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 3bjx_1_D DATA FIRST_RESID -13 DATA SEQUENCE HHHHSSGLVP RGSHXTNPAY FPQLSQLDVS GEXESTYEDI RLTLRVPWVA DATA SEQUENCE FGCRVLATFP GYLPLAWRRS AEALITRYAE QAADELRERS LLNIGPLPNL DATA SEQUENCE KERLYAAGFD DGEIEKVRRV LYAFNYGNPK YLLLITALSE SXQXRPVGGA DATA SEQUENCE EVSSELRASI PKGHPKGXDP LLPLVDATKA STEVQGLLKR VADLHYHHGP DATA SEQUENCE ASDFQALANW PKVLQIVTDE VLAPVARTEQ YDAKSRELVT RARELVRGLP DATA SEQUENCE GSAGVQRSEL XSXLTPNELA GLTGVLFXYQ RFIADITISI IHITECLDGA DATA SEQUENCE EAASKSPFPI 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 -13 H HA 0.000 nan 4.556 nan 0.000 0.296 -13 H C 0.000 175.152 175.328 -0.293 0.000 0.993 -13 H CA 0.000 55.958 56.048 -0.150 0.000 1.023 -13 H CB 0.000 29.689 29.762 -0.122 0.000 1.292 -12 H N 0.339 119.368 119.070 -0.069 0.000 2.729 -12 H HA 0.100 4.656 4.556 0.000 0.000 0.263 -12 H C 0.104 175.164 175.328 -0.447 0.000 0.961 -12 H CA 0.420 56.378 56.048 -0.150 0.000 1.217 -12 H CB 1.195 30.919 29.762 -0.063 0.000 1.447 -12 H HN 0.440 nan 8.280 nan 0.000 0.496 -11 H N 0.653 119.484 119.070 -0.399 0.000 2.519 -11 H HA 0.163 4.719 4.556 0.000 0.000 0.316 -11 H C -0.331 174.640 175.328 -0.594 0.000 1.065 -11 H CA -0.152 55.595 56.048 -0.502 0.000 1.264 -11 H CB 0.565 29.854 29.762 -0.789 0.000 1.413 -11 H HN 0.327 nan 8.280 nan 0.000 0.465 -10 H N 1.474 120.523 119.070 -0.035 0.000 2.351 -10 H HA 0.147 4.704 4.556 0.000 0.000 0.232 -10 H C 0.294 175.607 175.328 -0.026 0.000 1.452 -10 H CA -0.281 55.748 56.048 -0.032 0.000 1.236 -10 H CB 0.477 30.216 29.762 -0.038 0.000 1.579 -10 H HN 0.416 nan 8.280 nan 0.000 0.535 -9 S N 1.513 117.238 115.700 0.043 0.000 2.558 -9 S HA -0.002 4.468 4.470 0.000 0.000 0.291 -9 S C 0.742 175.363 174.600 0.034 0.000 1.306 -9 S CA -0.192 58.029 58.200 0.034 0.000 1.056 -9 S CB 0.330 63.549 63.200 0.032 0.000 0.836 -9 S HN 0.738 nan 8.310 nan 0.000 0.504 -8 S N 2.762 118.476 115.700 0.024 0.000 2.617 -8 S HA 0.314 4.784 4.470 0.000 0.000 0.259 -8 S C 1.388 175.992 174.600 0.007 0.000 1.301 -8 S CA -0.276 57.932 58.200 0.014 0.000 0.984 -8 S CB 0.499 63.705 63.200 0.009 0.000 0.954 -8 S HN 0.816 nan 8.310 nan 0.000 0.572 -7 G N -0.698 108.103 108.800 0.002 0.000 2.848 -7 G HA2 0.121 4.081 3.960 0.000 0.000 0.208 -7 G HA3 0.121 4.081 3.960 0.000 0.000 0.208 -7 G C 0.763 175.663 174.900 -0.000 0.000 1.152 -7 G CA -0.189 44.910 45.100 -0.001 0.000 0.789 -7 G HN 0.505 nan 8.290 nan 0.000 0.531 -6 L N -0.076 121.149 121.223 0.002 0.000 2.465 -6 L HA 0.268 4.608 4.340 0.000 0.000 0.224 -6 L C 0.827 177.698 176.870 0.003 0.000 1.145 -6 L CA 0.536 55.377 54.840 0.002 0.000 0.834 -6 L CB -0.071 41.990 42.059 0.003 0.000 0.944 -6 L HN 0.053 nan 8.230 nan 0.000 0.451 -5 V N -1.247 118.669 119.914 0.003 0.000 3.049 -5 V HA 0.466 4.586 4.120 0.000 0.000 0.309 -5 V C -2.273 173.821 176.094 0.000 0.000 1.148 -5 V CA -1.730 60.572 62.300 0.003 0.000 0.990 -5 V CB 2.545 34.373 31.823 0.009 0.000 1.039 -5 V HN -0.076 nan 8.190 nan 0.000 0.430 -4 P HA 0.273 nan 4.420 nan 0.000 0.269 -4 P C 0.541 177.836 177.300 -0.009 0.000 1.209 -4 P CA -0.063 63.032 63.100 -0.009 0.000 0.776 -4 P CB 0.526 32.219 31.700 -0.012 0.000 0.876 -3 R N 2.592 123.082 120.500 -0.017 0.000 2.196 -3 R HA -0.188 4.152 4.340 0.000 0.000 0.234 -3 R C 1.653 177.958 176.300 0.009 0.000 1.113 -3 R CA 2.370 58.456 56.100 -0.023 0.000 0.899 -3 R CB -1.287 28.979 30.300 -0.056 0.000 0.863 -3 R HN 0.689 nan 8.270 nan 0.000 0.430 -2 G N -0.804 107.982 108.800 -0.022 0.000 3.332 -2 G HA2 0.014 3.974 3.960 0.000 0.000 0.242 -2 G HA3 0.014 3.974 3.960 0.000 0.000 0.242 -2 G C 0.765 175.520 174.900 -0.242 0.000 1.276 -2 G CA 0.013 45.049 45.100 -0.107 0.000 0.988 -2 G HN 0.315 nan 8.290 nan 0.000 0.517 -1 S N 0.543 116.184 115.700 -0.099 0.000 2.399 -1 S HA -0.070 4.401 4.470 0.000 0.000 0.231 -1 S C 1.588 176.113 174.600 -0.126 0.000 1.022 -1 S CA 0.260 58.409 58.200 -0.085 0.000 0.983 -1 S CB -0.275 62.915 63.200 -0.017 0.000 0.803 -1 S HN 0.823 nan 8.310 nan 0.000 0.480 3 N N 3.928 122.665 118.700 0.061 0.000 2.405 3 N HA 0.276 5.016 4.740 0.000 0.000 0.260 3 N C -1.345 174.247 175.510 0.137 0.000 1.152 3 N CA -1.807 51.301 53.050 0.098 0.000 0.948 3 N CB 1.722 40.281 38.487 0.121 0.000 1.111 3 N HN 0.167 nan 8.380 nan 0.000 0.485 4 P HA -0.036 nan 4.420 nan 0.000 0.226 4 P C 0.425 177.803 177.300 0.130 0.000 1.153 4 P CA 0.637 63.805 63.100 0.112 0.000 0.777 4 P CB 0.326 32.073 31.700 0.078 0.000 0.794 5 A N -1.795 121.103 122.820 0.130 0.000 2.195 5 A HA 0.051 4.372 4.320 0.000 0.000 0.210 5 A C 0.675 178.360 177.584 0.170 0.000 1.165 5 A CA -0.133 51.975 52.037 0.118 0.000 0.806 5 A CB -0.765 18.286 19.000 0.085 0.000 0.847 5 A HN 0.174 nan 8.150 nan 0.000 0.482 6 Y N -0.695 119.666 120.300 0.102 0.000 2.323 6 Y HA 0.544 5.095 4.550 0.000 0.000 0.331 6 Y C -1.009 175.031 175.900 0.234 0.000 1.092 6 Y CA -1.742 56.437 58.100 0.130 0.000 1.150 6 Y CB 0.566 39.081 38.460 0.092 0.000 1.200 6 Y HN 0.127 nan 8.280 nan 0.000 0.472 7 F N 8.319 127.777 119.950 -0.820 0.000 2.540 7 F HA 0.610 5.137 4.527 -0.000 0.000 0.317 7 F C -2.498 172.804 175.800 -0.830 0.000 1.104 7 F CA -3.041 54.657 58.000 -0.505 0.000 0.913 7 F CB 1.737 40.800 39.000 0.105 0.000 1.170 7 F HN 0.394 nan 8.300 nan 0.000 0.450 8 P HA 0.055 nan 4.420 nan 0.000 0.262 8 P C -1.688 175.565 177.300 -0.078 0.000 1.199 8 P CA 0.430 63.260 63.100 -0.450 0.000 0.763 8 P CB 0.462 31.909 31.700 -0.422 0.000 0.790 9 Q N 1.992 121.882 119.800 0.151 0.000 2.687 9 Q HA 0.566 4.907 4.340 0.000 0.000 0.295 9 Q C -1.943 174.195 176.000 0.229 0.000 0.920 9 Q CA -1.232 54.723 55.803 0.254 0.000 0.766 9 Q CB 0.858 29.846 28.738 0.418 0.000 1.467 9 Q HN 0.125 nan 8.270 nan 0.000 0.415 10 L N 2.573 123.911 121.223 0.191 0.000 2.276 10 L HA 0.449 4.790 4.340 0.000 0.000 0.286 10 L C -0.426 176.555 176.870 0.186 0.000 1.024 10 L CA 0.044 54.936 54.840 0.087 0.000 0.826 10 L CB 1.392 43.459 42.059 0.013 0.000 1.211 10 L HN 0.850 nan 8.230 nan 0.000 0.422 11 S N 3.312 119.075 115.700 0.106 0.000 2.593 11 S HA 0.190 4.660 4.470 0.000 0.000 0.269 11 S C 0.819 175.538 174.600 0.199 0.000 1.334 11 S CA -0.342 57.955 58.200 0.162 0.000 1.015 11 S CB 0.650 63.907 63.200 0.094 0.000 0.912 11 S HN 0.705 nan 8.310 nan 0.000 0.541 12 Q N -0.147 119.810 119.800 0.261 0.000 2.226 12 Q HA -0.082 4.258 4.340 0.000 0.000 0.204 12 Q C 1.734 177.803 176.000 0.116 0.000 0.975 12 Q CA 0.986 56.963 55.803 0.290 0.000 0.866 12 Q CB -0.428 28.452 28.738 0.237 0.000 0.915 12 Q HN 0.741 nan 8.270 nan 0.000 0.440 13 L N 0.565 121.826 121.223 0.063 0.000 2.209 13 L HA -0.032 4.308 4.340 0.000 0.000 0.207 13 L C 1.123 177.984 176.870 -0.016 0.000 1.094 13 L CA 1.664 56.515 54.840 0.018 0.000 0.790 13 L CB 0.100 42.166 42.059 0.011 0.000 0.932 13 L HN -0.047 nan 8.230 nan 0.000 0.447 14 D N -0.942 119.431 120.400 -0.045 0.000 2.333 14 D HA 0.061 4.702 4.640 0.000 0.000 0.208 14 D C 0.623 176.870 176.300 -0.089 0.000 0.984 14 D CA 0.226 54.189 54.000 -0.061 0.000 0.873 14 D CB 0.208 40.927 40.800 -0.136 0.000 0.935 14 D HN 0.102 nan 8.370 nan 0.000 0.521 15 V N 1.029 120.844 119.914 -0.166 0.000 2.655 15 V HA 0.280 4.400 4.120 0.000 0.000 0.300 15 V C 0.273 176.267 176.094 -0.167 0.000 1.044 15 V CA 0.308 62.442 62.300 -0.277 0.000 1.095 15 V CB 0.997 32.431 31.823 -0.648 0.000 0.952 15 V HN 0.297 nan 8.190 nan 0.000 0.485 16 S N 4.031 119.654 115.700 -0.129 0.000 2.656 16 S HA 0.910 5.380 4.470 0.000 0.000 0.273 16 S C 0.014 174.579 174.600 -0.058 0.000 1.168 16 S CA 0.038 58.196 58.200 -0.069 0.000 0.817 16 S CB 1.335 64.523 63.200 -0.019 0.000 1.146 16 S HN 2.288 nan 8.310 nan 0.000 0.475 17 G N 0.984 109.765 108.800 -0.032 0.000 2.569 17 G HA2 -0.202 3.758 3.960 0.000 0.000 0.259 17 G HA3 -0.202 3.758 3.960 0.000 0.000 0.259 17 G C -0.016 174.872 174.900 -0.019 0.000 1.263 17 G CA 0.297 45.388 45.100 -0.017 0.000 0.928 17 G HN 1.193 nan 8.290 nan 0.000 0.572 21 S N -0.121 115.579 115.700 -0.001 0.000 2.414 21 S HA -0.051 4.419 4.470 0.000 0.000 0.227 21 S C 1.845 176.485 174.600 0.066 0.000 1.022 21 S CA 1.393 59.615 58.200 0.038 0.000 0.958 21 S CB -0.227 62.997 63.200 0.039 0.000 0.797 21 S HN 0.192 nan 8.310 nan 0.000 0.493 22 T N 1.734 116.333 114.554 0.075 0.000 2.607 22 T HA -0.113 4.237 4.350 0.000 0.000 0.267 22 T C 1.449 176.148 174.700 -0.003 0.000 1.049 22 T CA 1.851 63.996 62.100 0.075 0.000 1.162 22 T CB -0.675 68.265 68.868 0.119 0.000 0.863 22 T HN 0.388 nan 8.240 nan 0.000 0.424 23 Y N 1.469 121.676 120.300 -0.156 0.000 2.069 23 Y HA -0.186 4.364 4.550 0.000 0.000 0.278 23 Y C 2.673 178.479 175.900 -0.156 0.000 1.175 23 Y CA 1.428 59.428 58.100 -0.168 0.000 1.134 23 Y CB -1.031 37.378 38.460 -0.085 0.000 0.965 23 Y HN 0.269 nan 8.280 nan 0.000 0.498 24 E N 0.247 120.502 120.200 0.091 0.000 2.058 24 E HA -0.219 4.132 4.350 0.000 0.000 0.194 24 E C 1.886 178.483 176.600 -0.004 0.000 0.997 24 E CA 1.710 58.138 56.400 0.046 0.000 0.801 24 E CB -0.431 29.304 29.700 0.059 0.000 0.746 24 E HN 0.378 nan 8.360 nan 0.000 0.450 25 D N -0.543 119.857 120.400 0.000 0.000 2.149 25 D HA -0.127 4.513 4.640 0.000 0.000 0.198 25 D C 1.868 178.132 176.300 -0.060 0.000 0.990 25 D CA 1.236 55.270 54.000 0.056 0.000 0.839 25 D CB -0.132 40.806 40.800 0.231 0.000 0.948 25 D HN 0.330 nan 8.370 nan 0.000 0.460 26 I N -0.128 120.162 120.570 -0.466 0.000 2.226 26 I HA -0.219 3.951 4.170 0.000 0.000 0.245 26 I C 2.514 178.382 176.117 -0.415 0.000 1.100 26 I CA 0.905 61.684 61.300 -0.868 0.000 1.374 26 I CB -0.149 37.228 38.000 -1.038 0.000 1.057 26 I HN 0.002 nan 8.210 nan 0.000 0.413 27 R N 0.364 120.720 120.500 -0.240 0.000 2.073 27 R HA -0.073 4.267 4.340 0.000 0.000 0.229 27 R C 2.319 178.531 176.300 -0.147 0.000 1.120 27 R CA 1.119 57.156 56.100 -0.106 0.000 0.967 27 R CB -0.277 30.055 30.300 0.052 0.000 0.862 27 R HN 0.333 nan 8.270 nan 0.000 0.436 28 L N -0.196 120.933 121.223 -0.156 