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 2a4r_1_A DATA FIRST_RESID 1 DATA SEQUENCE APITAYAQQT RGLLGCIITS LTGRDKNQVE GEVQIVSTAT QTFLATCING DATA SEQUENCE VCWTVYHGAG TRTIASPKGP VIQMYTNVDQ DLVGWPAPQG SRSLTPCTCG DATA SEQUENCE SSDLYLVTRH ADVIPVRRRG DSRGSLLSPR PISYLKGSSG GPLLCPAGHA DATA SEQUENCE VGLFRAAVCT RGVAKAVDFI PVENLETTMR S VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.570 177.584 -0.024 0.000 1.274 1 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 1 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 2 P HA 0.669 nan 4.420 nan 0.000 0.279 2 P C -0.642 176.610 177.300 -0.080 0.000 1.252 2 P CA -0.436 62.617 63.100 -0.079 0.000 0.811 2 P CB 0.590 32.243 31.700 -0.078 0.000 1.035 3 I N 1.637 122.126 120.570 -0.134 0.000 2.505 3 I HA 0.136 4.306 4.170 -0.000 0.000 0.287 3 I C 0.851 176.924 176.117 -0.072 0.000 1.104 3 I CA 0.198 61.436 61.300 -0.103 0.000 1.387 3 I CB 0.303 38.217 38.000 -0.144 0.000 1.404 3 I HN 0.477 nan 8.210 nan 0.000 0.528 4 T N 3.019 117.556 114.554 -0.028 0.000 2.906 4 T HA 0.894 5.244 4.350 -0.000 0.000 0.295 4 T C -0.644 174.070 174.700 0.022 0.000 1.061 4 T CA -0.883 61.220 62.100 0.005 0.000 1.000 4 T CB 2.327 71.210 68.868 0.024 0.000 1.103 4 T HN 0.692 nan 8.240 nan 0.000 0.486 5 A N 1.596 124.445 122.820 0.047 0.000 2.572 5 A HA 0.847 5.167 4.320 -0.000 0.000 0.295 5 A C -1.618 176.038 177.584 0.119 0.000 1.072 5 A CA -1.156 50.897 52.037 0.026 0.000 0.691 5 A CB 1.312 20.306 19.000 -0.011 0.000 1.291 5 A HN 1.455 nan 8.150 nan 0.000 0.404 6 Y N -0.997 119.310 120.300 0.012 0.000 2.553 6 Y HA 0.874 5.424 4.550 -0.000 0.000 0.347 6 Y C -0.248 175.660 175.900 0.014 0.000 1.019 6 Y CA -0.978 57.131 58.100 0.016 0.000 1.032 6 Y CB 1.262 39.729 38.460 0.011 0.000 1.284 6 Y HN 1.127 nan 8.280 nan 0.000 0.466 7 A N 2.562 125.522 122.820 0.233 0.000 2.330 7 A HA 0.827 5.147 4.320 -0.000 0.000 0.329 7 A C -1.201 176.499 177.584 0.193 0.000 1.135 7 A CA -0.940 51.170 52.037 0.122 0.000 0.817 7 A CB 1.573 20.620 19.000 0.079 0.000 1.269 7 A HN 0.833 nan 8.150 nan 0.000 0.469 8 Q N 0.621 120.488 119.800 0.112 0.000 2.268 8 Q HA 0.270 4.610 4.340 -0.000 0.000 0.266 8 Q C -1.321 174.705 176.000 0.045 0.000 1.006 8 Q CA -0.389 55.476 55.803 0.103 0.000 0.824 8 Q CB 2.487 31.309 28.738 0.140 0.000 1.306 8 Q HN 0.824 nan 8.270 nan 0.000 0.424 9 Q N 1.308 121.130 119.800 0.036 0.000 2.279 9 Q HA 0.222 4.562 4.340 -0.000 0.000 0.256 9 Q C 0.191 176.195 176.000 0.007 0.000 0.937 9 Q CA 0.238 56.049 55.803 0.013 0.000 0.933 9 Q CB 0.874 29.621 28.738 0.015 0.000 1.189 9 Q HN 0.824 nan 8.270 nan 0.000 0.417 10 T N 1.091 115.640 114.554 -0.009 0.000 3.044 10 T HA 0.296 4.646 4.350 -0.000 0.000 0.260 10 T C 0.319 175.008 174.700 -0.020 0.000 1.019 10 T CA -0.359 61.734 62.100 -0.012 0.000 0.921 10 T CB 0.322 69.178 68.868 -0.021 0.000 1.053 10 T HN 0.588 nan 8.240 nan 0.000 0.533 11 R N -0.434 120.053 120.500 -0.022 0.000 2.634 11 R HA 0.554 4.894 4.340 -0.000 0.000 0.263 11 R C -0.726 175.562 176.300 -0.020 0.000 1.060 11 R CA -0.602 55.483 56.100 -0.025 0.000 0.898 11 R CB 1.162 31.439 30.300 -0.038 0.000 1.253 11 R HN 0.212 nan 8.270 nan 0.000 0.461 12 G N 1.722 110.513 108.800 -0.016 0.000 2.531 12 G HA2 0.272 4.232 3.960 -0.000 0.000 0.313 12 G HA3 0.272 4.232 3.960 -0.000 0.000 0.313 12 G C 0.569 175.462 174.900 -0.012 0.000 1.238 12 G CA -0.790 44.303 45.100 -0.010 0.000 0.994 12 G HN 0.627 nan 8.290 nan 0.000 0.493 13 L N -0.782 120.438 121.223 -0.006 0.000 1.990 13 L HA -0.125 4.215 4.340 -0.000 0.000 0.213 13 L C 2.654 179.519 176.870 -0.007 0.000 1.072 13 L CA 1.396 56.233 54.840 -0.005 0.000 0.755 13 L CB -0.135 41.925 42.059 0.002 0.000 0.889 13 L HN 0.450 nan 8.230 nan 0.000 0.432 14 L N -0.401 120.818 121.223 -0.007 0.000 2.156 14 L HA 0.012 4.352 4.340 -0.000 0.000 0.208 14 L C 2.286 179.148 176.870 -0.013 0.000 1.095 14 L CA 1.805 56.640 54.840 -0.008 0.000 0.770 14 L CB -0.868 41.187 42.059 -0.006 0.000 0.914 14 L HN 0.254 nan 8.230 nan 0.000 0.439 15 G N -1.749 107.041 108.800 -0.016 0.000 2.421 15 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.217 15 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.217 15 G C 1.817 176.700 174.900 -0.028 0.000 1.143 15 G CA 0.771 45.859 45.100 -0.021 0.000 0.784 15 G HN 0.526 nan 8.290 nan 0.000 0.541 16 C N 0.478 119.760 119.300 -0.029 0.000 2.432 16 C HA 0.059 4.519 4.460 -0.000 0.000 0.277 16 C C 2.855 177.825 174.990 -0.032 0.000 1.249 16 C CA 0.854 59.850 59.018 -0.038 0.000 1.725 16 C CB -1.041 26.677 27.740 -0.037 0.000 2.028 16 C HN 0.454 nan 8.230 nan 0.000 0.477 17 I N 0.878 121.435 120.570 -0.021 0.000 2.179 17 I HA -0.196 3.974 4.170 -0.000 0.000 0.242 17 I C 2.423 178.529 176.117 -0.018 0.000 1.088 17 I CA 1.938 63.228 61.300 -0.016 0.000 1.357 17 I CB -0.488 37.507 38.000 -0.009 0.000 1.051 17 I HN 0.340 nan 8.210 nan 0.000 0.409 18 I N 0.433 120.992 120.570 -0.019 0.000 2.163 18 I HA -0.288 3.882 4.170 -0.000 0.000 0.243 18 I C 2.547 178.648 176.117 -0.027 0.000 1.085 18 I CA 1.704 62.992 61.300 -0.020 0.000 1.347 18 I CB -0.721 37.267 38.000 -0.019 0.000 1.044 18 I HN 0.226 nan 8.210 nan 0.000 0.408 19 T N -0.490 114.043 114.554 -0.034 0.000 2.833 19 T HA -0.192 4.158 4.350 -0.000 0.000 0.269 19 T C 2.101 176.771 174.700 -0.050 0.000 1.054 19 T CA 1.726 63.799 62.100 -0.046 0.000 1.135 19 T CB -0.232 68.602 68.868 -0.057 0.000 0.869 19 T HN 0.309 nan 8.240 nan 0.000 0.466 20 S N 0.433 116.107 115.700 -0.043 0.000 2.355 20 S HA -0.054 4.416 4.470 -0.000 0.000 0.222 20 S C 1.872 176.455 174.600 -0.028 0.000 1.031 20 S CA 0.770 58.946 58.200 -0.040 0.000 0.993 20 S CB -0.315 62.869 63.200 -0.027 0.000 0.859 20 S HN 0.190 nan 8.310 nan 0.000 0.453 21 L N 1.245 122.455 121.223 -0.021 0.000 2.005 21 L HA 0.012 4.352 4.340 -0.000 0.000 0.207 21 L C 2.796 179.655 176.870 -0.019 0.000 1.072 21 L CA 1.910 56.741 54.840 -0.015 0.000 0.744 21 L CB -1.659 40.393 42.059 -0.012 0.000 0.895 21 L HN 0.250 nan 8.230 nan 0.000 0.433 22 T N -0.784 113.756 114.554 -0.023 0.000 2.720 22 T HA -0.068 4.282 4.350 -0.000 0.000 0.268 22 T C 1.499 176.181 174.700 -0.031 0.000 1.037 22 T CA 1.667 63.752 62.100 -0.025 0.000 1.144 22 T CB -0.575 68.276 68.868 -0.027 0.000 0.864 22 T HN 0.604 nan 8.240 nan 0.000 