.071 4 S CB 0.877 64.045 63.200 -0.055 0.000 0.894 4 S HN 0.621 nan 8.310 nan 0.000 0.491 5 P HA 0.259 nan 4.420 nan 0.000 0.253 5 P C 0.752 178.012 177.300 -0.067 0.000 1.260 5 P CA 0.343 63.405 63.100 -0.065 0.000 0.800 5 P CB -0.642 31.026 31.700 -0.054 0.000 1.162 6 G N -0.098 108.653 108.800 -0.083 0.000 2.660 6 G HA2 -0.205 3.755 3.960 0.001 0.000 0.215 6 G HA3 -0.205 3.755 3.960 0.001 0.000 0.215 6 G C -0.735 174.088 174.900 -0.128 0.000 1.345 6 G CA -0.495 44.528 45.100 -0.128 0.000 0.877 6 G HN 0.049 nan 8.290 nan 0.000 0.549 7 V N 0.688 120.480 119.914 -0.204 0.000 2.425 7 V HA 0.319 4.439 4.120 0.001 0.000 0.276 7 V C 1.110 177.211 176.094 0.011 0.000 1.017 7 V CA -0.055 62.186 62.300 -0.098 0.000 1.062 7 V CB 0.788 32.542 31.823 -0.114 0.000 0.997 7 V HN 0.832 nan 8.190 nan 0.000 0.476 8 V N 7.509 127.417 119.914 -0.010 0.000 2.427 8 V HA 0.290 4.411 4.120 0.001 0.000 0.268 8 V C 0.229 176.302 176.094 -0.036 0.000 1.046 8 V CA -0.137 62.150 62.300 -0.021 0.000 0.970 8 V CB 0.929 32.728 31.823 -0.039 0.000 1.001 8 V HN 0.632 nan 8.190 nan 0.000 0.476 9 I N 4.506 125.033 120.570 -0.071 0.000 2.297 9 I HA 0.239 4.410 4.170 0.001 0.000 0.291 9 I C 0.821 176.810 176.117 -0.214 0.000 1.033 9 I CA 0.359 61.550 61.300 -0.183 0.000 1.253 9 I CB 1.236 39.056 38.000 -0.300 0.000 1.396 9 I HN 0.597 nan 8.210 nan 0.000 0.476 10 S N 4.006 119.594 115.700 -0.186 0.000 2.608 10 S HA 0.029 4.499 4.470 0.001 0.000 0.261 10 S C 0.841 175.337 174.600 -0.173 0.000 1.314 10 S CA -0.557 57.555 58.200 -0.147 0.000 0.992 10 S CB 0.704 63.838 63.200 -0.111 0.000 0.935 10 S HN 0.558 nan 8.310 nan 0.000 0.564 11 D N 0.885 121.216 120.400 -0.114 0.000 2.224 11 D HA -0.037 4.603 4.640 0.001 0.000 0.205 11 D C 0.883 177.137 176.300 -0.077 0.000 0.965 11 D CA 1.055 55.002 54.000 -0.089 0.000 0.852 11 D CB -0.127 40.643 40.800 -0.049 0.000 0.947 11 D HN 0.426 nan 8.370 nan 0.000 0.494 12 D N -0.238 120.116 120.400 -0.076 0.000 2.277 12 D HA 0.029 4.669 4.640 0.001 0.000 0.209 12 D C 1.964 178.221 176.300 -0.073 0.000 0.970 12 D CA 1.191 55.155 54.000 -0.059 0.000 0.874 12 D CB 0.088 40.860 40.800 -0.047 0.000 0.982 12 D HN 0.348 nan 8.370 nan 0.000 0.504 13 E N 0.305 120.441 120.200 -0.105 0.000 2.226 13 E HA 0.546 4.896 4.350 0.001 0.000 0.238 13 E C -0.245 176.248 176.600 -0.179 0.000 0.859 13 E CA 1.281 57.601 56.400 -0.135 0.000 1.114 13 E CB -1.709 27.898 29.700 -0.154 0.000 1.184 13 E HN 0.274 nan 8.360 nan 0.000 0.517 14 P HA -0.066 nan 4.420 nan 0.000 0.298 14 P C 0.982 178.040 177.300 -0.404 0.000 0.885 14 P CA 2.647 65.479 63.100 -0.446 0.000 0.822 14 P CB -1.833 29.672 31.700 -0.325 0.000 1.000 15 G N -2.092 106.652 108.800 -0.093 0.000 2.653 15 G HA2 0.549 4.509 3.960 0.001 0.000 0.265 15 G HA3 0.549 4.509 3.960 0.001 0.000 0.265 15 G C -0.244 174.537 174.900 -0.197 0.000 1.237 15 G CA 0.519 45.671 45.100 0.088 0.000 0.946 15 G HN 0.705 nan 8.290 nan 0.000 0.522 16 Y N -1.047 119.345 120.300 0.154 0.000 2.487 16 Y HA 0.271 4.821 4.550 0.001 0.000 0.337 16 Y C 0.678 176.675 175.900 0.161 0.000 1.076 16 Y CA -0.892 57.316 58.100 0.181 0.000 1.115 16 Y CB 1.300 39.974 38.460 0.355 0.000 1.235 16 Y HN 0.354 nan 8.280 nan 0.000 0.468 17 D N 1.664 122.233 120.400 0.282 0.000 2.488 17 D HA -0.016 4.624 4.640 0.001 0.000 0.238 17 D C 1.017 177.439 176.300 0.203 0.000 1.138 17 D CA 0.617 54.724 54.000 0.178 0.000 0.873 17 D CB 1.060 41.926 40.800 0.111 0.000 1.183 17 D HN 0.639 nan 8.370 nan 0.000 0.458 18 L N 2.506 123.818 121.223 0.148 0.000 2.079 18 L HA -0.212 4.128 4.340 0.001 0.000 0.210 18 L C 1.521 178.464 176.870 0.122 0.000 1.081 18 L CA 1.114 56.042 54.840 0.146 0.000 0.752 18 L CB -0.175 41.950 42.059 0.109 0.000 0.896 18 L HN 0.334 nan 8.230 nan 0.000 0.433 19 D N -0.345 120.098 120.400 0.071 0.000 2.378 19 D HA -0.039 4.601 4.640 0.001 0.000 0.227 19 D C 2.010 178.285 176.300 -0.043 0.000 1.012 19 D CA 0.655 54.670 54.000 0.025 0.000 0.905 19 D CB 0.056 40.865 40.800 0.015 0.000 0.895 19 D HN 0.295 nan 8.370 nan 0.000 0.532 20 L N -1.022 120.152 121.223 -0.082 0.000 2.509 20 L HA 0.148 4.488 4.340 0.001 0.000 0.222 20 L C 0.001 176.408 176.870 -0.771 0.000 1.123 20 L CA 0.320 54.931 54.840 -0.382 0.000 0.856 20 L CB 0.134 41.947 42.059 -0.410 0.000 0.985 20 L HN -0.086 nan 8.230 nan 0.000 0.456 21 F N -1.527 118.381 119.950 -0.070 0.000 2.640 21 F HA 0.508 5.036 4.527 0.001 0.000 0.324 21 F C 0.578 176.372 175.800 -0.011 0.000 1.077 21 F CA -1.310 56.627 58.000 -0.105 0.000 0.965 21 F CB 0.493 39.309 39.000 -0.306 0.000 1.351 21 F HN -0.316 nan 8.300 nan 0.000 0.487 22 C N 3.101 122.561 119.300 0.268 0.000 2.464 22 C HA 0.771 5.232 4.460 0.001 0.000 0.370 22 C C 0.087 175.262 174.990 0.308 0.000 1.267 22 C CA -0.334 58.817 59.018 0.221 0.000 1.781 22 C CB -1.301 26.548 27.740 0.182 0.000 2.431 22 C HN 0.673 nan 8.230 nan 0.000 0.556 23 I N 4.591 125.290 120.570 0.215 0.000 2.545 23 I HA 0.735 4.906 4.170 0.001 0.000 0.292 23 I C -2.435 173.749 176.117 0.112 0.000 1.040 23 I CA -2.012 59.425 61.300 0.229 0.000 1.068 23 I CB 2.173 40.332 38.000 0.265 0.000 1.251 23 I HN 0.539 nan 8.210 nan 0.000 0.424 24 P HA 0.106 nan 4.420 nan 0.000 0.264 24 P C -0.233 176.916 177.300 -0.252 0.000 1.183 24 P CA 0.112 63.092 63.100 -0.201 0.000 0.763 24 P CB 0.459 31.921 31.700 -0.396 0.000 0.807 25 N N 1.719 120.255 118.700 -0.273 0.000 2.223 25 N HA -0.179 4.562 4.740 0.001 0.000 0.185 25 N C 1.441 176.882 175.510 -0.114 0.000 1.016 25 N CA 1.318 54.286 53.050 -0.137 0.000 0.863 25 N CB -0.827 37.608 38.487 -0.087 0.000 0.983 25 N HN 0.662 nan 8.380 nan 0.000 0.429 26 H N -2.134 116.855 119.070 -0.134 0.000 2.559 26 H HA 0.020 4.577 4.556 0.001 0.000 0.273 26 H C 0.333 175.566 175.328 -0.158 0.000 1.000 26 H CA 0.731 56.662 56.048 -0.195 0.000 1.195 26 H CB -0.651 28.933 29.762 -0.296 0.000 1.368 26 H HN 0.230 nan 8.280 nan 0.000 0.592 27 Y N -0.059 120.403 120.300 0.269 0.000 2.555 27 Y HA 0.565 5.115 4.550 0.000 0.000 0.259 27 Y C 2.207 178.237 175.900 0.215 0.000 1.179 27 Y CA -0.456 57.837 58.100 0.321 0.000 1.230 27 Y CB -0.158 38.545 38.460 0.405 0.000 1.146 27 Y HN 0.401 nan 8.280 nan 0.000 0.526 28 A N 0.311 123.276 122.820 0.241 0.000 1.927 28 A HA -0.267 4.053 4.320 0.001 0.000 0.220 28 A C 1.912 179.587 177.584 0.153 0.000 1.185 28 A CA 2.411 54.545 52.037 0.161 0.000 0.639 28 A CB -0.254 18.804 19.000 0.096 0.000 0.820 28 A HN 0.367 nan 8.150 nan 0.000 0.451 29 E N -0.947 119.348 120.200 0.157 0.000 2.481 29 E HA 0.066 4.416 4.350 0.001 0.000 0.198 29 E C 0.283 176.956 176.600 0.123 0.000 1.027 29 E CA 0.128 56.593 56.400 0.107 0.000 0.900 29 E CB 0.329 30.068 29.700 0.065 0.000 0.993 29 E HN 0.500 nan 8.360 nan 0.000 0.482 30 D N -0.372 120.164 120.400 0.227 0.000 2.349 30 D HA 0.138 4.779 4.640 0.001 0.000 0.214 30 D C 0.024 176.440 176.300 0.193 0.000 1.063 30 D CA 0.291 54.465 54.000 0.290 0.000 0.847 30 D CB 0.883 42.065 40.800 0.637 0.000 0.933 30 D HN 0.170 nan 8.370 nan 0.000 0.513 31 L N -0.181 121.110 121.223 0.113 0.000 2.350 31 L HA 0.357 4.697 4.340 0.001 0.000 0.260 31 L C 1.086 177.950 176.870 -0.011 0.000 1.015 31 L CA -0.732 54.107 54.840 -0.001 0.000 0.821 31 