0.000 2.027 28 L HA -0.136 4.205 4.340 0.000 0.000 0.206 28 L C 2.331 179.101 176.870 -0.167 0.000 1.074 28 L CA 1.360 56.054 54.840 -0.244 0.000 0.745 28 L CB -0.488 41.509 42.059 -0.102 0.000 0.898 28 L HN 0.198 nan 8.230 nan 0.000 0.433 29 T N 0.091 114.630 114.554 -0.026 0.000 2.737 29 T HA -0.101 4.249 4.350 0.000 0.000 0.265 29 T C 1.846 176.557 174.700 0.018 0.000 1.038 29 T CA 1.106 63.248 62.100 0.070 0.000 1.144 29 T CB -0.148 68.921 68.868 0.335 0.000 0.866 29 T HN 0.181 nan 8.240 nan 0.000 0.434 30 L N 0.248 121.440 121.223 -0.051 0.000 2.478 30 L HA 0.203 4.543 4.340 0.000 0.000 0.223 30 L C 0.471 177.320 176.870 -0.035 0.000 1.140 30 L CA 0.306 55.076 54.840 -0.118 0.000 0.842 30 L CB -0.343 41.502 42.059 -0.357 0.000 0.953 30 L HN 0.292 nan 8.230 nan 0.000 0.452 31 R N -0.291 120.152 120.500 -0.094 0.000 3.261 31 R HA -0.107 4.233 4.340 0.000 0.000 0.257 31 R C -0.742 175.606 176.300 0.081 0.000 1.014 31 R CA 0.477 56.516 56.100 -0.102 0.000 0.681 31 R CB -2.449 27.824 30.300 -0.046 0.000 1.155 31 R HN 0.280 nan 8.270 nan 0.000 0.424 32 V N -3.232 116.729 119.914 0.078 0.000 2.735 32 V HA 0.659 4.779 4.120 0.000 0.000 0.310 32 V C -2.126 174.067 176.094 0.166 0.000 1.061 32 V CA -2.096 60.250 62.300 0.077 0.000 0.913 32 V CB 2.355 33.980 31.823 -0.330 0.000 1.005 32 V HN -0.037 nan 8.190 nan 0.000 0.428 33 P HA 0.232 nan 4.420 nan 0.000 0.256 33 P C -0.570 176.881 177.300 0.252 0.000 1.384 33 P CA 0.458 63.605 63.100 0.077 0.000 0.879 33 P CB -0.500 31.187 31.700 -0.022 0.000 1.403 34 W N -1.750 119.513 121.300 -0.063 0.000 3.296 34 W HA 0.521 5.181 4.660 0.000 0.000 0.314 34 W C -1.960 174.559 176.519 0.001 0.000 1.238 34 W CA -1.317 56.004 57.345 -0.039 0.000 1.193 34 W CB 0.622 30.052 29.460 -0.049 0.000 1.383 34 W HN -0.441 nan 8.180 nan 0.000 0.545 35 V N 4.429 124.219 119.914 -0.207 0.000 2.470 35 V HA 0.448 4.569 4.120 0.000 0.000 0.276 35 V C 1.091 176.895 176.094 -0.483 0.000 1.040 35 V CA 0.045 62.064 62.300 -0.469 0.000 1.008 35 V CB 0.094 31.489 31.823 -0.713 0.000 0.990 35 V HN 0.835 nan 8.190 nan 0.000 0.477 36 A N 4.874 127.074 122.820 -1.033 0.000 2.561 36 A HA 0.093 4.413 4.320 0.000 0.000 0.234 36 A C 0.929 178.356 177.584 -0.261 0.000 1.055 36 A CA -0.024 51.525 52.037 -0.813 0.000 0.756 36 A CB -0.248 17.790 19.000 -1.604 0.000 0.986 36 A HN 0.848 nan 8.150 nan 0.000 0.505 37 F N 2.685 122.555 119.950 -0.133 0.000 2.154 37 F HA -0.099 4.428 4.527 0.000 0.000 0.301 37 F C 1.998 177.564 175.800 -0.390 0.000 1.087 37 F CA 2.025 59.951 58.000 -0.123 0.000 1.274 37 F CB -0.936 38.068 39.000 0.007 0.000 1.009 37 F HN 0.538 nan 8.300 nan 0.000 0.485 38 G N -0.601 107.702 108.800 -0.827 0.000 2.422 38 G HA2 -0.276 3.684 3.960 0.000 0.000 0.218 38 G HA3 -0.276 3.684 3.960 0.000 0.000 0.218 38 G C 1.815 176.264 174.900 -0.753 0.000 1.146 38 G CA 1.106 45.275 45.100 -1.551 0.000 0.769 38 G HN 0.509 nan 8.290 nan 0.000 0.547 39 C N 0.197 119.211 119.300 -0.477 0.000 2.435 39 C HA 0.090 4.550 4.460 0.000 0.000 0.279 39 C C 2.944 177.841 174.990 -0.154 0.000 1.321 39 C CA 0.448 59.298 59.018 -0.280 0.000 1.752 39 C CB -0.717 26.812 27.740 -0.352 0.000 1.959 39 C HN 0.457 nan 8.230 nan 0.000 0.500 40 R N 0.425 120.844 120.500 -0.135 0.000 2.115 40 R HA -0.064 4.276 4.340 0.000 0.000 0.230 40 R C 1.994 178.373 176.300 0.132 0.000 1.111 40 R CA 1.166 57.318 56.100 0.085 0.000 0.976 40 R CB -0.439 29.972 30.300 0.184 0.000 0.870 40 R HN 0.431 nan 8.270 nan 0.000 0.445 41 V N 1.625 121.554 119.914 0.026 0.000 2.358 41 V HA -0.186 3.934 4.120 0.000 0.000 0.246 41 V C 2.298 178.526 176.094 0.223 0.000 1.047 41 V CA 1.496 63.856 62.300 0.100 0.000 1.035 41 V CB -0.459 31.399 31.823 0.058 0.000 0.658 41 V HN 0.242 nan 8.190 nan 0.000 0.452 42 L N 0.550 121.880 121.223 0.178 0.000 2.191 42 L HA -0.127 4.213 4.340 0.000 0.000 0.212 42 L C 2.586 179.707 176.870 0.418 0.000 1.103 42 L CA 1.276 56.329 54.840 0.355 0.000 0.769 42 L CB -0.723 41.472 42.059 0.228 0.000 0.908 42 L HN 0.364 nan 8.230 nan 0.000 0.438 43 A N -0.137 122.849 122.820 0.276 0.000 2.172 43 A HA -0.146 4.174 4.320 0.000 0.000 0.216 43 A C 2.311 180.009 177.584 0.192 0.000 1.154 43 A CA 1.730 53.918 52.037 0.253 0.000 0.701 43 A CB -0.728 18.446 19.000 0.290 0.000 0.789 43 A HN 0.524 nan 8.150 nan 0.000 0.465 44 T N -3.747 110.901 114.554 0.157 0.000 3.067 44 T HA 0.211 4.561 4.350 0.000 0.000 0.257 44 T C 0.245 174.890 174.700 -0.091 0.000 1.105 44 T CA -0.116 61.983 62.100 -0.002 0.000 1.104 44 T CB -0.483 68.310 68.868 -0.125 0.000 0.925 44 T HN 0.166 nan 8.240 nan 0.000 0.498 45 F N 4.240 124.242 119.950 0.087 0.000 2.413 45 F HA 0.368 4.895 4.527 -0.000 0.000 0.359 45 F C -1.990 173.882 175.800 0.119 0.000 1.122 45 F CA -2.836 55.212 58.000 0.079 0.000 1.160 45 F CB 0.433 39.459 39.000 0.043 0.000 1.146 45 F HN -0.033 nan 8.300 nan 0.000 0.514 46 P HA 0.026 nan 4.420 nan 0.000 0.262 46 P C 0.874 178.290 177.300 0.194 0.000 1.182 46 P CA 0.901 64.100 63.100 0.166 0.000 0.761 46 P CB 0.825 32.592 31.700 0.110 0.000 0.795 47 G N 2.780 111.677 108.800 0.162 0.000 2.302 47 G HA2 -0.413 3.547 3.960 0.000 0.000 0.263 47 G HA3 -0.413 3.547 3.960 0.000 0.000 0.263 47 G C 0.782 175.778 174.900 0.160 0.000 0.995 47 G CA 0.605 45.788 45.100 0.138 0.000 0.622 47 G HN 0.547 nan 8.290 nan 0.000 0.538 48 Y N 0.800 121.166 120.300 0.111 0.000 2.092 48 Y HA 0.188 4.739 4.550 0.001 0.000 0.282 48 Y C 2.688 178.645 175.900 0.096 0.000 1.126 48 Y CA 2.346 60.500 58.100 0.090 0.000 1.111 48 Y CB -0.684 37.823 38.460 0.078 0.000 0.987 48 Y HN 0.301 nan 8.280 nan 0.000 0.489 49 L N 0.959 122.176 121.223 -0.011 0.000 1.990 49 L HA -0.136 4.204 4.340 0.000 0.000 0.213 49 L C -0.850 176.003 176.870 -0.029 0.000 1.072 49 L CA 2.283 57.076 54.840 -0.079 0.000 0.755 49 L CB -1.814 40.326 42.059 0.135 0.000 0.889 49 L HN 0.154 nan 8.230 nan 0.000 0.432 50 P HA -0.192 nan 4.420 nan 0.000 0.213 50 P C 1.909 179.238 177.300 0.049 0.000 1.170 50 P CA 1.304 64.463 63.100 0.097 0.000 0.898 50 P CB -0.182 31.566 31.700 0.080 0.000 0.787 51 L N 0.029 121.235 121.223 -0.029 0.000 1.978 51 L HA -0.252 4.088 4.340 0.000 0.000 0.218 51 L C 2.273 179.059 176.870 -0.141 0.000 1.075 51 L CA 2.543 57.339 54.840 -0.075 0.000 0.767 51 L CB -1.709 40.309 42.059 -0.068 0.000 0.890 51 L HN -0.070 nan 8.230 nan 0.000 0.434 52 A N -0.820 121.817 122.820 -0.305 0.000 1.892 52 A HA -0.322 3.998 4.320 0.000 0.000 0.218 52 A C 2.309 179.832 177.584 -0.102 0.000 1.188 52 A CA 2.159 53.997 52.037 -0.331 0.000 0.631 52 A CB -1.624 16.924 19.000 -0.753 0.000 0.822 52 A HN 0.838 nan 8.150 nan 0.000 0.447 53 W N 0.577 121.763 121.300 -0.190 0.000 2.333 53 W HA -0.204 4.456 4.660 0.000 0.000 0.316 53 W C 2.344 178.812 176.519 -0.084 0.000 1.215 53 W CA 1.828 59.108 57.345 -0.108 0.000 1.278 53 W CB -0.315 29.104 29.460 -0.069 0.000 1.154 53 W HN 0.323 nan 8.180 nan 0.000 0.486 54 R N -0.189 120.166 120.500 -0.242 0.000 2.139 54 R HA -0.172 4.168 4.340 0.000 0.000 0.243 54 R C 2.167 178.274 176.300 -0.322 0.000 1.145 54 R CA 1.417 57.332 56.100 -0.308 0.000 0.976 54 R CB -0.312 29.913 30.300 -0.125 0.000 0.866 54 R HN 0.089 nan 8.270 nan 0.000 0.449 55 R N -0.581 119.771 120.500 -0.247 0.000 2.240 55 R HA 0.095 4.435 4.340 0.000 0.000 0.203 55 R C 1.512 177.671 176.300 -0.235 0.000 1.011 55 R CA 0.731 56.712 56.100 -0.199 0.000 1.007 55 R CB 0.311 30.533 30.300 -0.129 0.000 0.911 55 R HN 0.121 nan 8.270 nan 0.000 0.468 56 S N 0.157 115.657 115.700 -0.333 0.000 2.505 56 S HA 0.185 4.656 4.470 0.000 0.000 0.216 56 S C 1.812 176.108 174.600 -0.506 0.000 1.018 56 S CA 0.308 58.320 58.200 -0.314 0.000 0.911 56 S CB 0.729 63.832 63.200 -0.162 0.000 0.818 56 S HN 0.319 nan 8.310 nan 0.000 0.497 57 A N 2.407 124.676 122.820 -0.918 0.000 1.892 57 A HA -0.233 4.088 4.320 0.000 0.000 0.218 57 A C 1.984 179.289 177.584 -0.465 0.000 1.188 57 A CA 2.070 53.464 52.037 -1.071 0.000 0.631 57 A CB -0.679 17.564 19.000 -1.263 0.000 0.822 57 A HN 0.608 nan 8.150 nan 0.000 0.447 58 E N -0.160 119.836 120.200 -0.340 0.000 2.077 58 E HA -0.082 4.268 4.350 0.000 0.000 0.193 58 E C 2.039 178.549 176.600 -0.151 0.000 0.989 58 E CA 1.249 57.529 56.400 -0.199 0.000 0.800 58 E CB -0.354 29.247 29.700 -0.166 0.000 0.746 58 E HN 0.502 nan 8.360 nan 0.000 0.452 59 A N 0.787 123.510 122.820 -0.163 0.000 1.940 59 A HA -0.116 4.204 4.320 0.000 0.000 0.219 59 A C 2.094 179.633 177.584 -0.074 0.000 1.176 59 A CA 1.211 53.178 52.037 -0.118 0.000 0.631 59 A CB -0.482 18.444 19.000 -0.123 0.000 0.814 59 A HN 0.366 nan 8.150 nan 0.000 0.446 60 L N -0.515 120.650 121.223 -0.097 0.000 2.592 60 L HA 0.096 4.436 4.340 0.000 0.000 0.227 60 L C 1.340 178.200 176.870 -0.017 0.000 1.127 60 L CA 0.077 54.894 54.840 -0.039 0.000 0.884 60 L CB -0.033 42.016 42.059 -0.016 0.000 1.065 60 L HN 0.536 nan 8.230 nan 0.000 0.457 61 I N -3.796 116.753 120.570 -0.034 0.000 3.883 61 I HA 0.088 4.258 4.170 0.000 0.000 0.326 61 I C 1.283 177.402 176.117 0.003 0.000 1.283 61 I CA -0.178 61.117 61.300 -0.010 0.000 1.161 61 I CB -0.811 37.178 38.000 -0.018 0.000 1.012 61 I HN 0.012 nan 8.210 nan 0.000 0.421 62 T N -1.291 113.267 114.554 0.008 0.000 2.898 62 T HA 0.172 4.522 4.350 0.000 0.000 0.301 62 T C 1.132 175.869 174.700 0.062 0.000 1.049 62 T CA -0.376 61.744 62.100 0.032 0.000 1.095 62 T CB 1.465 70.356 68.868 0.037 0.000 0.976 62 T HN 0.314 nan 8.240 nan 0.000 0.539 63 R N 1.032 121.569 120.500 0.061 0.000 2.139 63 R HA -0.172 4.168 4.340 0.000 0.000 0.243 63 R C 1.956 178.299 176.300 0.072 0.000 1.145 63 R CA 1.798 57.931 56.100 0.056 0.000 0.976 63 R CB -1.365 28.961 30.300 0.043 0.000 0.866 63 R HN 0.883 nan 8.270 nan 0.000 0.449 64 Y N 0.059 120.350 120.300 -0.015 0.000 2.097 64 Y HA -0.258 4.292 4.550 0.000 0.000 0.282 64 Y C 2.146 178.033 175.900 -0.021 0.000 1.152 64 Y CA 2.243 60.333 58.100 -0.017 0.000 1.136 64 Y CB -0.577 37.871 38.460 -0.021 0.000 0.975 