0.444 23 G N 1.498 110.274 108.800 -0.041 0.000 2.184 23 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.264 23 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.264 23 G C 0.293 175.157 174.900 -0.060 0.000 0.975 23 G CA 0.437 45.506 45.100 -0.053 0.000 0.642 23 G HN 0.724 nan 8.290 nan 0.000 0.536 24 R N 0.446 120.914 120.500 -0.053 0.000 2.337 24 R HA 0.535 4.875 4.340 -0.000 0.000 0.319 24 R C -1.689 174.577 176.300 -0.056 0.000 0.954 24 R CA -0.628 55.440 56.100 -0.052 0.000 0.840 24 R CB 0.901 31.177 30.300 -0.039 0.000 1.164 24 R HN 0.064 nan 8.270 nan 0.000 0.472 25 D N 3.664 124.023 120.400 -0.068 0.000 2.381 25 D HA 0.190 4.830 4.640 -0.000 0.000 0.235 25 D C -0.150 176.115 176.300 -0.058 0.000 1.068 25 D CA -0.555 53.404 54.000 -0.068 0.000 0.832 25 D CB 1.517 42.262 40.800 -0.091 0.000 1.101 25 D HN 0.421 nan 8.370 nan 0.000 0.515 26 K N 2.383 122.756 120.400 -0.046 0.000 2.404 26 K HA 0.142 4.462 4.320 -0.000 0.000 0.194 26 K C 0.235 176.813 176.600 -0.037 0.000 1.023 26 K CA -0.206 56.058 56.287 -0.039 0.000 1.094 26 K CB -0.255 32.227 32.500 -0.031 0.000 0.841 26 K HN 0.479 nan 8.250 nan 0.000 0.523 27 N N 2.286 120.961 118.700 -0.041 0.000 2.441 27 N HA -0.063 4.677 4.740 -0.000 0.000 0.251 27 N C 0.127 175.614 175.510 -0.037 0.000 1.242 27 N CA 0.047 53.075 53.050 -0.037 0.000 0.898 27 N CB 0.449 38.911 38.487 -0.041 0.000 1.100 27 N HN -0.042 nan 8.380 nan 0.000 0.443 28 Q N 1.667 121.450 119.800 -0.028 0.000 2.327 28 Q HA 0.264 4.604 4.340 -0.000 0.000 0.254 28 Q C -1.222 174.760 176.000 -0.028 0.000 0.952 28 Q CA -0.206 55.582 55.803 -0.025 0.000 0.884 28 Q CB 1.015 29.743 28.738 -0.015 0.000 1.224 28 Q HN 0.260 nan 8.270 nan 0.000 0.422 29 V N 3.971 123.867 119.914 -0.031 0.000 2.547 29 V HA 0.573 4.693 4.120 -0.000 0.000 0.299 29 V C -0.324 175.754 176.094 -0.025 0.000 1.040 29 V CA -0.532 61.747 62.300 -0.035 0.000 0.913 29 V CB 1.760 33.555 31.823 -0.047 0.000 0.992 29 V HN 0.909 nan 8.190 nan 0.000 0.449 30 E N 1.206 121.390 120.200 -0.028 0.000 2.412 30 E HA 0.660 5.010 4.350 -0.000 0.000 0.279 30 E C -0.319 176.253 176.600 -0.047 0.000 0.984 30 E CA -0.251 56.134 56.400 -0.025 0.000 0.788 30 E CB 2.465 32.162 29.700 -0.006 0.000 1.277 30 E HN 1.155 nan 8.360 nan 0.000 0.455 31 G N 1.136 109.902 108.800 -0.056 0.000 2.663 31 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.686 31 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.686 31 G C -0.144 174.721 174.900 -0.058 0.000 1.288 31 G CA -0.312 44.737 45.100 -0.085 0.000 0.836 31 G HN 0.519 nan 8.290 nan 0.000 0.584 32 E N -1.374 118.787 120.200 -0.064 0.000 2.216 32 E HA 0.314 4.664 4.350 -0.000 0.000 0.192 32 E C 1.154 177.747 176.600 -0.011 0.000 0.973 32 E CA 1.037 57.418 56.400 -0.032 0.000 0.851 32 E CB 0.541 30.218 29.700 -0.039 0.000 0.804 32 E HN 0.591 nan 8.360 nan 0.000 0.477 33 V N 2.077 121.972 119.914 -0.032 0.000 2.495 33 V HA 0.317 4.437 4.120 -0.000 0.000 0.298 33 V C -0.493 175.579 176.094 -0.037 0.000 1.031 33 V CA -0.967 61.325 62.300 -0.014 0.000 0.871 33 V CB 1.733 33.546 31.823 -0.016 0.000 0.988 33 V HN 0.009 nan 8.190 nan 0.000 0.432 34 Q N 3.631 123.415 119.800 -0.027 0.000 2.282 34 Q HA 0.588 4.928 4.340 -0.000 0.000 0.260 34 Q C -0.646 175.303 176.000 -0.085 0.000 0.964 34 Q CA -0.502 55.263 55.803 -0.063 0.000 0.880 34 Q CB 2.741 31.435 28.738 -0.074 0.000 1.286 34 Q HN 0.657 nan 8.270 nan 0.000 0.445 35 I N 1.864 122.371 120.570 -0.105 0.000 2.352 35 I HA 0.260 4.430 4.170 -0.000 0.000 0.290 35 I C -0.079 175.921 176.117 -0.196 0.000 1.036 35 I CA -0.535 60.687 61.300 -0.130 0.000 1.336 35 I CB 0.953 38.894 38.000 -0.099 0.000 1.407 35 I HN 0.110 nan 8.210 nan 0.000 0.497 36 V N 5.470 125.194 119.914 -0.316 0.000 2.864 36 V HA 0.589 4.709 4.120 -0.000 0.000 0.314 36 V C -0.332 175.424 176.094 -0.563 0.000 1.073 36 V CA -0.206 61.820 62.300 -0.456 0.000 0.956 36 V CB 2.505 33.993 31.823 -0.558 0.000 1.023 36 V HN 0.834 nan 8.190 nan 0.000 0.435 37 S N 1.364 116.830 115.700 -0.390 0.000 2.556 37 S HA 0.775 5.245 4.470 -0.000 0.000 0.271 37 S C -0.419 174.124 174.600 -0.095 0.000 1.135 37 S CA -0.671 57.395 58.200 -0.223 0.000 0.858 37 S CB 2.230 65.365 63.200 -0.108 0.000 1.114 37 S HN 1.002 nan 8.310 nan 0.000 0.468 38 T N -1.518 113.064 114.554 0.046 0.000 2.807 38 T HA 0.784 5.134 4.350 -0.000 0.000 0.277 38 T C 1.135 175.869 174.700 0.057 0.000 1.006 38 T CA -0.253 61.894 62.100 0.079 0.000 1.006 38 T CB 1.024 69.994 68.868 0.171 0.000 1.274 38 T HN 0.601 nan 8.240 nan 0.000 0.569 39 A N 0.261 123.109 122.820 0.047 0.000 2.067 39 A HA 0.083 4.403 4.320 -0.000 0.000 0.219 39 A C 2.297 179.909 177.584 0.046 0.000 1.158 39 A CA 1.905 53.962 52.037 0.034 0.000 0.661 39 A CB -1.438 17.576 19.000 0.025 0.000 0.801 39 A HN 1.057 nan 8.150 nan 0.000 0.452 40 T N -2.835 111.758 114.554 0.065 0.000 3.039 40 T HA 0.235 4.585 4.350 -0.000 0.000 0.250 40 T C 0.665 175.419 174.700 0.091 0.000 1.052 40 T CA 0.556 62.695 62.100 0.065 0.000 1.125 40 T CB -0.153 68.747 68.868 0.052 0.000 0.908 40 T HN 0.713 nan 8.240 nan 0.000 0.473 41 Q N -0.484 119.404 119.800 0.147 0.000 2.590 41 Q HA 0.592 4.932 4.340 -0.000 0.000 0.295 41 Q C -1.671 174.501 176.000 0.288 0.000 0.973 41 Q CA -1.057 54.867 55.803 0.202 0.000 0.768 41 Q CB 1.640 30.497 28.738 0.197 0.000 1.479 41 Q HN 0.007 nan 8.270 nan 0.000 0.419 42 T N 0.877 115.594 114.554 0.272 0.000 2.861 42 T HA 0.780 5.130 4.350 -0.000 0.000 0.287 42 T C -1.356 173.515 174.700 0.285 0.000 1.003 42 T CA -0.310 61.872 62.100 0.137 0.000 0.977 42 T CB 0.657 69.540 68.868 0.026 0.000 0.996 42 T HN 0.522 nan 8.240 nan 0.000 0.448 43 F N 2.754 122.715 119.950 0.018 0.000 3.578 43 F HA 0.802 5.329 4.527 -0.000 0.000 0.328 43 F C -1.880 173.933 175.800 0.021 0.000 1.214 43 F CA -1.444 56.570 58.000 0.024 0.000 0.929 43 F CB 0.639 39.656 39.000 0.028 0.000 1.612 43 F HN 0.410 nan 8.300 nan 0.000 0.524 44 L N 0.737 122.067 121.223 0.178 0.000 2.333 44 L HA 0.911 5.251 4.340 -0.000 0.000 0.263 44 L C -0.948 176.019 176.870 0.162 0.000 1.014 44 L CA -1.305 53.580 54.840 0.075 0.000 0.820 44 L CB 2.015 44.132 42.059 0.096 0.000 1.352 44 L HN 0.953 nan 8.230 nan 0.000 0.421 45 A N 0.432 123.319 122.820 0.110 0.000 2.422 45 A HA 0.800 5.120 4.320 -0.000 