L CB 2.630 44.691 42.059 0.003 0.000 1.370 31 L HN -0.342 nan 8.230 nan 0.000 0.416 32 E N 0.225 120.385 120.200 -0.067 0.000 2.134 32 E HA 0.264 4.614 4.350 0.001 0.000 0.194 32 E C -0.015 176.571 176.600 -0.024 0.000 0.937 32 E CA 0.262 56.636 56.400 -0.044 0.000 0.874 32 E CB 0.760 30.419 29.700 -0.068 0.000 0.853 32 E HN 0.369 nan 8.360 nan 0.000 0.471 33 R N 0.375 120.829 120.500 -0.077 0.000 2.774 33 R HA 0.432 4.772 4.340 0.001 0.000 0.272 33 R C -1.315 174.951 176.300 -0.057 0.000 1.000 33 R CA -0.662 55.434 56.100 -0.007 0.000 0.906 33 R CB 2.418 32.768 30.300 0.083 0.000 1.227 33 R HN -0.089 nan 8.270 nan 0.000 0.468 34 V N 3.214 123.178 119.914 0.083 0.000 2.406 34 V HA 0.171 4.291 4.120 0.001 0.000 0.272 34 V C 0.472 176.734 176.094 0.280 0.000 1.043 34 V CA 0.071 62.418 62.300 0.077 0.000 0.915 34 V CB 0.818 32.646 31.823 0.008 0.000 0.988 34 V HN 0.641 nan 8.190 nan 0.000 0.466 35 F N 4.287 124.208 119.950 -0.049 0.000 2.220 35 F HA 0.377 4.904 4.527 0.000 0.000 0.290 35 F C 0.940 176.682 175.800 -0.097 0.000 1.080 35 F CA 0.493 58.437 58.000 -0.094 0.000 1.318 35 F CB 0.195 39.111 39.000 -0.140 0.000 1.063 35 F HN 0.284 nan 8.300 nan 0.000 0.498 36 I N 0.191 120.765 120.570 0.007 0.000 2.517 36 I HA 0.285 4.456 4.170 0.001 0.000 0.280 36 I C -2.741 173.235 176.117 -0.235 0.000 1.061 36 I CA -2.101 59.066 61.300 -0.221 0.000 1.091 36 I CB 1.741 39.369 38.000 -0.619 0.000 1.205 36 I HN -0.266 nan 8.210 nan 0.000 0.459 37 P HA -0.048 nan 4.420 nan 0.000 0.266 37 P C 0.674 177.952 177.300 -0.037 0.000 1.193 37 P CA 0.291 63.172 63.100 -0.365 0.000 0.770 37 P CB 0.538 31.744 31.700 -0.823 0.000 0.836 38 H N 2.779 121.970 119.070 0.201 0.000 2.321 38 H HA -0.211 4.345 4.556 0.000 0.000 0.295 38 H C 2.027 177.345 175.328 -0.017 0.000 1.102 38 H CA 2.778 58.835 56.048 0.015 0.000 1.266 38 H CB -0.751 29.022 29.762 0.020 0.000 1.363 38 H HN 0.537 nan 8.280 nan 0.000 0.492 39 G N 0.516 109.300 108.800 -0.026 0.000 2.408 39 G HA2 -0.212 3.748 3.960 0.001 0.000 0.217 39 G HA3 -0.212 3.748 3.960 0.001 0.000 0.217 39 G C 1.879 176.736 174.900 -0.072 0.000 1.150 39 G CA 0.644 45.713 45.100 -0.052 0.000 0.776 39 G HN 0.459 nan 8.290 nan 0.000 0.542 40 L N 0.138 121.323 121.223 -0.064 0.000 2.012 40 L HA -0.075 4.265 4.340 0.001 0.000 0.210 40 L C 2.887 179.801 176.870 0.072 0.000 1.073 40 L CA 1.181 56.024 54.840 0.006 0.000 0.748 40 L CB -0.247 41.805 42.059 -0.011 0.000 0.891 40 L HN 0.246 nan 8.230 nan 0.000 0.431 41 I N -0.877 119.639 120.570 -0.089 0.000 2.208 41 I HA -0.380 3.791 4.170 0.001 0.000 0.245 41 I C 2.599 178.684 176.117 -0.052 0.000 1.097 41 I CA 1.189 62.439 61.300 -0.083 0.000 1.363 41 I CB -0.294 37.374 38.000 -0.554 0.000 1.051 41 I HN 0.309 nan 8.210 nan 0.000 0.413 42 M N -0.103 119.403 119.600 -0.157 0.000 2.086 42 M HA -0.196 4.285 4.480 0.001 0.000 0.261 42 M C 1.920 178.167 176.300 -0.087 0.000 1.067 42 M CA 1.778 57.059 55.300 -0.031 0.000 1.116 42 M CB -1.268 31.321 32.600 -0.017 0.000 1.348 42 M HN 0.200 nan 8.290 nan 0.000 0.407 43 D N -0.420 119.938 120.400 -0.070 0.000 2.144 43 D HA -0.140 4.500 4.640 0.001 0.000 0.200 43 D C 2.124 178.331 176.300 -0.154 0.000 0.978 43 D CA 1.020 54.955 54.000 -0.108 0.000 0.833 43 D CB -0.278 40.500 40.800 -0.036 0.000 0.961 43 D HN 0.153 nan 8.370 nan 0.000 0.470 44 R N 0.682 121.127 120.500 -0.093 0.000 2.075 44 R HA -0.039 4.302 4.340 0.001 0.000 0.232 44 R C 1.996 178.190 176.300 -0.176 0.000 1.126 44 R CA 1.578 57.573 56.100 -0.175 0.000 0.963 44 R CB -0.952 29.149 30.300 -0.331 0.000 0.858 44 R HN 0.022 nan 8.270 nan 0.000 0.435 45 T N 0.586 115.073 114.554 -0.112 0.000 2.788 45 T HA -0.134 4.216 4.350 0.001 0.000 0.268 45 T C 1.490 175.943 174.700 -0.411 0.000 1.044 45 T CA 1.478 63.531 62.100 -0.078 0.000 1.139 45 T CB -0.220 68.740 68.868 0.154 0.000 0.867 45 T HN 0.467 nan 8.240 nan 0.000 0.454 46 E N 0.766 120.475 120.200 -0.820 0.000 2.085 46 E HA -0.240 4.110 4.350 0.001 0.000 0.194 46 E C 2.404 178.762 176.600 -0.403 0.000 0.994 46 E CA 1.079 56.892 56.400 -0.978 0.000 0.801 46 E CB 0.006 29.187 29.700 -0.866 0.000 0.743 46 E HN 0.121 nan 8.360 nan 0.000 0.453 47 R N 0.852 121.185 120.500 -0.279 0.000 2.073 47 R HA -0.078 4.263 4.340 0.001 0.000 0.234 47 R C 2.334 178.549 176.300 -0.141 0.000 1.134 47 R CA 1.379 57.376 56.100 -0.170 0.000 0.952 47 R CB -0.874 29.342 30.300 -0.139 0.000 0.850 47 R HN 0.277 nan 8.270 nan 0.000 0.433 48 L N 0.099 121.239 121.223 -0.138 0.000 2.013 48 L HA -0.227 4.113 4.340 0.001 0.000 0.212 48 L C 2.483 179.234 176.870 -0.199 0.000 1.073 48 L CA 1.699 56.472 54.840 -0.113 0.000 0.753 48 L CB -0.844 41.201 42.059 -0.023 0.000 0.890 48 L HN 0.383 nan 8.230 nan 0.000 0.432 49 A N -0.499 122.212 122.820 -0.182 0.000 1.908 49 A HA -0.243 4.077 4.320 0.001 0.000 0.218 49 A C 2.451 179.942 177.584 -0.155 0.000 1.181 49 A CA 1.610 53.547 52.037 -0.168 0.000 0.627 49 A CB -0.530 18.420 19.000 -0.084 0.000 0.818 49 A HN 0.251 nan 8.150 nan 0.000 0.445 50 R N -0.247 120.177 120.500 -0.126 0.000 2.092 50 R HA -0.105 4.235 4.340 0.001 0.000 0.231 50 R C 1.365 177.618 176.300 -0.079 0.000 1.119 50 R CA 1.571 57.618 56.100 -0.088 0.000 0.970 50 R CB -0.613 29.645 30.300 -0.070 0.000 0.864 50 R HN 0.531 nan 8.270 nan 0.000 0.440 51 D N -0.064 120.284 120.400 -0.086 0.000 2.117 51 D HA -0.119 4.521 4.640 0.001 0.000 0.197 51 D C 1.975 178.223 176.300 -0.086 0.000 0.987 51 D CA 0.914 54.908 54.000 -0.011 0.000 0.829 51 D CB -0.176 40.676 40.800 0.087 0.000 0.961 51 D HN -0.005 nan 8.370 nan 0.000 0.460 52 V N 1.056 120.725 119.914 -0.410 0.000 2.332 52 V HA -0.236 3.884 4.120 0.001 0.000 0.248 52 V C 2.338 178.322 176.094 -0.183 0.000 1.055 52 V CA 1.225 63.194 62.300 -0.552 0.000 1.038 52 V CB -0.275 31.190 31.823 -0.596 0.000 0.651 52 V HN 0.218 nan 8.190 nan 0.000 0.450 53 M N -0.679 118.845 119.600 -0.126 0.000 2.349 53 M HA -0.058 4.423 4.480 0.001 0.000 0.266 53 M C 2.105 178.393 176.300 -0.021 0.000 1.076 53 M CA 1.341 56.601 55.300 -0.065 0.000 1.126 53 M CB -1.098 31.462 32.600 -0.066 0.000 1.392 53 M HN 0.309 nan 8.290 nan 0.000 0.440 54 K N 0.636 121.034 120.400 -0.004 0.000 2.097 54 K HA -0.147 4.173 4.320 0.001 0.000 0.206 54 K C 1.699 178.334 176.600 0.059 0.000 1.049 54 K CA 1.279 57.581 56.287 0.026 0.000 0.933 54 K CB 0.211 32.732 32.500 0.036 0.000 0.717 54 K HN 0.338 nan 8.250 nan 0.000 0.442 55 E N -0.823 119.437 120.200 0.101 0.000 2.250 55 E HA -0.016 4.334 4.350 0.001 0.000 0.192 55 E C 1.421 178.101 176.600 0.134 0.000 0.986 55 E CA 0.812 57.299 56.400 0.146 0.000 0.849 55 E CB 0.353 30.218 29.700 0.274 0.000 0.797 55 E HN 0.415 nan 8.360 nan 0.000 0.482 56 M N -0.401 119.260 119.600 0.101 0.000 2.260 56 M HA 0.197 4.677 4.480 0.001 0.000 0.326 56 M C 0.966 177.317 176.300 0.085 0.000 0.930 56 M CA -0.216 55.152 55.300 0.113 0.000 1.051 56 M CB 1.495 34.144 32.600 0.081 0.000 1.748 56 M HN -0.115 nan 8.290 nan 0.000 0.606 57 G N -0.035 108.777 108.800 0.020 0.000 2.614 57 G HA2 0.365 4.326 3.960 0.001 0.000 0.239 57 G HA3 0.365 4.326 3.960 0.001 0.000 0.239 57 G C 1.042 175.873 174.900 -0.115 0.000 1.240 57 G CA 0.524 45.603 45.100 -0.036 0.000 0.842 