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 1me9_1_A DATA FIRST_RESID 2 DATA SEQUENCE AKYYNEPCHT FNEYLLIPGL STVDcIPSNV NLSTPLVKFQ KGQQSEINLK DATA SEQUENCE IPLVSAIMQS VSGEKMAIAL AREGGISFIF GSQSIESQAA MVHAVKNFKA DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX HNELVDSQKR YLVGAGINTR DFRERVPALV DATA SEQUENCE EAGADVLCID SSDGFSEWQK ITIGWIREKY GDKVKVGAGN IVDGEGFRYL DATA SEQUENCE ADAGADFIKI GIGGGSIXIT REQKGIGRGQ ATAVIDVVAE RNKYFEETGI DATA SEQUENCE YIPVCSDGGI VYDYHMTLAL AMGADFIMLG RYFARFEESP TRKVTINGSV DATA SEQUENCE MKEYWGEGSS RARNWXXXXX XXXXXXXFEE GVDSYVPYAG KLKDNVEASL DATA SEQUENCE NKVKSTMcNC GALTIPQLQS KAKITLVSSV SI 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.383 177.584 -0.336 0.000 1.274 2 A CA 0.000 51.900 52.037 -0.229 0.000 0.836 2 A CB 0.000 18.795 19.000 -0.342 0.000 0.831 3 K N 0.824 120.962 120.400 -0.435 0.000 2.206 3 K HA 0.652 4.972 4.320 0.000 0.000 0.264 3 K C -1.824 174.403 176.600 -0.621 0.000 0.967 3 K CA -0.115 55.930 56.287 -0.404 0.000 0.844 3 K CB 0.766 33.087 32.500 -0.298 0.000 1.099 3 K HN 0.613 nan 8.250 nan 0.000 0.441 4 Y N 1.831 122.012 120.300 -0.197 0.000 2.621 4 Y HA 0.403 4.953 4.550 0.000 0.000 0.334 4 Y C -0.501 175.220 175.900 -0.298 0.000 1.074 4 Y CA -0.645 57.386 58.100 -0.116 0.000 1.149 4 Y CB 1.241 39.689 38.460 -0.020 0.000 1.302 4 Y HN 0.404 nan 8.280 nan 0.000 0.501 5 Y N -0.502 119.899 120.300 0.169 0.000 2.509 5 Y HA 0.322 4.872 4.550 0.000 0.000 0.341 5 Y C 0.764 176.710 175.900 0.076 0.000 1.038 5 Y CA -1.109 57.045 58.100 0.089 0.000 1.089 5 Y CB 1.171 39.660 38.460 0.049 0.000 1.241 5 Y HN 0.577 nan 8.280 nan 0.000 0.468 6 N N 0.142 118.960 118.700 0.196 0.000 2.270 6 N HA -0.067 4.673 4.740 0.000 0.000 0.181 6 N C -0.480 175.098 175.510 0.114 0.000 1.016 6 N CA 0.734 53.857 53.050 0.122 0.000 0.870 6 N CB 0.311 38.853 38.487 0.092 0.000 0.979 6 N HN 0.506 nan 8.380 nan 0.000 0.431 7 E N 0.415 120.694 120.200 0.131 0.000 2.312 7 E HA 0.342 4.692 4.350 0.000 0.000 0.267 7 E C -2.323 174.287 176.600 0.017 0.000 0.894 7 E CA -1.825 54.625 56.400 0.085 0.000 0.773 7 E CB 1.501 31.267 29.700 0.110 0.000 1.241 7 E HN 0.036 nan 8.360 nan 0.000 0.432 8 P HA 0.219 nan 4.420 nan 0.000 0.276 8 P C 0.013 177.074 177.300 -0.398 0.000 1.244 8 P CA -0.458 62.530 63.100 -0.187 0.000 0.801 8 P CB 0.507 32.099 31.700 -0.180 0.000 1.006 9 C N 0.714 119.797 119.300 -0.362 0.000 2.520 9 C HA 0.554 5.014 4.460 0.000 0.000 0.376 9 C C 0.280 174.966 174.990 -0.506 0.000 1.268 9 C CA -0.582 58.222 59.018 -0.357 0.000 2.414 9 C CB -0.432 27.167 27.740 -0.235 0.000 2.521 9 C HN 0.565 nan 8.230 nan 0.000 0.618 10 H N 0.137 119.200 119.070 -0.013 0.000 2.747 10 H HA 0.584 5.140 4.556 0.000 0.000 0.371 10 H C 0.105 175.424 175.328 -0.014 0.000 1.161 10 H CA 0.052 56.106 56.048 0.010 0.000 1.167 10 H CB 2.019 31.824 29.762 0.071 0.000 1.732 10 H HN 0.928 nan 8.280 nan 0.000 0.544 11 T N -1.752 112.859 114.554 0.096 0.000 2.912 11 T HA 0.211 4.562 4.350 0.000 0.000 0.280 11 T C 1.163 175.897 174.700 0.056 0.000 0.989 11 T CA -0.611 61.446 62.100 -0.072 0.000 0.995 11 T CB 0.606 69.435 68.868 -0.066 0.000 1.077 11 T HN 0.226 nan 8.240 nan 0.000 0.531 12 F N 0.879 120.781 119.950 -0.080 0.000 2.202 12 F HA -0.023 4.504 4.527 0.000 0.000 0.301 12 F C 2.481 178.260 175.800 -0.036 0.000 1.082 12 F CA 0.803 58.687 58.000 -0.194 0.000 1.313 12 F CB -1.100 37.432 39.000 -0.779 0.000 1.024 12 F HN 0.516 nan 8.300 nan 0.000 0.495 13 N N 0.517 119.322 118.700 0.176 0.000 2.443 13 N HA -0.147 4.594 4.740 0.000 0.000 0.184 13 N C 1.100 176.793 175.510 0.305 0.000 1.037 13 N CA 0.834 54.129 53.050 0.409 0.000 0.896 13 N CB -0.320 38.378 38.487 0.351 0.000 0.959 13 N HN 0.488 nan 8.380 nan 0.000 0.442 14 E N -0.888 119.419 120.200 0.179 0.000 2.476 14 E HA 0.034 4.384 4.350 0.000 0.000 0.191 14 E C -0.516 175.929 176.600 -0.258 0.000 1.064 14 E CA 0.073 56.434 56.400 -0.064 0.000 0.866 14 E CB 0.239 29.816 29.700 -0.206 0.000 0.952 14 E HN 0.317 nan 8.360 nan 0.000 0.492 15 Y N -0.191 120.213 120.300 0.173 0.000 2.570 15 Y HA 0.539 5.089 4.550 0.000 0.000 0.345 15 Y C -0.171 175.858 175.900 0.216 0.000 1.014 15 Y CA -0.899 57.294 58.100 0.154 0.000 1.063 15 Y CB 1.622 40.177 38.460 0.158 0.000 1.272 15 Y HN -0.192 nan 8.280 nan 0.000 0.477 16 L N 2.326 123.733 121.223 0.306 0.000 2.424 16 L HA 0.531 4.871 