0.000 0.302 45 A C -0.859 176.820 177.584 0.158 0.000 1.041 45 A CA -0.415 51.740 52.037 0.198 0.000 0.708 45 A CB 1.754 20.882 19.000 0.212 0.000 1.257 45 A HN 0.576 nan 8.150 nan 0.000 0.414 46 T N 1.286 115.966 114.554 0.210 0.000 2.807 46 T HA 0.417 4.767 4.350 -0.000 0.000 0.279 46 T C -0.425 174.408 174.700 0.222 0.000 0.993 46 T CA -0.228 61.975 62.100 0.172 0.000 0.970 46 T CB 0.771 69.731 68.868 0.152 0.000 0.950 46 T HN 0.678 nan 8.240 nan 0.000 0.441 47 C N 4.496 123.887 119.300 0.151 0.000 2.373 47 C HA 0.558 5.018 4.460 -0.000 0.000 0.354 47 C C 0.338 175.429 174.990 0.168 0.000 1.249 47 C CA -0.828 58.282 59.018 0.154 0.000 1.784 47 C CB -1.837 25.952 27.740 0.081 0.000 2.408 47 C HN 0.725 nan 8.230 nan 0.000 0.542 48 I N 4.026 124.757 120.570 0.270 0.000 2.466 48 I HA 0.299 4.469 4.170 -0.000 0.000 0.289 48 I C -0.257 175.999 176.117 0.231 0.000 1.026 48 I CA -0.312 61.121 61.300 0.222 0.000 1.078 48 I CB 1.356 39.489 38.000 0.221 0.000 1.249 48 I HN 0.584 nan 8.210 nan 0.000 0.429 49 N N 4.937 123.721 118.700 0.139 0.000 2.714 49 N HA -0.203 4.537 4.740 -0.000 0.000 0.252 49 N C 0.876 176.462 175.510 0.127 0.000 1.014 49 N CA 1.470 54.595 53.050 0.124 0.000 0.735 49 N CB -0.862 37.705 38.487 0.133 0.000 0.924 49 N HN 1.162 nan 8.380 nan 0.000 0.540 50 G N -3.279 105.581 108.800 0.099 0.000 2.184 50 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.264 50 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.264 50 G C -0.042 174.896 174.900 0.063 0.000 0.975 50 G CA 0.418 45.563 45.100 0.074 0.000 0.642 50 G HN 0.601 nan 8.290 nan 0.000 0.536 51 V N 0.166 120.124 119.914 0.074 0.000 2.540 51 V HA 0.554 4.674 4.120 -0.000 0.000 0.302 51 V C 0.560 176.600 176.094 -0.090 0.000 1.035 51 V CA -0.572 61.681 62.300 -0.079 0.000 0.873 51 V CB 1.818 33.486 31.823 -0.259 0.000 0.992 51 V HN 0.548 nan 8.190 nan 0.000 0.428 52 C N 6.476 125.741 119.300 -0.059 0.000 2.289 52 C HA 0.522 4.982 4.460 -0.000 0.000 0.340 52 C C -0.345 174.706 174.990 0.100 0.000 1.152 52 C CA -0.852 58.232 59.018 0.109 0.000 1.650 52 C CB -1.434 26.423 27.740 0.195 0.000 2.203 52 C HN 0.822 nan 8.230 nan 0.000 0.511 53 W N 4.279 125.687 121.300 0.180 0.000 2.438 53 W HA 0.593 5.253 4.660 0.000 0.000 0.324 53 W C 0.701 177.304 176.519 0.140 0.000 1.119 53 W CA -0.093 57.320 57.345 0.113 0.000 1.221 53 W CB 1.576 31.074 29.460 0.064 0.000 1.253 53 W HN 0.624 nan 8.180 nan 0.000 0.555 54 T N 0.459 115.231 114.554 0.362 0.000 2.754 54 T HA 0.409 4.759 4.350 -0.000 0.000 0.296 54 T C -1.497 173.300 174.700 0.162 0.000 1.205 54 T CA -0.673 61.607 62.100 0.300 0.000 1.009 54 T CB 1.117 70.257 68.868 0.453 0.000 1.368 54 T HN 0.115 nan 8.240 nan 0.000 0.509 55 V N 3.140 123.082 119.914 0.046 0.000 2.488 55 V HA 0.280 4.400 4.120 -0.000 0.000 0.277 55 V C 0.812 176.772 176.094 -0.223 0.000 1.046 55 V CA -0.082 62.097 62.300 -0.202 0.000 0.986 55 V CB 0.692 32.180 31.823 -0.557 0.000 0.989 55 V HN 0.927 nan 8.190 nan 0.000 0.475 56 Y N 6.172 126.357 120.300 -0.192 0.000 2.256 56 Y HA -0.241 4.309 4.550 -0.000 0.000 0.288 56 Y C 2.247 178.075 175.900 -0.120 0.000 1.155 56 Y CA 2.402 60.432 58.100 -0.116 0.000 1.203 56 Y CB -0.070 38.361 38.460 -0.048 0.000 0.980 56 Y HN 0.907 nan 8.280 nan 0.000 0.530 57 H N -2.704 116.328 119.070 -0.063 0.000 2.563 57 H HA 0.147 4.703 4.556 -0.000 0.000 0.272 57 H C 1.647 176.762 175.328 -0.354 0.000 1.005 57 H CA 0.809 56.760 56.048 -0.162 0.000 1.171 57 H CB -0.166 29.538 29.762 -0.097 0.000 1.351 57 H HN 0.472 nan 8.280 nan 0.000 0.602 58 G N 0.119 108.568 108.800 -0.585 0.000 2.834 58 G HA2 0.212 4.172 3.960 -0.000 0.000 0.198 58 G HA3 0.212 4.172 3.960 -0.000 0.000 0.198 58 G C 1.674 176.261 174.900 -0.522 0.000 1.070 58 G CA 0.369 44.843 45.100 -1.043 0.000 0.771 58 G HN 0.464 nan 8.290 nan 0.000 0.601 59 A N -0.021 122.670 122.820 -0.215 0.000 2.030 59 A HA 0.507 4.827 4.320 -0.000 0.000 0.215 59 A C 1.991 179.510 177.584 -0.109 0.000 1.164 59 A CA 1.570 53.686 52.037 0.132 0.000 0.697 59 A CB -0.704 18.491 19.000 0.326 0.000 0.827 59 A HN 1.727 nan 8.150 nan 0.000 0.457 60 G N -0.653 107.836 108.800 -0.518 0.000 2.556 60 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.283 60 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.283 60 G C 0.726 175.354 174.900 -0.452 0.000 1.177 60 G CA 1.521 46.172 45.100 -0.748 0.000 0.978 60 G HN 1.234 nan 8.290 nan 0.000 0.554 61 T N -0.710 113.771 114.554 -0.121 0.000 3.132 61 T HA 0.484 4.834 4.350 -0.000 0.000 0.274 61 T C 0.966 175.718 174.700 0.086 0.000 1.011 61 T CA 0.362 62.483 62.100 0.035 0.000 0.899 61 T CB 0.219 69.145 68.868 0.096 0.000 1.089 61 T HN 0.734 nan 8.240 nan 0.000 0.543 62 R N 2.501 123.071 120.500 0.117 0.000 2.817 62 R HA 0.309 4.649 4.340 -0.000 0.000 0.264 62 R C 0.708 177.205 176.300 0.328 0.000 1.009 62 R CA 0.314 56.523 56.100 0.182 0.000 1.133 62 R CB 0.084 30.493 30.300 0.182 0.000 1.013 62 R HN 0.448 nan 8.270 nan 0.000 0.453 63 T N -1.041 113.645 114.554 0.221 0.000 2.874 63 T HA 0.468 4.818 4.350 -0.000 0.000 0.281 63 T C 0.351 175.049 174.700 -0.003 0.000 0.994 63 T CA -0.845 61.384 62.100 0.215 0.000 1.015 63 T CB 1.016 69.930 68.868 0.077 0.000 1.028 63 T HN 0.480 nan 8.240 nan 0.000 0.523 64 I N 0.974 121.346 120.570 -0.330 0.000 2.377 64 I HA 0.586 4.756 4.170 -0.000 0.000 0.293 64 I C 0.272 176.176 176.117 -0.356 0.000 0.987 64 I CA -1.200 59.702 61.300 -0.664 0.000 1.185 64 I CB 1.155 38.289 38.000 -1.444 0.000 1.341 64 I HN 0.974 nan 8.210 nan 0.000 0.455 65 A N 5.667 128.320 122.820 -0.279 0.000 2.488 65 A HA 0.517 4.837 4.320 -0.000 0.000 0.249 65 A C 0.004 177.480 177.584 -0.181 0.000 1.083 65 A CA 0.286 52.214 52.037 -0.180 0.000 0.768 65 A CB 0.096 19.009 19.000 -0.144 0.000 1.017 65 A HN 0.807 nan 8.150 nan 0.000 0.496 66 S N 1.895 117.516 115.700 -0.130 0.000 2.697 66 S HA 0.744 5.214 4.470 -0.000 0.000 0.289 66 S C -2.439 172.115 174.600 -0.077 0.000 1.149 66 S CA -0.841 57.292 58.200 -0.110 0.000 0.850 66 S CB 1.748 64.885 63.200 -0.105 0.000 1.151 66 S HN 0.368 nan 8.310 nan 0.000 0.491 67 P HA 0.054 nan 4.420 nan 0.000 0.230 67 P C 0.294 177.570 177.300 -0.041 0.000 1.158 67 P CA 0.896 63.968 63.100 -0.048 0.000 0.769 67 P CB -0.074 31.601 31.700 -0.042 0.000 0.807 68 K N -0.332 