57 G HN 0.587 nan 8.290 nan 0.000 0.584 58 G N -0.412 108.304 108.800 -0.139 0.000 2.234 58 G HA2 -0.234 3.726 3.960 0.001 0.000 0.260 58 G HA3 -0.234 3.726 3.960 0.001 0.000 0.260 58 G C 0.325 175.034 174.900 -0.318 0.000 0.987 58 G CA 0.978 45.932 45.100 -0.244 0.000 0.625 58 G HN 1.062 nan 8.290 nan 0.000 0.532 59 H N -2.228 116.856 119.070 0.024 0.000 2.670 59 H HA 0.587 5.143 4.556 0.001 0.000 0.361 59 H C 0.974 176.338 175.328 0.060 0.000 1.169 59 H CA -0.276 55.803 56.048 0.051 0.000 1.198 59 H CB 1.496 31.290 29.762 0.053 0.000 1.700 59 H HN 0.204 nan 8.280 nan 0.000 0.542 60 H N 2.143 121.298 119.070 0.141 0.000 2.268 60 H HA -0.253 4.304 4.556 0.001 0.000 0.288 60 H C 0.298 175.658 175.328 0.055 0.000 1.088 60 H CA 2.300 58.391 56.048 0.070 0.000 1.182 60 H CB -0.383 29.411 29.762 0.055 0.000 1.348 60 H HN 0.636 nan 8.280 nan 0.000 0.499 61 I N -3.358 117.155 120.570 -0.094 0.000 8.934 61 I HA -0.232 3.938 4.170 0.001 0.000 0.126 61 I C -1.365 174.538 176.117 -0.356 0.000 1.836 61 I CA 0.697 61.906 61.300 -0.152 0.000 2.081 61 I CB -0.809 37.153 38.000 -0.064 0.000 3.873 61 I HN 0.138 nan 8.210 nan 0.000 0.183 62 V N 6.432 126.276 119.914 -0.117 0.000 2.347 62 V HA 0.792 4.912 4.120 0.001 0.000 0.280 62 V C 0.984 177.060 176.094 -0.030 0.000 1.021 62 V CA 0.060 62.319 62.300 -0.069 0.000 0.847 62 V CB 0.991 32.836 31.823 0.037 0.000 0.990 62 V HN 1.195 nan 8.190 nan 0.000 0.444 63 A N 5.981 128.785 122.820 -0.026 0.000 2.310 63 A HA 0.680 5.000 4.320 0.001 0.000 0.300 63 A C -0.698 176.959 177.584 0.122 0.000 1.269 63 A CA -0.219 51.857 52.037 0.065 0.000 0.909 63 A CB 0.161 19.165 19.000 0.007 0.000 1.144 63 A HN 0.755 nan 8.150 nan 0.000 0.540 64 L N 4.498 125.752 121.223 0.052 0.000 2.294 64 L HA 0.446 4.786 4.340 0.001 0.000 0.283 64 L C -0.216 176.460 176.870 -0.325 0.000 1.015 64 L CA -0.427 54.327 54.840 -0.143 0.000 0.831 64 L CB 0.981 42.992 42.059 -0.080 0.000 1.217 64 L HN 0.713 nan 8.230 nan 0.000 0.420 65 C N 6.031 124.770 119.300 -0.935 0.000 2.482 65 C HA 0.451 4.911 4.460 0.001 0.000 0.378 65 C C 0.505 175.241 174.990 -0.423 0.000 1.284 65 C CA -0.762 57.594 59.018 -1.103 0.000 1.826 65 C CB -0.267 26.121 27.740 -2.254 0.000 2.473 65 C HN 0.600 nan 8.230 nan 0.000 0.562 66 V N 9.026 128.833 119.914 -0.177 0.000 2.377 66 V HA 0.089 4.209 4.120 0.001 0.000 0.254 66 V C 0.552 176.649 176.094 0.005 0.000 1.060 66 V CA 0.397 62.669 62.300 -0.047 0.000 1.068 66 V CB -0.141 31.691 31.823 0.014 0.000 1.113 66 V HN 0.775 nan 8.190 nan 0.000 0.484 67 L N 6.722 127.964 121.223 0.032 0.000 2.261 67 L HA 0.375 4.715 4.340 0.001 0.000 0.289 67 L C 0.682 177.597 176.870 0.074 0.000 1.059 67 L CA 0.036 54.937 54.840 0.102 0.000 0.816 67 L CB 0.912 43.062 42.059 0.152 0.000 1.191 67 L HN 0.684 nan 8.230 nan 0.000 0.431 68 K N 2.457 122.907 120.400 0.084 0.000 2.831 68 K HA 0.263 4.583 4.320 0.001 0.000 0.251 68 K C 1.446 178.086 176.600 0.066 0.000 1.221 68 K CA 0.453 56.778 56.287 0.064 0.000 0.976 68 K CB -0.133 32.405 32.500 0.063 0.000 1.745 68 K HN 0.660 nan 8.250 nan 0.000 0.414 69 G N 0.628 109.471 108.800 0.071 0.000 2.395 69 G HA2 0.189 4.150 3.960 0.001 0.000 0.214 69 G HA3 0.189 4.150 3.960 0.001 0.000 0.214 69 G C 0.514 175.456 174.900 0.070 0.000 1.177 69 G CA 0.933 46.069 45.100 0.060 0.000 0.794 69 G HN 0.457 nan 8.290 nan 0.000 0.532 70 G N -1.886 106.971 108.800 0.096 0.000 2.682 70 G HA2 0.461 4.422 3.960 0.001 0.000 0.303 70 G HA3 0.461 4.422 3.960 0.001 0.000 0.303 70 G C -0.723 174.308 174.900 0.219 0.000 1.341 70 G CA -0.107 45.060 45.100 0.112 0.000 0.784 70 G HN 0.553 nan 8.290 nan 0.000 0.497 71 Y N -1.125 119.252 120.300 0.128 0.000 2.742 71 Y HA 0.512 5.063 4.550 0.001 0.000 0.248 71 Y C 1.540 177.568 175.900 0.213 0.000 1.132 71 Y CA -0.457 57.772 58.100 0.214 0.000 1.142 71 Y CB 0.406 39.075 38.460 0.349 0.000 1.222 71 Y HN 0.449 nan 8.280 nan 0.000 0.575 72 K N 0.923 121.230 120.400 -0.154 0.000 2.063 72 K HA -0.185 4.136 4.320 0.001 0.000 0.208 72 K C 1.570 178.187 176.600 0.028 0.000 1.048 72 K CA 2.299 58.460 56.287 -0.210 0.000 0.928 72 K CB -0.493 31.746 32.500 -0.435 0.000 0.713 72 K HN 0.456 nan 8.250 nan 0.000 0.442 73 F N 0.211 120.177 119.950 0.025 0.000 2.113 73 F HA -0.069 4.458 4.527 0.000 0.000 0.297 73 F C 1.794 177.760 175.800 0.277 0.000 1.103 73 F CA 1.080 59.237 58.000 0.261 0.000 1.248 73 F CB -0.775 38.419 39.000 0.325 0.000 0.999 73 F HN 0.107 nan 8.300 nan 0.000 0.475 74 F N 1.231 121.151 119.950 -0.049 0.000 2.065 74 F HA -0.221 4.306 4.527 0.001 0.000 0.298 74 F C 2.397 178.147 175.800 -0.084 0.000 1.112 74 F CA 2.120 60.036 58.000 -0.140 0.000 1.212 74 F CB -1.135 37.884 39.000 0.031 0.000 0.975 74 F HN 0.036 nan 8.300 nan 0.000 0.476 75 A N -0.168 122.735 122.820 0.140 0.000 1.908 75 A HA -0.216 4.104 4.320 0.001 0.000 0.218 75 A C 2.006 179.545 177.584 -0.074 0.000 1.181 75 A CA 2.103 54.169 52.037 0.049 0.000 0.627 75 A CB -1.040 18.076 19.000 0.193 0.000 0.818 75 A HN 0.486 nan 8.150 nan 0.000 0.445 76 D N -0.358 120.037 120.400 -0.007 0.000 2.149 76 D HA -0.077 4.564 4.640 0.001 0.000 0.201 76 D C 1.939 178.239 176.300 -0.001 0.000 0.972 76 D CA 0.582 54.603 54.000 0.034 0.000 0.835 76 D CB -0.344 40.617 40.800 0.267 0.000 0.966 76 D HN 0.363 nan 8.370 nan 0.000 0.476 77 L N 0.221 121.336 121.223 -0.181 0.000 2.046 77 L HA -0.177 4.163 4.340 0.001 0.000 0.208 77 L C 2.163 178.907 176.870 -0.211 0.000 1.077 77 L CA 0.887 55.586 54.840 -0.235 0.000 0.747 77 L CB -0.109 41.592 42.059 -0.597 0.000 0.896 77 L HN 0.055 nan 8.230 nan 0.000 0.432 78 L N -0.166 120.841 121.223 -0.360 0.000 2.056 78 L HA -0.230 4.110 4.340 0.001 0.000 0.207 78 L C 2.150 178.887 176.870 -0.221 0.000 1.078 78 L CA 1.545 56.169 54.840 -0.360 0.000 0.749 78 L CB -0.738 40.988 42.059 -0.555 0.000 0.901 78 L HN 0.213 nan 8.230 nan 0.000 0.433 79 D N -1.545 118.731 120.400 -0.206 0.000 2.133 79 D HA -0.237 4.403 4.640 0.001 0.000 0.195 79 D C 2.150 178.318 176.300 -0.220 0.000 0.997 79 D CA 1.500 55.369 54.000 -0.217 0.000 0.840 79 D CB -0.159 40.476 40.800 -0.276 0.000 0.947 79 D HN 0.299 nan 8.370 nan 0.000 0.452 80 Y N 0.502 120.740 120.300 -0.103 0.000 2.220 80 Y HA 0.004 4.554 4.550 0.000 0.000 0.291 80 Y C 2.410 178.247 175.900 -0.106 0.000 1.129 80 Y CA 0.404 58.450 58.100 -0.089 0.000 1.161 80 Y CB -0.388 38.022 38.460 -0.084 0.000 0.997 80 Y HN -0.022 nan 8.280 nan 0.000 0.522 81 I N -0.075 120.501 120.570 0.010 0.000 2.179 81 I HA -0.336 3.834 4.170 0.001 0.000 0.242 81 I C 2.225 178.305 176.117 -0.063 0.000 1.088 81 I CA 1.522 62.786 61.300 -0.060 0.000 1.357 81 I CB -0.368 37.553 38.000 -0.131 0.000 1.051 81 I HN 0.136 nan 8.210 nan 0.000 0.409 82 K N 0.775 121.126 120.400 -0.081 0.000 2.103 82 K HA -0.164 4.157 4.320 0.001 0.000 0.207 82 K C 2.184 178.754 176.600 -0.050 0.000 1.048 82 K CA 1.521 57.764 56.287 -0.073 0.000 0.930 82 K CB -0.249 32.198 32.500 -0.089 0.000 0.716 82 K HN 0.334 nan 8.250 nan 0.000 0.444 83 A N 0.937 123.733 122.820 -0.039 0.000 2.015 83 A HA -0.077 4.244 4.320 0.001 0.000 0.219 83 A C 1.985 179.566 177.584 -0.004 0.000 1.163 83 A CA 1.048 53.074 52.037 -0.019 0.000 0.646 83 A CB -0.375 18.621 