4.340 0.000 0.000 0.258 16 L C -1.414 175.549 176.870 0.155 0.000 0.995 16 L CA -0.954 53.996 54.840 0.184 0.000 0.821 16 L CB 2.600 44.695 42.059 0.060 0.000 1.383 16 L HN 0.429 nan 8.230 nan 0.000 0.410 17 L N 2.632 123.917 121.223 0.103 0.000 2.289 17 L HA 0.497 4.838 4.340 0.000 0.000 0.285 17 L C -0.461 176.432 176.870 0.037 0.000 1.049 17 L CA -0.328 54.556 54.840 0.073 0.000 0.804 17 L CB 1.599 43.697 42.059 0.064 0.000 1.195 17 L HN 0.377 nan 8.230 nan 0.000 0.428 18 I N 4.717 125.308 120.570 0.035 0.000 2.315 18 I HA 0.271 4.441 4.170 0.000 0.000 0.291 18 I C -1.955 174.170 176.117 0.013 0.000 1.006 18 I CA -1.890 59.421 61.300 0.019 0.000 1.265 18 I CB 1.391 39.404 38.000 0.022 0.000 1.387 18 I HN 0.318 nan 8.210 nan 0.000 0.475 19 P HA 0.060 nan 4.420 nan 0.000 0.266 19 P C 0.064 177.367 177.300 0.004 0.000 1.193 19 P CA 0.005 63.107 63.100 0.003 0.000 0.770 19 P CB 0.642 32.340 31.700 -0.004 0.000 0.836 20 G N 1.100 109.903 108.800 0.004 0.000 3.075 20 G HA2 0.500 4.460 3.960 0.000 0.000 0.253 20 G HA3 0.500 4.460 3.960 0.000 0.000 0.253 20 G C -1.232 173.669 174.900 0.002 0.000 1.353 20 G CA -0.648 44.454 45.100 0.004 0.000 1.051 20 G HN 0.516 nan 8.290 nan 0.000 0.553 21 L N 1.009 122.233 121.223 0.002 0.000 2.418 21 L HA 0.485 4.825 4.340 0.000 0.000 0.274 21 L C 0.183 177.053 176.870 -0.001 0.000 1.135 21 L CA -0.102 54.739 54.840 0.000 0.000 0.870 21 L CB 0.655 42.714 42.059 0.001 0.000 1.154 21 L HN 0.197 nan 8.230 nan 0.000 0.462 22 S N 3.245 118.944 115.700 -0.002 0.000 2.438 22 S HA 0.499 4.969 4.470 0.000 0.000 0.293 22 S C 0.084 174.682 174.600 -0.003 0.000 1.141 22 S CA -0.527 57.671 58.200 -0.003 0.000 1.080 22 S CB 0.668 63.866 63.200 -0.004 0.000 0.978 22 S HN 0.822 nan 8.310 nan 0.000 0.479 23 T N -0.800 113.752 114.554 -0.003 0.000 2.902 23 T HA 0.323 4.673 4.350 0.000 0.000 0.280 23 T C 1.759 176.456 174.700 -0.005 0.000 0.992 23 T CA -0.682 61.416 62.100 -0.004 0.000 1.015 23 T CB 0.827 69.693 68.868 -0.003 0.000 1.044 23 T HN 0.392 nan 8.240 nan 0.000 0.520 24 V N -0.640 119.272 119.914 -0.005 0.000 2.568 24 V HA -0.149 3.971 4.120 0.000 0.000 0.253 24 V C 1.965 178.055 176.094 -0.006 0.000 1.072 24 V CA 1.892 64.189 62.300 -0.006 0.000 1.084 24 V CB -1.212 30.607 31.823 -0.005 0.000 0.676 24 V HN 0.965 nan 8.190 nan 0.000 0.469 25 D N -0.630 119.767 120.400 -0.006 0.000 2.355 25 D HA -0.041 4.600 4.640 0.000 0.000 0.218 25 D C 0.962 177.258 176.300 -0.008 0.000 1.004 25 D CA 0.372 54.367 54.000 -0.007 0.000 0.880 25 D CB -0.759 40.036 40.800 -0.007 0.000 0.911 25 D HN 0.513 nan 8.370 nan 0.000 0.528 26 c N 2.538 121.134 118.600 -0.007 0.000 2.252 26 c HA 0.522 5.092 4.570 0.000 0.000 0.342 26 c C 0.237 174.323 174.090 -0.007 0.000 1.110 26 c CA -0.865 55.460 56.329 -0.007 0.000 1.581 26 c CB -2.193 40.313 42.510 -0.005 0.000 2.087 26 c HN 0.298 nan 8.230 nan 0.000 0.500 27 I N 3.784 124.349 120.570 -0.008 0.000 2.689 27 I HA 0.488 4.658 4.170 0.000 0.000 0.299 27 I C -2.139 173.973 176.117 -0.009 0.000 1.059 27 I CA -2.558 58.737 61.300 -0.009 0.000 1.055 27 I CB 1.461 39.455 38.000 -0.010 0.000 1.243 27 I HN 0.105 nan 8.210 nan 0.000 0.425 28 P HA -0.264 nan 4.420 nan 0.000 0.219 28 P C 1.694 178.989 177.300 -0.009 0.000 1.158 28 P CA 2.490 65.586 63.100 -0.007 0.000 0.895 28 P CB 0.038 31.734 31.700 -0.006 0.000 0.792 29 S N -2.041 113.652 115.700 -0.011 0.000 2.469 29 S HA -0.113 4.357 4.470 0.000 0.000 0.238 29 S C 1.540 176.130 174.600 -0.016 0.000 0.998 29 S CA 1.130 59.321 58.200 -0.015 0.000 0.957 29 S CB -0.999 62.190 63.200 -0.018 0.000 0.764 29 S HN 0.124 nan 8.310 nan 0.000 0.514 30 N N 0.868 119.560 118.700 -0.014 0.000 2.280 30 N HA 0.221 4.961 4.740 0.000 0.000 0.192 30 N C -0.386 175.117 175.510 -0.012 0.000 1.109 30 N CA 0.053 53.094 53.050 -0.014 0.000 0.855 30 N CB 0.461 38.940 38.487 -0.013 0.000 0.974 30 N HN 0.271 nan 8.380 nan 0.000 0.482 31 V N 2.302 122.210 119.914 -0.009 0.000 2.555 31 V HA 0.058 4.179 4.120 0.000 0.000 0.286 31 V C 0.470 176.560 176.094 -0.007 0.000 1.044 31 V CA -0.540 61.756 62.300 -0.007 0.000 1.026 31 V CB 0.856 32.676 31.823 -0.005 0.000 0.981 31 V HN 0.160 nan 8.190 nan 0.000 0.480 32 N N 4.845 123.540 118.700 -0.007 0.000 2.437 32 N HA 0.324 5.064 4.740 0.000 0.000 0.259 32 N C -0.007 175.501 175.510 -0.003 0.000 0.983 32 N CA -0.343 52.702 53.050 -0.007 0.000 0.937 32 N CB 1.293 39.774 38.487 -0.011 0.000 1.122 32 N HN 0.625 nan 8.380 nan 0.000 0.499 33 L N 1.392 122.616 121.223 0.001 0.000 2.741 33 L HA 0.203 4.543 4.340 0.000 0.000 0.237 33 L C 1.029 177.905 176.870 0.009 0.000 1.178 33 L CA -0.212 54.632 54.840 0.007 0.000 0.973 33 L CB -0.207 41.858 42.059 0.010 0.000 1.255 33 L HN 0.429 nan 8.230 nan 0.000 0.498 34 S N 0.016 115.716 115.700 0.001 0.000 2.568 34 S HA 0.238 4.708 4.470 0.000 0.000 0.282 34 S C 0.094 174.699 174.600 0.008 0.000 1.338 34 S CA 0.316 58.513 58.200 -0.004 0.000 1.045 34 S CB 0.775 63.965 63.200 -0.017 0.000 0.873 34 S HN 0.250 nan 8.310 nan 0.000 0.516 35 T N 4.215 118.777 114.554 0.012 0.000 2.957 35 T HA 0.527 4.878 4.350 0.000 0.000 0.336 35 T C -3.140 171.595 174.700 0.059 0.000 1.462 35 T CA -1.234 60.900 62.100 0.057 0.000 1.073 35 T CB 1.750 70.683 68.868 0.109 0.000 1.319 35 T HN 0.541 nan 8.240 nan 0.000 0.485 36 P HA 0.262 nan 4.420 nan 0.000 0.276 36 P C 0.159 177.581 177.300 0.203 0.000 1.230 36 P CA -0.410 62.805 63.100 0.192 0.000 0.776 36 P CB 1.360 33.298 31.700 0.397 0.000 0.888 37 L N 4.498 125.769 121.223 0.079 0.000 2.388 37 L HA 0.131 4.471 4.340 0.000 0.000 0.209 37 L C 0.522 177.538 176.870 0.244 0.000 1.061 37 L CA 1.003 55.797 54.840 -0.078 0.000 0.834 37 L CB 0.277 42.194 42.059 -0.237 0.000 1.029 37 L HN 0.300 nan 8.230 nan 0.000 0.473 38 V N -2.223 117.879 119.914 0.312 0.000 3.001 38 V HA 0.452 4.572 4.120 0.000 0.000 0.314 38 V C -0.414 175.937 176.094 0.427 0.000 1.099 38 V CA -1.146 61.383 62.300 0.381 0.000 0.989 38 V CB 1.321 33.322 31.823 0.297 0.000 1.040 38 V HN 0.349 nan 8.190 nan 0.000 0.434 39 K N 2.125 122.724 120.400 0.332 0.000 2.380 39 K HA 0.495 4.815 4.320 0.000 0.000 0.267 39 K C -0.730 176.086 176.600 0.360 0.000 0.990 39 K CA 0.039 56.478 56.287 0.254 0.000 0.946 39 K CB 0.375 32.957 32.500 0.136 0.000 0.937 39 K HN 0.942 nan 8.250 nan 0.000 0.491 40 F N -2.529 117.569 119.950 0.246 0.000 2.745 40 F HA 0.373 4.901 4.527 0.000 0.000 0.316 40 F C -1.069 174.880 175.800 0.248 0.000 1.155 40 F CA -1.521 56.600 58.000 0.202 0.000 0.937 40 F CB 0.918 40.016 39.000 0.162 0.000 1.361 40 F HN 0.272 nan 8.300 nan 0.000 0.472 41 Q N 1.186 121.220 119.800 0.390 0.000 2.212 41 Q HA 0.251 4.591 4.340 0.000 0.000 0.238 41 Q C -0.656 175.594 176.000 0.417 0.000 0.955 41 Q CA -0.912 55.065 55.803 0.291 0.000 0.906 41 Q CB 1.736 30.589 28.738 0.193 0.000 1.215 41 Q HN 0.781 nan 8.270 nan 0.000 0.478 42 K N -0.209 120.403 120.400 0.353 0.000 2.524 42 K HA 0.047 4.368 4.320 0.000 0.000 0.279 42 K C 0.704 177.471 176.600 0.278 0.000 0.993 42 K CA 1.277 57.802 56.287 0.397 0.000 1.030 42 K CB -0.171 32.426 32.500 0.161 0.000 0.891 42 K HN 0.798 nan 8.250 nan 0.000 0.488 43 G N 2.349 111.313 108.800 0.272 0.000 2.241 43 G HA2 -0.283 3.677 3.960 0.000 0.000 0.244 43 G HA3 -0.283 3.677 3.960 0.000 0.000 0.244 43 G C 0.039 175.019 174.900 0.133 0.000 0.998 43 G CA 0.382 45.580 45.100 0.163 0.000 0.621 43 G HN 0.653 nan 8.290 nan 0.000 0.519 44 Q N -0.482 119.443 119.800 0.207 0.000 2.166 44 Q HA 0.710 5.050 4.340 0.000 0.000 0.226 44 Q C -0.187 175.713 176.000 -0.166 0.000 0.989 44 Q CA -0.678 55.184 55.803 0.098 0.000 0.966 44 Q CB 0.689 29.548 28.738 0.201 0.000 1.173 44 Q HN 0.246 nan 8.270 nan 0.000 0.509 45 Q N 0.121 119.716 119.800 -0.341 0.000 2.387 45 Q HA 0.345 4.685 4.340 0.000 0.000 0.273 45 Q C -0.991 174.601 176.000 -0.680 0.000 1.089 45 Q CA -0.443 54.971 55.803 -0.648 0.000 0.824 45 Q CB 2.207 30.754 28.738 -0.317 0.000 1.367 45 Q HN 0.589 nan 8.270 nan 0.000 0.443 46 S N 0.467 115.679 115.700 -0.813 0.000 2.564 46 S HA 0.025 4.496 4.470 0.000 0.000 0.278 46 S C 0.869 175.421 174.600 -0.080 0.000 1.333 46 S CA 0.027 58.086 58.200 -0.235 0.000 1.048 46 S CB 0.447 63.653 63.200 0.011 0.000 0.900 46 S HN 0.483 nan 8.310 nan 0.000 0.505 47 E N 2.595 122.814 120.200 0.031 0.000 2.265 47 E HA 0.017 4.368 4.350 0.000 0.000 0.196 47 E C -0.187 176.417 176.600 0.008 0.000 0.996 47 E CA 0.833 57.246 56.400 0.021 0.000 0.832 47 E CB 0.041 29.774 29.700 0.055 0.000 0.756 47 E HN 0.587 nan 8.360 nan 0.000 0.491 48 I N 1.527 122.109 120.570 0.021 0.000 2.468 48 I HA 0.233 4.403 4.170 0.000 0.000 0.285 48 I C -0.791 175.312 176.117 -0.023 0.000 1.039 48 I CA -0.638 60.659 61.300 -0.005 0.000 1.074 48 I CB 1.607 39.609 