64 Y HN 0.210 nan 8.280 nan 0.000 0.498 65 A N -0.024 122.946 122.820 0.250 0.000 1.883 65 A HA -0.256 4.064 4.320 0.000 0.000 0.217 65 A C 2.057 179.639 177.584 -0.003 0.000 1.186 65 A CA 1.995 54.108 52.037 0.128 0.000 0.624 65 A CB -0.927 18.128 19.000 0.092 0.000 0.822 65 A HN 0.576 nan 8.150 nan 0.000 0.444 66 E N -0.507 119.693 120.200 -0.001 0.000 2.085 66 E HA -0.245 4.105 4.350 0.000 0.000 0.194 66 E C 2.160 178.731 176.600 -0.048 0.000 0.994 66 E CA 1.846 58.237 56.400 -0.015 0.000 0.801 66 E CB -0.271 29.448 29.700 0.031 0.000 0.743 66 E HN 0.621 nan 8.360 nan 0.000 0.453 67 Q N -0.393 119.360 119.800 -0.079 0.000 2.084 67 Q HA -0.074 4.267 4.340 0.000 0.000 0.202 67 Q C 1.987 177.884 176.000 -0.171 0.000 0.978 67 Q CA 1.996 57.723 55.803 -0.126 0.000 0.844 67 Q CB -0.494 28.138 28.738 -0.177 0.000 0.898 67 Q HN 0.365 nan 8.270 nan 0.000 0.426 68 A N 0.054 122.732 122.820 -0.236 0.000 1.902 68 A HA -0.121 4.199 4.320 0.000 0.000 0.217 68 A C 2.235 179.754 177.584 -0.109 0.000 1.181 68 A CA 1.821 53.734 52.037 -0.205 0.000 0.623 68 A CB -1.096 17.792 19.000 -0.187 0.000 0.818 68 A HN 0.481 nan 8.150 nan 0.000 0.443 69 A N -0.005 122.759 122.820 -0.094 0.000 1.930 69 A HA -0.153 4.167 4.320 0.000 0.000 0.217 69 A C 1.724 179.263 177.584 -0.076 0.000 1.175 69 A CA 1.784 53.767 52.037 -0.091 0.000 0.627 69 A CB -0.533 18.381 19.000 -0.143 0.000 0.815 69 A HN 0.464 nan 8.150 nan 0.000 0.443 70 D N -0.455 119.905 120.400 -0.068 0.000 2.144 70 D HA -0.151 4.489 4.640 0.000 0.000 0.199 70 D C 1.826 178.099 176.300 -0.045 0.000 0.984 70 D CA 1.362 55.336 54.000 -0.043 0.000 0.834 70 D CB -0.337 40.447 40.800 -0.027 0.000 0.955 70 D HN 0.721 nan 8.370 nan 0.000 0.465 71 E N 0.545 120.708 120.200 -0.061 0.000 2.023 71 E HA -0.154 4.196 4.350 0.000 0.000 0.196 71 E C 2.367 178.943 176.600 -0.041 0.000 1.003 71 E CA 0.642 57.009 56.400 -0.055 0.000 0.809 71 E CB -0.128 29.528 29.700 -0.072 0.000 0.755 71 E HN 0.174 nan 8.360 nan 0.000 0.449 72 L N 0.376 121.575 121.223 -0.041 0.000 2.021 72 L HA -0.268 4.072 4.340 0.000 0.000 0.215 72 L C 2.971 179.830 176.870 -0.019 0.000 1.074 72 L CA 1.680 56.504 54.840 -0.027 0.000 0.760 72 L CB -0.593 41.453 42.059 -0.020 0.000 0.889 72 L HN 0.205 nan 8.230 nan 0.000 0.433 73 R N 0.226 120.715 120.500 -0.020 0.000 2.080 73 R HA -0.242 4.099 4.340 0.000 0.000 0.236 73 R C 2.328 178.622 176.300 -0.011 0.000 1.137 73 R CA 2.081 58.176 56.100 -0.009 0.000 0.943 73 R CB -0.217 30.077 30.300 -0.010 0.000 0.846 73 R HN 0.392 nan 8.270 nan 0.000 0.431 74 E N 0.101 120.290 120.200 -0.018 0.000 2.150 74 E HA -0.205 4.145 4.350 0.000 0.000 0.193 74 E C 1.957 178.549 176.600 -0.014 0.000 0.985 74 E CA 0.971 57.360 56.400 -0.018 0.000 0.814 74 E CB 0.100 29.787 29.700 -0.022 0.000 0.752 74 E HN 0.292 nan 8.360 nan 0.000 0.466 75 R N -0.132 120.357 120.500 -0.018 0.000 2.189 75 R HA -0.005 4.335 4.340 0.000 0.000 0.223 75 R C 2.337 178.625 176.300 -0.020 0.000 1.092 75 R CA 1.089 57.178 56.100 -0.020 0.000 0.989 75 R CB 0.063 30.348 30.300 -0.025 0.000 0.876 75 R HN 0.044 nan 8.270 nan 0.000 0.457 76 S N 0.705 116.396 115.700 -0.015 0.000 2.447 76 S HA 0.014 4.484 4.470 0.000 0.000 0.233 76 S C 0.677 175.277 174.600 -0.001 0.000 1.006 76 S CA 0.367 58.557 58.200 -0.017 0.000 0.957 76 S CB -0.020 63.180 63.200 -0.001 0.000 0.773 76 S HN 0.186 nan 8.310 nan 0.000 0.507 77 L N 2.337 123.569 121.223 0.015 0.000 2.499 77 L HA 0.117 4.458 4.340 0.000 0.000 0.273 77 L C 0.104 176.994 176.870 0.033 0.000 1.195 77 L CA -0.120 54.745 54.840 0.042 0.000 0.882 77 L CB 0.172 42.252 42.059 0.034 0.000 1.133 77 L HN 0.172 nan 8.230 nan 0.000 0.483 78 L N 3.673 124.933 121.223 0.062 0.000 2.468 78 L HA 0.272 4.612 4.340 0.000 0.000 0.254 78 L C 0.638 177.540 176.870 0.053 0.000 1.171 78 L CA -0.229 54.632 54.840 0.034 0.000 0.809 78 L CB 0.400 42.461 42.059 0.002 0.000 1.155 78 L HN 0.600 nan 8.230 nan 0.000 0.473 79 N N 1.698 120.419 118.700 0.035 0.000 2.776 79 N HA 0.440 5.180 4.740 0.000 0.000 0.245 79 N C -1.124 174.409 175.510 0.039 0.000 1.121 79 N CA -0.119 52.953 53.050 0.037 0.000 0.852 79 N CB 0.668 39.168 38.487 0.022 0.000 1.142 79 N HN 0.418 nan 8.380 nan 0.000 0.514 80 I N -0.221 120.386 120.570 0.061 0.000 3.133 80 I HA 0.426 4.596 4.170 0.000 0.000 0.311 80 I C 1.626 177.775 176.117 0.055 0.000 1.072 80 I CA -0.975 60.360 61.300 0.059 0.000 1.015 80 I CB 1.449 39.498 38.000 0.083 0.000 1.233 80 I HN 0.206 nan 8.210 nan 0.000 0.473 81 G N 1.648 110.474 108.800 0.045 0.000 2.332 81 G HA2 0.110 4.070 3.960 0.000 0.000 0.311 81 G HA3 0.110 4.070 3.960 0.000 0.000 0.311 81 G C -2.308 172.615 174.900 0.038 0.000 1.392 81 G CA -0.287 44.834 45.100 0.035 0.000 1.110 81 G HN 0.437 nan 8.290 nan 0.000 0.594 82 P HA 0.226 nan 4.420 nan 0.000 0.269 82 P C -0.447 176.867 177.300 0.023 0.000 1.215 82 P CA 0.022 63.134 63.100 0.020 0.000 0.780 82 P CB 0.815 32.522 31.700 0.013 0.000 0.898 83 L N 3.395 124.623 121.223 0.008 0.000 2.334 83 L HA 0.403 4.743 4.340 0.000 0.000 0.275 83 L C -1.646 175.211 176.870 -0.023 0.000 1.036 83 L CA -2.212 52.621 54.840 -0.011 0.000 0.807 83 L CB 0.822 42.849 42.059 -0.054 0.000 1.231 83 L HN 0.302 nan 8.230 nan 0.000 0.438 84 P HA -0.010 nan 4.420 nan 0.000 0.265 84 P C -0.814 176.457 177.300 -0.048 0.000 1.193 84 P CA -0.235 62.847 63.100 -0.030 0.000 0.765 84 P CB 0.433 32.116 31.700 -0.029 0.000 0.823 85 N N 2.630 121.308 118.700 -0.038 0.000 2.415 85 N HA 0.007 4.747 4.740 0.000 0.000 0.250 85 N C 0.701 176.167 175.510 -0.074 0.000 1.127 85 N CA -0.157 52.863 53.050 -0.050 0.000 0.945 85 N CB 0.159 38.630 38.487 -0.027 0.000 1.196 85 N HN 0.300 nan 8.380 nan 0.000 0.499 86 L N 4.785 125.946 121.223 -0.103 0.000 2.341 86 L HA 0.140 4.480 4.340 0.000 0.000 0.214 86 L C 1.870 178.617 176.870 -0.204 0.000 1.115 86 L CA 1.275 56.037 54.840 -0.129 0.000 0.820 86 L CB -0.123 41.861 42.059 -0.125 0.000 0.944 86 L HN 0.423 nan 8.230 nan 0.000 0.452 87 K N -0.394 119.859 120.400 -0.244 0.000 1.969 87 K HA -0.168 4.152 4.320 0.000 0.000 0.216 87 K C 1.955 178.194 176.600 -0.602 0.000 1.048 87 K CA 1.648 57.667 56.287 -0.447 0.000 0.948 87 K CB -0.199 32.087 32.500 -0.356 0.000 0.726 87 K HN 0.190 nan 8.250 nan 0.000 0.442 88 E N 0.566 120.600 120.200 -0.277 0.000 2.160 88 E HA -0.213 4.137 4.350 0.000 0.000 0.195 88 E C 2.024 178.637 176.600 0.020 0.000 0.991 88 E CA 1.083 57.479 56.400 -0.007 0.000 0.810 88 E CB -0.042 29.712 29.700 0.089 0.000 0.742 88 E HN 0.117 nan 8.360 nan 0.000 0.466 89 R N 0.670 121.142 120.500 -0.046 0.000 2.075 89 R HA -0.018 4.322 4.340 0.000 0.000 0.232 89 R C 2.380 178.692 176.300 0.020 0.000 1.126 89 R CA 0.909 57.006 56.100 -0.006 0.000 0.963 89 R CB -0.532 29.752 30.300 -0.027 0.000 0.858 89 R HN 0.143 nan 8.270 nan 0.000 0.435 90 L N -0.482 120.704 121.223 -0.062 0.000 2.109 90 L HA -0.133 4.207 4.340 0.000 0.000 0.207 90 L C 1.937 178.945 176.870 0.229 0.000 1.086 90 L CA 0.812 55.666 54.840 0.023 0.000 0.760 90 L CB -0.569 41.361 42.059 -0.215 0.000 0.910 90 L HN 0.174 nan 8.230 nan 0.000 0.437 91 Y N 0.400 120.761 120.300 0.100 0.000 2.014 91 Y HA -0.359 4.192 4.550 0.000 0.000 0.272 91 Y C 2.710 178.649 175.900 0.065 0.000 1.164 91 Y CA 1.124 59.270 58.100 0.077 0.000 1.114 91 Y CB -1.366 37.113 38.460 0.033 0.000 0.961 91 Y HN 0.153 nan 8.280 nan 0.000 0.489 92 A N -0.162 122.799 122.820 0.234 0.000 2.024 92 A HA -0.104 4.217 4.320 0.000 0.000 0.220 92 A C 2.469 180.114 177.584 0.102 0.000 1.164 92 A CA 1.878 53.992 52.037 0.129 0.000 0.643 92 A CB -1.177 17.881 19.000 0.097 0.000 0.806 92 A HN 0.443 nan 8.150 nan 0.000 0.451 93 A N -1.785 121.127 122.820 0.153 0.000 1.969 93 A HA 0.332 4.653 4.320 0.000 0.000 0.218 93 A C 1.831 179.400 177.584 -0.026 0.000 1.169 93 A CA 1.809 53.931 52.037 0.142 0.000 0.635 93 A CB -0.650 18.559 19.000 0.349 0.000 0.810 93 A HN 1.859 nan 8.150 nan 0.000 0.445 94 G N -2.949 105.825 108.800 -0.043 0.000 2.161 94 G HA2 -0.019 3.941 3.960 0.000 0.000 0.140 94 G HA3 -0.019 3.941 3.960 0.000 0.000 0.140 94 G C -0.258 174.430 174.900 -0.353 0.000 1.040 94 G CA -0.370 44.600 45.100 -0.216 0.000 0.735 94 G HN 0.238 nan 8.290 nan 0.000 0.496 95 F N 2.011 121.997 119.950 0.060 0.000 2.443 95 F HA 0.570 5.098 4.527 0.000 0.000 0.335 95 F C 0.616 176.483 175.800 0.110 0.000 1.104 95 F CA -0.680 57.343 58.000 0.039 0.000 1.013 95 F CB 1.466 40.444 39.000 -0.037 0.000 1.136 95 F HN 0.209 nan 8.300 nan 0.000 0.470 96 D N -0.080 120.456 120.400 0.227 0.000 2.432 96 D HA 0.169 4.810 4.640 0.000 0.000 0.258 96 D C 0.281 176.688 176.300 0.178 0.000 1.146 96 D CA -0.522 53.588 54.000 0.184 0.000 1.015 96 D CB 0.587 41.438 40.800 0.084 0.000 1.107 96 D HN 0.334 nan 8.370 nan 0.000 0.529 97 D N -0.174 120.324 120.400 0.164 0.000 2.178 97 D HA -0.024 4.617 4.640 0.000 0.000 0.201 97 D C 2.144 178.457 176.300 0.022 0.000 0.980 97 D CA 1.591 55.654 54.000 0.106 0.000 0.842 97 D CB -0.533 40.327 40.800 0.101 0.000 0.948 97 D HN 0.657 nan 8.370 nan 0.000 0.472 98 G N 0.409 109.226 108.800 0.029 0.000 2.422 98 G HA2 -0.238 3.722 3.960 0.000 0.000 0.218 98 G HA3 -0.238 3.722 3.960 0.000 0.000 0.218 98 G C 1.514 176.402 174.900 -0.020 0.000 1.140 98 G CA 0.410 45.515 45.100 0.008 0.000 0.775 98 G HN 0.286 nan 8.290 nan 0.000 0.545 99 E N -0.262 119.931 120.200 -0.011 0.000 2.170 99 E HA 0.102 4.452 4.350 0.000 0.000 0.191 99 E C 2.388 178.808 176.600 -0.300 0.000 0.981 99 E CA 0.058 56.406 56.400 -0.086 0.000 0.830 99 E CB -0.000 29.758 29.700 0.097 0.000 0.775 99 E HN 0.439 nan 8.360 nan 0.000 0.470 100 I N 1.215 121.651 120.570 -0.223 0.000 2.493 100 I HA -0.202 3.968 4.170 0.000 0.000 0.254 100 I C 2.359 178.300 176.117 -0.294 0.000 1.160 100 I CA 0.777 61.889 61.300 -0.313 0.000 1.445 100 I CB 0.043 37.902 38.000 -0.234 0.000 1.086 100 I HN 0.039 nan 8.210 nan 0.000 0.433 101 E N 1.407 121.481 120.200 -0.209 0.000 2.106 101 E HA -0.182 4.168 