19.000 -0.007 0.000 0.806 83 A HN 0.155 nan 8.150 nan 0.000 0.448 84 L N -0.699 120.522 121.223 -0.004 0.000 2.179 84 L HA -0.110 4.231 4.340 0.001 0.000 0.208 84 L C 2.127 178.983 176.870 -0.023 0.000 1.096 84 L CA 1.053 55.886 54.840 -0.011 0.000 0.779 84 L CB -0.499 41.549 42.059 -0.018 0.000 0.922 84 L HN 0.472 nan 8.230 nan 0.000 0.443 85 N N -0.079 118.602 118.700 -0.031 0.000 2.309 85 N HA -0.147 4.593 4.740 0.001 0.000 0.182 85 N C 1.807 177.302 175.510 -0.025 0.000 1.018 85 N CA 0.365 53.395 53.050 -0.033 0.000 0.876 85 N CB 0.015 38.478 38.487 -0.041 0.000 0.972 85 N HN 0.226 nan 8.380 nan 0.000 0.434 86 R N 1.281 121.768 120.500 -0.022 0.000 2.119 86 R HA -0.096 4.245 4.340 0.001 0.000 0.246 86 R C 1.478 177.770 176.300 -0.014 0.000 1.146 86 R CA 1.462 57.552 56.100 -0.017 0.000 0.962 86 R CB -0.078 30.213 30.300 -0.015 0.000 0.863 86 R HN 0.381 nan 8.270 nan 0.000 0.442 87 N N 0.303 118.995 118.700 -0.014 0.000 2.409 87 N HA -0.067 4.674 4.740 0.001 0.000 0.179 87 N C 0.361 175.863 175.510 -0.014 0.000 1.032 87 N CA 0.739 53.782 53.050 -0.012 0.000 0.898 87 N CB -0.099 38.382 38.487 -0.011 0.000 0.971 87 N HN 0.169 nan 8.380 nan 0.000 0.441 88 S N 1.152 116.842 115.700 -0.018 0.000 2.558 88 S HA 0.010 4.481 4.470 0.001 0.000 0.288 88 S C 0.531 175.122 174.600 -0.015 0.000 1.318 88 S CA -0.304 57.884 58.200 -0.020 0.000 1.056 88 S CB 0.942 64.127 63.200 -0.025 0.000 0.853 88 S HN 0.004 nan 8.310 nan 0.000 0.505 89 D N 1.288 121.679 120.400 -0.015 0.000 2.144 89 D HA 0.038 4.679 4.640 0.001 0.000 0.200 89 D C 0.783 177.078 176.300 -0.009 0.000 0.978 89 D CA 1.201 55.194 54.000 -0.011 0.000 0.833 89 D CB 0.083 40.877 40.800 -0.011 0.000 0.961 89 D HN 0.504 nan 8.370 nan 0.000 0.470 90 R N 0.318 120.812 120.500 -0.011 0.000 2.460 90 R HA 0.421 4.761 4.340 0.001 0.000 0.303 90 R C -0.492 175.805 176.300 -0.005 0.000 0.968 90 R CA -0.468 55.629 56.100 -0.006 0.000 0.889 90 R CB 1.785 32.082 30.300 -0.005 0.000 1.123 90 R HN 0.033 nan 8.270 nan 0.000 0.455 91 S N 3.442 119.142 115.700 0.001 0.000 2.510 91 S HA 0.260 4.730 4.470 0.001 0.000 0.279 91 S C 0.338 174.946 174.600 0.013 0.000 1.284 91 S CA -0.643 57.559 58.200 0.003 0.000 1.059 91 S CB 0.621 63.825 63.200 0.005 0.000 0.901 91 S HN 0.325 nan 8.310 nan 0.000 0.491 92 I N 4.771 125.348 120.570 0.011 0.000 2.321 92 I HA 0.368 4.539 4.170 0.001 0.000 0.291 92 I C -1.823 174.321 176.117 0.045 0.000 0.998 92 I CA -2.704 58.613 61.300 0.028 0.000 1.227 92 I CB 0.562 38.565 38.000 0.006 0.000 1.368 92 I HN 0.506 nan 8.210 nan 0.000 0.466 93 P HA 0.304 nan 4.420 nan 0.000 0.271 93 P C -0.804 176.555 177.300 0.098 0.000 1.218 93 P CA -0.521 62.669 63.100 0.150 0.000 0.780 93 P CB 1.268 33.114 31.700 0.243 0.000 0.901 94 M N 1.228 120.836 119.600 0.013 0.000 2.151 94 M HA 0.314 4.794 4.480 0.001 0.000 0.290 94 M C -1.302 174.952 176.300 -0.076 0.000 0.965 94 M CA -0.185 55.025 55.300 -0.150 0.000 0.930 94 M CB 1.791 34.324 32.600 -0.112 0.000 1.560 94 M HN 0.101 nan 8.290 nan 0.000 0.438 95 T N 4.266 118.721 114.554 -0.166 0.000 2.744 95 T HA 0.508 4.858 4.350 0.001 0.000 0.291 95 T C -0.656 174.036 174.700 -0.013 0.000 0.957 95 T CA -0.370 61.741 62.100 0.019 0.000 1.002 95 T CB 0.956 69.933 68.868 0.180 0.000 0.919 95 T HN 0.513 nan 8.240 nan 0.000 0.468 96 V N 4.382 124.314 119.914 0.031 0.000 2.384 96 V HA 0.530 4.650 4.120 0.001 0.000 0.287 96 V C -0.255 175.871 176.094 0.054 0.000 1.020 96 V CA -0.651 61.682 62.300 0.055 0.000 0.850 96 V CB 1.643 33.508 31.823 0.071 0.000 0.987 96 V HN 0.808 nan 8.190 nan 0.000 0.436 97 D N 2.715 123.086 120.400 -0.049 0.000 2.552 97 D HA 0.649 5.289 4.640 0.001 0.000 0.239 97 D C -1.506 174.574 176.300 -0.368 0.000 1.139 97 D CA -0.314 53.654 54.000 -0.053 0.000 0.914 97 D CB 2.194 42.988 40.800 -0.010 0.000 1.461 97 D HN 0.210 nan 8.370 nan 0.000 0.462 98 F N 0.972 120.810 119.950 -0.186 0.000 2.520 98 F HA 0.505 5.033 4.527 0.000 0.000 0.322 98 F C -0.009 175.688 175.800 -0.173 0.000 1.103 98 F CA -0.921 56.923 58.000 -0.259 0.000 0.926 98 F CB 1.687 40.529 39.000 -0.263 0.000 1.154 98 F HN 0.146 nan 8.300 nan 0.000 0.453 99 I N 3.923 124.482 120.570 -0.019 0.000 2.354 99 I HA 0.417 4.588 4.170 0.001 0.000 0.286 99 I C -0.414 175.707 176.117 0.006 0.000 1.007 99 I CA -0.597 60.694 61.300 -0.015 0.000 1.167 99 I CB 0.473 38.445 38.000 -0.046 0.000 1.320 99 I HN 0.603 nan 8.210 nan 0.000 0.458 100 R N 7.847 128.354 120.500 0.011 0.000 2.234 100 R HA 0.512 4.853 4.340 0.001 0.000 0.324 100 R C -1.487 174.816 176.300 0.005 0.000 1.054 100 R CA -0.405 55.701 56.100 0.010 0.000 0.912 100 R CB 0.656 30.952 30.300 -0.008 0.000 1.030 100 R HN 0.657 nan 8.270 nan 0.000 0.455 101 L N 4.786 126.017 121.223 0.013 0.000 2.296 101 L HA 0.424 4.764 4.340 0.001 0.000 0.286 101 L C 0.194 177.073 176.870 0.015 0.000 1.023 101 L CA -0.725 54.123 54.840 0.013 0.000 0.812 101 L CB 1.587 43.656 42.059 0.017 0.000 1.223 101 L HN 0.542 nan 8.230 nan 0.000 0.421 102 K N 2.132 122.539 120.400 0.011 0.000 2.144 102 K HA 0.278 4.599 4.320 0.001 0.000 0.270 102 K C 0.475 177.084 176.600 0.015 0.000 1.005 102 K CA -0.402 55.892 56.287 0.010 0.000 0.932 102 K CB 1.333 33.837 32.500 0.006 0.000 1.021 102 K HN 0.772 nan 8.250 nan 0.000 0.462 108 Q N -1.003 118.826 119.800 0.049 0.000 2.143 108 Q HA 0.404 4.744 4.340 0.001 0.000 0.242 108 Q C 0.726 176.747 176.000 0.036 0.000 0.790 108 Q CA 0.289 56.117 55.803 0.042 0.000 0.954 108 Q CB 0.662 29.421 28.738 0.035 0.000 1.155 108 Q HN 0.046 nan 8.270 nan 0.000 0.474 109 S N 0.964 116.684 115.700 0.034 0.000 2.474 109 S HA 0.173 4.643 4.470 0.001 0.000 0.224 109 S C 0.846 175.463 174.600 0.029 0.000 1.209 109 S CA 0.310 58.527 58.200 0.028 0.000 1.212 109 S CB 0.525 63.739 63.200 0.023 0.000 1.137 109 S HN 0.638 nan 8.310 nan 0.000 0.446 110 T N 0.067 114.642 114.554 0.035 0.000 3.007 110 T HA -0.036 4.315 4.350 0.001 0.000 0.270 110 T C 2.099 176.814 174.700 0.025 0.000 1.107 110 T CA 1.060 63.182 62.100 0.036 0.000 1.118 110 T CB -0.193 68.703 68.868 0.047 0.000 0.889 110 T HN 0.542 nan 8.240 nan 0.000 0.506 111 G N 1.629 110.442 108.800 0.022 0.000 2.443 111 G HA2 -0.096 3.865 3.960 0.001 0.000 0.219 111 G HA3 -0.096 3.865 3.960 0.001 0.000 0.219 111 G C 0.176 175.082 174.900 0.010 0.000 1.131 111 G CA 0.122 45.229 45.100 0.013 0.000 0.775 111 G HN 0.379 nan 8.290 nan 0.000 0.547 112 D N 0.865 121.273 120.400 0.014 0.000 2.344 112 D HA 0.297 4.937 4.640 0.001 0.000 0.253 112 D C 0.669 176.977 176.300 0.013 0.000 1.255 112 D CA -0.087 53.921 54.000 0.013 0.000 0.894 112 D CB 0.793 41.601 40.800 0.014 0.000 1.067 112 D HN 0.451 nan 8.370 nan 0.000 0.492 113 I N -1.282 119.294 120.570 0.010 0.000 2.385 113 I HA 0.435 4.605 4.170 0.001 0.000 0.294 113 I C -0.268 175.856 176.117 0.011 0.000 0.988 113 I CA -0.754 60.553 61.300 0.010 0.000 1.265 113 I CB 1.329 39.333 38.000 0.007 0.000 1.388 113 I HN -0.115 nan 8.210 nan 0.000 0.480 114 K N 5.943 126.350 120.400 0.011 0.000 2.473 114 K HA 0.471 4.791 4.320 0.001 0.000 0.246 114 K C -1.100 175.505 176.600 0.007 0.000 1.011 114 K CA -0.685 55.608 56.287 0.010 0.000 0.984 114 K CB 2.015 34.521 32.500 0.009 0.000 1.250 