38.000 0.003 0.000 1.228 48 I HN -0.111 nan 8.210 nan 0.000 0.436 49 N N 7.380 126.052 118.700 -0.047 0.000 2.354 49 N HA 0.522 5.262 4.740 0.000 0.000 0.287 49 N C -0.765 174.705 175.510 -0.067 0.000 1.016 49 N CA -0.596 52.422 53.050 -0.053 0.000 0.871 49 N CB 2.806 41.260 38.487 -0.055 0.000 1.299 49 N HN 0.385 nan 8.380 nan 0.000 0.482 50 L N 1.840 123.008 121.223 -0.091 0.000 2.436 50 L HA 0.201 4.541 4.340 0.000 0.000 0.265 50 L C 1.540 178.383 176.870 -0.045 0.000 1.168 50 L CA -0.262 54.522 54.840 -0.093 0.000 0.815 50 L CB 0.640 42.615 42.059 -0.139 0.000 1.109 50 L HN 0.312 nan 8.230 nan 0.000 0.462 51 K N 1.624 122.006 120.400 -0.030 0.000 2.243 51 K HA 0.230 4.550 4.320 0.000 0.000 0.201 51 K C 0.035 176.635 176.600 0.000 0.000 1.051 51 K CA 0.639 56.920 56.287 -0.009 0.000 0.970 51 K CB 0.043 32.544 32.500 0.003 0.000 0.755 51 K HN 0.550 nan 8.250 nan 0.000 0.465 52 I N -3.147 117.424 120.570 0.002 0.000 2.647 52 I HA 0.417 4.587 4.170 0.000 0.000 0.295 52 I C -2.409 173.723 176.117 0.026 0.000 1.078 52 I CA -2.553 58.759 61.300 0.020 0.000 1.048 52 I CB 2.792 40.814 38.000 0.036 0.000 1.239 52 I HN -0.223 nan 8.210 nan 0.000 0.421 53 P HA 0.208 nan 4.420 nan 0.000 0.254 53 P C -0.680 176.699 177.300 0.131 0.000 1.631 53 P CA 0.256 63.414 63.100 0.096 0.000 0.861 53 P CB -0.129 31.631 31.700 0.099 0.000 1.663 54 L N 0.507 121.801 121.223 0.118 0.000 2.346 54 L HA 0.601 4.941 4.340 0.000 0.000 0.276 54 L C 0.247 177.232 176.870 0.191 0.000 1.006 54 L CA -1.225 53.733 54.840 0.197 0.000 0.817 54 L CB 2.478 44.695 42.059 0.264 0.000 1.272 54 L HN -0.201 nan 8.230 nan 0.000 0.421 55 V N -0.545 119.518 119.914 0.247 0.000 2.789 55 V HA 0.698 4.819 4.120 0.000 0.000 0.311 55 V C -0.010 176.174 176.094 0.150 0.000 1.073 55 V CA -0.648 61.750 62.300 0.163 0.000 0.921 55 V CB 1.773 33.778 31.823 0.304 0.000 1.009 55 V HN 0.813 nan 8.190 nan 0.000 0.426 56 S N 3.438 119.064 115.700 -0.124 0.000 2.565 56 S HA 0.808 5.278 4.470 0.000 0.000 0.274 56 S C 0.493 175.164 174.600 0.119 0.000 1.309 56 S CA -0.052 58.038 58.200 -0.184 0.000 1.043 56 S CB 1.260 64.123 63.200 -0.561 0.000 0.939 56 S HN 2.145 nan 8.310 nan 0.000 0.504 57 A N 2.502 125.415 122.820 0.155 0.000 2.466 57 A HA 0.354 4.674 4.320 0.000 0.000 0.238 57 A C 0.607 178.274 177.584 0.140 0.000 1.074 57 A CA -0.581 51.542 52.037 0.144 0.000 0.774 57 A CB -0.456 18.627 19.000 0.138 0.000 1.015 57 A HN 0.908 nan 8.150 nan 0.000 0.498 58 I N 1.916 122.561 120.570 0.124 0.000 2.270 58 I HA 0.095 4.266 4.170 0.000 0.000 0.294 58 I C -0.220 175.964 176.117 0.111 0.000 1.164 58 I CA 0.688 62.081 61.300 0.154 0.000 1.680 58 I CB -1.134 36.934 38.000 0.112 0.000 1.494 58 I HN 0.493 nan 8.210 nan 0.000 0.767 59 M N 2.152 121.794 119.600 0.069 0.000 2.457 59 M HA 0.300 4.780 4.480 0.000 0.000 0.300 59 M C 0.685 176.761 176.300 -0.373 0.000 1.141 59 M CA -0.560 54.676 55.300 -0.107 0.000 0.901 59 M CB 2.634 35.152 32.600 -0.138 0.000 1.687 59 M HN 0.233 nan 8.290 nan 0.000 0.449 60 Q N 0.346 119.710 119.800 -0.727 0.000 2.181 60 Q HA -0.122 4.218 4.340 0.000 0.000 0.205 60 Q C 1.470 176.919 176.000 -0.918 0.000 0.980 60 Q CA 1.873 56.799 55.803 -1.461 0.000 0.862 60 Q CB -0.198 28.065 28.738 -0.791 0.000 0.905 60 Q HN 0.852 nan 8.270 nan 0.000 0.429 61 S N -1.207 113.947 115.700 -0.910 0.000 2.671 61 S HA 0.175 4.645 4.470 0.000 0.000 0.220 61 S C 1.194 175.568 174.600 -0.376 0.000 0.951 61 S CA -0.182 57.476 58.200 -0.904 0.000 0.932 61 S CB 0.609 62.860 63.200 -1.581 0.000 0.777 61 S HN 0.099 nan 8.310 nan 0.000 0.508 62 V N -0.347 119.420 119.914 -0.246 0.000 3.415 62 V HA 0.271 4.391 4.120 0.000 0.000 0.204 62 V C 0.486 176.569 176.094 -0.020 0.000 1.365 62 V CA 0.187 62.443 62.300 -0.073 0.000 1.310 62 V CB 0.007 31.836 31.823 0.010 0.000 1.231 62 V HN 0.372 nan 8.190 nan 0.000 0.538 63 S N 1.868 117.587 115.700 0.031 0.000 3.170 63 S HA 0.625 5.095 4.470 0.000 0.000 0.257 63 S C 0.313 175.042 174.600 0.216 0.000 1.284 63 S CA 0.109 58.365 58.200 0.093 0.000 0.973 63 S CB 0.412 63.682 63.200 0.116 0.000 1.330 63 S HN 0.600 nan 8.310 nan 0.000 0.493 64 G N 1.583 110.469 108.800 0.142 0.000 2.642 64 G HA2 0.386 4.346 3.960 0.000 0.000 0.291 64 G HA3 0.386 4.346 3.960 0.000 0.000 0.291 64 G C 0.902 175.827 174.900 0.042 0.000 1.345 64 G CA -0.643 44.564 45.100 0.177 0.000 1.043 