120.042 120.400 -0.043 0.000 2.414 68 K HA 0.390 4.710 4.320 -0.000 0.000 0.204 68 K C 0.862 177.441 176.600 -0.035 0.000 1.026 68 K CA 0.185 56.451 56.287 -0.034 0.000 1.108 68 K CB 0.732 33.213 32.500 -0.030 0.000 0.855 68 K HN 0.131 nan 8.250 nan 0.000 0.517 69 G N 1.994 110.768 108.800 -0.043 0.000 2.549 69 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.404 69 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.404 69 G C -3.073 171.796 174.900 -0.052 0.000 1.292 69 G CA -1.294 43.781 45.100 -0.042 0.000 0.935 69 G HN -0.129 nan 8.290 nan 0.000 0.512 70 P HA 0.448 nan 4.420 nan 0.000 0.269 70 P C -0.260 177.020 177.300 -0.034 0.000 1.209 70 P CA -0.279 62.792 63.100 -0.048 0.000 0.776 70 P CB 1.207 32.893 31.700 -0.024 0.000 0.876 71 V N 4.938 124.828 119.914 -0.041 0.000 2.487 71 V HA 0.308 4.428 4.120 -0.000 0.000 0.298 71 V C 0.496 176.659 176.094 0.116 0.000 1.028 71 V CA -0.650 61.654 62.300 0.006 0.000 0.860 71 V CB 1.323 33.129 31.823 -0.028 0.000 0.991 71 V HN 0.420 nan 8.190 nan 0.000 0.427 72 I N 3.598 124.230 120.570 0.104 0.000 2.696 72 I HA 0.124 4.294 4.170 -0.000 0.000 0.284 72 I C 0.867 177.081 176.117 0.162 0.000 1.129 72 I CA -0.069 61.305 61.300 0.124 0.000 1.410 72 I CB 0.478 38.502 38.000 0.040 0.000 1.399 72 I HN 0.620 nan 8.210 nan 0.000 0.579 73 Q N 4.575 124.424 119.800 0.081 0.000 2.361 73 Q HA 0.079 4.419 4.340 -0.000 0.000 0.276 73 Q C 0.577 176.427 176.000 -0.249 0.000 1.022 73 Q CA 0.209 55.889 55.803 -0.204 0.000 0.898 73 Q CB 1.020 29.544 28.738 -0.357 0.000 1.246 73 Q HN 0.645 nan 8.270 nan 0.000 0.410 74 M N 0.955 120.303 119.600 -0.420 0.000 2.287 74 M HA 0.010 4.490 4.480 -0.000 0.000 0.266 74 M C -0.473 175.287 176.300 -0.899 0.000 1.079 74 M CA 1.205 56.083 55.300 -0.703 0.000 1.146 74 M CB 0.524 32.527 32.600 -0.995 0.000 1.374 74 M HN 0.523 nan 8.290 nan 0.000 0.435 75 Y N -1.019 119.137 120.300 -0.240 0.000 2.492 75 Y HA 0.445 4.995 4.550 0.000 0.000 0.346 75 Y C -0.549 175.286 175.900 -0.108 0.000 0.997 75 Y CA -1.336 56.689 58.100 -0.124 0.000 1.025 75 Y CB 1.659 40.086 38.460 -0.055 0.000 1.263 75 Y HN -0.238 nan 8.280 nan 0.000 0.454 76 T N 2.507 117.132 114.554 0.119 0.000 2.991 76 T HA 0.345 4.695 4.350 -0.000 0.000 0.303 76 T C -1.388 173.335 174.700 0.038 0.000 1.015 76 T CA -0.970 61.176 62.100 0.077 0.000 1.007 76 T CB 1.179 70.082 68.868 0.059 0.000 1.034 76 T HN 0.534 nan 8.240 nan 0.000 0.446 77 N N 2.868 121.553 118.700 -0.024 0.000 2.685 77 N HA 0.162 4.902 4.740 -0.000 0.000 0.252 77 N C 0.866 176.214 175.510 -0.270 0.000 1.261 77 N CA -0.320 52.669 53.050 -0.101 0.000 0.768 77 N CB 1.042 39.520 38.487 -0.016 0.000 1.304 77 N HN 0.300 nan 8.380 nan 0.000 0.536 78 V N 1.507 121.118 119.914 -0.504 0.000 2.380 78 V HA -0.234 3.886 4.120 -0.000 0.000 0.251 78 V C 1.654 177.559 176.094 -0.316 0.000 1.063 78 V CA 1.837 63.704 62.300 -0.721 0.000 1.055 78 V CB -0.156 31.296 31.823 -0.620 0.000 0.657 78 V HN 0.577 nan 8.190 nan 0.000 0.455 79 D N -0.543 119.738 120.400 -0.197 0.000 2.117 79 D HA -0.169 4.471 4.640 -0.000 0.000 0.198 79 D C 2.224 178.470 176.300 -0.090 0.000 0.982 79 D CA 1.197 55.127 54.000 -0.116 0.000 0.828 79 D CB -0.059 40.687 40.800 -0.090 0.000 0.967 79 D HN 0.380 nan 8.370 nan 0.000 0.464 80 Q N 0.375 120.122 119.800 -0.087 0.000 2.435 80 Q HA -0.053 4.287 4.340 -0.000 0.000 0.207 80 Q C -0.300 175.676 176.000 -0.040 0.000 0.956 80 Q CA 0.426 56.189 55.803 -0.067 0.000 0.917 80 Q CB 0.014 28.712 28.738 -0.068 0.000 0.997 80 Q HN 0.104 nan 8.270 nan 0.000 0.497 81 D N -1.376 119.002 120.400 -0.037 0.000 2.835 81 D HA -0.183 4.457 4.640 -0.000 0.000 0.230 81 D C -1.391 174.961 176.300 0.086 0.000 1.130 81 D CA 0.463 54.494 54.000 0.052 0.000 0.738 81 D CB -1.096 39.757 40.800 0.089 0.000 1.090 81 D HN 0.247 nan 8.370 nan 0.000 0.433 82 L N -0.651 120.627 121.223 0.092 0.000 2.354 82 L HA 0.818 5.158 4.340 -0.000 0.000 0.264 82 L C 0.067 177.077 176.870 0.233 0.000 1.008 82 L CA -1.140 53.800 54.840 0.168 0.000 0.819 82 L CB 2.193 44.338 42.059 0.143 0.000 1.339 82 L HN 0.033 nan 8.230 nan 0.000 0.420 83 V N -1.138 118.899 119.914 0.206 0.000 3.012 83 V HA 1.033 5.153 4.120 -0.000 0.000 0.307 83 V C -0.741 175.213 176.094 -0.233 0.000 1.166 83 V CA -0.302 61.965 62.300 -0.054 0.000 0.974 83 V CB 1.863 33.513 31.823 -0.288 0.000 1.040 83 V HN 0.785 nan 8.190 nan 0.000 0.428 84 G N 2.779 111.244 108.800 -0.558 0.000 2.731 84 G HA2 0.666 4.626 3.960 -0.000 0.000 0.298 84 G HA3 0.666 4.626 3.960 -0.000 0.000 0.298 84 G C -1.588 172.915 174.900 -0.662 0.000 1.424 84 G CA -0.579 44.039 45.100 -0.803 0.000 1.029 84 G HN 0.769 nan 8.290 nan 0.000 0.518 85 W N 0.493 121.622 121.300 -0.286 0.000 2.820 85 W HA 0.433 5.093 4.660 -0.000 0.000 0.350 85 W C -2.424 173.967 176.519 -0.213 0.000 1.116 85 W CA -2.046 55.172 57.345 -0.212 0.000 1.146 85 W CB 1.945 31.327 29.460 -0.130 0.000 1.433 85 W HN 0.274 nan 8.180 nan 0.000 0.561 86 P HA 0.070 nan 4.420 nan 0.000 0.268 86 P C -0.218 177.102 177.300 0.032 0.000 1.204 86 P CA 0.316 63.422 63.100 0.010 0.000 0.768 86 P CB 0.414 32.112 31.700 -0.003 0.000 0.842 87 A N 5.663 128.494 122.820 0.019 0.000 2.540 87 A HA 0.257 4.577 4.320 -0.000 0.000 0.239 87 A C -1.938 175.645 177.584 -0.003 0.000 1.061 87 A CA -0.716 51.333 52.037 0.020 0.000 0.758 87 A CB -1.282 17.734 19.000 0.027 0.000 0.991 87 A HN 0.424 nan 8.150 nan 0.000 0.502 88 P HA 0.081 nan 4.420 nan 0.000 0.269 88 P C -0.454 176.829 177.300 -0.028 0.000 1.209 88 P CA -0.055 63.019 63.100 -0.043 0.000 0.776 88 P CB 0.417 32.077 31.700 -0.066 0.000 0.876 89 Q N 1.643 121.425 119.800 -0.029 0.000 2.289 89 Q HA 0.274 4.614 4.340 -0.000 0.000 0.273 89 Q C 1.394 177.381 176.000 -0.022 0.000 1.029 89 Q CA 1.314 57.105 55.803 -0.020 0.000 0.896 89 Q CB 0.266 28.991 28.738 -0.020 0.000 1.182 89 Q HN 0.897 nan 8.270 nan 0.000 0.385 90 G N 1.857 110.648 108.800 -0.015 0.000 2.278 90 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.210 90 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.210 90 G C 0.318 175.208 174.900 -0.015 0.000 1.000 90 G CA 0.147 45.238 45.100 -0.015 0.000 0.635 90 G HN 0.725 nan 8.290 nan 0.000 0.495 91 S N 0.121 115.812 115.700 -0.016 0.000 2.624 91 S HA 0.775 5.245 4.470 -0.000 0.000 0.263 91 S C 