114 K HN 0.495 nan 8.250 nan 0.000 0.454 115 V N 4.883 124.801 119.914 0.007 0.000 2.530 115 V HA 0.113 4.233 4.120 0.001 0.000 0.282 115 V C 1.345 177.438 176.094 -0.001 0.000 1.048 115 V CA 0.067 62.368 62.300 0.001 0.000 0.997 115 V CB 0.755 32.578 31.823 -0.001 0.000 0.987 115 V HN 0.672 nan 8.190 nan 0.000 0.477 116 I N 3.267 123.833 120.570 -0.005 0.000 2.726 116 I HA 0.210 4.380 4.170 0.001 0.000 0.243 116 I C 1.776 177.884 176.117 -0.014 0.000 1.082 116 I CA 0.834 62.128 61.300 -0.009 0.000 1.447 116 I CB -0.263 37.729 38.000 -0.013 0.000 1.250 116 I HN 0.734 nan 8.210 nan 0.000 0.453 117 G N 0.934 109.723 108.800 -0.019 0.000 2.621 117 G HA2 0.394 4.354 3.960 0.001 0.000 0.306 117 G HA3 0.394 4.354 3.960 0.001 0.000 0.306 117 G C 0.393 175.276 174.900 -0.028 0.000 0.893 117 G CA -0.157 44.929 45.100 -0.023 0.000 1.486 117 G HN 0.449 nan 8.290 nan 0.000 0.477 118 G N 0.430 109.215 108.800 -0.026 0.000 4.098 118 G HA2 0.483 4.443 3.960 0.001 0.000 0.300 118 G HA3 0.483 4.443 3.960 0.001 0.000 0.300 118 G C 0.149 175.024 174.900 -0.042 0.000 1.187 118 G CA 0.354 45.430 45.100 -0.039 0.000 0.964 118 G HN 0.800 nan 8.290 nan 0.000 0.559 119 D N 0.186 120.562 120.400 -0.038 0.000 2.256 119 D HA 0.435 5.076 4.640 0.001 0.000 0.250 119 D C 0.377 176.652 176.300 -0.042 0.000 1.093 119 D CA -0.582 53.401 54.000 -0.027 0.000 0.882 119 D CB 0.298 41.087 40.800 -0.017 0.000 1.185 119 D HN 0.089 nan 8.370 nan 0.000 0.437 120 D N -0.085 120.299 120.400 -0.026 0.000 2.704 120 D HA -0.169 4.471 4.640 0.001 0.000 0.232 120 D C 1.879 178.125 176.300 -0.090 0.000 1.183 120 D CA 0.941 54.925 54.000 -0.026 0.000 0.647 120 D CB -1.624 39.170 40.800 -0.010 0.000 1.013 120 D HN 0.966 nan 8.370 nan 0.000 0.415 121 L N -0.027 121.079 121.223 -0.194 0.000 2.353 121 L HA -0.132 4.208 4.340 0.001 0.000 0.220 121 L C 2.506 179.096 176.870 -0.466 0.000 1.133 121 L CA 2.176 56.718 54.840 -0.497 0.000 0.798 121 L CB -1.150 nan 42.059 nan 0.000 0.922 121 L HN 0.491 nan 8.230 nan 0.000 0.445 122 S N -1.171 114.481 115.700 -0.079 0.000 2.603 122 S HA -0.119 4.352 4.470 0.001 0.000 0.229 122 S C 1.792 176.428 174.600 0.060 0.000 0.972 122 S CA 1.134 59.424 58.200 0.149 0.000 0.935 122 S CB -1.312 62.010 63.200 0.204 0.000 0.769 122 S HN 0.906 nan 8.310 nan 0.000 0.536 123 T N -0.648 113.904 114.554 -0.004 0.000 3.055 123 T HA 0.181 4.531 4.350 0.001 0.000 0.265 123 T C 1.368 176.080 174.700 0.021 0.000 1.111 123 T CA 0.153 62.259 62.100 0.009 0.000 1.118 123 T CB -0.405 68.465 68.868 0.003 0.000 0.909 123 T HN 0.266 nan 8.240 nan 0.000 0.501 124 L N 1.761 122.985 121.223 0.002 0.000 2.313 124 L HA 0.220 4.560 4.340 0.001 0.000 0.214 124 L C 1.174 178.084 176.870 0.066 0.000 1.119 124 L CA 0.776 55.630 54.840 0.024 0.000 0.809 124 L CB -1.105 40.943 42.059 -0.018 0.000 0.933 124 L HN 0.240 nan 8.230 nan 0.000 0.449 125 T N 0.263 114.870 114.554 0.089 0.000 2.867 125 T HA 0.349 4.699 4.350 0.001 0.000 0.297 125 T C 1.236 175.970 174.700 0.056 0.000 0.989 125 T CA 0.606 62.761 62.100 0.092 0.000 1.159 125 T CB 0.312 69.243 68.868 0.106 0.000 0.928 125 T HN 0.532 nan 8.240 nan 0.000 0.538 126 G N 2.547 111.375 108.800 0.046 0.000 2.168 126 G HA2 -0.228 3.732 3.960 0.001 0.000 0.257 126 G HA3 -0.228 3.732 3.960 0.001 0.000 0.257 126 G C 0.122 175.039 174.900 0.029 0.000 0.997 126 G CA 0.043 45.159 45.100 0.027 0.000 0.708 126 G HN 0.570 nan 8.290 nan 0.000 0.520 127 K N 0.030 120.459 120.400 0.047 0.000 2.267 127 K HA 0.328 4.649 4.320 0.001 0.000 0.246 127 K C 0.030 176.668 176.600 0.064 0.000 0.954 127 K CA -0.921 55.408 56.287 0.070 0.000 0.824 127 K CB 1.025 33.588 32.500 0.104 0.000 1.167 127 K HN 0.297 nan 8.250 nan 0.000 0.431 128 N N 0.626 119.370 118.700 0.073 0.000 2.402 128 N HA 0.149 4.889 4.740 0.001 0.000 0.252 128 N C -0.773 174.772 175.510 0.059 0.000 1.118 128 N CA -0.324 52.761 53.050 0.058 0.000 0.945 128 N CB 0.762 39.281 38.487 0.054 0.000 1.147 128 N HN 0.070 nan 8.380 nan 0.000 0.495 129 V N 3.138 123.088 119.914 0.060 0.000 2.398 129 V HA 0.298 4.419 4.120 0.001 0.000 0.286 129 V C -0.224 175.914 176.094 0.073 0.000 1.026 129 V CA -0.804 61.529 62.300 0.055 0.000 0.868 129 V CB 1.363 33.216 31.823 0.050 0.000 0.982 129 V HN 0.449 nan 8.190 nan 0.000 0.443 130 L N 7.045 128.307 121.223 0.065 0.000 2.295 130 L HA 0.592 4.933 4.340 0.001 0.000 0.281 130 L C -0.415 176.515 176.870 0.101 0.000 1.018 130 L CA 0.208 55.104 54.840 0.094 0.000 0.841 130 L CB 0.772 42.860 42.059 0.049 0.000 1.218 130 L HN 0.527 nan 8.230 nan 0.000 0.424 131 I N 5.701 126.344 120.570 0.123 0.000 2.371 131 I HA 0.317 4.487 4.170 0.001 0.000 0.290 131 I C -0.542 175.674 176.117 0.164 0.000 1.028 131 I CA -0.609 60.754 61.300 0.106 0.000 1.345 131 I CB 1.383 39.434 38.000 0.084 0.000 1.407 131 I HN 0.277 nan 8.210 nan 0.000 0.501 132 V N 5.722 125.732 119.914 0.159 0.000 2.409 132 V HA 0.394 4.515 4.120 0.001 0.000 0.291 132 V C -0.227 176.020 176.094 0.255 0.000 1.020 132 V CA -0.581 61.877 62.300 0.262 0.000 0.848 132 V CB 1.599 33.634 31.823 0.354 0.000 0.990 132 V HN 0.650 nan 8.190 nan 0.000 0.430 133 E N 2.620 123.021 120.200 0.334 0.000 2.277 133 E HA 0.438 4.789 4.350 0.001 0.000 0.266 133 E C 0.136 176.929 176.600 0.322 0.000 0.901 133 E CA -0.574 55.986 56.400 0.267 0.000 0.782 133 E CB 1.968 31.782 29.700 0.190 0.000 1.228 133 E HN 0.689 nan 8.360 nan 0.000 0.424 134 D N 3.080 123.612 120.400 0.220 0.000 2.262 134 D HA 0.089 4.729 4.640 0.001 0.000 0.212 134 D C 0.549 176.844 176.300 -0.009 0.000 0.964 134 D CA 0.393 54.450 54.000 0.095 0.000 0.875 134 D CB 0.395 41.285 40.800 0.150 0.000 0.996 134 D HN 0.331 nan 8.370 nan 0.000 0.497 135 I N -0.259 120.332 120.570 0.035 0.000 2.656 135 I HA 0.399 4.569 4.170 0.001 0.000 0.292 135 I C -1.656 174.489 176.117 0.046 0.000 1.144 135 I CA -1.053 60.256 61.300 0.015 0.000 1.038 135 I CB 2.277 40.262 38.000 -0.025 0.000 1.244 135 I HN -0.201 nan 8.210 nan 0.000 0.420 136 I N 7.072 127.675 120.570 0.055 0.000 2.406 136 I HA 0.316 4.487 4.170 0.001 0.000 0.290 136 I C -0.275 175.878 176.117 0.059 0.000 0.999 136 I CA -0.138 61.209 61.300 0.079 0.000 1.124 136 I CB 1.812 39.890 38.000 0.130 0.000 1.289 136 I HN 0.650 nan 8.210 nan 0.000 0.441 137 D N 2.109 122.546 120.400 0.061 0.000 2.949 137 D HA -0.043 4.597 4.640 0.001 0.000 0.247 137 D C 1.838 178.178 176.300 0.067 0.000 1.552 137 D CA 1.200 55.234 54.000 0.056 0.000 1.231 137 D CB 0.147 40.981 40.800 0.057 0.000 0.990 137 D HN 0.524 nan 8.370 nan 0.000 0.270 138 T N -2.679 111.917 114.554 0.070 0.000 2.951 138 T HA 0.211 4.561 4.350 0.001 0.000 0.268 138 T C 1.743 176.492 174.700 0.082 0.000 1.073 138 T CA 1.393 63.534 62.100 0.068 0.000 1.134 138 T CB -0.245 68.659 68.868 0.060 0.000 0.884 138 T HN 0.544 nan 8.240 nan 0.000 0.479 139 G N 1.364 110.219 108.800 0.092 0.000 2.179 139 G HA2 -0.310 3.650 3.960 0.001 0.000 0.260 139 G HA3 -0.310 3.650 3.960 0.001 0.000 0.260 139 G C 0.879 175.812 174.900 0.054 0.000 0.977 139 G CA 0.563 45.735 45.100 0.120 0.000 0.641 139 G HN 0.566 nan 8.290 nan 0.000 0.533 140 K N -0.264 120.160 120.400 0.040 0.000 2.057 140 K HA -0.043 4.277 4.320 0.001 0.000 0.207 140 K C 