64 G HN 0.457 nan 8.290 nan 0.000 0.528 65 E N 0.072 120.283 120.200 0.019 0.000 2.085 65 E HA -0.167 4.184 4.350 0.000 0.000 0.194 65 E C 1.721 178.256 176.600 -0.109 0.000 0.994 65 E CA 0.928 57.300 56.400 -0.046 0.000 0.801 65 E CB -0.256 29.430 29.700 -0.023 0.000 0.743 65 E HN 0.303 nan 8.360 nan 0.000 0.453 66 K N 0.415 120.769 120.400 -0.076 0.000 2.057 66 K HA -0.067 4.253 4.320 0.000 0.000 0.207 66 K C 2.155 178.680 176.600 -0.124 0.000 1.049 66 K CA 1.370 57.590 56.287 -0.113 0.000 0.931 66 K CB -0.560 31.916 32.500 -0.040 0.000 0.714 66 K HN 0.188 nan 8.250 nan 0.000 0.440 67 M N 1.403 120.960 119.600 -0.072 0.000 2.065 67 M HA -0.093 4.387 4.480 0.000 0.000 0.259 67 M C 2.067 178.268 176.300 -0.164 0.000 1.069 67 M CA 1.883 57.135 55.300 -0.079 0.000 1.110 67 M CB -0.695 31.873 32.600 -0.054 0.000 1.328 67 M HN 0.133 nan 8.290 nan 0.000 0.405 68 A N -0.044 122.674 122.820 -0.170 0.000 1.948 68 A HA -0.171 4.149 4.320 0.000 0.000 0.220 68 A C 2.223 179.626 177.584 -0.301 0.000 1.177 68 A CA 2.202 54.110 52.037 -0.214 0.000 0.636 68 A CB -1.185 17.713 19.000 -0.171 0.000 0.815 68 A HN 0.639 nan 8.150 nan 0.000 0.449 69 I N -0.656 119.695 120.570 -0.366 0.000 2.233 69 I HA -0.200 3.970 4.170 0.000 0.000 0.243 69 I C 2.978 178.764 176.117 -0.550 0.000 1.093 69 I CA 0.938 61.882 61.300 -0.593 0.000 1.380 69 I CB -0.365 37.208 38.000 -0.712 0.000 1.067 69 I HN 0.336 nan 8.210 nan 0.000 0.413 70 A N 0.639 123.253 122.820 -0.343 0.000 1.908 70 A HA -0.218 4.102 4.320 0.000 0.000 0.218 70 A C 2.230 179.696 177.584 -0.197 0.000 1.181 70 A CA 1.614 53.511 52.037 -0.233 0.000 0.627 70 A CB -0.734 18.188 19.000 -0.130 0.000 0.818 70 A HN 0.383 nan 8.150 nan 0.000 0.445 71 L N -0.523 120.584 121.223 -0.194 0.000 2.072 71 L HA 0.112 4.453 4.340 0.000 0.000 0.205 71 L C 2.618 179.389 176.870 -0.165 0.000 1.079 71 L CA 1.971 56.725 54.840 -0.144 0.000 0.752 71 L CB -0.889 41.039 42.059 -0.217 0.000 0.906 71 L HN 0.315 nan 8.230 nan 0.000 0.436 72 A N -0.465 122.201 122.820 -0.257 0.000 1.972 72 A HA -0.199 4.122 4.320 0.000 0.000 0.219 72 A C 2.395 179.868 177.584 -0.185 0.000 1.169 72 A CA 1.533 53.436 52.037 -0.223 0.000 0.635 72 A CB -0.530 18.304 19.000 -0.277 0.000 0.810 72 A HN 0.486 nan 8.150 nan 0.000 0.446 73 R N -0.435 119.879 120.500 -0.309 0.000 2.120 73 R HA -0.075 4.265 4.340 0.000 0.000 0.234 73 R C 1.169 177.443 176.300 -0.042 0.000 1.123 73 R CA 1.254 57.263 56.100 -0.153 0.000 0.975 73 R CB -0.059 30.126 30.300 -0.192 0.000 0.866 73 R HN 0.443 nan 8.270 nan 0.000 0.446 74 E N -1.105 119.063 120.200 -0.053 0.000 2.474 74 E HA 0.086 4.436 4.350 0.000 0.000 0.194 74 E C 1.100 177.704 176.600 0.008 0.000 1.041 74 E CA 0.682 57.077 56.400 -0.008 0.000 0.874 74 E CB 1.096 30.799 29.700 0.004 0.000 0.914 74 E HN 0.526 nan 8.360 nan 0.000 0.498 75 G N 0.416 109.212 108.800 -0.007 0.000 2.211 75 G HA2 -0.181 3.779 3.960 0.000 0.000 0.201 75 G HA3 -0.181 3.779 3.960 0.000 0.000 0.201 75 G C 0.666 175.550 174.900 -0.027 0.000 0.997 75 G CA -0.121 44.976 45.100 -0.005 0.000 0.652 75 G HN 0.535 nan 8.290 nan 0.000 0.500 76 G N -0.768 108.012 108.800 -0.033 0.000 2.583 76 G HA2 0.748 4.708 3.960 0.000 0.000 0.280 76 G HA3 0.748 4.708 3.960 0.000 0.000 0.280 76 G C -0.560 174.266 174.900 -0.123 0.000 1.376 76 G CA -0.304 44.764 45.100 -0.054 0.000 1.043 76 G HN 0.943 nan 8.290 nan 0.000 0.538 77 I N -1.169 119.303 120.570 -0.164 0.000 2.802 77 I HA 0.483 4.653 4.170 0.000 0.000 0.298 77 I C -0.670 175.281 176.117 -0.275 0.000 1.176 77 I CA -0.624 60.527 61.300 -0.249 0.000 1.025 77 I CB 2.315 40.118 38.000 -0.328 0.000 1.243 77 I HN 0.459 nan 8.210 nan 0.000 0.424 78 S N 4.941 120.450 115.700 -0.319 0.000 2.593 78 S HA 0.598 5.069 4.470 0.000 0.000 0.297 78 S C -0.992 173.412 174.600 -0.326 0.000 1.112 78 S CA -0.310 57.748 58.200 -0.237 0.000 1.043 78 S CB 1.240 64.323 63.200 -0.195 0.000 1.054 78 S HN 0.348 nan 8.310 nan 0.000 0.516 79 F N 2.407 122.341 119.950 -0.027 0.000 2.307 79 F HA 0.386 4.913 4.527 0.000 0.000 0.369 79 F C 0.181 175.997 175.800 0.028 0.000 1.076 79 F CA -0.872 57.140 58.000 0.020 0.000 1.149 79 F CB 0.381 39.424 39.000 0.073 0.000 1.410 79 F HN 0.327 nan 8.300 nan 0.000 0.481 80 I N 4.355 124.968 120.570 0.072 0.000 2.906 80 I HA -0.213 3.957 4.170 0.000 0.000 0.301 80 I C 0.563 176.697 176.117 0.028 0.000 