0.119 174.714 174.600 -0.008 0.000 1.287 91 S CA -0.174 58.017 58.200 -0.015 0.000 0.990 91 S CB 1.768 64.961 63.200 -0.011 0.000 0.950 91 S HN 0.577 nan 8.310 nan 0.000 0.561 92 R N 0.360 120.854 120.500 -0.010 0.000 2.599 92 R HA 0.560 4.900 4.340 -0.000 0.000 0.295 92 R C -0.832 175.467 176.300 -0.000 0.000 0.963 92 R CA -0.456 55.639 56.100 -0.007 0.000 0.883 92 R CB 2.174 32.463 30.300 -0.018 0.000 1.171 92 R HN 0.672 nan 8.270 nan 0.000 0.450 93 S N 2.402 118.107 115.700 0.008 0.000 2.578 93 S HA 0.469 4.939 4.470 -0.000 0.000 0.283 93 S C -0.020 174.577 174.600 -0.006 0.000 1.195 93 S CA -0.713 57.500 58.200 0.022 0.000 1.050 93 S CB 0.923 64.151 63.200 0.047 0.000 1.012 93 S HN 0.304 nan 8.310 nan 0.000 0.511 94 L N 1.985 123.206 121.223 -0.003 0.000 2.416 94 L HA 0.542 4.881 4.340 -0.000 0.000 0.262 94 L C 0.618 177.465 176.870 -0.039 0.000 1.093 94 L CA -0.618 54.186 54.840 -0.061 0.000 0.801 94 L CB 1.074 43.105 42.059 -0.046 0.000 1.191 94 L HN 0.673 nan 8.230 nan 0.000 0.459 95 T N -1.385 113.108 114.554 -0.101 0.000 2.885 95 T HA 0.539 4.889 4.350 -0.000 0.000 0.285 95 T C -2.695 172.049 174.700 0.073 0.000 1.019 95 T CA -2.341 59.762 62.100 0.004 0.000 1.010 95 T CB 1.719 70.611 68.868 0.041 0.000 1.022 95 T HN 0.181 nan 8.240 nan 0.000 0.466 96 P HA 0.168 nan 4.420 nan 0.000 0.268 96 P C 0.108 177.502 177.300 0.157 0.000 1.208 96 P CA -0.635 62.519 63.100 0.090 0.000 0.777 96 P CB 0.281 32.006 31.700 0.042 0.000 0.875 97 C N 2.720 122.086 119.300 0.111 0.000 2.644 97 C HA 0.317 4.777 4.460 -0.000 0.000 0.417 97 C C 0.826 175.817 174.990 0.003 0.000 1.304 97 C CA 0.694 59.750 59.018 0.063 0.000 2.035 97 C CB -1.183 26.580 27.740 0.039 0.000 2.673 97 C HN 0.733 nan 8.230 nan 0.000 0.602 98 T N 1.109 115.627 114.554 -0.059 0.000 3.866 98 T HA 0.259 4.609 4.350 -0.000 0.000 0.241 98 T C 0.032 174.694 174.700 -0.064 0.000 1.017 98 T CA -0.009 62.062 62.100 -0.050 0.000 1.300 98 T CB -0.776 68.065 68.868 -0.046 0.000 0.968 98 T HN 1.061 nan 8.240 nan 0.000 0.595 99 C N -1.727 117.542 119.300 -0.053 0.000 4.015 99 C HA 0.715 5.175 4.460 -0.000 0.000 0.323 99 C C 1.807 176.783 174.990 -0.024 0.000 1.724 99 C CA -0.090 58.901 59.018 -0.045 0.000 1.828 99 C CB -0.785 26.919 27.740 -0.060 0.000 3.083 99 C HN 1.074 nan 8.230 nan 0.000 0.640 100 G N 2.421 111.211 108.800 -0.016 0.000 2.390 100 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.299 100 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.299 100 G C 0.080 174.977 174.900 -0.005 0.000 1.002 100 G CA 0.948 46.045 45.100 -0.006 0.000 0.979 100 G HN 1.173 nan 8.290 nan 0.000 0.513 101 S N -1.202 114.493 115.700 -0.009 0.000 2.592 101 S HA 0.585 5.055 4.470 -0.000 0.000 0.271 101 S C 1.397 175.986 174.600 -0.018 0.000 1.326 101 S CA 0.424 58.619 58.200 -0.010 0.000 1.024 101 S CB 1.112 64.310 63.200 -0.004 0.000 0.921 101 S HN 0.457 nan 8.310 nan 0.000 0.527 102 S N 1.989 117.675 115.700 -0.023 0.000 2.578 102 S HA 0.231 4.701 4.470 -0.000 0.000 0.231 102 S C -0.794 173.761 174.600 -0.074 0.000 0.994 102 S CA -0.405 57.777 58.200 -0.029 0.000 0.956 102 S CB 0.086 63.280 63.200 -0.010 0.000 0.870 102 S HN 0.680 nan 8.310 nan 0.000 0.494 103 D N 2.482 122.817 120.400 -0.109 0.000 2.454 103 D HA 0.361 5.001 4.640 -0.000 0.000 0.225 103 D C -0.419 175.637 176.300 -0.408 0.000 1.081 103 D CA -0.059 53.805 54.000 -0.227 0.000 0.864 103 D CB 1.116 41.834 40.800 -0.137 0.000 1.040 103 D HN 0.240 nan 8.370 nan 0.000 0.517 104 L N 1.289 122.218 121.223 -0.490 0.000 2.358 104 L HA 0.516 4.856 4.340 -0.000 0.000 0.268 104 L C -0.773 175.610 176.870 -0.812 0.000 1.032 104 L CA -1.062 53.481 54.840 -0.494 0.000 0.805 104 L CB 0.925 42.788 42.059 -0.326 0.000 1.253 104 L HN 0.194 nan 8.230 nan 0.000 0.452 105 Y N 1.217 121.474 120.300 -0.072 0.000 2.322 105 Y HA 0.389 4.939 4.550 -0.000 0.000 0.324 105 Y C -0.490 175.364 175.900 -0.076 0.000 1.027 105 Y CA -0.673 57.394 58.100 -0.055 0.000 1.179 105 Y CB 1.766 40.209 38.460 -0.030 0.000 1.136 105 Y HN 0.275 nan 8.280 nan 0.000 0.449 106 L N 4.700 125.929 121.223 0.010 0.000 2.319 106 L HA 0.550 4.890 4.340 -0.000 0.000 0.280 106 L C -0.809 176.049 176.870 -0.021 0.000 1.099 106 L CA -0.250 54.554 54.840 -0.059 0.000 0.828 106 L CB 0.575 42.531 42.059 -0.172 0.000 1.150 106 L HN 0.411 nan 8.230 nan 0.000 0.442 107 V N 4.930 124.832 119.914 -0.020 0.000 2.383 107 V HA 0.394 4.514 4.120 -0.000 0.000 0.275 107 V C 0.696 176.761 176.094 -0.047 0.000 1.036 107 V CA -0.191 62.103 62.300 -0.009 0.000 0.889 107 V CB 0.986 32.808 31.823 -0.002 0.000 0.985 107 V HN 0.955 nan 8.190 nan 0.000 0.459 108 T N 2.314 116.834 114.554 -0.057 0.000 2.881 108 T HA 0.325 4.675 4.350 -0.000 0.000 0.278 108 T C 1.175 175.791 174.700 -0.140 0.000 0.982 108 T CA -0.477 61.543 62.100 -0.134 0.000 0.989 108 T CB 0.878 69.619 68.868 -0.211 0.000 1.058 108 T HN 0.734 nan 8.240 nan 0.000 0.529 109 R N -0.193 120.143 120.500 -0.274 0.000 2.293 109 R HA -0.046 4.294 4.340 -0.000 0.000 0.219 109 R C 1.089 177.173 176.300 -0.361 0.000 1.091 109 R CA 1.196 57.108 56.100 -0.313 0.000 1.004 109 R CB -0.619 29.473 30.300 -0.347 0.000 0.865 109 R HN 0.717 nan 8.270 nan 0.000 0.469 110 H N 0.285 119.369 119.070 0.024 0.000 2.529 110 H HA 0.352 4.908 4.556 -0.000 0.000 0.277 110 H C 0.740 176.114 175.328 0.077 0.000 1.004 110 H CA 0.306 56.398 56.048 0.073 0.000 1.167 110 H CB 0.856 30.704 29.762 0.143 0.000 1.445 110 H HN 0.395 nan 8.280 nan 0.000 0.554 111 A N 1.218 124.094 122.820 0.093 0.000 2.996 111 A HA -0.175 4.145 4.320 -0.000 0.000 0.257 111 A C -0.583 177.068 177.584 0.112 0.000 1.394 111 A CA 0.720 52.804 52.037 0.079 0.000 0.820 111 A CB -1.850 17.202 19.000 0.088 0.000 1.054 111 A HN 0.362 nan 8.150 nan 0.000 0.619 112 D N -0.221 120.271 120.400 0.152 0.000 2.163 112 D HA 0.493 5.133 4.640 -0.000 0.000 0.248 112 D C 0.185 176.559 176.300 0.124 0.000 1.035 112 D CA 0.476 54.578 54.000 0.169 0.000 0.872 112 D CB 2.066 43.050 40.800 0.306 0.000 1.183 112 D HN 0.913 nan 8.370 nan 0.000 0.445 113 V N 2.058 122.031 119.914 0.097 0.000 2.384 113 V HA 0.559 4.679 4.120 -0.000 0.000 0.287 113 V C -0.259 175.912 176.094 0.128 0.000 1.020 113 V CA -0.662 61.692 62.300 0.090 0.000 0.850 113 V CB 0.767 32.619 31.823 0.048 0.000 0.987 