4.350 0.000 0.000 0.192 101 E C 2.023 178.503 176.600 -0.201 0.000 0.984 101 E CA 1.314 57.601 56.400 -0.188 0.000 0.806 101 E CB 0.088 29.723 29.700 -0.109 0.000 0.750 101 E HN 0.153 nan 8.360 nan 0.000 0.458 102 K N -0.026 120.243 120.400 -0.217 0.000 2.103 102 K HA -0.010 4.310 4.320 0.000 0.000 0.204 102 K C 2.199 178.598 176.600 -0.334 0.000 1.052 102 K CA 0.996 57.178 56.287 -0.176 0.000 0.945 102 K CB -0.740 31.713 32.500 -0.078 0.000 0.722 102 K HN 0.115 nan 8.250 nan 0.000 0.443 103 V N 1.739 121.272 119.914 -0.635 0.000 2.261 103 V HA -0.244 3.876 4.120 0.000 0.000 0.246 103 V C 2.701 178.645 176.094 -0.249 0.000 1.047 103 V CA 2.021 64.000 62.300 -0.536 0.000 1.015 103 V CB -0.553 30.904 31.823 -0.611 0.000 0.642 103 V HN 0.336 nan 8.190 nan 0.000 0.446 104 R N 0.211 120.530 120.500 -0.302 0.000 2.112 104 R HA -0.244 4.096 4.340 0.000 0.000 0.242 104 R C 2.501 178.566 176.300 -0.391 0.000 1.137 104 R CA 2.184 58.047 56.100 -0.394 0.000 0.944 104 R CB -0.300 29.695 30.300 -0.508 0.000 0.857 104 R HN 0.425 nan 8.270 nan 0.000 0.435 105 R N -0.316 120.048 120.500 -0.228 0.000 2.096 105 R HA -0.094 4.246 4.340 0.000 0.000 0.235 105 R C 2.345 178.730 176.300 0.142 0.000 1.127 105 R CA 1.582 57.662 56.100 -0.032 0.000 0.968 105 R CB -0.292 30.024 30.300 0.027 0.000 0.861 105 R HN 0.130 nan 8.270 nan 0.000 0.440 106 V N 1.007 121.012 119.914 0.153 0.000 2.270 106 V HA -0.234 3.886 4.120 0.000 0.000 0.245 106 V C 2.170 178.481 176.094 0.362 0.000 1.043 106 V CA 1.470 63.937 62.300 0.280 0.000 1.014 106 V CB -0.429 31.597 31.823 0.339 0.000 0.645 106 V HN 0.185 nan 8.190 nan 0.000 0.447 107 L N -0.926 120.442 121.223 0.241 0.000 2.021 107 L HA -0.219 4.121 4.340 0.000 0.000 0.215 107 L C 2.383 179.509 176.870 0.427 0.000 1.074 107 L CA 2.134 57.138 54.840 0.274 0.000 0.760 107 L CB -1.338 40.834 42.059 0.188 0.000 0.889 107 L HN 0.335 nan 8.230 nan 0.000 0.433 108 Y N -0.719 119.678 120.300 0.161 0.000 2.242 108 Y HA -0.099 4.451 4.550 0.000 0.000 0.291 108 Y C 2.458 178.581 175.900 0.371 0.000 1.137 108 Y CA 0.573 58.777 58.100 0.174 0.000 1.181 108 Y CB -1.287 37.191 38.460 0.031 0.000 0.989 108 Y HN 0.179 nan 8.280 nan 0.000 0.527 109 A N -0.426 122.714 122.820 0.533 0.000 1.908 109 A HA -0.189 4.131 4.320 0.000 0.000 0.218 109 A C 2.068 179.844 177.584 0.320 0.000 1.181 109 A CA 1.648 53.936 52.037 0.418 0.000 0.627 109 A CB -1.226 17.843 19.000 0.115 0.000 0.818 109 A HN 0.346 nan 8.150 nan 0.000 0.445 110 F N 0.582 120.641 119.950 0.181 0.000 2.163 110 F HA -0.107 4.420 4.527 0.000 0.000 0.297 110 F C 2.304 178.248 175.800 0.241 0.000 1.094 110 F CA 1.389 59.400 58.000 0.018 0.000 1.290 110 F CB -0.443 38.408 39.000 -0.247 0.000 1.017 110 F HN 0.189 nan 8.300 nan 0.000 0.483 111 N N -0.371 118.557 118.700 0.381 0.000 2.094 111 N HA -0.280 4.460 4.740 0.000 0.000 0.191 111 N C 1.796 177.472 175.510 0.277 0.000 1.023 111 N CA 1.553 54.760 53.050 0.262 0.000 0.857 111 N CB -1.049 37.526 38.487 0.147 0.000 1.013 111 N HN 0.319 nan 8.380 nan 0.000 0.426 112 Y N 1.024 121.489 120.300 0.275 0.000 2.097 112 Y HA -0.122 4.429 4.550 0.000 0.000 0.282 112 Y C 2.366 178.414 175.900 0.247 0.000 1.152 112 Y CA 2.116 60.382 58.100 0.276 0.000 1.136 112 Y CB -0.714 38.007 38.460 0.435 0.000 0.975 112 Y HN 0.052 nan 8.280 nan 0.000 0.498 113 G N -0.797 108.195 108.800 0.321 0.000 2.539 113 G HA2 -0.161 3.799 3.960 0.000 0.000 0.215 113 G HA3 -0.161 3.799 3.960 0.000 0.000 0.215 113 G C 1.470 176.521 174.900 0.253 0.000 1.141 113 G CA 0.515 45.701 45.100 0.144 0.000 0.806 113 G HN 0.308 nan 8.290 nan 0.000 0.533 114 N N 1.513 120.506 118.700 0.487 0.000 2.036 114 N HA -0.094 4.646 4.740 0.000 0.000 0.195 114 N C -0.444 175.210 175.510 0.239 0.000 1.037 114 N CA 1.545 54.864 53.050 0.448 0.000 0.855 114 N CB -0.989 37.711 38.487 0.356 0.000 1.033 114 N HN 0.238 nan 8.380 nan 0.000 0.423 115 P HA -0.036 nan 4.420 nan 0.000 0.219 115 P C 1.073 178.359 177.300 -0.023 0.000 1.150 115 P CA 1.346 64.464 63.100 0.029 0.000 0.814 115 P CB 0.040 31.727 31.700 -0.022 0.000 0.787 116 K N -1.078 119.248 120.400 -0.123 0.000 2.057 116 K HA -0.160 4.160 4.320 0.000 0.000 0.207 116 K C 2.104 178.602 176.600 -0.170 0.000 1.049 116 K CA 1.473 57.633 56.287 -0.212 0.000 0.931 116 K CB -0.738 31.527 32.500 -0.392 0.000 0.714 116 K HN 0.169 nan 8.250 nan 0.000 0.440 117 Y N 0.922 121.200 120.300 -0.037 0.000 2.293 117 Y HA -0.133 4.418 4.550 0.000 0.000 0.291 117 Y C 2.104 178.026 175.900 0.036 0.000 1.137 117 Y CA 0.452 58.544 58.100 -0.014 0.000 1.202 117 Y CB -0.328 38.132 38.460 -0.000 0.000 0.990 117 Y HN -0.004 nan 8.280 nan 0.000 0.537 118 L N -0.359 120.983 121.223 0.198 0.000 2.046 118 L HA -0.195 4.145 4.340 0.000 0.000 0.208 118 L C 1.949 178.875 176.870 0.094 0.000 1.077 118 L CA 1.667 56.590 54.840 0.138 0.000 0.747 118 L CB -0.805 41.315 42.059 0.102 0.000 0.896 118 L HN 0.202 nan 8.230 nan 0.000 0.432 119 L N -1.684 119.578 121.223 0.065 0.000 2.005 119 L HA -0.191 4.150 4.340 0.000 0.000 0.207 119 L C 2.457 179.367 176.870 0.066 0.000 1.072 119 L CA 1.082 55.954 54.840 0.053 0.000 0.744 119 L CB -0.696 41.382 42.059 0.031 0.000 0.895 119 L HN 0.332 nan 8.230 nan 0.000 0.433 120 L N 0.072 121.339 121.223 0.074 0.000 1.978 120 L HA -0.289 4.051 4.340 0.000 0.000 0.218 120 L C 2.423 179.364 176.870 0.120 0.000 1.075 120 L CA 1.994 56.901 54.840 0.112 0.000 0.767 120 L CB -0.550 41.604 42.059 0.159 0.000 0.890 120 L HN 0.092 nan 8.230 nan 0.000 0.434 121 I N -0.482 120.167 120.570 0.132 0.000 2.208 121 I HA -0.270 3.900 4.170 0.000 0.000 0.245 121 I C 2.415 178.587 176.117 0.090 0.000 1.097 121 I CA 1.864 63.232 61.300 0.113 0.000 1.363 121 I CB -2.040 36.034 38.000 0.123 0.000 1.051 121 I HN 0.354 nan 8.210 nan 0.000 0.413 122 T N 1.298 115.898 114.554 0.077 0.000 2.777 122 T HA -0.086 4.265 4.350 0.000 0.000 0.266 122 T C 2.101 176.834 174.700 0.054 0.000 1.040 122 T CA 1.456 63.589 62.100 0.055 0.000 1.141 122 T CB -0.374 68.520 68.868 0.044 0.000 0.868 122 T HN 0.435 nan 8.240 nan 0.000 0.444 123 A N 1.661 124.515 122.820 0.056 0.000 1.883 123 A HA -0.046 4.274 4.320 0.000 0.000 0.217 123 A C 2.341 179.957 177.584 0.055 0.000 1.186 123 A CA 1.352 53.415 52.037 0.044 0.000 0.624 123 A CB -0.968 18.052 19.000 0.032 0.000 0.822 123 A HN 0.473 nan 8.150 nan 0.000 0.444 124 L N -0.827 120.444 121.223 0.080 0.000 2.046 124 L HA -0.160 4.181 4.340 0.000 0.000 0.208 124 L C 2.925 179.855 176.870 0.100 0.000 1.077 124 L CA 1.670 56.579 54.840 0.115 0.000 0.747 124 L CB -0.603 41.556 42.059 0.167 0.000 0.896 124 L HN 0.530 nan 8.230 nan 0.000 0.432 125 S N -0.662 115.086 115.700 0.079 0.000 2.371 125 S HA -0.144 4.326 4.470 0.000 0.000 0.224 125 S C 1.921 176.558 174.600 0.062 0.000 1.029 125 S CA 0.892 59.133 58.200 0.068 0.000 0.978 125 S CB -0.041 63.202 63.200 0.071 0.000 0.833 125 S HN 0.322 nan 8.310 nan 0.000 0.466 126 E N 1.849 122.082 120.200 0.054 0.000 2.077 126 E HA -0.048 4.302 4.350 0.000 0.000 0.193 126 E C 1.498 178.120 176.600 0.037 0.000 0.989 126 E CA 0.871 57.298 56.400 0.045 0.000 0.800 126 E CB -0.700 29.021 29.700 0.035 0.000 0.746 126 E HN 0.716 nan 8.360 nan 0.000 0.452 132 P HA 0.110 nan 4.420 nan 0.000 0.268 132 P C -0.891 176.405 177.300 -0.006 0.000 1.204 132 P CA -0.112 62.986 63.100 -0.004 0.000 0.768 132 P CB 0.860 32.556 31.700 -0.007 0.000 0.842 133 V N 3.139 123.044 119.914 -0.015 0.000 2.447 133 V HA 0.610 4.731 4.120 0.000 0.000 0.292 133 V C 0.734 176.800 176.094 -0.048 0.000 1.021 133 V CA 0.567 62.854 62.300 -0.023 0.000 0.850 133 V CB 0.687 32.502 31.823 -0.013 0.000 1.005 133 V HN 1.115 nan 8.190 nan 0.000 0.426 134 G N 3.936 112.695 108.800 -0.068 0.000 2.499 134 G HA2 0.320 4.280 3.960 0.000 0.000 0.232 134 G HA3 0.320 4.280 3.960 0.000 0.000 0.232 134 G C 0.850 175.693 174.900 -0.095 0.000 1.251 134 G CA 0.109 45.144 45.100 -0.109 0.000 0.917 134 G HN 2.231 nan 8.290 nan 0.000 0.580 135 G N -0.960 107.780 108.800 -0.099 0.000 2.168 135 G HA2 0.239 4.199 3.960 0.000 0.000 0.257 135 G HA3 0.239 4.199 3.960 0.000 0.000 0.257 135 G C 0.948 175.800 174.900 -0.080 0.000 0.997 135 G CA 1.375 46.428 45.100 -0.078 0.000 0.708 135 G HN 2.515 nan 8.290 nan 0.000 0.520 136 A N -0.393 122.360 122.820 -0.111 0.000 2.322 136 A HA 0.683 5.003 4.320 0.000 0.000 0.269 136 A C 0.447 177.981 177.584 -0.085 0.000 1.094 136 A CA 0.341 52.320 52.037 -0.098 0.000 0.807 136 A CB 0.543 19.466 19.000 -0.129 0.000 1.047 136 A HN 0.706 nan 8.150 nan 0.000 0.487 137 E N 0.744 120.913 120.200 -0.051 0.000 2.105 137 E HA 0.429 4.779 4.350 0.000 0.000 0.285 137 E C -0.555 176.032 176.600 -0.022 0.000 1.055 137 E CA -0.398 55.982 56.400 -0.034 0.000 0.843 137 E CB 0.467 30.156 29.700 -0.019 0.000 1.067 137 E HN 0.699 nan 8.360 nan 0.000 0.398 138 V N 1.595 121.495 119.914 -0.023 0.000 3.078 138 V HA 0.594 4.714 4.120 0.000 0.000 0.311 138 V C -0.090 176.012 176.094 0.013 0.000 1.138 138 V CA -0.642 61.663 62.300 0.007 0.000 1.007 138 V CB 1.532 33.362 31.823 0.013 0.000 1.045 138 V HN 0.715 nan 8.190 nan 0.000 0.432 139 S N 1.606 117.325 115.700 0.031 0.000 2.573 139 S HA 0.098 4.568 4.470 0.000 0.000 0.277 139 S C 1.434 176.045 174.600 0.019 0.000 1.346 139 S CA 0.650 58.864 58.200 0.023 0.000 1.034 139 S CB 0.975 64.193 63.200 0.029 0.000 0.879 139 S HN 1.665 nan 8.310 nan 0.000 0.528 140 S N 1.375 117.081 115.700 0.011 0.000 2.387 140 S HA -0.193 4.277 4.470 0.000 0.000 0.230 140 S C 1.590 176.198 174.600 0.014 0.000 1.035 140 S CA 1.913 60.118 58.200 0.007 0.000 1.014 140 S CB -0.767 62.434 63.200 0.003 0.000 0.836 140 S HN 0.828 nan 8.310 nan 0.000 0.466 141 E N 0.941 121.152 120.200 0.019 0.000 2.106 141 E HA 0.025 4.375 4.350 0.000 0.000 0.192 141 E C 1.940 178.561 176.600 0.035 0.000 0.984 141 E CA 0.909 57.322 56.400 0.022 0.000 0.806 141 E CB -0.238 29.473 29.700 0.018 0.000 0.750 141 E HN 0.494 nan 8.360 nan 0.000 0.458 142 L