1.221 80 I CA 0.138 61.447 61.300 0.016 0.000 1.435 80 I CB -1.000 36.931 38.000 -0.114 0.000 1.345 80 I HN 0.323 nan 8.210 nan 0.000 0.558 81 F N 4.163 124.112 119.950 -0.002 0.000 2.602 81 F HA 0.410 4.937 4.527 0.000 0.000 0.367 81 F C 1.285 177.034 175.800 -0.085 0.000 1.126 81 F CA -0.898 57.081 58.000 -0.034 0.000 1.321 81 F CB -0.162 38.800 39.000 -0.064 0.000 1.094 81 F HN 0.510 nan 8.300 nan 0.000 0.594 82 G N 0.735 109.516 108.800 -0.031 0.000 3.088 82 G HA2 0.042 4.002 3.960 0.000 0.000 0.217 82 G HA3 0.042 4.002 3.960 0.000 0.000 0.217 82 G C 0.362 175.033 174.900 -0.382 0.000 1.159 82 G CA 0.248 45.242 45.100 -0.177 0.000 0.760 82 G HN 0.842 nan 8.290 nan 0.000 0.550 83 S N 0.539 116.068 115.700 -0.284 0.000 4.069 83 S HA 0.440 4.910 4.470 0.000 0.000 0.192 83 S C 0.160 174.161 174.600 -0.998 0.000 1.441 83 S CA -0.564 57.196 58.200 -0.734 0.000 0.994 83 S CB -0.498 62.608 63.200 -0.158 0.000 1.456 83 S HN 0.698 nan 8.310 nan 0.000 0.458 84 Q N -0.745 118.261 119.800 -1.322 0.000 2.782 84 Q HA 0.494 4.834 4.340 0.000 0.000 0.308 84 Q C -0.916 174.859 176.000 -0.374 0.000 0.883 84 Q CA -1.147 54.173 55.803 -0.805 0.000 0.755 84 Q CB 0.333 28.893 28.738 -0.296 0.000 1.454 84 Q HN 0.324 nan 8.270 nan 0.000 0.452 85 S N -0.159 115.574 115.700 0.056 0.000 2.573 85 S HA 0.159 4.629 4.470 0.000 0.000 0.277 85 S C 1.161 175.795 174.600 0.058 0.000 1.346 85 S CA -0.423 57.898 58.200 0.201 0.000 1.034 85 S CB 0.058 63.362 63.200 0.172 0.000 0.879 85 S HN 0.618 nan 8.310 nan 0.000 0.528 86 I N 1.411 122.038 120.570 0.096 0.000 2.208 86 I HA -0.195 3.975 4.170 0.000 0.000 0.245 86 I C 2.379 178.505 176.117 0.014 0.000 1.097 86 I CA 1.653 62.979 61.300 0.045 0.000 1.363 86 I CB -0.525 37.513 38.000 0.063 0.000 1.051 86 I HN 0.665 nan 8.210 nan 0.000 0.413 87 E N 0.237 120.452 120.200 0.025 0.000 2.072 87 E HA -0.180 4.170 4.350 0.000 0.000 0.191 87 E C 2.286 178.880 176.600 -0.010 0.000 0.985 87 E CA 1.292 57.697 56.400 0.010 0.000 0.801 87 E CB -0.371 29.341 29.700 0.020 0.000 0.750 87 E HN 0.239 nan 8.360 nan 0.000 0.452 88 S N -0.063 115.628 115.700 -0.015 0.000 2.368 88 S HA -0.225 4.245 4.470 0.000 0.000 0.224 88 S C 2.032 176.566 174.600 -0.111 0.000 1.029 88 S CA 1.541 59.715 58.200 -0.043 0.000 0.988 88 S CB -0.124 63.056 63.200 -0.034 0.000 0.838 88 S HN 0.335 nan 8.310 nan 0.000 0.462 89 Q N 0.176 119.880 119.800 -0.161 0.000 2.046 89 Q HA -0.030 4.310 4.340 0.000 0.000 0.200 89 Q C 2.188 178.118 176.000 -0.117 0.000 0.975 89 Q CA 1.389 57.055 55.803 -0.228 0.000 0.836 89 Q CB -0.471 28.121 28.738 -0.243 0.000 0.896 89 Q HN 0.630 nan 8.270 nan 0.000 0.428 90 A N 0.768 123.554 122.820 -0.057 0.000 1.933 90 A HA -0.131 4.190 4.320 0.000 0.000 0.218 90 A C 2.257 179.851 177.584 0.016 0.000 1.175 90 A CA 1.644 53.674 52.037 -0.010 0.000 0.628 90 A CB -0.902 18.101 19.000 0.004 0.000 0.814 90 A HN 0.567 nan 8.150 nan 0.000 0.444 91 A N -0.487 122.332 122.820 -0.001 0.000 1.902 91 A HA -0.127 4.193 4.320 0.000 0.000 0.217 91 A C 2.248 179.868 177.584 0.061 0.000 1.181 91 A CA 1.792 53.848 52.037 0.032 0.000 0.623 91 A CB -0.531 18.476 19.000 0.011 0.000 0.818 91 A HN 0.535 nan 8.150 nan 0.000 0.443 92 M N -0.795 118.804 119.600 -0.001 0.000 2.159 92 M HA -0.129 4.352 4.480 0.000 0.000 0.263 92 M C 2.107 178.408 176.300 0.001 0.000 1.063 92 M CA 1.298 56.591 55.300 -0.012 0.000 1.110 92 M CB -0.441 32.111 32.600 -0.080 0.000 1.374 92 M HN 0.265 nan 8.290 nan 0.000 0.411 93 V N -0.556 119.358 119.914 -0.000 0.000 2.295 93 V HA -0.299 3.821 4.120 0.000 0.000 0.246 93 V C 2.240 178.362 176.094 0.046 0.000 1.049 93 V CA 2.350 64.653 62.300 0.005 0.000 1.024 93 V CB -0.940 30.885 31.823 0.004 0.000 0.648 93 V HN 0.479 nan 8.190 nan 0.000 0.447 94 H N 0.640 119.709 119.070 -0.001 0.000 2.319 94 H HA -0.148 4.408 4.556 0.000 0.000 0.299 94 H C 2.160 177.513 175.328 0.041 0.000 1.092 94 H CA 2.062 58.120 56.048 0.018 0.000 1.302 94 H CB -0.271 29.502 29.762 0.017 0.000 1.373 94 H HN 0.359 nan 8.280 nan 0.000 0.497 95 A N -0.121 122.766 122.820 0.111 0.000 1.908 95 A HA -0.159 4.161 4.320 0.000 0.000 0.218 95 A C 2.693 180.324 177.584 0.078 0.000 1.181 95 A CA 1.913 54.008 52.037 0.096 0.000 0.627 95 A CB -0.990 18.078 19.000 0.113 0.000 0.818 95 A HN 0.343 nan 8.150 nan 0.000 0.445 96 V N 0.370 120.303 119.914 0.031 0.000 2.358 96 