113 V HN 0.473 nan 8.190 nan 0.000 0.436 114 I N 4.742 125.395 120.570 0.139 0.000 2.441 114 I HA 0.738 4.908 4.170 -0.000 0.000 0.295 114 I C -2.610 173.596 176.117 0.148 0.000 0.994 114 I CA -2.586 58.800 61.300 0.142 0.000 1.144 114 I CB 2.356 40.433 38.000 0.128 0.000 1.314 114 I HN 0.405 nan 8.210 nan 0.000 0.445 115 P HA 0.172 nan 4.420 nan 0.000 0.276 115 P C -0.673 176.582 177.300 -0.075 0.000 1.230 115 P CA -0.038 63.081 63.100 0.031 0.000 0.776 115 P CB 1.850 33.624 31.700 0.124 0.000 0.888 116 V N 2.209 122.007 119.914 -0.193 0.000 2.760 116 V HA 0.615 4.735 4.120 -0.000 0.000 0.309 116 V C -0.753 175.252 176.094 -0.148 0.000 1.077 116 V CA -1.029 61.200 62.300 -0.120 0.000 0.910 116 V CB 2.536 34.309 31.823 -0.083 0.000 1.008 116 V HN 0.338 nan 8.190 nan 0.000 0.424 117 R N 3.060 123.517 120.500 -0.071 0.000 2.229 117 R HA 0.469 4.809 4.340 -0.000 0.000 0.328 117 R C -0.055 176.243 176.300 -0.004 0.000 1.009 117 R CA -0.760 55.307 56.100 -0.056 0.000 0.864 117 R CB 1.206 31.487 30.300 -0.031 0.000 1.085 117 R HN 0.998 nan 8.270 nan 0.000 0.453 118 R N 2.673 123.174 120.500 0.002 0.000 2.538 118 R HA -0.012 4.328 4.340 -0.000 0.000 0.282 118 R C 0.111 176.445 176.300 0.057 0.000 1.009 118 R CA 0.652 56.796 56.100 0.074 0.000 1.063 118 R CB 0.509 30.850 30.300 0.068 0.000 0.945 118 R HN 0.409 nan 8.270 nan 0.000 0.414 119 R N 2.788 123.331 120.500 0.071 0.000 2.616 119 R HA 0.325 4.665 4.340 -0.000 0.000 0.427 119 R C -0.319 175.990 176.300 0.016 0.000 1.030 119 R CA 0.249 56.370 56.100 0.034 0.000 1.133 119 R CB 1.105 31.422 30.300 0.028 0.000 1.444 119 R HN 0.865 nan 8.270 nan 0.000 0.578 120 G N -0.118 108.695 108.800 0.021 0.000 2.336 120 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.300 120 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.300 120 G C -0.657 174.225 174.900 -0.030 0.000 1.375 120 G CA -0.671 44.418 45.100 -0.019 0.000 0.885 120 G HN -0.070 nan 8.290 nan 0.000 0.599 121 D N -0.794 119.565 120.400 -0.068 0.000 2.263 121 D HA 0.007 4.647 4.640 -0.000 0.000 0.208 121 D C 2.167 178.282 176.300 -0.309 0.000 0.971 121 D CA 2.149 56.103 54.000 -0.078 0.000 0.867 121 D CB 0.255 41.016 40.800 -0.065 0.000 0.929 121 D HN 0.558 nan 8.370 nan 0.000 0.492 122 S N -1.625 113.782 115.700 -0.487 0.000 2.855 122 S HA 0.335 4.805 4.470 -0.000 0.000 0.249 122 S C 0.269 174.316 174.600 -0.922 0.000 1.033 122 S CA -0.823 56.795 58.200 -0.970 0.000 1.038 122 S CB 0.742 63.629 63.200 -0.521 0.000 0.960 122 S HN 0.056 nan 8.310 nan 0.000 0.548 123 R N -0.470 119.730 120.500 -0.501 0.000 2.680 123 R HA 0.672 5.012 4.340 -0.000 0.000 0.269 123 R C -1.058 175.365 176.300 0.205 0.000 1.026 123 R CA -0.242 55.813 56.100 -0.075 0.000 0.889 123 R CB 1.542 31.808 30.300 -0.057 0.000 1.241 123 R HN 0.323 nan 8.270 nan 0.000 0.463 124 G N 0.508 109.453 108.800 0.242 0.000 2.704 124 G HA2 0.448 4.408 3.960 -0.000 0.000 0.293 124 G HA3 0.448 4.408 3.960 -0.000 0.000 0.293 124 G C -1.592 173.370 174.900 0.105 0.000 1.421 124 G CA -0.674 44.531 45.100 0.175 0.000 0.870 124 G HN 0.579 nan 8.290 nan 0.000 0.492 125 S N 0.225 115.958 115.700 0.054 0.000 2.472 125 S HA 0.678 5.148 4.470 -0.000 0.000 0.303 125 S C -0.130 174.482 174.600 0.019 0.000 1.099 125 S CA -0.805 57.419 58.200 0.040 0.000 1.077 125 S CB 1.640 64.858 63.200 0.030 0.000 1.031 125 S HN 0.604 nan 8.310 nan 0.000 0.487 126 L N 3.131 124.369 121.223 0.025 0.000 2.410 126 L HA 0.175 4.515 4.340 -0.000 0.000 0.273 126 L C 1.236 178.116 176.870 0.016 0.000 1.144 126 L CA -0.472 54.379 54.840 0.017 0.000 0.863 126 L CB 0.125 42.203 42.059 0.031 0.000 1.140 126 L HN 0.737 nan 8.230 nan 0.000 0.463 127 L N 2.051 123.280 121.223 0.011 0.000 2.376 127 L HA -0.041 4.299 4.340 -0.000 0.000 0.219 127 L C 0.424 177.305 176.870 0.020 0.000 1.133 127 L CA 0.663 55.511 54.840 0.013 0.000 0.816 127 L CB -0.364 41.704 42.059 0.014 0.000 0.933 127 L HN 0.716 nan 8.230 nan 0.000 0.449 128 S N -1.416 114.299 115.700 0.025 0.000 2.620 128 S HA 0.453 4.923 4.470 -0.000 0.000 0.244 128 S C -2.563 172.055 174.600 0.030 0.000 1.192 128 S CA -1.260 56.953 58.200 0.022 0.000 1.148 128 S CB 1.267 64.478 63.200 0.018 0.000 1.106 128 S HN -0.176 nan 8.310 nan 0.000 0.474 129 P HA 0.251 nan 4.420 nan 0.000 0.268 129 P C -0.275 177.054 177.300 0.048 0.000 1.208 129 P CA -0.209 62.917 63.100 0.044 0.000 0.777 129 P CB 0.483 32.205 31.700 0.037 0.000 0.875 130 R N 1.908 122.458 120.500 0.083 0.000 2.836 130 R HA 0.532 4.872 4.340 -0.000 0.000 0.269 130 R C -2.795 173.580 176.300 0.124 0.000 1.010 130 R CA -2.345 53.816 56.100 0.101 0.000 0.930 130 R CB 0.146 30.587 30.300 0.235 0.000 1.218 130 R HN 0.211 nan 8.270 nan 0.000 0.473 131 P HA 0.094 nan 4.420 nan 0.000 0.269 131 P C 0.915 178.312 177.300 0.162 0.000 1.209 131 P CA -0.260 62.910 63.100 0.116 0.000 0.776 131 P CB 0.490 32.249 31.700 0.098 0.000 0.876 132 I N 3.026 123.672 120.570 0.126 0.000 2.335 132 I HA -0.265 3.905 4.170 -0.000 0.000 0.251 132 I C 1.855 178.058 176.117 0.144 0.000 1.129 132 I CA 1.946 63.325 61.300 0.132 0.000 1.402 132 I CB -0.707 37.355 38.000 0.103 0.000 1.069 132 I HN 0.338 nan 8.210 nan 0.000 0.424 133 S N -0.654 115.131 115.700 0.142 0.000 2.419 133 S HA -0.271 4.199 4.470 -0.000 0.000 0.233 133 S C 2.140 176.861 174.600 0.202 0.000 1.016 133 S CA 1.165 59.453 58.200 0.147 0.000 0.974 133 S CB -1.123 62.149 63.200 0.120 0.000 0.786 133 S HN 0.621 nan 8.310 nan 0.000 0.492 134 Y N 1.337 121.694 120.300 0.095 0.000 2.395 134 Y HA 0.314 4.864 4.550 -0.000 0.000 0.293 134 Y C 1.646 177.653 175.900 0.179 0.000 1.123 134 Y CA 0.368 58.534 58.100 0.110 0.000 1.227 134 Y CB -0.268 38.222 38.460 0.050 0.000 1.012 134 Y HN 0.238 nan 8.280 nan 0.000 0.552 135 L N 0.596 121.784 121.223 -0.058 0.000 2.529 135 L HA 0.119 4.459 4.340 -0.000 0.000 0.223 135 L C 0.658 177.595 176.870 0.110 0.000 1.113 135 L CA 0.523 55.301 54.840 -0.103 0.000 0.861 135 L CB -0.611 41.452 42.059 0.006 0.000 1.012 135 L HN -0.083 nan 8.230 nan 0.000 0.461 136 K N -0.228 120.252 120.400 0.132 0.000 2.448 136 K HA 0.329 4.649 4.320 -0.000 0.000 0.278 136 K C 1.128 177.806 176.600 0.130 0.000 1.009 136 K CA 0.745 57.123 56.287 0.152 0.000 0.995 136 K CB 0.133 32.713 32.500 0.133 0.000 0.917 136 K HN 0.244 nan 