2.637 179.231 176.600 -0.011 0.000 1.049 140 K CA 1.718 58.014 56.287 0.015 0.000 0.931 140 K CB -0.370 32.145 32.500 0.025 0.000 0.714 140 K HN 0.372 nan 8.250 nan 0.000 0.440 141 T N 1.547 116.100 114.554 -0.001 0.000 2.635 141 T HA -0.218 4.133 4.350 0.001 0.000 0.267 141 T C 1.780 176.450 174.700 -0.051 0.000 1.040 141 T CA 1.748 63.842 62.100 -0.010 0.000 1.156 141 T CB -0.188 68.688 68.868 0.013 0.000 0.863 141 T HN 0.133 nan 8.240 nan 0.000 0.430 142 M N 1.760 121.308 119.600 -0.087 0.000 2.132 142 M HA -0.088 4.392 4.480 0.001 0.000 0.263 142 M C 2.401 178.509 176.300 -0.321 0.000 1.065 142 M CA 1.580 56.761 55.300 -0.200 0.000 1.122 142 M CB -0.738 31.712 32.600 -0.251 0.000 1.365 142 M HN 0.414 nan 8.290 nan 0.000 0.411 143 Q N -1.248 118.363 119.800 -0.315 0.000 2.124 143 Q HA -0.163 4.178 4.340 0.001 0.000 0.202 143 Q C 1.553 177.477 176.000 -0.128 0.000 0.977 143 Q CA 2.294 57.944 55.803 -0.255 0.000 0.850 143 Q CB -0.975 27.682 28.738 -0.135 0.000 0.901 143 Q HN 0.644 nan 8.270 nan 0.000 0.429 144 T N -0.860 113.644 114.554 -0.083 0.000 2.896 144 T HA -0.030 4.321 4.350 0.001 0.000 0.263 144 T C 1.945 176.623 174.700 -0.037 0.000 1.050 144 T CA 0.582 62.656 62.100 -0.042 0.000 1.140 144 T CB -0.311 68.545 68.868 -0.020 0.000 0.877 144 T HN 0.277 nan 8.240 nan 0.000 0.457 145 L N 0.089 121.280 121.223 -0.053 0.000 2.046 145 L HA -0.011 4.329 4.340 0.001 0.000 0.208 145 L C 2.421 179.269 176.870 -0.037 0.000 1.077 145 L CA 1.495 56.312 54.840 -0.038 0.000 0.747 145 L CB -0.769 41.264 42.059 -0.044 0.000 0.896 145 L HN 0.276 nan 8.230 nan 0.000 0.432 146 L N -0.236 120.941 121.223 -0.077 0.000 2.083 146 L HA -0.167 4.173 4.340 0.001 0.000 0.209 146 L C 2.767 179.629 176.870 -0.014 0.000 1.083 146 L CA 1.499 56.305 54.840 -0.056 0.000 0.752 146 L CB -1.143 40.847 42.059 -0.115 0.000 0.899 146 L HN 0.197 nan 8.230 nan 0.000 0.433 147 S N -0.590 115.099 115.700 -0.017 0.000 2.370 147 S HA -0.194 4.277 4.470 0.001 0.000 0.226 147 S C 1.960 176.581 174.600 0.034 0.000 1.033 147 S CA 1.137 59.340 58.200 0.006 0.000 1.011 147 S CB -0.398 62.802 63.200 -0.000 0.000 0.852 147 S HN 0.388 nan 8.310 nan 0.000 0.457 148 L N 1.486 122.736 121.223 0.045 0.000 1.994 148 L HA -0.091 4.250 4.340 0.001 0.000 0.208 148 L C 2.268 179.240 176.870 0.169 0.000 1.071 148 L CA 1.505 56.404 54.840 0.099 0.000 0.745 148 L CB -0.523 41.582 42.059 0.077 0.000 0.892 148 L HN 0.209 nan 8.230 nan 0.000 0.431 149 V N 0.202 120.179 119.914 0.105 0.000 2.343 149 V HA -0.277 3.844 4.120 0.001 0.000 0.247 149 V C 2.633 178.814 176.094 0.145 0.000 1.051 149 V CA 1.733 64.099 62.300 0.110 0.000 1.036 149 V CB -0.656 31.193 31.823 0.043 0.000 0.654 149 V HN 0.464 nan 8.190 nan 0.000 0.451 150 R N -0.450 120.106 120.500 0.094 0.000 2.148 150 R HA -0.139 4.201 4.340 0.001 0.000 0.227 150 R C 2.255 178.594 176.300 0.065 0.000 1.103 150 R CA 1.036 57.180 56.100 0.072 0.000 0.983 150 R CB -0.240 30.085 30.300 0.043 0.000 0.874 150 R HN 0.621 nan 8.270 nan 0.000 0.451 151 Q N -0.724 119.115 119.800 0.066 0.000 2.364 151 Q HA -0.128 4.213 4.340 0.001 0.000 0.207 151 Q C 0.580 176.506 176.000 -0.123 0.000 0.970 151 Q CA 1.079 56.862 55.803 -0.033 0.000 0.888 151 Q CB 0.147 28.842 28.738 -0.072 0.000 0.951 151 Q HN 0.426 nan 8.270 nan 0.000 0.469 152 Y N 0.547 120.850 120.300 0.005 0.000 2.461 152 Y HA 0.091 4.642 4.550 0.001 0.000 0.277 152 Y C -0.366 175.538 175.900 0.008 0.000 1.182 152 Y CA -0.255 57.848 58.100 0.006 0.000 1.276 152 Y CB -0.201 38.264 38.460 0.008 0.000 1.087 152 Y HN 0.111 nan 8.280 nan 0.000 0.519 153 N N -0.235 118.525 118.700 0.100 0.000 2.641 153 N HA -0.168 4.572 4.740 0.001 0.000 0.267 153 N C -3.089 172.464 175.510 0.072 0.000 1.087 153 N CA -0.286 52.802 53.050 0.062 0.000 0.731 153 N CB -0.814 37.692 38.487 0.031 0.000 0.886 153 N HN 0.165 nan 8.380 nan 0.000 0.547 154 P HA 0.059 nan 4.420 nan 0.000 0.276 154 P C 0.659 177.984 177.300 0.043 0.000 1.252 154 P CA -0.480 62.657 63.100 0.062 0.000 0.802 154 P CB 0.901 32.639 31.700 0.064 0.000 1.035 155 K N 0.866 121.286 120.400 0.033 0.000 2.057 155 K HA 0.023 4.343 4.320 0.001 0.000 0.206 155 K C 0.504 177.116 176.600 0.020 0.000 1.050 155 K CA 1.275 57.572 56.287 0.016 0.000 0.935 155 K CB 0.035 32.533 32.500 -0.003 0.000 0.715 155 K HN 0.388 nan 8.250 nan 0.000 0.439 156 M N 0.535 120.155 119.600 0.033 0.000 2.421 156 M HA 0.270 4.750 4.480 0.001 0.000 0.287 156 M C -2.003 174.333 176.300 0.060 0.000 1.183 156 M CA -0.813 54.514 55.300 0.044 0.000 0.916 156 M CB 2.465 35.091 32.600 0.044 0.000 1.701 156 M HN -0.231 nan 8.290 nan 0.000 0.470 157 V N 4.222 124.177 119.914 0.068 0.000 2.483 157 V HA 0.594 4.715 4.120 0.001 0.000 0.297 157 V C -0.740 175.416 176.094 0.105 0.000 1.027 157 V CA -0.817 61.533 62.300 0.083 0.000 0.855 157 V CB 1.741 33.607 31.823 0.072 0.000 0.995 157 V HN 0.761 nan 8.190 nan 0.000 0.424 158 K N 3.074 123.561 120.400 0.145 0.000 2.328 158 K HA 0.830 5.150 4.320 0.001 0.000 0.246 158 K C -1.469 175.275 176.600 0.240 0.000 0.955 158 K CA -0.887 55.517 56.287 0.194 0.000 0.817 158 K CB 3.108 35.795 32.500 0.312 0.000 1.208 158 K HN 0.390 nan 8.250 nan 0.000 0.432 159 V N 1.328 121.397 119.914 0.258 0.000 2.487 159 V HA 0.478 4.598 4.120 0.001 0.000 0.298 159 V C -0.625 175.703 176.094 0.391 0.000 1.028 159 V CA -0.894 61.584 62.300 0.295 0.000 0.860 159 V CB 1.482 33.493 31.823 0.313 0.000 0.991 159 V HN 0.896 nan 8.190 nan 0.000 0.427 160 A N 3.418 126.488 122.820 0.416 0.000 2.303 160 A HA 0.837 5.157 4.320 0.001 0.000 0.320 160 A C -0.171 177.658 177.584 0.409 0.000 1.192 160 A CA -0.449 51.862 52.037 0.457 0.000 0.821 160 A CB 1.516 20.742 19.000 0.377 0.000 1.188 160 A HN 0.778 nan 8.150 nan 0.000 0.492 161 S N 2.494 118.387 115.700 0.322 0.000 2.532 161 S HA 0.412 4.882 4.470 0.001 0.000 0.299 161 S C 0.870 175.476 174.600 0.010 0.000 1.105 161 S CA -0.699 57.625 58.200 0.205 0.000 1.018 161 S CB 0.924 64.217 63.200 0.154 0.000 1.021 161 S HN 0.756 nan 8.310 nan 0.000 0.483 162 L N 4.267 125.243 121.223 -0.411 0.000 1.989 162 L HA 0.120 4.461 4.340 0.001 0.000 0.211 162 L C -0.285 176.515 176.870 -0.116 0.000 1.071 162 L CA 1.573 56.034 54.840 -0.632 0.000 0.749 162 L CB -0.095 41.309 42.059 -1.092 0.000 0.890 162 L HN 0.620 nan 8.230 nan 0.000 0.431 163 L N -0.425 120.756 121.223 -0.069 0.000 2.365 163 L HA 0.451 4.792 4.340 0.001 0.000 0.273 163 L C -0.886 176.001 176.870 0.029 0.000 1.000 163 L CA -0.592 54.263 54.840 0.026 0.000 0.819 163 L CB 2.072 44.133 42.059 0.004 0.000 1.284 163 L HN -0.316 nan 8.230 nan 0.000 0.418 164 V N 2.466 122.404 119.914 0.040 0.000 2.487 164 V HA 0.333 4.453 4.120 0.001 0.000 0.298 164 V C -0.132 175.979 176.094 0.029 0.000 1.028 164 V CA -0.793 61.526 62.300 0.032 0.000 0.860 164 V CB 2.026 33.858 31.823 0.016 0.000 0.991 164 V HN 0.613 nan 8.190 nan 0.000 0.427 165 K N 3.263 123.681 120.400 0.030 0.000 2.234 165 K HA 0.360 4.680 4.320 0.001 0.000 0.282 165 K C 0.374 176.989 176.600 0.025 0.000 1.039 165 K CA -0.475 55.830 56.287 0.030 0.000 0.928 165 K CB 0.678 33.198 32.500 0.033 0.000 1.039 165 K HN 0.554 nan 8.250 nan 0.000 0.470 166 R N 3.431 123.941 120.500 