N -0.143 121.112 121.223 0.053 0.000 2.313 142 L HA 0.010 4.350 4.340 0.000 0.000 0.214 142 L C 2.199 179.122 176.870 0.089 0.000 1.119 142 L CA 0.612 55.510 54.840 0.096 0.000 0.809 142 L CB -0.083 42.074 42.059 0.163 0.000 0.933 142 L HN 0.025 nan 8.230 nan 0.000 0.449 143 R N 0.215 120.741 120.500 0.043 0.000 2.200 143 R HA 0.120 4.460 4.340 0.000 0.000 0.208 143 R C 1.029 177.335 176.300 0.009 0.000 1.033 143 R CA 0.268 56.376 56.100 0.013 0.000 1.000 143 R CB 0.043 30.338 30.300 -0.008 0.000 0.906 143 R HN 0.217 nan 8.270 nan 0.000 0.462 144 A N 0.784 123.613 122.820 0.016 0.000 2.483 144 A HA 0.143 4.463 4.320 0.000 0.000 0.238 144 A C -0.111 177.480 177.584 0.010 0.000 1.070 144 A CA 0.167 52.209 52.037 0.009 0.000 0.770 144 A CB 0.473 19.480 19.000 0.011 0.000 1.008 144 A HN 0.144 nan 8.150 nan 0.000 0.497 145 S N 0.860 116.561 115.700 0.002 0.000 2.475 145 S HA 0.438 4.908 4.470 0.000 0.000 0.281 145 S C 0.410 175.014 174.600 0.006 0.000 1.198 145 S CA -0.375 57.825 58.200 -0.000 0.000 1.063 145 S CB 0.356 63.549 63.200 -0.011 0.000 0.972 145 S HN 0.690 nan 8.310 nan 0.000 0.486 146 I N 1.877 122.454 120.570 0.013 0.000 2.779 146 I HA 0.420 4.590 4.170 0.000 0.000 0.285 146 I C -2.188 173.933 176.117 0.005 0.000 1.134 146 I CA -1.818 59.492 61.300 0.017 0.000 1.398 146 I CB -0.089 37.931 38.000 0.034 0.000 1.404 146 I HN 0.300 nan 8.210 nan 0.000 0.587 147 P HA 0.173 nan 4.420 nan 0.000 0.271 147 P C -1.069 176.215 177.300 -0.026 0.000 1.216 147 P CA -0.238 62.855 63.100 -0.011 0.000 0.776 147 P CB 0.681 32.375 31.700 -0.010 0.000 0.881 148 K N 0.935 121.314 120.400 -0.035 0.000 2.138 148 K HA 0.569 4.889 4.320 0.000 0.000 0.251 148 K C 0.703 177.241 176.600 -0.104 0.000 1.015 148 K CA 0.309 56.557 56.287 -0.065 0.000 0.917 148 K CB 0.226 32.699 32.500 -0.045 0.000 1.021 148 K HN 0.881 nan 8.250 nan 0.000 0.485 149 G N 0.520 109.198 108.800 -0.203 0.000 2.434 149 G HA2 -0.115 3.845 3.960 0.000 0.000 0.671 149 G HA3 -0.115 3.845 3.960 0.000 0.000 0.671 149 G C -1.684 172.977 174.900 -0.398 0.000 1.280 149 G CA -0.973 43.972 45.100 -0.258 0.000 0.975 149 G HN 0.681 nan 8.290 nan 0.000 0.510 150 H N 1.000 120.019 119.070 -0.084 0.000 2.472 150 H HA 0.647 5.203 4.556 0.000 0.000 0.338 150 H C -1.587 173.648 175.328 -0.155 0.000 1.133 150 H CA -0.861 55.096 56.048 -0.151 0.000 1.216 150 H CB 1.392 31.068 29.762 -0.143 0.000 1.497 150 H HN 0.614 nan 8.280 nan 0.000 0.500 151 P HA 0.021 nan 4.420 nan 0.000 0.272 151 P C 0.611 177.896 177.300 -0.024 0.000 1.240 151 P CA -0.597 62.451 63.100 -0.087 0.000 0.791 151 P CB 1.453 33.074 31.700 -0.131 0.000 0.978 152 K N 0.906 121.334 120.400 0.046 0.000 2.074 152 K HA -0.089 4.231 4.320 0.000 0.000 0.209 152 K C 1.156 177.810 176.600 0.090 0.000 1.048 152 K CA 1.659 57.983 56.287 0.061 0.000 0.926 152 K CB -0.889 31.649 32.500 0.063 0.000 0.713 152 K HN 0.593 nan 8.250 nan 0.000 0.444 156 P HA -0.018 nan 4.420 nan 0.000 0.221 156 P C 0.270 177.317 177.300 -0.422 0.000 1.145 156 P CA 0.579 63.302 63.100 -0.628 0.000 0.795 156 P CB 1.031 32.564 31.700 -0.278 0.000 0.775 157 L N -0.642 120.472 121.223 -0.181 0.000 2.555 157 L HA 0.374 4.714 4.340 0.000 0.000 0.264 157 L C -0.888 175.973 176.870 -0.015 0.000 0.972 157 L CA -0.761 54.041 54.840 -0.063 0.000 0.876 157 L CB 1.602 43.648 42.059 -0.021 0.000 1.216 157 L HN -0.242 nan 8.230 nan 0.000 0.415 158 L N 6.636 127.871 121.223 0.020 0.000 2.380 158 L HA 0.524 4.864 4.340 0.000 0.000 0.273 158 L C -1.896 175.004 176.870 0.051 0.000 1.138 158 L CA -1.393 53.469 54.840 0.037 0.000 0.832 158 L CB 1.143 43.218 42.059 0.026 0.000 1.124 158 L HN 0.505 nan 8.230 nan 0.000 0.454 159 P HA 0.285 nan 4.420 nan 0.000 0.287 159 P C -1.202 176.098 177.300 0.001 0.000 1.281 159 P CA -0.167 62.937 63.100 0.006 0.000 0.781 159 P CB 0.698 32.379 31.700 -0.032 0.000 0.903 160 L N 3.035 124.270 121.223 0.020 0.000 2.307 160 L HA 0.391 4.731 4.340 0.000 0.000 0.284 160 L C 0.197 177.062 176.870 -0.008 0.000 1.023 160 L CA -1.423 53.426 54.840 0.015 0.000 0.810 160 L CB 1.797 43.888 42.059 0.055 0.000 1.231 160 L HN 0.072 nan 8.230 nan 0.000 0.423 161 V N 2.069 121.964 119.914 -0.031 0.000 2.485 161 V HA -0.061 4.059 4.120 0.000 0.000 0.287 161 V C 0.315 176.416 176.094 0.011 0.000 1.022 161 V CA 0.108 62.393 62.300 -0.025 0.000 1.067 161 V CB 0.820 32.619 31.823 -0.041 0.000 0.967 161 V HN 0.658 nan 8.190 nan 0.000 0.479 162 D N 4.722 125.137 120.400 0.025 0.000 2.339 162 D HA 0.268 4.908 4.640 0.000 0.000 0.256 162 D C 0.873 177.212 176.300 0.065 0.000 1.214 162 D CA 0.303 54.339 54.000 0.060 0.000 0.877 162 D CB 1.767 42.597 40.800 0.051 0.000 1.111 162 D HN 0.570 nan 8.370 nan 0.000 0.478 163 A N 3.032 125.914 122.820 0.105 0.000 2.015 163 A HA -0.127 4.193 4.320 0.000 0.000 0.219 163 A C 1.954 179.592 177.584 0.090 0.000 1.163 163 A CA 1.680 53.779 52.037 0.102 0.000 0.646 163 A CB -0.638 18.445 19.000 0.139 0.000 0.806 163 A HN 0.668 nan 8.150 nan 0.000 0.448 164 T N -3.082 111.515 114.554 0.072 0.000 3.163 164 T HA 0.068 4.418 4.350 0.000 0.000 0.260 164 T C 1.220 175.930 174.700 0.017 0.000 1.156 164 T CA 1.395 63.496 62.100 0.002 0.000 1.072 164 T CB -0.152 68.641 68.868 -0.125 0.000 0.937 164 T HN 0.507 nan 8.240 nan 0.000 0.528 165 K N 0.169 120.586 120.400 0.028 0.000 2.438 165 K HA 0.532 4.852 4.320 0.000 0.000 0.206 165 K C 0.544 177.153 176.600 0.016 0.000 1.081 165 K CA -0.195 56.103 56.287 0.018 0.000 1.053 165 K CB 1.022 33.531 32.500 0.014 0.000 0.908 165 K HN 0.375 nan 8.250 nan 0.000 0.556 166 A N 1.660 124.494 122.820 0.022 0.000 2.302 166 A HA 0.392 4.712 4.320 0.000 0.000 0.285 166 A C 0.439 178.033 177.584 0.016 0.000 1.105 166 A CA -0.475 51.571 52.037 0.016 0.000 0.816 166 A CB 0.497 19.509 19.000 0.019 0.000 1.067 166 A HN 0.247 nan 8.150 nan 0.000 0.489 167 S N 1.105 116.812 115.700 0.011 0.000 2.563 167 S HA 0.024 4.494 4.470 0.000 0.000 0.269 167 S C 1.069 175.677 174.600 0.014 0.000 1.364 167 S CA 0.603 58.810 58.200 0.011 0.000 1.010 167 S CB 0.078 63.283 63.200 0.009 0.000 0.877 167 S HN 0.687 nan 8.310 nan 0.000 0.549 168 T N 1.503 116.065 114.554 0.013 0.000 2.788 168 T HA -0.091 4.259 4.350 0.000 0.000 0.268 168 T C 1.639 176.346 174.700 0.012 0.000 1.044 168 T CA 1.907 64.015 62.100 0.014 0.000 1.139 168 T CB -0.550 68.325 68.868 0.011 0.000 0.867 168 T HN 0.753 nan 8.240 nan 0.000 0.454 169 E N 0.446 120.652 120.200 0.010 0.000 2.049 169 E HA -0.111 4.239 4.350 0.000 0.000 0.198 169 E C 2.284 178.889 176.600 0.009 0.000 1.007 169 E CA 1.146 57.551 56.400 0.009 0.000 0.809 169 E CB -0.436 29.271 29.700 0.012 0.000 0.749 169 E HN 0.245 nan 8.360 nan 0.000 0.450 170 V N 0.756 120.677 119.914 0.011 0.000 2.453 170 V HA -0.256 3.864 4.120 0.000 0.000 0.247 170 V C 2.093 178.194 176.094 0.013 0.000 1.048 170 V CA 1.893 64.200 62.300 0.011 0.000 1.049 170 V CB -0.568 31.261 31.823 0.009 0.000 0.672 170 V HN 0.283 nan 8.190 nan 0.000 0.457 171 Q N 0.501 120.313 119.800 0.020 0.000 2.124 171 Q HA -0.097 4.244 4.340 0.000 0.000 0.202 171 Q C 2.419 178.429 176.000 0.017 0.000 0.977 171 Q CA 1.603 57.423 55.803 0.029 0.000 0.850 171 Q CB -0.620 28.141 28.738 0.038 0.000 0.901 171 Q HN 0.678 nan 8.270 nan 0.000 0.429 172 G N 1.382 110.187 108.800 0.008 0.000 2.446 172 G HA2 -0.239 3.721 3.960 0.000 0.000 0.217 172 G HA3 -0.239 3.721 3.960 0.000 0.000 0.217 172 G C 1.410 176.297 174.900 -0.021 0.000 1.168 172 G CA 0.697 45.795 45.100 -0.004 0.000 0.771 172 G HN 0.184 nan 8.290 nan 0.000 0.551 173 L N -0.213 120.997 121.223 -0.023 0.000 2.109 173 L HA 0.075 4.415 4.340 0.000 0.000 0.207 173 L C 2.910 179.737 176.870 -0.073 0.000 1.086 173 L CA 0.339 55.151 54.840 -0.047 0.000 0.760 173 L CB -0.330 41.712 42.059 -0.030 0.000 0.910 173 L HN 0.184 nan 8.230 nan 0.000 0.437 174 L N -0.054 121.147 121.223 -0.037 0.000 2.046 174 L HA -0.214 4.126 4.340 0.000 0.000 0.208 174 L C 2.657 179.507 176.870 -0.034 0.000 1.077 174 L CA 1.126 55.950 54.840 -0.027 0.000 0.747 174 L CB -0.345 41.724 42.059 0.016 0.000 0.896 174 L HN 0.206 nan 8.230 nan 0.000 0.432 175 K N 0.371 120.759 120.400 -0.019 0.000 2.167 175 K HA -0.107 4.213 4.320 0.000 0.000 0.203 175 K C 2.120 178.688 176.600 -0.053 0.000 1.052 175 K CA 1.136 57.417 56.287 -0.011 0.000 0.956 175 K CB -0.091 32.417 32.500 0.014 0.000 0.735 175 K HN -0.000 nan 8.250 nan 0.000 0.451 176 R N -0.190 120.262 120.500 -0.080 0.000 2.080 176 R HA -0.106 4.234 4.340 0.000 0.000 0.236 176 R C 2.202 178.395 176.300 -0.179 0.000 1.137 176 R CA 1.620 57.648 56.100 -0.121 0.000 0.943 176 R CB -0.656 29.577 30.300 -0.112 0.000 0.846 176 R HN 0.157 nan 8.270 nan 0.000 0.431 177 V N 0.567 120.344 119.914 -0.228 0.000 2.358 177 V HA -0.196 3.924 4.120 0.000 0.000 0.246 177 V C 2.179 178.160 176.094 -0.189 0.000 1.047 177 V CA 1.990 64.078 62.300 -0.354 0.000 1.035 177 V CB -0.274 31.091 31.823 -0.763 0.000 0.658 177 V HN 0.478 nan 8.190 nan 0.000 0.452 178 A N -0.382 122.375 122.820 -0.104 0.000 1.858 178 A HA -0.254 4.067 4.320 0.000 0.000 0.216 178 A C 1.977 179.533 177.584 -0.046 0.000 1.190 178 A CA 2.106 54.165 52.037 0.036 0.000 0.617 178 A CB -0.903 18.151 19.000 0.089 0.000 0.827 178 A HN 0.590 nan 8.150 nan 0.000 0.443 179 D N -0.510 119.822 120.400 -0.113 0.000 2.149 179 D HA -0.139 4.501 4.640 0.000 0.000 0.198 179 D C 1.789 177.758 176.300 -0.553 0.000 0.990 179 D CA 1.151 55.007 54.000 -0.239 0.000 0.839 179 D CB -0.434 40.257 40.800 -0.181 0.000 0.948 179 D HN 0.316 nan 8.370 nan 0.000 0.460 180 L N 0.288 121.242 121.223 -0.449 0.000 2.081 180 L HA -0.205 4.135 4.340 0.000 0.000 0.212 180 L C 1.656 178.103 176.870 -0.705 0.000 1.080 180 L CA 1.906 56.403 54.840 -0.570 0.000 0.754 180 L CB -0.361 41.432 42.059 -0.443 0.000 0.893 180 L HN 0.113 nan 8.230 nan 0.000 0.433 181 H N -2.712 116.012 119.070 -0.576 0.000 2.548 181 H HA 0.113 4.669 4.556 0.000 0.000 0.265 181 H C -0.381 174.728 175.328 -0.365 0.000 0.969 181 H CA 0.406 56.092 56.048 -0.603 0.000 1.155 181 H CB -0.026 29.046 29.762 -1.149 0.000 1.394 181 H HN 0.245 nan 8.280 nan 0.000 0.570 182 Y N -0.294 119.928 120.300 -0.130 0.000 3.125 182 Y HA -0.301 4.249 4.550 0.000 0.000 0.200 182 Y C -0.053 175.930 175.900 0.138 0.000 1.373 182 Y CA 0.121 58.222 58.100 0.001 0.000 1.180 182 Y CB -2.786 35.679 38.460 0.009 0.000 1.381 182 Y HN 0.499 nan 8.280 nan 0.000 0.501 183 H N -0.422 118.771 119.070 0.205 0.000 2.508 183 H HA 0.287 4.843 4.556 0.000 0.000 0.344 183 H C 1.464 176.882 175.328 0.151 0.000 1.192 183 H CA -0.350 55.833 56.048 0.225 0.000 1.290 183 H CB 0.740 30.622 29.762 0.199 0.000 1.571 183 H HN 0.482 nan 8.280 nan 0.000 0.555 184 H N 0.167 119.345 119.070 0.181 0.000 2.551 184 H HA 0.260 4.816 4.556 0.000 0.000 0.266 184 H C 0.396 175.724 175.328 0.000 0.000 0.964 184 H CA 0.544 56.583 56.048 -0.015 0.000 1.180 184 H CB 0.589 30.155 29.762 -0.327 0.000 1.408 184 H HN 0.635 nan 8.280 nan 0.000 0.563 185 G N 0.988 109.553 108.800 -0.393 0.000 2.489 185 G HA2 0.311 4.271 3.960 0.000 0.000 0.291 185 G HA3 0.311 4.271 3.960 0.000 0.000 0.291 185 G C -3.340 171.579 174.900 0.031 0.000 1.487 185 G CA -1.222 43.800 45.100 -0.130 0.000 0.795 185 G HN -0.058 nan 8.290 nan 0.000 0.513 186 P HA 0.437 nan 4.420 nan 0.000 0.276 186 P C 0.322 177.682 177.300 0.101 0.000 1.230 186 P CA 0.117 63.302 63.100 0.140 0.000 0.776 186 P CB 1.251 32.992 31.700 0.068 0.000 0.888 187 A N 3.188 126.204 122.820 0.326 0.000 2.483 187 A HA 0.117 4.437 4.320 0.000 0.000 0.238 187 A C 1.741 179.243 177.584 -0.136 0.000 1.070 187 A CA 0.125 52.278 52.037 0.194 0.000 0.770 187 A CB -0.551 18.269 19.000 -0.301 0.000 1.008 187 A HN 0.547 nan 8.150 nan 0.000 0.497 188 S N 1.232 116.882 115.700 -0.083 0.000 2.407 188 S HA -0.214 4.257 4.470 0.000 0.000 0.235 188 S C 1.277 175.549 174.600 -0.548 0.000 1.036 188 S CA 2.170 60.273 58.200 -0.163 0.000 1.013 188 S CB -0.534 62.698 63.200 0.053 0.000 0.820 188 S HN 0.853 nan 8.310 nan 0.000 0.476 189 D N 1.088 120.868 120.400 -1.032 0.000 2.104 189 D HA -0.103 4.537 4.640 0.000 0.000 0.194 189 D C 1.429 177.220 176.300 -0.849 0.000 0.994 189 D CA 1.140 54.187 54.000 -1.588 0.000 0.830 189 D CB -0.382 39.538 40.800 -1.467 0.000 0.959 189 D HN 0.407 nan 8.370 nan 0.000 0.452 190 F N 0.935 120.680 119.950 -0.341 0.000 2.259 190 F HA 0.011 4.538 4.527 0.000 0.000 0.298 190 F C 2.375 178.084 175.800 -0.152 0.000 1.088 190 F CA 0.558 58.442 58.000 -0.193 0.000 1.358 190 F CB -0.929 37.991 39.000 -0.133 0.000 1.040 190 F HN -0.025 nan 8.300 nan 0.000 0.505 191 Q N 0.217 119.997 119.800 -0.034 0.000 2.084 191 Q HA -0.157 4.183 4.340 0.000 0.000 0.202 191 Q C 2.528 178.494 176.000 -0.057 0.000 0.978 191 Q CA 1.583 57.361 55.803 -0.042 0.000 0.844 191 Q CB -0.478 28.225 28.738 -0.059 0.000 0.898 191 Q HN 0.436 nan 8.270 nan 0.000 0.426 192 A N 0.862 123.624 122.820 -0.096 0.000 1.872 192 A HA -0.104 4.216 4.320 0.000 0.000 0.214 192 A C 2.064 179.644 177.584 -0.007 0.000 1.187 192 A CA 0.879 52.895 52.037 -0.036 0.000 0.614 192 A CB -0.630 18.404 19.000 0.057 0.000 0.826 192 A HN 0.270 nan 8.150 nan 0.000 0.442 193 L N -0.432 120.817 121.223 0.042 0.000 2.191 193 L HA -0.183 4.157 4.340 0.000 0.000 0.212 193 L C 2.847 179.803 176.870 0.144 0.000 1.103 193 L CA 0.781 55.739 54.840 0.197 0.000 0.769 193 L CB -0.431 41.731 42.059 0.172 0.000 0.908 193 L HN 0.435 nan 8.230 nan 0.000 0.438 194 A N -0.207 122.634 122.820 0.035 0.000 2.178 194 A HA -0.174 4.147 4.320 0.000 0.000 0.218 194 A C 1.925 179.443 177.584 -0.111 0.000 1.157 194 A CA 1.176 53.211 52.037 -0.004 0.000 0.689 194 A CB -0.543 18.452 19.000 -0.007 0.000 0.787 194 A HN 0.466 nan 8.150 nan 0.000 0.465 195 N N -0.590 117.929 118.700 -0.301 0.000 2.364 195 N HA -0.097 4.643 4.740 0.000 0.000 0.183 195 N C -0.288 174.793 175.510 -0.714 0.000 1.022 195 N CA 0.853 53.512 53.050 -0.652 0.000 0.883 195 N CB -0.013 37.779 38.487 -1.157 0.000 0.965 195 N HN 0.723 nan 8.380 nan 0.000 0.438 196 W N 0.709 122.035 121.300 0.044 0.000 2.433 196 W HA 0.310 4.970 4.660 0.000 0.000 0.288 196 W C -2.130 174.430 176.519 0.069 0.000 0.986 196 W CA -1.618 55.776 57.345 0.080 0.000 1.680 196 W CB 0.767 30.258 29.460 0.051 0.000 1.615 196 W HN -0.067 nan 8.180 nan 0.000 0.416 197 P HA -0.246 nan 4.420 nan 0.000 0.216 197 P C 1.895 179.286 177.300 0.151 0.000 1.150 197 P CA 1.932 65.112 63.100 0.133 0.000 0.843 197 P CB 0.450 32.203 31.700 0.088 0.000 0.787 198 K N -0.086 120.450 120.400 0.227 0.000 2.057 198 K HA -0.075 4.245 4.320 0.000 0.000 0.206 198 K C 1.808 178.513 176.600 0.175 0.000 1.050 198 K CA 1.238 57.658 56.287 0.222 0.000 0.935 198 K CB -1.265 31.434 32.500 0.331 0.000 0.715 198 K HN -0.100 nan 8.250 nan 0.000 0.439 199 V N 1.089 121.098 119.914 0.158 0.000 2.332 199 V HA -0.229 3.891 4.120 0.000 0.000 0.248 199 V C 2.262 178.376 176.094 0.033 0.000 1.055 199 V CA 1.682 63.976 62.300 -0.010 0.000 1.038 199 V CB -0.566 31.178 31.823 -0.132 0.000 0.651 199 V HN 0.293 nan 8.190 nan 0.000 0.450 200 L N 0.284 121.556 121.223 0.082 0.000 1.994 200 L HA -0.200 4.140 4.340 0.000 0.000 0.208 200 L C 2.585 179.453 176.870 -0.003 0.000 1.071 200 L CA 2.547 57.416 54.840 0.048 0.000 0.745 200 L CB -1.070 41.021 42.059 0.054 0.000 0.892 200 L HN 0.504 nan 8.230 nan 0.000 0.431 201 Q N -0.407 119.400 119.800 0.012 0.000 2.096 201 Q HA -0.253 4.087 4.340 0.000 0.000 0.208 201 Q C 2.135 178.129 176.000 -0.011 0.000 0.993 201 Q CA 2.856 58.655 55.803 -0.005 0.000 0.862 201 Q CB -0.431 28.320 28.738 0.022 0.000 0.915 201 Q HN 0.645 nan 8.270 nan 0.000 0.416 202 I N 0.207 120.782 120.570 0.007 0.000 2.163 202 I HA -0.226 3.944 4.170 0.000 0.000 0.240 202 I C 2.379 178.485 176.117 -0.018 0.000 1.081 202 I CA 1.289 62.588 61.300 -0.001 0.000 1.353 202 I CB -0.489 37.516 38.000 0.008 0.000 1.054 202 I HN 0.367 nan 8.210 nan 0.000 0.407 203 V N -2.001 117.902 119.914 -0.018 0.000 2.594 203 V HA -0.202 3.918 4.120 0.000 0.000 0.253 203 V C 2.152 178.235 176.094 -0.019 0.000 1.069 203 V CA 2.200 64.496 62.300 -0.005 0.000 1.082 203 V CB -1.252 30.586 31.823 0.025 0.000 0.680 203 V HN 0.377 nan 8.190 nan 0.000 0.469 204 T N 0.627 115.142 114.554 -0.065 0.000 2.735 204 T HA -0.075 4.275 4.350 0.000 0.000 0.256 204 T C 1.645 176.283 174.700 -0.103 0.000 1.042 204 T CA 1.736 63.761 62.100 -0.125 0.000 1.147 204 T CB -0.417 68.340 68.868 -0.184 0.000 0.865 204 T HN 0.539 nan 8.240 nan 0.000 0.421 205 D N 0.996 121.350 120.400 -0.077 0.000 2.149 205 D HA -0.012 4.628 4.640 0.000 0.000 0.201 205 D C 2.101 178.371 176.300 -0.050 0.000 0.972 205 D CA 0.965 54.925 54.000 -0.066 0.000 0.835 205 D CB -0.026 40.745 40.800 -0.048 0.000 0.966 205 D HN 0.542 nan 8.370 nan 0.000 0.476 206 E N -0.427 119.753 120.200 -0.033 0.000 2.330 206 E HA 0.060 4.410 4.350 0.000 0.000 0.200 206 E C 1.986 178.583 176.600 -0.006 0.000 0.922 206 E CA 0.062 56.450 56.400 -0.019 0.000 0.935 206 E CB 0.847 30.539 29.700 -0.013 0.000 0.917 206 E HN 0.011 nan 8.360 nan 0.000 0.491 207 V N 1.209 121.125 119.914 0.002 0.000 2.436 207 V HA -0.059 4.061 4.120 0.000 0.000 0.240 207 V C 2.100 178.243 176.094 0.082 0.000 1.040 207 V CA 0.962 63.291 62.300 0.047 0.000 1.052 207 V CB -0.162 31.683 31.823 0.038 0.000 0.707 207 V HN 0.169 nan 8.190 nan 0.000 0.469 208 L N 0.149 121.386 121.223 0.024 0.000 2.249 208 L HA 0.108 4.449 4.340 0.000 0.000 0.207 208 L C 2.705 179.478 176.870 -0.162 0.000 1.090 208 L CA 1.001 55.819 54.840 -0.036 0.000 0.802 208 L CB -0.708 41.328 42.059 -0.038 0.000 0.947 208 L HN 0.335 nan 8.230 nan 0.000 0.453 209 A N 1.414 124.147 122.820 -0.146 0.000 1.883 209 A HA -0.138 4.182 4.320 0.000 0.000 0.217 209 A C 0.087 177.581 177.584 -0.151 0.000 1.186 209 A CA 1.755 53.688 52.037 -0.174 0.000 0.624 209 A CB -1.872 17.049 19.000 -0.132 0.000 0.822 209 A HN 0.319 nan 8.150 nan 0.000 0.444 210 P HA -0.073 nan 4.420 nan 0.000 0.225 210 P C 1.315 178.554 177.300 -0.102 0.000 1.148 210 P CA 1.852 64.908 63.100 -0.074 0.000 0.779 210 P CB -0.198 31.487 31.700 -0.025 0.000 0.780 211 V N -3.407 116.415 119.914 -0.152 0.000 3.013 211 V HA 0.478 4.598 4.120 0.000 0.000 0.238 211 V C 1.183 177.048 176.094 -0.383 0.000 1.161 211 V CA 0.341 62.520 62.300 -0.201 0.000 1.170 211 V CB -1.192 30.476 31.823 -0.257 0.000 0.917 211 V HN 0.026 nan 8.190 nan 0.000 0.478 212 A N 1.679 124.139 122.820 -0.600 0.000 2.561 212 A HA 0.403 4.723 4.320 0.000 0.000 0.234 212 A C 1.219 178.294 177.584 -0.848 0.000 1.055 212 A CA 0.654 51.987 52.037 -1.174 0.000 0.756 212 A CB -0.223 18.089 19.000 -1.147 0.000 0.986 212 A HN 0.623 nan 8.150 nan 0.000 0.505 213 R N -0.976 118.965 120.500 -0.933 0.000 4.016 213 R HA -0.163 4.178 4.340 0.000 0.000 0.385 213 R C 0.636 176.883 176.300 -0.088 0.000 1.158 213 R CA 1.531 57.476 56.100 -0.258 0.000 1.117 213 R CB -3.120 27.125 30.300 -0.093 0.000 1.635 213 R HN 1.226 nan 8.270 nan 0.000 0.560 214 T N -2.801 111.697 114.554 -0.093 0.000 2.868 214 T HA 0.292 4.642 4.350 0.000 0.000 0.292 214 T C 1.364 176.104 174.700 0.067 0.000 1.028 214 T CA -0.296 61.799 62.100 -0.008 0.000 1.059 214 T CB 1.856 70.713 68.868 -0.019 0.000 0.991 214 T HN 0.023 nan 8.240 nan 0.000 0.531 215 E N 0.209 120.434 120.200 0.041 0.000 2.097 215 E HA -0.208 4.142 4.350 0.000 0.000 0.196 215 E C 2.172 178.805 176.600 0.054 0.000 1.000 215 E CA 1.623 58.050 56.400 0.044 0.000 0.804 215 E CB -0.336 29.378 29.700 0.023 0.000 0.740 215 E HN 0.791 nan 8.360 nan 0.000 0.454 216 Q N -1.344 118.487 119.800 0.051 0.000 2.079 216 Q HA -0.194 4.146 4.340 0.000 0.000 0.200 216 Q C 2.056 178.089 176.000 0.054 0.000 0.974 216 Q CA 1.549 57.376 55.803 0.040 0.000 0.840 216 Q CB -0.272 28.482 28.738 0.027 0.000 0.898 216 Q HN 0.483 nan 8.270 nan 0.000 0.430 217 Y N 1.599 121.873 120.300 -0.044 0.000 2.128 217 Y HA -0.275 4.275 4.550 0.000 0.000 0.284 217 Y C 1.738 177.629 