8.250 nan 0.000 0.481 137 G N 1.433 110.324 108.800 0.151 0.000 2.194 137 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.236 137 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.236 137 G C 0.716 175.696 174.900 0.133 0.000 0.987 137 G CA 0.291 45.469 45.100 0.131 0.000 0.635 137 G HN 0.540 nan 8.290 nan 0.000 0.520 138 S N 0.567 116.384 115.700 0.195 0.000 2.556 138 S HA 0.375 4.845 4.470 -0.000 0.000 0.216 138 S C 1.160 176.028 174.600 0.448 0.000 0.970 138 S CA 0.500 58.850 58.200 0.251 0.000 0.912 138 S CB 0.384 63.665 63.200 0.134 0.000 0.790 138 S HN 0.559 nan 8.310 nan 0.000 0.504 139 S N 1.266 117.146 115.700 0.299 0.000 2.546 139 S HA 0.396 4.866 4.470 -0.000 0.000 0.290 139 S C 1.398 176.103 174.600 0.175 0.000 1.290 139 S CA 0.619 58.866 58.200 0.078 0.000 1.069 139 S CB 0.622 63.789 63.200 -0.054 0.000 0.846 139 S HN 0.696 nan 8.310 nan 0.000 0.495 140 G N 2.341 111.224 108.800 0.140 0.000 2.194 140 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.236 140 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.236 140 G C 0.380 175.396 174.900 0.193 0.000 0.987 140 G CA -0.259 44.948 45.100 0.180 0.000 0.635 140 G HN 1.103 nan 8.290 nan 0.000 0.520 141 G N 0.727 109.660 108.800 0.221 0.000 2.606 141 G HA2 0.603 4.563 3.960 -0.000 0.000 0.252 141 G HA3 0.603 4.563 3.960 -0.000 0.000 0.252 141 G C -1.874 173.104 174.900 0.130 0.000 1.206 141 G CA -0.300 44.894 45.100 0.158 0.000 0.861 141 G HN 0.322 nan 8.290 nan 0.000 0.561 142 P HA 0.350 nan 4.420 nan 0.000 0.284 142 P C -1.025 176.267 177.300 -0.013 0.000 1.258 142 P CA -0.576 62.542 63.100 0.031 0.000 0.824 142 P CB 1.935 33.647 31.700 0.020 0.000 1.038 143 L N 2.712 123.889 121.223 -0.077 0.000 2.294 143 L HA 0.335 4.675 4.340 -0.000 0.000 0.283 143 L C -0.191 176.610 176.870 -0.115 0.000 1.015 143 L CA -0.626 54.116 54.840 -0.164 0.000 0.831 143 L CB 1.097 42.907 42.059 -0.414 0.000 1.217 143 L HN 0.214 nan 8.230 nan 0.000 0.420 144 L N 3.242 124.451 121.223 -0.024 0.000 2.334 144 L HA 0.548 4.888 4.340 -0.000 0.000 0.275 144 L C 0.249 177.176 176.870 0.094 0.000 1.036 144 L CA -0.431 54.439 54.840 0.050 0.000 0.807 144 L CB 1.437 43.554 42.059 0.098 0.000 1.231 144 L HN 0.730 nan 8.230 nan 0.000 0.438 145 C N 1.211 120.575 119.300 0.106 0.000 2.396 145 C HA 0.511 4.971 4.460 -0.000 0.000 0.359 145 C C -1.160 173.967 174.990 0.229 0.000 1.307 145 C CA -1.314 57.769 59.018 0.108 0.000 2.392 145 C CB 0.608 28.383 27.740 0.058 0.000 2.245 145 C HN 0.773 nan 8.230 nan 0.000 0.615 146 P HA -0.019 nan 4.420 nan 0.000 0.222 146 P C 1.146 178.513 177.300 0.113 0.000 1.142 146 P CA 2.418 65.655 63.100 0.228 0.000 0.788 146 P CB -0.094 31.715 31.700 0.182 0.000 0.767 147 A N -1.333 121.559 122.820 0.119 0.000 2.275 147 A HA 0.483 4.803 4.320 -0.000 0.000 0.212 147 A C 1.534 179.292 177.584 0.291 0.000 1.201 147 A CA 0.623 52.745 52.037 0.142 0.000 0.843 147 A CB -0.906 18.108 19.000 0.022 0.000 0.873 147 A HN 0.218 nan 8.150 nan 0.000 0.492 148 G N -0.586 108.349 108.800 0.226 0.000 2.142 148 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.225 148 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.225 148 G C -0.150 174.784 174.900 0.056 0.000 1.015 148 G CA 0.181 45.356 45.100 0.125 0.000 0.716 148 G HN 0.723 nan 8.290 nan 0.000 0.508 149 H N -0.194 118.887 119.070 0.019 0.000 2.472 149 H HA 0.604 5.160 4.556 -0.000 0.000 0.338 149 H C 0.620 175.947 175.328 -0.001 0.000 1.133 149 H CA -0.263 55.791 56.048 0.010 0.000 1.216 149 H CB 1.889 31.657 29.762 0.009 0.000 1.497 149 H HN 0.488 nan 8.280 nan 0.000 0.500 150 A N 2.675 125.531 122.820 0.060 0.000 2.491 150 A HA 0.167 4.487 4.320 -0.000 0.000 0.261 150 A C 0.926 178.513 177.584 0.006 0.000 1.101 150 A CA -0.229 51.818 52.037 0.016 0.000 0.772 150 A CB 0.014 19.015 19.000 0.001 0.000 1.043 150 A HN 0.558 nan 8.150 nan 0.000 0.501 151 V N 2.682 122.568 119.914 -0.047 0.000 3.085 151 V HA 0.406 4.526 4.120 -0.000 0.000 0.245 151 V C 1.290 177.332 176.094 -0.087 0.000 1.114 151 V CA 1.305 63.560 62.300 -0.074 0.000 1.108 151 V CB -0.185 31.549 31.823 -0.147 0.000 0.798 151 V HN 1.203 nan 8.190 nan 0.000 0.471 152 G N -0.541 108.167 108.800 -0.153 0.000 2.495 152 G HA2 0.548 4.508 3.960 -0.000 0.000 0.294 152 G HA3 0.548 4.508 3.960 -0.000 0.000 0.294 152 G C -2.501 172.389 174.900 -0.017 0.000 1.397 152 G CA -0.529 44.548 45.100 -0.038 0.000 0.790 152 G HN -0.098 nan 8.290 nan 0.000 0.486 153 L N 0.783 122.071 121.223 0.107 0.000 2.325 153 L HA 0.548 4.888 4.340 -0.000 0.000 0.281 153 L C -0.157 176.859 176.870 0.245 0.000 1.004 153 L CA -1.002 53.916 54.840 0.131 0.000 0.823 153 L CB 1.219 43.330 42.059 0.087 0.000 1.236 153 L HN 0.541 nan 8.230 nan 0.000 0.415 154 F N 3.787 123.790 119.950 0.087 0.000 2.623 154 F HA 0.051 4.578 4.527 -0.000 0.000 0.383 154 F C 1.214 177.095 175.800 0.135 0.000 1.077 154 F CA 0.812 58.885 58.000 0.121 0.000 1.268 154 F CB 0.375 39.418 39.000 0.071 0.000 1.053 154 F HN 0.664 nan 8.300 nan 0.000 0.571 155 R N 3.228 123.550 120.500 -0.296 0.000 2.302 155 R HA 0.603 4.943 4.340 -0.000 0.000 0.187 155 R C -0.761 175.276 176.300 -0.439 0.000 0.904 155 R CA 0.535 56.471 56.100 -0.275 0.000 1.105 155 R CB 0.492 30.783 30.300 -0.016 0.000 1.239 155 R HN 0.704 nan 8.270 nan 0.000 0.620 156 A N 0.162 122.743 122.820 -0.398 0.000 2.587 156 A HA 0.782 5.102 4.320 -0.000 0.000 0.293 156 A C -1.720 175.896 177.584 0.052 0.000 1.087 156 A CA -0.473 51.424 52.037 -0.232 0.000 0.692 156 A CB 1.723 20.649 19.000 -0.123 0.000 1.291 156 A HN 0.279 nan 8.150 nan 0.000 0.407 157 A N 0.208 123.106 122.820 0.130 0.000 2.337 157 A HA 0.665 4.985 4.320 -0.000 0.000 0.329 157 A C -0.772 176.886 177.584 0.123 0.000 1.146 157 A CA -0.469 51.712 52.037 0.241 0.000 0.800 157 A CB 1.134 20.314 19.000 0.300 0.000 1.220 157 A HN 1.361 nan 8.150 nan 0.000 0.472 158 V N 2.453 122.436 119.914 0.114 0.000 2.304 158 V HA 0.352 4.472 4.120 -0.000 0.000 0.262 158 V C 0.175 176.309 176.094 0.068 0.000 1.061 158 V CA -0.376 61.966 62.300 0.069 0.000 0.872 158 V CB -0.731 31.127 31.823 0.059 0.000 1.077 158 V HN 1.073 nan 8.190 nan 0.000 0.480 159 C N 2.436 121.771 119.300 0.058 0.000 2.848 159 C HA 1.046 5.506 4.460 -0.000 0.000 0.317 159 C C 0.101 175.115 174.990 0.039 0.000 