0.017 0.000 2.893 166 R HA 0.072 4.412 4.340 0.001 0.000 0.243 166 R C -1.052 175.259 176.300 0.018 0.000 1.481 166 R CA 0.103 56.208 56.100 0.008 0.000 1.250 166 R CB -0.410 29.886 30.300 -0.008 0.000 1.213 166 R HN 0.553 nan 8.270 nan 0.000 0.609 167 T N 2.630 117.199 114.554 0.025 0.000 2.829 167 T HA 0.283 4.633 4.350 0.001 0.000 0.280 167 T C -1.916 172.799 174.700 0.027 0.000 0.999 167 T CA -1.784 60.335 62.100 0.031 0.000 0.983 167 T CB 1.948 70.841 68.868 0.043 0.000 0.968 167 T HN 0.215 nan 8.240 nan 0.000 0.446 168 P HA -0.008 nan 4.420 nan 0.000 0.221 168 P C 1.211 178.528 177.300 0.028 0.000 1.145 168 P CA 0.686 63.800 63.100 0.023 0.000 0.795 168 P CB 0.167 31.880 31.700 0.021 0.000 0.775 169 R N -0.801 119.720 120.500 0.035 0.000 2.316 169 R HA 0.082 4.423 4.340 0.001 0.000 0.202 169 R C 0.976 177.302 176.300 0.044 0.000 1.029 169 R CA 0.094 56.218 56.100 0.040 0.000 1.018 169 R CB -0.347 29.981 30.300 0.047 0.000 0.888 169 R HN 0.095 nan 8.270 nan 0.000 0.471 170 S N 0.458 116.184 115.700 0.042 0.000 2.533 170 S HA 0.028 4.498 4.470 0.001 0.000 0.282 170 S C 1.397 176.026 174.600 0.049 0.000 1.304 170 S CA -0.568 57.661 58.200 0.049 0.000 1.063 170 S CB 1.141 64.365 63.200 0.042 0.000 0.881 170 S HN 0.189 nan 8.310 nan 0.000 0.493 171 V N 2.919 122.871 119.914 0.063 0.000 3.573 171 V HA 0.398 4.518 4.120 0.001 0.000 0.270 171 V C 1.498 177.633 176.094 0.069 0.000 1.221 171 V CA 0.787 63.124 62.300 0.062 0.000 1.163 171 V CB -1.111 30.752 31.823 0.065 0.000 0.847 171 V HN 1.413 nan 8.190 nan 0.000 0.468 172 G N -0.752 108.089 108.800 0.069 0.000 2.179 172 G HA2 -0.323 3.637 3.960 0.001 0.000 0.220 172 G HA3 -0.323 3.637 3.960 0.001 0.000 0.220 172 G C -0.104 174.828 174.900 0.052 0.000 0.990 172 G CA 0.099 45.227 45.100 0.045 0.000 0.646 172 G HN 0.895 nan 8.290 nan 0.000 0.517 173 Y N 2.586 122.890 120.300 0.007 0.000 2.569 173 Y HA 0.514 5.065 4.550 0.001 0.000 0.332 173 Y C 0.465 176.367 175.900 0.002 0.000 1.120 173 Y CA 0.092 58.196 58.100 0.006 0.000 1.416 173 Y CB 0.497 38.965 38.460 0.013 0.000 1.210 173 Y HN 0.098 nan 8.280 nan 0.000 0.528 174 K N 8.895 128.751 120.400 -0.907 0.000 2.358 174 K HA 0.363 4.683 4.320 0.001 0.000 0.260 174 K C -2.601 173.426 176.600 -0.955 0.000 0.956 174 K CA -1.891 53.970 56.287 -0.710 0.000 0.834 174 K CB 1.533 33.825 32.500 -0.348 0.000 1.102 174 K HN 0.477 nan 8.250 nan 0.000 0.431 175 P HA 0.030 nan 4.420 nan 0.000 0.272 175 P C 0.011 177.171 177.300 -0.234 0.000 1.230 175 P CA -0.230 62.727 63.100 -0.237 0.000 0.788 175 P CB 0.699 32.413 31.700 0.023 0.000 0.949 176 D N 0.277 120.540 120.400 -0.228 0.000 2.144 176 D HA -0.058 4.582 4.640 0.001 0.000 0.200 176 D C 0.152 175.988 176.300 -0.774 0.000 0.978 176 D CA 1.645 55.319 54.000 -0.542 0.000 0.833 176 D CB -0.027 40.362 40.800 -0.684 0.000 0.961 176 D HN 0.337 nan 8.370 nan 0.000 0.470 177 F N 0.281 120.243 119.950 0.019 0.000 2.518 177 F HA 0.407 4.935 4.527 0.001 0.000 0.323 177 F C -0.198 175.614 175.800 0.021 0.000 1.129 177 F CA -1.047 56.963 58.000 0.017 0.000 0.920 177 F CB 2.109 41.137 39.000 0.046 0.000 1.160 177 F HN -0.422 nan 8.300 nan 0.000 0.440 178 V N 2.230 122.217 119.914 0.122 0.000 2.577 178 V HA 0.482 4.602 4.120 0.001 0.000 0.303 178 V C 0.606 176.669 176.094 -0.052 0.000 1.042 178 V CA -0.592 61.730 62.300 0.036 0.000 0.872 178 V CB 1.374 33.185 31.823 -0.020 0.000 0.998 178 V HN 0.980 nan 8.190 nan 0.000 0.423 179 G N 3.700 112.441 108.800 -0.097 0.000 2.464 179 G HA2 0.024 3.984 3.960 0.001 0.000 0.214 179 G HA3 0.024 3.984 3.960 0.001 0.000 0.214 179 G C 0.027 174.511 174.900 -0.693 0.000 1.218 179 G CA 1.028 45.898 45.100 -0.382 0.000 0.794 179 G HN 0.461 nan 8.290 nan 0.000 0.542 180 F N -0.598 119.312 119.950 -0.067 0.000 2.569 180 F HA 0.460 4.987 4.527 0.000 0.000 0.312 180 F C -0.318 175.444 175.800 -0.063 0.000 1.109 180 F CA -1.112 56.848 58.000 -0.067 0.000 0.919 180 F CB 2.366 41.321 39.000 -0.075 0.000 1.211 180 F HN -0.006 nan 8.300 nan 0.000 0.446 181 E N 4.725 124.984 120.200 0.100 0.000 2.109 181 E HA 0.564 4.914 4.350 0.001 0.000 0.278 181 E C -1.100 175.506 176.600 0.010 0.000 0.954 181 E CA -0.463 55.959 56.400 0.037 0.000 0.779 181 E CB 1.021 30.717 29.700 -0.006 0.000 1.093 181 E HN 0.687 nan 8.360 nan 0.000 0.401 182 I N 1.186 121.757 120.570 0.001 0.000 2.797 182 I HA 0.645 4.815 4.170 0.001 0.000 0.307 182 I C -2.573 173.515 176.117 -0.048 0.000 1.033 182 I CA -3.148 58.119 61.300 -0.055 0.000 1.071 182 I CB 1.634 39.654 38.000 0.034 0.000 1.255 182 I HN 0.266 nan 8.210 nan 0.000 0.445 183 P HA -0.002 nan 4.420 nan 0.000 0.271 183 P C -0.819 176.537 177.300 0.094 0.000 1.233 183 P CA 0.036 63.127 63.100 -0.015 0.000 0.789 183 P CB 0.331 32.005 31.700 -0.044 0.000 0.951 184 D N 1.605 122.051 120.400 0.077 0.000 2.600 184 D HA 0.091 4.731 4.640 0.001 0.000 0.226 184 D C -0.481 175.886 176.300 0.112 0.000 1.119 184 D CA 0.357 54.407 54.000 0.083 0.000 1.051 184 D CB -0.887 39.949 40.800 0.060 0.000 1.106 184 D HN 0.139 nan 8.370 nan 0.000 0.491 185 K N 1.036 121.522 120.400 0.144 0.000 2.435 185 K HA 0.331 4.652 4.320 0.001 0.000 0.251 185 K C -0.898 175.750 176.600 0.079 0.000 0.954 185 K CA -1.021 55.341 56.287 0.125 0.000 0.820 185 K CB 1.763 34.344 32.500 0.135 0.000 1.292 185 K HN 0.032 nan 8.250 nan 0.000 0.436 186 F N 3.331 123.246 119.950 -0.059 0.000 2.438 186 F HA 0.216 4.743 4.527 0.000 0.000 0.360 186 F C -0.134 175.563 175.800 -0.172 0.000 1.118 186 F CA -0.423 57.530 58.000 -0.079 0.000 1.164 186 F CB 0.476 39.434 39.000 -0.070 0.000 1.131 186 F HN 0.162 nan 8.300 nan 0.000 0.527 187 V N 5.636 125.261 119.914 -0.481 0.000 2.732 187 V HA 0.887 5.007 4.120 0.001 0.000 0.310 187 V C -0.586 175.258 176.094 -0.416 0.000 1.053 187 V CA -0.635 61.426 62.300 -0.399 0.000 0.957 187 V CB 1.127 32.774 31.823 -0.293 0.000 1.018 187 V HN 0.683 nan 8.190 nan 0.000 0.452 188 V N -0.401 119.299 119.914 -0.357 0.000 3.160 188 V HA 1.126 5.246 4.120 0.001 0.000 0.310 188 V C 0.289 176.241 176.094 -0.237 0.000 1.181 188 V CA -0.222 61.890 62.300 -0.313 0.000 1.047 188 V CB 0.902 32.364 31.823 -0.601 0.000 1.068 188 V HN 2.607 nan 8.190 nan 0.000 0.441 189 G N -0.309 108.431 108.800 -0.101 0.000 2.612 189 G HA2 0.260 4.220 3.960 0.001 0.000 0.686 189 G HA3 0.260 4.220 3.960 0.001 0.000 0.686 189 G C -0.454 174.513 174.900 0.112 0.000 1.274 189 G CA 0.453 45.554 45.100 0.002 0.000 0.849 189 G HN 2.564 nan 8.290 nan 0.000 0.595 190 Y N -1.562 118.740 120.300 0.003 0.000 2.709 190 Y HA -0.342 4.209 4.550 0.000 0.000 0.481 190 Y C 2.423 178.359 175.900 0.059 0.000 1.059 190 Y CA 5.067 63.194 58.100 0.045 0.000 3.016 190 Y CB -1.589 36.903 38.460 0.053 0.000 1.024 190 Y HN 2.302 nan 8.280 nan 0.000 0.589 191 A N -0.079 122.626 122.820 -0.192 0.000 2.358 191 A HA 0.501 4.821 4.320 0.001 0.000 0.223 191 A C 0.029 177.587 177.584 -0.043 0.000 1.218 191 A CA 0.261 52.159 52.037 -0.232 0.000 0.942 191 A CB 0.149 19.062 19.000 -0.145 0.000 1.005 191 A HN 0.246 nan 8.150 nan 0.000 0.514 192 L N 2.827 124.054 121.223 0.006 0.000 2.265 192 L HA 0.321 4.661 4.340 0.001 0.000 0.289 192 L C -0.737 176.181 176.870 0.080 0.000 1.033 192 