175.900 -0.016 0.000 1.154 217 Y CA 2.068 60.141 58.100 -0.045 0.000 1.149 217 Y CB -0.052 38.367 38.460 -0.070 0.000 0.976 217 Y HN 0.191 nan 8.280 nan 0.000 0.505 218 D N 0.125 120.653 120.400 0.214 0.000 2.117 218 D HA -0.191 4.449 4.640 0.000 0.000 0.197 218 D C 2.263 178.572 176.300 0.016 0.000 0.987 218 D CA 1.440 55.513 54.000 0.121 0.000 0.829 218 D CB -0.659 40.214 40.800 0.120 0.000 0.961 218 D HN 0.499 nan 8.370 nan 0.000 0.460 219 A N 0.680 123.505 122.820 0.009 0.000 1.933 219 A HA -0.211 4.109 4.320 0.000 0.000 0.218 219 A C 2.083 179.640 177.584 -0.045 0.000 1.175 219 A CA 1.925 53.955 52.037 -0.012 0.000 0.628 219 A CB -0.388 18.610 19.000 -0.002 0.000 0.814 219 A HN 0.102 nan 8.150 nan 0.000 0.444 220 K N 0.047 120.396 120.400 -0.085 0.000 2.097 220 K HA -0.043 4.277 4.320 0.000 0.000 0.205 220 K C 2.235 178.747 176.600 -0.146 0.000 1.050 220 K CA 1.742 57.955 56.287 -0.124 0.000 0.938 220 K CB -0.544 31.851 32.500 -0.175 0.000 0.718 220 K HN 0.319 nan 8.250 nan 0.000 0.442 221 S N -0.011 115.577 115.700 -0.186 0.000 2.368 221 S HA -0.051 4.419 4.470 0.000 0.000 0.224 221 S C 1.881 176.440 174.600 -0.068 0.000 1.029 221 S CA 0.749 58.865 58.200 -0.140 0.000 0.988 221 S CB -0.172 62.953 63.200 -0.125 0.000 0.838 221 S HN 0.287 nan 8.310 nan 0.000 0.462 222 R N 1.067 121.540 120.500 -0.046 0.000 2.120 222 R HA -0.065 4.275 4.340 0.000 0.000 0.234 222 R C 2.318 178.599 176.300 -0.031 0.000 1.123 222 R CA 1.301 57.383 56.100 -0.030 0.000 0.975 222 R CB -0.728 29.564 30.300 -0.013 0.000 0.866 222 R HN 0.674 nan 8.270 nan 0.000 0.446 223 E N 0.514 120.691 120.200 -0.038 0.000 2.047 223 E HA -0.165 4.185 4.350 0.000 0.000 0.191 223 E C 1.793 178.374 176.600 -0.031 0.000 0.987 223 E CA 0.806 57.186 56.400 -0.032 0.000 0.799 223 E CB 0.102 29.781 29.700 -0.036 0.000 0.752 223 E HN 0.038 nan 8.360 nan 0.000 0.449 224 L N 0.449 121.648 121.223 -0.040 0.000 2.056 224 L HA -0.156 4.185 4.340 0.000 0.000 0.207 224 L C 2.444 179.301 176.870 -0.021 0.000 1.078 224 L CA 1.003 55.825 54.840 -0.030 0.000 0.749 224 L CB -0.736 41.301 42.059 -0.036 0.000 0.901 224 L HN 0.077 nan 8.230 nan 0.000 0.433 225 V N -0.835 119.062 119.914 -0.029 0.000 2.233 225 V HA -0.361 3.759 4.120 0.000 0.000 0.247 225 V C 2.445 178.526 176.094 -0.023 0.000 1.050 225 V CA 2.369 64.650 62.300 -0.033 0.000 1.010 225 V CB -1.037 30.750 31.823 -0.061 0.000 0.637 225 V HN 0.497 nan 8.190 nan 0.000 0.444 226 T N -0.189 114.353 114.554 -0.020 0.000 2.607 226 T HA -0.302 4.048 4.350 0.000 0.000 0.267 226 T C 2.098 176.797 174.700 -0.001 0.000 1.049 226 T CA 2.083 64.178 62.100 -0.008 0.000 1.162 226 T CB -0.376 68.488 68.868 -0.006 0.000 0.863 226 T HN 0.216 nan 8.240 nan 0.000 0.424 227 R N 1.815 122.312 120.500 -0.005 0.000 2.096 227 R HA 0.018 4.358 4.340 0.000 0.000 0.240 227 R C 2.481 178.784 176.300 0.006 0.000 1.139 227 R CA 1.974 58.073 56.100 -0.002 0.000 0.952 227 R CB -1.308 28.985 30.300 -0.011 0.000 0.854 227 R HN 0.404 nan 8.270 nan 0.000 0.436 228 A N 0.522 123.346 122.820 0.006 0.000 1.948 228 A HA -0.214 4.106 4.320 0.000 0.000 0.220 228 A C 2.319 179.920 177.584 0.029 0.000 1.177 228 A CA 1.788 53.836 52.037 0.018 0.000 0.636 228 A CB -0.612 18.399 19.000 0.019 0.000 0.815 228 A HN 0.399 nan 8.150 nan 0.000 0.449 229 R N -0.392 120.120 120.500 0.021 0.000 2.073 229 R HA -0.163 4.177 4.340 0.000 0.000 0.234 229 R C 2.130 178.451 176.300 0.034 0.000 1.134 229 R CA 1.838 57.953 56.100 0.025 0.000 0.952 229 R CB -0.275 30.035 30.300 0.016 0.000 0.850 229 R HN 0.716 nan 8.270 nan 0.000 0.433 230 E N 0.352 120.572 120.200 0.033 0.000 2.058 230 E HA -0.212 4.138 4.350 0.000 0.000 0.194 230 E C 2.107 178.752 176.600 0.076 0.000 0.997 230 E CA 1.500 57.926 56.400 0.043 0.000 0.801 230 E CB -0.149 29.571 29.700 0.033 0.000 0.746 230 E HN 0.296 nan 8.360 nan 0.000 0.450 231 L N 0.365 121.639 121.223 0.085 0.000 2.042 231 L HA -0.195 4.145 4.340 0.000 0.000 0.210 231 L C 2.464 179.463 176.870 0.215 0.000 1.076 231 L CA 0.707 55.643 54.840 0.161 0.000 0.749 231 L CB -0.354 41.755 42.059 0.084 0.000 0.893 231 L HN 0.063 nan 8.230 nan 0.000 0.432 232 V N -0.417 119.566 119.914 0.115 0.000 2.626 232 V HA -0.231 3.889 4.120 0.000 0.000 0.252 232 V C 2.649 178.757 176.094 0.025 0.000 1.067 232 V CA 1.396 63.739 62.300 0.071 0.000 1.081 232 V CB -0.348 31.505 31.823 0.050 0.000 0.686 232 V HN 0.364 nan 8.190 nan 0.000 0.468 233 R N 0.645 121.164 120.500 0.033 0.000 2.148 233 R HA -0.035 4.305 4.340 0.000 0.000 0.227 233 R C 1.895 178.187 176.300 -0.014 0.000 1.103 233 R CA 1.362 57.467 56.100 0.009 0.000 0.983 233 R CB -0.558 29.754 30.300 0.021 0.000 0.874 233 R HN 0.475 nan 8.270 nan 0.000 0.451 234 G N -1.025 107.785 108.800 0.016 0.000 3.088 234 G HA2 0.152 4.112 3.960 0.000 0.000 0.217 234 G HA3 0.152 4.112 3.960 0.000 0.000 0.217 234 G C 0.047 174.693 174.900 -0.424 0.000 1.159 234 G CA -0.453 44.630 45.100 -0.029 0.000 0.760 234 G HN 0.117 nan 8.290 nan 0.000 0.550 235 L N 2.059 123.012 121.223 -0.450 0.000 2.506 235 L HA 0.177 4.517 4.340 0.000 0.000 0.281 235 L C -1.627 174.924 176.870 -0.531 0.000 1.228 235 L CA -1.361 53.051 54.840 -0.714 0.000 0.850 235 L CB 0.799 42.680 42.059 -0.296 0.000 1.110 235 L HN 0.020 nan 8.230 nan 0.000 0.496 236 P HA 0.181 nan 4.420 nan 0.000 0.276 236 P C 0.272 177.457 177.300 -0.191 0.000 1.230 236 P CA 0.439 63.374 63.100 -0.276 0.000 0.776 236 P CB 1.238 32.812 31.700 -0.210 0.000 0.888 237 G N 2.861 111.577 108.800 -0.140 0.000 2.512 237 G HA2 -0.095 3.865 3.960 0.000 0.000 0.240 237 G HA3 -0.095 3.865 3.960 0.000 0.000 0.240 237 G C -0.605 174.230 174.900 -0.108 0.000 1.246 237 G CA 0.063 45.096 45.100 -0.112 0.000 0.919 237 G HN 0.873 nan 8.290 nan 0.000 0.577 238 S N -0.655 114.984 115.700 -0.101 0.000 2.568 238 S HA 1.026 5.496 4.470 0.000 0.000 0.293 238 S C -0.086 174.454 174.600 -0.100 0.000 1.089 238 S CA 0.612 58.759 58.200 -0.090 0.000 0.945 238 S CB 2.042 65.198 63.200 -0.074 0.000 1.077 238 S HN 2.554 nan 8.310 nan 0.000 0.485 239 A N 0.518 123.289 122.820 -0.081 0.000 2.594 239 A HA 1.014 5.334 4.320 0.000 0.000 0.291 239 A C 0.393 177.949 177.584 -0.047 0.000 1.105 239 A CA -0.240 51.749 52.037 -0.081 0.000 0.694 239 A CB 0.697 19.654 19.000 -0.071 0.000 1.291 239 A HN 2.617 nan 8.150 nan 0.000 0.410 240 G N -1.608 107.170 108.800 -0.038 0.000 2.750 240 G HA2 0.309 4.269 3.960 0.000 0.000 0.228 240 G HA3 0.309 4.269 3.960 0.000 0.000 0.228 240 G C -0.579 174.317 174.900 -0.007 0.000 1.367 240 G CA -0.174 44.926 45.100 -0.000 0.000 0.871 240 G HN 2.021 nan 8.290 nan 0.000 0.560 241 V N 0.533 120.470 119.914 0.039 0.000 2.668 241 V HA 0.470 4.590 4.120 0.000 0.000 0.304 241 V C -0.075 176.058 176.094 0.066 0.000 1.071 241 V CA -1.102 61.226 62.300 0.046 0.000 0.894 241 V CB 1.733 33.599 31.823 0.072 0.000 1.008 241 V HN 0.859 nan 8.190 nan 0.000 0.425 242 Q N 2.632 122.455 119.800 0.037 0.000 2.352 242 Q HA 0.255 4.595 4.340 0.000 0.000 0.260 242 Q C 1.152 177.174 176.000 0.036 0.000 0.976 242 Q CA -0.193 55.628 55.803 0.030 0.000 0.881 242 Q CB 1.442 30.189 28.738 0.015 0.000 1.235 242 Q HN 0.691 nan 8.270 nan 0.000 0.419 243 R N 1.497 122.012 120.500 0.024 0.000 2.159 243 R HA -0.158 4.183 4.340 0.000 0.000 0.237 243 R C 1.781 178.090 176.300 0.015 0.000 1.131 243 R CA 1.764 57.872 56.100 0.014 0.000 0.982 243 R CB 0.122 30.419 30.300 -0.005 0.000 0.868 243 R HN 0.729 nan 8.270 nan 0.000 0.453 244 S N -0.372 115.336 115.700 0.014 0.000 2.428 244 S HA -0.138 4.332 4.470 0.000 0.000 0.230 244 S C 1.681 176.291 174.600 0.017 0.000 1.014 244 S CA 1.047 59.255 58.200 0.012 0.000 0.957 244 S CB -0.022 63.182 63.200 0.008 0.000 0.784 244 S HN 0.480 nan 8.310 nan 0.000 0.499 245 E N 0.499 120.713 120.200 0.023 0.000 2.482 245 E HA 0.141 4.491 4.350 0.000 0.000 0.196 245 E C 0.278 176.902 176.600 0.039 0.000 1.047 245 E CA 0.049 56.465 56.400 0.026 0.000 0.869 245 E CB -0.015 29.700 29.700 0.025 0.000 0.836 245 E HN 0.555 nan 8.360 nan 0.000 0.520 251 T N -3.191 111.398 114.554 0.059 0.000 2.899 251 T HA 0.416 4.766 4.350 0.000 0.000 0.284 251 T C -2.103 172.619 174.700 0.036 0.000 1.004 251 T CA -1.660 60.465 62.100 0.043 0.000 1.043 251 T CB 1.495 70.387 68.868 0.041 0.000 1.013 251 T HN 0.378 nan 8.240 nan 0.000 0.518 252 P HA -0.210 nan 4.420 nan 0.000 0.217 252 P C 1.583 178.897 177.300 0.022 0.000 1.158 252 P CA 1.361 64.470 63.100 0.016 0.000 0.887 252 P CB -0.068 31.639 31.700 0.012 0.000 0.792 253 N N -0.379 118.341 118.700 0.033 0.000 2.025 253 N HA -0.207 4.533 4.740 0.000 0.000 0.194 253 N C 1.631 177.194 175.510 0.089 0.000 1.044 253 N CA 1.370 54.449 53.050 0.047 0.000 0.851 253 N CB -0.204 38.307 38.487 0.040 0.000 1.036 253 N HN 0.173 nan 8.380 nan 0.000 0.422 254 E N 0.297 120.566 120.200 0.115 0.000 2.204 254 E HA -0.144 4.206 4.350 0.000 0.000 0.195 254 E C 2.106 178.779 176.600 0.121 0.000 0.990 254 E CA 0.671 57.212 56.400 0.234 0.000 0.821 254 E CB 0.034 29.879 29.700 0.243 0.000 0.750 254 E HN 0.429 nan 8.360 nan 0.000 0.477 255 L N 0.160 121.395 121.223 0.019 0.000 2.109 255 L HA -0.084 4.256 4.340 0.000 0.000 0.207 255 L C 2.477 179.298 176.870 -0.081 0.000 1.086 255 L CA 0.899 55.696 54.840 -0.072 0.000 0.760 255 L CB -0.272 41.762 42.059 -0.041 0.000 0.910 255 L HN 0.119 nan 8.230 nan 0.000 0.437 256 A N 0.100 122.905 122.820 -0.024 0.000 1.930 256 A HA -0.078 4.242 4.320 0.000 0.000 0.217 256 A C 2.376 179.953 177.584 -0.011 0.000 1.175 256 A CA 1.588 53.611 52.037 -0.024 0.000 0.627 256 A CB -1.155 17.842 19.000 -0.005 0.000 0.815 256 A HN 0.421 nan 8.150 nan 0.000 0.443 257 G N -0.373 108.465 108.800 0.062 0.000 2.408 257 G HA2 -0.078 3.882 3.960 0.000 0.000 0.217 257 G HA3 -0.078 3.882 3.960 0.000 0.000 0.217 257 G C 1.450 176.350 174.900 -0.000 0.000 1.150 257 G CA 1.086 46.285 45.100 0.166 0.000 0.776 257 G HN 0.414 nan 8.290 nan 0.000 0.542 258 L N 1.234 122.235 121.223 -0.371 