1.260 159 C CA -0.487 58.564 59.018 0.055 0.000 1.656 159 C CB 1.624 29.404 27.740 0.067 0.000 2.174 159 C HN 0.798 nan 8.230 nan 0.000 0.479 160 T N -1.261 113.315 114.554 0.037 0.000 2.956 160 T HA 0.668 5.018 4.350 -0.000 0.000 0.312 160 T C -0.144 174.573 174.700 0.028 0.000 1.151 160 T CA -0.581 61.536 62.100 0.028 0.000 1.024 160 T CB 1.219 70.101 68.868 0.023 0.000 1.140 160 T HN 1.082 nan 8.240 nan 0.000 0.473 161 R N 0.693 121.207 120.500 0.024 0.000 3.863 161 R HA -0.209 4.130 4.340 -0.000 0.000 0.313 161 R C 1.263 177.580 176.300 0.029 0.000 1.202 161 R CA 1.264 57.377 56.100 0.023 0.000 0.852 161 R CB -2.430 27.882 30.300 0.020 0.000 1.292 161 R HN 2.266 nan 8.270 nan 0.000 0.519 162 G N -1.766 107.055 108.800 0.035 0.000 2.143 162 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.249 162 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.249 162 G C 0.019 174.951 174.900 0.053 0.000 0.981 162 G CA 0.146 45.273 45.100 0.044 0.000 0.665 162 G HN 0.307 nan 8.290 nan 0.000 0.528 163 V N 0.594 120.538 119.914 0.050 0.000 2.487 163 V HA 0.800 4.920 4.120 -0.000 0.000 0.298 163 V C 0.547 176.679 176.094 0.063 0.000 1.028 163 V CA -0.419 61.915 62.300 0.057 0.000 0.860 163 V CB 1.663 33.512 31.823 0.043 0.000 0.991 163 V HN 1.107 nan 8.190 nan 0.000 0.427 164 A N 5.137 128.005 122.820 0.080 0.000 2.328 164 A HA 0.645 4.965 4.320 -0.000 0.000 0.284 164 A C 0.866 178.493 177.584 0.072 0.000 1.160 164 A CA -0.464 51.624 52.037 0.086 0.000 0.818 164 A CB 0.498 19.566 19.000 0.112 0.000 1.087 164 A HN 0.856 nan 8.150 nan 0.000 0.504 165 K N 1.148 121.587 120.400 0.064 0.000 2.412 165 K HA 0.492 4.812 4.320 -0.000 0.000 0.202 165 K C 0.265 176.898 176.600 0.055 0.000 1.102 165 K CA 0.888 57.206 56.287 0.052 0.000 1.027 165 K CB 0.475 32.999 32.500 0.040 0.000 0.931 165 K HN 0.806 nan 8.250 nan 0.000 0.557 166 A N 1.141 124.005 122.820 0.072 0.000 2.566 166 A HA 0.669 4.989 4.320 -0.000 0.000 0.292 166 A C -1.136 176.529 177.584 0.134 0.000 1.112 166 A CA -0.505 51.583 52.037 0.086 0.000 0.707 166 A CB 1.850 20.892 19.000 0.071 0.000 1.302 166 A HN 0.180 nan 8.150 nan 0.000 0.409 167 V N -1.223 118.797 119.914 0.176 0.000 2.841 167 V HA 0.755 4.875 4.120 -0.000 0.000 0.310 167 V C -1.092 175.181 176.094 0.298 0.000 1.090 167 V CA -0.649 61.831 62.300 0.300 0.000 0.930 167 V CB 1.632 33.660 31.823 0.342 0.000 1.014 167 V HN 0.913 nan 8.190 nan 0.000 0.425 168 D N 3.108 123.662 120.400 0.257 0.000 2.193 168 D HA 0.716 5.356 4.640 -0.000 0.000 0.244 168 D C -0.650 175.775 176.300 0.209 0.000 1.064 168 D CA -0.242 53.821 54.000 0.105 0.000 0.845 168 D CB 1.335 42.140 40.800 0.008 0.000 1.148 168 D HN 0.689 nan 8.370 nan 0.000 0.464 169 F N 1.559 121.553 119.950 0.073 0.000 2.629 169 F HA 0.609 5.136 4.527 -0.000 0.000 0.316 169 F C -1.223 174.583 175.800 0.011 0.000 1.081 169 F CA -1.351 56.690 58.000 0.068 0.000 0.954 169 F CB 0.808 39.872 39.000 0.106 0.000 1.337 169 F HN 0.105 nan 8.300 nan 0.000 0.474 170 I N 3.137 123.866 120.570 0.265 0.000 2.297 170 I HA 0.340 4.510 4.170 -0.000 0.000 0.291 170 I C -2.407 173.845 176.117 0.224 0.000 1.033 170 I CA -2.034 59.325 61.300 0.100 0.000 1.253 170 I CB 1.122 39.133 38.000 0.018 0.000 1.396 170 I HN 0.320 nan 8.210 nan 0.000 0.476 171 P HA -0.021 nan 4.420 nan 0.000 0.271 171 P C 1.174 178.484 177.300 0.017 0.000 1.218 171 P CA -0.321 62.906 63.100 0.211 0.000 0.780 171 P CB 0.686 32.451 31.700 0.108 0.000 0.901 172 V N 0.945 120.851 119.914 -0.014 0.000 2.546 172 V HA -0.276 3.844 4.120 -0.000 0.000 0.254 172 V C 1.743 177.753 176.094 -0.141 0.000 1.076 172 V CA 1.782 64.010 62.300 -0.120 0.000 1.087 172 V CB -1.468 30.305 31.823 -0.084 0.000 0.674 172 V HN 0.479 nan 8.190 nan 0.000 0.470 173 E N 1.805 121.957 120.200 -0.080 0.000 2.118 173 E HA -0.256 4.094 4.350 -0.000 0.000 0.195 173 E C 1.789 178.317 176.600 -0.119 0.000 0.992 173 E CA 1.786 58.137 56.400 -0.081 0.000 0.804 173 E CB -0.930 28.742 29.700 -0.047 0.000 0.741 173 E HN 0.687 nan 8.360 nan 0.000 0.458 174 N N 0.500 119.118 118.700 -0.138 0.000 2.381 174 N HA -0.061 4.679 4.740 -0.000 0.000 0.182 174 N C 1.621 176.975 175.510 -0.260 0.000 1.025 174 N CA 0.438 53.390 53.050 -0.163 0.000 0.888 174 N CB -0.210 38.190 38.487 -0.144 0.000 0.965 174 N HN 0.071 nan 8.380 nan 0.000 0.438 175 L N 0.969 121.962 121.223 -0.384 0.000 2.023 175 L HA -0.054 4.286 4.340 -0.000 0.000 0.205 175 L C 2.007 178.655 176.870 -0.369 0.000 1.073 175 L CA 1.516 55.957 54.840 -0.666 0.000 0.745 175 L CB -0.737 40.785 42.059 -0.895 0.000 0.900 175 L HN 0.032 nan 8.230 nan 0.000 0.435 176 E N -1.138 118.927 120.200 -0.224 0.000 2.118 176 E HA -0.186 4.164 4.350 -0.000 0.000 0.195 176 E C 2.086 178.625 176.600 -0.102 0.000 0.992 176 E CA 1.798 58.125 56.400 -0.122 0.000 0.804 176 E CB -0.289 29.365 29.700 -0.077 0.000 0.741 176 E HN 0.408 nan 8.360 nan 0.000 0.458 177 T N -0.190 114.300 114.554 -0.107 0.000 2.708 177 T HA -0.137 4.213 4.350 -0.000 0.000 0.266 177 T C 1.936 176.597 174.700 -0.065 0.000 1.037 177 T CA 1.685 63.741 62.100 -0.074 0.000 1.146 177 T CB -0.506 68.317 68.868 -0.074 0.000 0.865 177 T HN 0.193 nan 8.240 nan 0.000 0.435 178 T N 2.272 116.770 114.554 -0.093 0.000 2.788 178 T HA -0.001 4.349 4.350 -0.000 0.000 0.268 178 T C 2.027 176.709 174.700 -0.029 0.000 1.044 178 T CA 1.034 63.112 62.100 -0.037 0.000 1.139 178 T CB -0.327 68.530 68.868 -0.018 0.000 0.867 178 T HN 0.325 nan 8.240 nan 0.000 0.454 179 M N 0.939 120.445 119.600 -0.156 0.000 2.175 179 M HA -0.054 4.426 4.480 -0.000 0.000 0.264 179 M C 2.229 178.542 176.300 0.021 0.000 1.063 179 M CA 1.347 56.491 55.300 -0.259 0.000 1.119 179 M CB -0.305 32.117 32.600 -0.297 0.000 1.377 179 M HN 0.223 nan 8.290 nan 0.000 0.415 180 R N -0.390 120.114 120.500 0.008 0.000 2.335 180 R HA 0.210 4.550 4.340 -0.000 0.000 0.223 180 R C -0.210 176.115 176.300 0.042 0.000 0.940 180 R CA -0.049 56.073 56.100 0.036 0.000 1.086 180 R CB 0.117 30.426 30.300 0.014 0.000 1.073 180 R HN 0.040 nan 8.270 nan 0.000 0.504 181 S N 0.000 115.733 115.700 0.054 0.000 2.498 181 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 181 S CA 0.000 58.230 58.200 0.050 0.000 1.107 181 S CB 0.000 63.215 63.200 0.025 0.000 0.593 181 S HN 0.000 nan 8.310 nan 0.000 0.517