L CA -0.821 54.033 54.840 0.024 0.000 0.814 192 L CB 1.179 43.220 42.059 -0.031 0.000 1.203 192 L HN 0.384 nan 8.230 nan 0.000 0.423 193 D N 2.013 122.487 120.400 0.123 0.000 2.277 193 D HA 0.126 4.767 4.640 0.001 0.000 0.250 193 D C -1.185 175.326 176.300 0.353 0.000 1.032 193 D CA -0.461 53.668 54.000 0.216 0.000 0.947 193 D CB 2.247 43.121 40.800 0.122 0.000 1.159 193 D HN 0.335 nan 8.370 nan 0.000 0.460 194 Y N 1.223 121.739 120.300 0.360 0.000 2.388 194 Y HA 0.169 4.719 4.550 0.001 0.000 0.328 194 Y C -0.021 176.078 175.900 0.332 0.000 0.963 194 Y CA -0.799 57.537 58.100 0.393 0.000 1.240 194 Y CB 0.115 38.912 38.460 0.563 0.000 1.118 194 Y HN 0.421 nan 8.280 nan 0.000 0.484 195 N N 4.786 123.465 118.700 -0.035 0.000 2.716 195 N HA -0.317 4.423 4.740 0.001 0.000 0.250 195 N C 0.632 176.159 175.510 0.029 0.000 1.033 195 N CA 1.739 54.778 53.050 -0.018 0.000 0.727 195 N CB -1.222 37.238 38.487 -0.045 0.000 0.950 195 N HN 1.089 nan 8.380 nan 0.000 0.541 196 E N -3.709 116.485 120.200 -0.011 0.000 4.129 196 E HA -0.283 4.067 4.350 0.001 0.000 0.354 196 E C -0.311 176.121 176.600 -0.280 0.000 0.673 196 E CA 1.728 58.038 56.400 -0.149 0.000 1.347 196 E CB -2.376 27.183 29.700 -0.235 0.000 1.722 196 E HN 0.646 nan 8.360 nan 0.000 0.410 197 Y N -1.327 118.901 120.300 -0.120 0.000 2.392 197 Y HA 0.574 5.124 4.550 0.000 0.000 0.323 197 Y C 1.565 177.337 175.900 -0.213 0.000 1.291 197 Y CA -0.111 57.762 58.100 -0.378 0.000 1.345 197 Y CB 0.629 38.499 38.460 -0.984 0.000 1.320 197 Y HN 0.375 nan 8.280 nan 0.000 0.518 198 F N -1.896 118.041 119.950 -0.021 0.000 2.656 198 F HA -0.321 4.207 4.527 0.000 0.000 0.381 198 F C 1.578 177.363 175.800 -0.024 0.000 0.603 198 F CA 0.460 58.336 58.000 -0.208 0.000 1.335 198 F CB -1.393 37.443 39.000 -0.274 0.000 1.836 198 F HN 0.431 nan 8.300 nan 0.000 0.290 199 R N 1.612 122.187 120.500 0.125 0.000 2.139 199 R HA -0.161 4.180 4.340 0.001 0.000 0.243 199 R C 1.909 178.256 176.300 0.078 0.000 1.145 199 R CA 2.094 58.230 56.100 0.061 0.000 0.976 199 R CB -0.460 29.839 30.300 -0.003 0.000 0.866 199 R HN 0.641 nan 8.270 nan 0.000 0.449 200 D N -0.828 119.670 120.400 0.164 0.000 2.349 200 D HA -0.071 4.569 4.640 0.001 0.000 0.215 200 D C 0.147 176.566 176.300 0.198 0.000 1.016 200 D CA -0.138 53.964 54.000 0.170 0.000 0.870 200 D CB -0.149 40.773 40.800 0.204 0.000 0.917 200 D HN 0.110 nan 8.370 nan 0.000 0.524 201 L N 1.630 122.999 121.223 0.245 0.000 2.313 201 L HA 0.238 4.579 4.340 0.001 0.000 0.282 201 L C 0.688 177.574 176.870 0.027 0.000 1.092 201 L CA -0.140 54.805 54.840 0.174 0.000 0.831 201 L CB 0.875 43.046 42.059 0.186 0.000 1.159 201 L HN -0.334 nan 8.230 nan 0.000 0.442 202 N N 1.849 120.448 118.700 -0.169 0.000 2.354 202 N HA -0.006 4.734 4.740 0.001 0.000 0.179 202 N C -0.530 174.904 175.510 -0.127 0.000 1.021 202 N CA 0.661 53.561 53.050 -0.249 0.000 0.887 202 N CB -0.166 37.977 38.487 -0.573 0.000 0.974 202 N HN 0.743 nan 8.380 nan 0.000 0.437 203 H N -1.479 117.654 119.070 0.105 0.000 2.499 203 H HA 0.398 4.954 4.556 0.000 0.000 0.340 203 H C -0.380 174.936 175.328 -0.020 0.000 1.148 203 H CA -1.007 55.044 56.048 0.005 0.000 1.215 203 H CB 1.663 31.375 29.762 -0.084 0.000 1.529 203 H HN -0.306 nan 8.280 nan 0.000 0.510 204 V N 1.824 121.763 119.914 0.042 0.000 2.439 204 V HA 0.279 4.399 4.120 0.001 0.000 0.271 204 V C 0.637 176.673 176.094 -0.097 0.000 1.040 204 V CA 0.262 62.534 62.300 -0.046 0.000 1.002 204 V CB -0.682 31.082 31.823 -0.098 0.000 1.000 204 V HN 0.960 nan 8.190 nan 0.000 0.477 205 C N 5.170 124.351 119.300 -0.198 0.000 2.971 205 C HA 0.854 5.315 4.460 0.001 0.000 0.310 205 C C -0.133 174.577 174.990 -0.468 0.000 1.285 205 C CA -0.679 58.158 59.018 -0.302 0.000 1.593 205 C CB 1.682 29.310 27.740 -0.186 0.000 2.076 205 C HN 0.503 nan 8.230 nan 0.000 0.472 206 V N 3.558 123.129 119.914 -0.570 0.000 2.461 206 V HA 0.303 4.424 4.120 0.001 0.000 0.275 206 V C 0.533 176.433 176.094 -0.323 0.000 1.047 206 V CA -0.008 61.994 62.300 -0.496 0.000 0.955 206 V CB 1.095 32.586 31.823 -0.553 0.000 0.988 206 V HN 0.803 nan 8.190 nan 0.000 0.471 207 I N 5.085 125.486 120.570 -0.281 0.000 2.648 207 I HA 0.126 4.296 4.170 0.001 0.000 0.284 207 I C 1.089 177.113 176.117 -0.156 0.000 1.153 207 I CA 0.404 61.545 61.300 -0.265 0.000 1.426 207 I CB 1.057 38.875 38.000 -0.304 0.000 1.381 207 I HN 0.911 nan 8.210 nan 0.000 0.571 208 S N 5.853 121.493 115.700 -0.099 0.000 2.681 208 S HA 0.260 4.730 4.470 0.001 0.000 0.270 208 S C 0.828 175.381 174.600 -0.077 0.000 1.209 208 S CA -0.617 57.545 58.200 -0.064 0.000 0.988 208 S CB 1.437 64.625 63.200 -0.020 0.000 1.006 208 S HN 0.665 nan 8.310 nan 0.000 0.558 209 E N 0.766 120.929 120.200 -0.061 0.000 2.107 209 E HA -0.079 4.271 4.350 0.001 0.000 0.191 209 E C 2.271 178.830 176.600 -0.070 0.000 0.982 209 E CA 1.722 58.082 56.400 -0.067 0.000 0.809 209 E CB -0.919 28.753 29.700 -0.047 0.000 0.756 209 E HN 0.930 nan 8.360 nan 0.000 0.459 210 T N -1.460 113.058 114.554 -0.060 0.000 2.904 210 T HA -0.038 4.312 4.350 0.001 0.000 0.267 210 T C 2.034 176.652 174.700 -0.137 0.000 1.059 210 T CA 1.421 63.471 62.100 -0.082 0.000 1.137 210 T CB -0.330 68.502 68.868 -0.060 0.000 0.879 210 T HN 0.131 nan 8.240 nan 0.000 0.467 211 G N 1.070 109.824 108.800 -0.077 0.000 2.404 211 G HA2 -0.129 3.831 3.960 0.001 0.000 0.215 211 G HA3 -0.129 3.831 3.960 0.001 0.000 0.215 211 G C 1.670 176.530 174.900 -0.066 0.000 1.174 211 G CA 0.806 45.889 45.100 -0.028 0.000 0.780 211 G HN 0.554 nan 8.290 nan 0.000 0.537 212 K N 0.270 120.597 120.400 -0.121 0.000 2.063 212 K HA -0.007 4.313 4.320 0.001 0.000 0.208 212 K C 2.784 179.389 176.600 0.008 0.000 1.048 212 K CA 1.276 57.472 56.287 -0.151 0.000 0.928 212 K CB -0.196 32.197 32.500 -0.178 0.000 0.713 212 K HN 0.264 nan 8.250 nan 0.000 0.442 213 A N 0.676 123.459 122.820 -0.062 0.000 1.930 213 A HA -0.103 4.217 4.320 0.001 0.000 0.215 213 A C 1.931 179.448 177.584 -0.111 0.000 1.176 213 A CA 1.175 53.178 52.037 -0.057 0.000 0.632 213 A CB -0.245 18.714 19.000 -0.068 0.000 0.819 213 A HN 0.207 nan 8.150 nan 0.000 0.445 214 K N -1.666 118.569 120.400 -0.275 0.000 2.097 214 K HA -0.115 4.205 4.320 0.001 0.000 0.205 214 K C 0.550 176.881 176.600 -0.448 0.000 1.050 214 K CA 1.311 57.309 56.287 -0.482 0.000 0.938 214 K CB -0.125 31.841 32.500 -0.890 0.000 0.718 214 K HN 0.548 nan 8.250 nan 0.000 0.442 215 Y N 1.340 121.589 120.300 -0.085 0.000 2.555 215 Y HA 0.133 4.683 4.550 0.000 0.000 0.259 215 Y C 0.186 176.180 175.900 0.156 0.000 1.179 215 Y CA -0.777 57.236 58.100 -0.146 0.000 1.230 215 Y CB -0.098 38.237 38.460 -0.209 0.000 1.146 215 Y HN -0.078 nan 8.280 nan 0.000 0.526 216 K N 1.418 121.974 120.400 0.261 0.000 2.380 216 K HA 0.385 4.705 4.320 0.001 0.000 0.267 216 K C 0.317 176.965 176.600 0.080 0.000 0.990 216 K CA 0.292 56.678 56.287 0.164 0.000 0.946 216 K CB 1.028 33.602 32.500 0.123 0.000 0.937 216 K HN 0.094 nan 8.250 nan 0.000 0.491 217 A N 0.000 122.823 122.820 0.005 0.000 2.254 217 A HA 0.000 4.320 4.320 0.001 0.000 0.244 217 A CA 0.000 52.042 52.037 0.008 0.000 0.836 217 A CB 0.000 18.979 19.000 -0.036 0.000 0.831 217 A HN 0.000 nan 8.150 nan 0.000 0.486