0.000 2.046 258 L HA -0.008 4.332 4.340 0.000 0.000 0.208 258 L C 2.927 179.561 176.870 -0.393 0.000 1.077 258 L CA 2.399 56.748 54.840 -0.819 0.000 0.747 258 L CB -0.995 40.475 42.059 -0.982 0.000 0.896 258 L HN 0.190 nan 8.230 nan 0.000 0.432 259 T N -0.783 113.635 114.554 -0.227 0.000 2.746 259 T HA -0.118 4.232 4.350 0.000 0.000 0.267 259 T C 1.690 176.373 174.700 -0.029 0.000 1.039 259 T CA 1.255 63.291 62.100 -0.107 0.000 1.142 259 T CB -0.864 67.954 68.868 -0.082 0.000 0.866 259 T HN 0.576 nan 8.240 nan 0.000 0.444 260 G N 0.948 109.727 108.800 -0.035 0.000 2.404 260 G HA2 -0.134 3.826 3.960 0.000 0.000 0.215 260 G HA3 -0.134 3.826 3.960 0.000 0.000 0.215 260 G C 1.717 176.656 174.900 0.066 0.000 1.174 260 G CA 0.666 45.772 45.100 0.009 0.000 0.780 260 G HN 0.409 nan 8.290 nan 0.000 0.537 261 V N 1.072 121.012 119.914 0.044 0.000 2.252 261 V HA -0.191 3.930 4.120 0.000 0.000 0.249 261 V C 2.961 179.143 176.094 0.146 0.000 1.056 261 V CA 1.763 64.118 62.300 0.092 0.000 1.022 261 V CB -0.502 31.395 31.823 0.124 0.000 0.641 261 V HN 0.342 nan 8.190 nan 0.000 0.445 262 L N -1.858 119.403 121.223 0.064 0.000 2.046 262 L HA -0.087 4.254 4.340 0.000 0.000 0.208 262 L C 1.559 178.512 176.870 0.139 0.000 1.077 262 L CA 0.906 55.799 54.840 0.089 0.000 0.747 262 L CB -0.418 41.655 42.059 0.023 0.000 0.896 262 L HN 0.327 nan 8.230 nan 0.000 0.432 266 Q N 0.699 120.553 119.800 0.089 0.000 2.133 266 Q HA -0.263 4.077 4.340 0.000 0.000 0.208 266 Q C 1.634 177.641 176.000 0.012 0.000 0.991 266 Q CA 2.371 58.185 55.803 0.019 0.000 0.867 266 Q CB -0.094 28.581 28.738 -0.104 0.000 0.911 266 Q HN 0.340 nan 8.270 nan 0.000 0.417 267 R N -0.258 120.222 120.500 -0.033 0.000 2.055 267 R HA -0.043 4.297 4.340 0.000 0.000 0.226 267 R C 1.853 178.212 176.300 0.097 0.000 1.135 267 R CA 1.050 57.152 56.100 0.004 0.000 0.959 267 R CB -0.769 29.517 30.300 -0.024 0.000 0.854 267 R HN 0.213 nan 8.270 nan 0.000 0.431 268 F N 1.240 121.149 119.950 -0.068 0.000 2.063 268 F HA -0.286 4.241 4.527 0.000 0.000 0.298 268 F C 1.792 177.568 175.800 -0.040 0.000 1.105 268 F CA 1.840 59.731 58.000 -0.183 0.000 1.215 268 F CB -0.206 38.563 39.000 -0.384 0.000 0.972 268 F HN -0.064 nan 8.300 nan 0.000 0.483 269 I N -0.039 120.705 120.570 0.289 0.000 2.315 269 I HA -0.243 3.927 4.170 0.000 0.000 0.248 269 I C 2.675 178.850 176.117 0.096 0.000 1.117 269 I CA 0.937 62.377 61.300 0.233 0.000 1.404 269 I CB -0.978 37.213 38.000 0.319 0.000 1.071 269 I HN 0.280 nan 8.210 nan 0.000 0.419 270 A N 1.005 123.865 122.820 0.067 0.000 1.883 270 A HA -0.247 4.073 4.320 0.000 0.000 0.217 270 A C 1.964 179.537 177.584 -0.018 0.000 1.186 270 A CA 2.160 54.205 52.037 0.013 0.000 0.624 270 A CB -0.638 18.356 19.000 -0.011 0.000 0.822 270 A HN 0.347 nan 8.150 nan 0.000 0.444 271 D N 0.229 120.644 120.400 0.024 0.000 2.104 271 D HA -0.152 4.488 4.640 0.000 0.000 0.194 271 D C 1.891 178.267 176.300 0.126 0.000 0.994 271 D CA 1.322 55.402 54.000 0.135 0.000 0.830 271 D CB -0.356 40.686 40.800 0.403 0.000 0.959 271 D HN 0.385 nan 8.370 nan 0.000 0.452 272 I N 1.163 121.704 120.570 -0.049 0.000 2.353 272 I HA -0.147 4.023 4.170 0.000 0.000 0.248 272 I C 2.242 178.350 176.117 -0.016 0.000 1.119 272 I CA 0.893 62.122 61.300 -0.118 0.000 1.417 272 I CB -1.406 36.390 38.000 -0.340 0.000 1.078 272 I HN -0.018 nan 8.210 nan 0.000 0.421 273 T N 2.077 116.648 114.554 0.028 0.000 2.635 273 T HA -0.171 4.179 4.350 0.000 0.000 0.267 273 T C 2.076 176.805 174.700 0.048 0.000 1.040 273 T CA 1.636 63.773 62.100 0.060 0.000 1.156 273 T CB -0.393 68.511 68.868 0.061 0.000 0.863 273 T HN 0.224 nan 8.240 nan 0.000 0.430 274 I N 1.063 121.638 120.570 0.009 0.000 2.163 274 I HA -0.195 3.975 4.170 0.000 0.000 0.243 274 I C 2.757 178.956 176.117 0.137 0.000 1.085 274 I CA 1.143 62.440 61.300 -0.005 0.000 1.347 274 I CB -0.447 37.410 38.000 -0.238 0.000 1.044 274 I HN 0.164 nan 8.210 nan 0.000 0.408 275 S N 0.428 116.271 115.700 0.238 0.000 2.383 275 S HA -0.042 4.428 4.470 0.000 0.000 0.227 275 S C 1.933 176.696 174.600 0.271 0.000 1.026 275 S CA 0.976 59.396 58.200 0.366 0.000 0.981 275 S CB -0.071 63.452 63.200 0.538 0.000 0.818 275 S HN 0.276 nan 8.310 nan 0.000 0.472 276 I N 0.949 121.609 120.570 0.151 0.000 2.584 276 I HA 0.079 4.249 4.170 0.000 0.000 0.255 276 I C 1.922 178.110 176.117 0.118 0.000 1.145 276 I CA 0.781 62.138 61.300 0.095 0.000 1.462 276 I CB -0.941 37.048 38.000 -0.017 0.000 1.102 276 I HN 0.254 nan 8.210 nan 0.000 0.433 277 I N 0.292 120.935 120.570 0.122 0.000 2.493 277 I HA -0.318 3.852 4.170 0.000 0.000 0.254 277 I C 2.605 178.802 176.117 0.133 0.000 1.160 277 I CA 1.122 62.486 61.300 0.106 0.000 1.445 277 I CB -0.359 37.689 38.000 0.079 0.000 1.086 277 I HN 0.241 nan 8.210 nan 0.000 0.433 278 H N 0.904 120.018 119.070 0.073 0.000 2.363 278 H HA -0.063 4.493 4.556 0.000 0.000 0.301 278 H C 2.123 177.487 175.328 0.060 0.000 1.074 278 H CA 1.712 57.803 56.048 0.072 0.000 1.354 278 H CB 0.005 29.829 29.762 0.104 0.000 1.397 278 H HN 0.191 nan 8.280 nan 0.000 0.516 279 I N -0.272 120.349 120.570 0.084 0.000 2.226 279 I HA -0.285 3.885 4.170 0.000 0.000 0.245 279 I C 2.151 178.254 176.117 -0.023 0.000 1.100 279 I CA 1.731 63.036 61.300 0.009 0.000 1.374 279 I CB -0.325 37.719 38.000 0.073 0.000 1.057 279 I HN 0.316 nan 8.210 nan 0.000 0.413 280 T N -0.328 114.245 114.554 0.033 0.000 2.788 280 T HA -0.245 4.105 4.350 0.000 0.000 0.268 280 T C 1.797 176.502 174.700 0.008 0.000 1.044 280 T CA 1.547 63.683 62.100 0.059 0.000 1.139 280 T CB -0.246 68.691 68.868 0.114 0.000 0.867 280 T HN 0.445 nan 8.240 nan 0.000 0.454 281 E N 0.029 120.206 120.200 -0.039 0.000 2.047 281 E HA -0.133 4.217 4.350 0.000 0.000 0.191 281 E C 2.271 178.806 176.600 -0.108 0.000 0.987 281 E CA 1.094 57.455 56.400 -0.065 0.000 0.799 281 E CB -0.191 29.469 29.700 -0.067 0.000 0.752 281 E HN 0.456 nan 8.360 nan 0.000 0.449 282 C N 0.554 119.739 119.300 -0.191 0.000 2.403 282 C HA -0.163 4.297 4.460 0.000 0.000 0.279 282 C C 2.559 177.482 174.990 -0.111 0.000 1.269 282 C CA 0.524 59.440 59.018 -0.170 0.000 1.774 282 C CB -0.928 26.686 27.740 -0.210 0.000 1.993 282 C HN 0.488 nan 8.230 nan 0.000 0.496 283 L N 0.077 121.246 121.223 -0.090 0.000 2.145 283 L HA 0.118 4.459 4.340 0.000 0.000 0.201 283 L C 1.303 178.138 176.870 -0.059 0.000 1.075 283 L CA 2.093 56.880 54.840 -0.090 0.000 0.773 283 L CB -0.223 41.781 42.059 -0.091 0.000 0.936 283 L HN 0.136 nan 8.230 nan 0.000 0.451 284 D N -0.765 119.625 120.400 -0.018 0.000 2.520 284 D HA 0.362 5.002 4.640 0.000 0.000 0.223 284 D C 0.662 176.965 176.300 0.005 0.000 1.186 284 D CA 0.842 54.849 54.000 0.012 0.000 0.821 284 D CB 0.816 41.669 40.800 0.089 0.000 1.072 284 D HN 0.312 nan 8.370 nan 0.000 0.518 285 G N 0.957 109.749 108.800 -0.013 0.000 2.781 285 G HA2 -0.069 3.891 3.960 0.000 0.000 0.683 285 G HA3 -0.069 3.891 3.960 0.000 0.000 0.683 285 G C 0.983 175.876 174.900 -0.011 0.000 1.390 285 G CA -0.238 44.854 45.100 -0.014 0.000 0.850 285 G HN 0.254 nan 8.290 nan 0.000 0.557 286 A N -0.327 122.488 122.820 -0.009 0.000 1.933 286 A HA 0.061 4.381 4.320 0.000 0.000 0.218 286 A C 2.150 179.724 177.584 -0.016 0.000 1.175 286 A CA 2.510 54.544 52.037 -0.006 0.000 0.628 286 A CB -0.510 18.491 19.000 0.001 0.000 0.814 286 A HN 1.043 nan 8.150 nan 0.000 0.444 287 E N 0.564 120.754 120.200 -0.018 0.000 2.028 287 E HA 0.013 4.363 4.350 0.000 0.000 0.191 287 E C 2.147 178.718 176.600 -0.048 0.000 0.988 287 E CA 1.386 57.770 56.400 -0.026 0.000 0.799 287 E CB -0.660 29.029 29.700 -0.018 0.000 0.755 287 E HN 0.528 nan 8.360 nan 0.000 0.447 288 A N 1.206 123.999 122.820 -0.045 0.000 1.930 288 A HA 0.052 4.373 4.320 0.000 0.000 0.217 288 A C 2.389 179.869 177.584 -0.174 0.000 1.175 288 A CA 1.636 53.619 52.037 -0.089 0.000 0.627 288 A CB -0.859 18.143 19.000 0.004 0.000 0.815 288 A HN 0.278 nan 8.150 nan 0.000 0.443 289 A N 0.083 122.849 122.820 -0.090 0.000 2.019 289 A HA -0.054 4.267 4.320 0.000 0.000 0.219 289 A C 2.369 179.906 177.584 -0.079 0.000 1.164 289 A CA 2.303 54.293 52.037 -0.077 0.000 0.644 289 A CB -0.549 18.442 19.000 -0.014 0.000 0.805 289 A HN 0.978 nan 8.150 nan 0.000 0.449 290 S N -0.726 114.933 115.700 -0.068 0.000 2.506 290 S HA 0.116 4.586 4.470 0.000 0.000 0.219 290 S C 0.846 175.414 174.600 -0.052 0.000 1.031 290 S CA 0.166 58.339 58.200 -0.045 0.000 0.911 290 S CB -0.289 62.896 63.200 -0.025 0.000 0.812 290 S HN 0.701 nan 8.310 nan 0.000 0.497 291 K N 1.525 121.881 120.400 -0.074 0.000 2.107 291 K HA 0.469 4.790 4.320 0.000 0.000 0.251 291 K C -0.153 176.399 176.600 -0.079 0.000 1.012 291 K CA -0.419 55.829 56.287 -0.065 0.000 0.920 291 K CB 0.723 33.185 32.500 -0.064 0.000 1.033 291 K HN -0.005 nan 8.250 nan 0.000 0.478 292 S N 1.728 117.414 115.700 -0.024 0.000 2.465 292 S HA 0.118 4.588 4.470 0.000 0.000 0.280 292 S C -1.356 173.204 174.600 -0.066 0.000 1.232 292 S CA -1.571 56.661 58.200 0.053 0.000 1.066 292 S CB 0.455 63.746 63.200 0.151 0.000 0.929 292 S HN 0.615 nan 8.310 nan 0.000 0.494 293 P HA 0.038 nan 4.420 nan 0.000 0.226 293 P C -0.384 176.432 177.300 -0.807 0.000 1.153 293 P CA 0.791 63.563 63.100 -0.546 0.000 0.777 293 P CB -0.103 31.186 31.700 -0.685 0.000 0.794 294 F N 0.648 120.560 119.950 -0.064 0.000 2.686 294 F HA 0.417 4.945 4.527 0.000 0.000 0.365 294 F C -2.514 173.223 175.800 -0.104 0.000 1.196 294 F CA -2.759 55.140 58.000 -0.168 0.000 1.198 294 F CB 0.756 39.509 39.000 -0.412 0.000 1.454 294 F HN -0.273 nan 8.300 nan 0.000 0.539 295 P HA 0.221 nan 4.420 nan 0.000 0.268 295 P C -0.473 176.873 177.300 0.077 0.000 1.204 295 P CA 0.212 63.361 63.100 0.082 0.000 0.768 295 P CB 1.325 33.048 31.700 0.039 0.000 0.842 296 I N 0.000 120.621 120.570 0.085 0.000 2.984 296 I HA 0.000 4.170 4.170 0.000 0.000 0.288 296 I CA 0.000 61.338 61.300 0.064 0.000 1.566 296 I CB 0.000 38.041 38.000 0.067 0.000 1.214 296 I HN 0.000 nan 8.210 nan 0.000 0.494