V HA -0.209 3.912 4.120 0.000 0.000 0.246 96 V C 2.438 178.583 176.094 0.085 0.000 1.047 96 V CA 2.073 64.392 62.300 0.032 0.000 1.035 96 V CB -0.573 31.232 31.823 -0.029 0.000 0.658 96 V HN 0.417 nan 8.190 nan 0.000 0.452 97 K N 0.499 120.899 120.400 -0.001 0.000 2.211 97 K HA -0.031 4.289 4.320 0.000 0.000 0.203 97 K C 0.988 177.547 176.600 -0.069 0.000 1.050 97 K CA 0.835 57.099 56.287 -0.037 0.000 0.945 97 K CB -0.356 32.096 32.500 -0.081 0.000 0.732 97 K HN 0.467 nan 8.250 nan 0.000 0.451 98 N N 0.055 118.693 118.700 -0.104 0.000 2.467 98 N HA 0.033 4.773 4.740 0.000 0.000 0.278 98 N C 0.436 175.962 175.510 0.027 0.000 1.306 98 N CA -0.110 52.878 53.050 -0.105 0.000 0.905 98 N CB 0.163 38.491 38.487 -0.266 0.000 1.236 98 N HN 0.013 nan 8.380 nan 0.000 0.509 99 F N 1.856 121.783 119.950 -0.040 0.000 2.293 99 F HA 0.093 4.620 4.527 0.000 0.000 0.297 99 F C 1.608 177.406 175.800 -0.004 0.000 1.089 99 F CA 1.142 59.154 58.000 0.019 0.000 1.377 99 F CB 0.412 39.489 39.000 0.127 0.000 1.051 99 F HN -0.140 nan 8.300 nan 0.000 0.511 100 K N 0.549 120.911 120.400 -0.063 0.000 2.458 100 K HA 0.270 4.590 4.320 0.000 0.000 0.194 100 K C 0.845 177.350 176.600 -0.157 0.000 1.024 100 K CA 0.135 56.319 56.287 -0.171 0.000 1.108 100 K CB -0.069 32.336 32.500 -0.159 0.000 0.846 100 K HN 0.202 nan 8.250 nan 0.000 0.518 223 N N 2.199 120.979 118.700 0.132 0.000 2.273 223 N HA 0.055 4.795 4.740 0.000 0.000 0.231 223 N C -0.214 175.331 175.510 0.058 0.000 1.134 223 N CA -0.091 53.006 53.050 0.078 0.000 0.856 223 N CB 1.112 39.636 38.487 0.062 0.000 1.068 223 N HN 0.413 nan 8.380 nan 0.000 0.510 224 E N 0.847 121.091 120.200 0.074 0.000 2.392 224 E HA 0.060 4.410 4.350 0.000 0.000 0.264 224 E C -0.515 176.138 176.600 0.088 0.000 1.024 224 E CA -0.337 56.129 56.400 0.109 0.000 0.903 224 E CB 0.971 30.791 29.700 0.200 0.000 0.963 224 E HN -0.015 nan 8.360 nan 0.000 0.432 225 L N 5.072 126.350 121.223 0.092 0.000 2.255 225 L HA 0.328 4.668 4.340 0.000 0.000 0.289 225 L C -0.769 176.153 176.870 0.087 0.000 1.046 225 L CA -0.460 54.409 54.840 0.049 0.000 0.816 225 L CB 0.931 42.986 42.059 -0.006 0.000 1.197 225 L HN 0.611 nan 8.230 nan 0.000 0.427 226 V N 1.214 121.149 119.914 0.036 0.000 3.167 226 V HA 0.800 4.920 4.120 0.000 0.000 0.310 226 V C -0.721 175.360 176.094 -0.021 0.000 1.207 226 V CA -0.860 61.442 62.300 0.004 0.000 1.059 226 V CB 1.809 33.602 31.823 -0.051 0.000 1.079 226 V HN 0.723 nan 8.190 nan 0.000 0.446 227 D N 0.166 120.545 120.400 -0.035 0.000 2.506 227 D HA 0.355 4.996 4.640 0.000 0.000 0.272 227 D C 1.370 177.648 176.300 -0.037 0.000 1.214 227 D CA 0.150 54.130 54.000 -0.033 0.000 1.067 227 D CB 0.711 41.492 40.800 -0.032 0.000 1.117 227 D HN 0.819 nan 8.370 nan 0.000 0.578 228 S N -1.452 114.230 115.700 -0.030 0.000 2.465 228 S HA -0.240 4.231 4.470 0.000 0.000 0.241 228 S C 1.225 175.803 174.600 -0.035 0.000 1.000 228 S CA 0.895 59.078 58.200 -0.028 0.000 0.964 228 S CB -0.685 62.502 63.200 -0.020 0.000 0.763 228 S HN 0.569 nan 8.310 nan 0.000 0.512 229 Q N 0.183 119.957 119.800 -0.043 0.000 2.280 229 Q HA 0.272 4.612 4.340 0.000 0.000 0.201 229 Q C -0.200 175.754 176.000 -0.076 0.000 0.890 229 Q CA -0.306 55.466 55.803 -0.052 0.000 0.947 229 Q CB 0.214 28.923 28.738 -0.049 0.000 1.081 229 Q HN 0.215 nan 8.270 nan 0.000 0.502 230 K N 0.176 120.526 120.400 -0.082 0.000 3.341 230 K HA -0.161 4.159 4.320 0.000 0.000 0.305 230 K C -0.682 175.802 176.600 -0.194 0.000 1.270 230 K CA 0.783 56.999 56.287 -0.119 0.000 0.897 230 K CB -1.288 31.143 32.500 -0.114 0.000 1.264 230 K HN 0.364 nan 8.250 nan 0.000 0.468 231 R N 0.179 120.585 120.500 -0.157 0.000 2.404 231 R HA 0.272 4.612 4.340 0.000 0.000 0.291 231 R C 0.137 176.356 176.300 -0.135 0.000 1.025 231 R CA -0.752 55.236 56.100 -0.187 0.000 0.991 231 R CB 0.356 30.596 30.300 -0.100 0.000 1.053 231 R HN -0.108 nan 8.270 nan 0.000 0.479 232 Y N 1.592 121.877 120.300 -0.024 0.000 2.702 232 Y HA -0.064 4.486 4.550 0.000 0.000 0.336 232 Y C 0.634 176.489 175.900 -0.075 0.000 1.235 232 Y CA 0.178 58.248 58.100 -0.050 0.000 1.492 232 Y CB 0.093 38.518 38.460 -0.059 0.000 1.308 232 Y HN 0.292 nan 8.280 nan 0.000 0.589 233 L N 2.935 124.210 121.223 0.086 0.000 2.395 233 L HA 0.556 4.897 4.340 0.000 0.000 0.269 233 L C -0.213 176.606 176.870 -0.086 0.000 1.133 233 L CA -0.247 54.578 54.840 -0.026 0.000 0.812 233 L CB 1.237 43.258 42.059 -0.063 0.000 1.125 233 L HN 0.517 nan 8.230 nan 0.000 0.452 234 V N 1.847 121.682 119.914 -0.131 0.000 3.048 234 V HA 0.889 5.010 4.120 0.000 0.000 0.303 234 V C -0.293 175.643 176.094 -0.262 0.000 1.214 234 V CA -0.117 62.065 62.300 -0.196 0.000 0.984 234 V CB 2.160 33.908 31.823 -0.124 0.000 1.054 234 V HN 0.793 nan 8.190 nan 0.000 0.430 235 G N 2.850 111.392 108.800 -0.430 0.000 2.568 235 G HA2 0.932 4.892 3.960 0.000 0.000 0.313 235 G HA3 0.932 4.892 3.960 0.000 0.000 0.313 235 G C -0.947 173.857 174.900 -0.160 0.000 1.227 235 G CA -0.279 44.529 45.100 -0.487 0.000 0.979 235 G HN 1.567 nan 8.290 nan 0.000 0.486 236 A N -0.582 122.295 122.820 0.095 0.000 2.459 236 A HA 0.807 5.128 4.320 0.000 0.000 0.296 236 A C 0.128 177.856 177.584 0.240 0.000 1.039 236 A CA -0.004 52.114 52.037 0.135 0.000 0.698 236 A CB 1.474 20.497 19.000 0.039 0.000 1.261 236 A HN 1.565 nan 8.150 nan 0.000 0.405 237 G N 0.890 109.809 108.800 0.197 0.000 2.444 237 G HA2 0.593 4.553 3.960 0.000 0.000 0.268 237 G HA3 0.593 4.553 3.960 0.000 0.000 0.268 237 G C 0.008 174.960 174.900 0.087 0.000 1.203 237 G CA -0.011 45.178 45.100 0.149 0.000 0.835 237 G HN 1.485 nan 8.290 nan 0.000 0.543 238 I N -1.184 119.435 120.570 0.081 0.000 3.074 238 I HA 0.729 4.899 4.170 0.000 0.000 0.310 238 I C -0.947 175.224 176.117 0.091 0.000 1.153 238 I CA -1.556 59.797 61.300 0.089 0.000 0.993 238 I CB 2.806 40.872 38.000 0.110 0.000 1.237 238 I HN 0.580 nan 8.210 nan 0.000 0.443 239 N N -0.639 118.138 118.700 0.128 0.000 2.457 239 N HA 0.428 5.168 4.740 0.000 0.000 0.290 239 N C 0.296 175.912 175.510 0.178 0.000 1.232 239 N CA -0.198 52.928 53.050 0.127 0.000 0.852 239 N CB 1.386 39.961 38.487 0.145 0.000 1.313 239 N HN 0.713 nan 8.380 nan 0.000 0.522 240 T N -3.715 110.919 114.554 0.133 0.000 3.194 240 T HA 0.084 4.434 4.350 0.000 0.000 0.251 240 T C 1.143 175.992 174.700 0.247 0.000 1.132 240 T CA 0.331 62.556 62.100 0.208 0.000 1.028 240 T CB -0.234 68.698 68.868 0.107 0.000 0.976 240 T HN 0.625 nan 8.240 nan 0.000 0.535 241 R N 1.743 122.310 120.500 0.111 0.000 2.040 241 R HA 0.069 4.409 4.340 0.000 0.000 0.209 241 R C 0.720 176.899 176.300 -0.202 0.000 1.281 241 R CA 1.065 57.119 56.100 -0.076 0.000 1.064 241 R CB 0.028 30.258 30.300 -0.118 0.000 0.950 241 R HN 0.453 nan 8.270 nan 0.000 0.462 242 D N 1.026 121.358 120.400 -0.113 0.000 2.460 242 D HA -0.019 4.621 4.640 0.000 0.000 0.229 242 D C 1.174 177.349 176.300 -0.208 0.000 1.170 242 D CA -0.394 53.489 54.000 -0.195 0.000 0.827 242 D CB -0.405 40.363 40.800 -0.054 0.000 0.973 242 D HN 0.427 nan 8.370 nan 0.000 0.496 243 F N 0.275 120.136 119.950 -0.148 0.000 2.269 243 F HA 0.094 4.621 4.527 0.001 0.000 0.301 243 F C 1.891 177.465 175.800 -0.376 0.000 1.082 243 F CA 0.289 58.183 58.000 -0.177 0.000 1.360 243 F CB -0.518 38.398 39.000 -0.140 0.000 1.041 243 F HN -0.139 nan 8.300 nan 0.000 0.512 244 R N 0.440 120.317 120.500 -1.038 0.000 2.152 244 R HA -0.113 4.227 4.340 0.000 0.000 0.232 244 R C 1.509 177.645 176.300 -0.273 0.000 1.117 244 R CA 1.712 57.199 56.100 -1.023 0.000 0.981 244 R CB -0.343 29.376 30.300 -0.967 0.000 0.870 244 R HN 0.368 nan 8.270 nan 0.000 0.451 245 E N -0.745 119.345 120.200 -0.184 0.000 2.290 245 E HA 0.061 4.411 4.350 0.000 0.000 0.197 245 E C 1.692 178.320 176.600 0.047 0.000 0.948 245 E CA 0.248 56.634 56.400 -0.023 0.000 0.895 245 E CB 0.148 29.821 29.700 -0.044 0.000 0.865 245 E HN 0.099 nan 8.360 nan 0.000 0.486 246 R N 0.466 120.989 120.500 0.040 0.000 2.073 246 R HA -0.037 4.303 4.340 0.000 0.000 0.229 246 R C 1.860 178.243 176.300 0.138 0.000 1.120 246 R CA 0.984 57.137 56.100 0.087 0.000 0.967 246 R CB -0.126 30.230 30.300 0.092 0.000 0.862 246 R HN 0.036 nan 8.270 nan 0.000 0.436 247 V N 1.634 121.676 119.914 0.213 0.000 2.255 247 V HA -0.163 3.957 4.120 0.000 0.000 0.247 247 V C -0.913 175.342 176.094 0.269 0.000 1.051 247 V CA 1.940 64.408 62.300 0.281 0.000 1.018 247 V CB -1.100 31.025 31.823 0.504 0.000 0.641 247 V HN 0.318 nan 8.190 nan 0.000 0.445 248 P HA -0.182 nan 4.420 nan 0.000 0.216 248 P C 1.648 179.060 177.300 0.187 0.000 1.150 248 P CA 2.096 65.399 63.100 0.338 0.000 0.843 248 P CB -0.155 31.754 31.700 0.348 0.000 0.787 249 A N -1.152 121.754 122.820 0.144 0.000 1.930 249 A HA -0.150 4.170 4.320 0.000 0.000 0.217 249 A C 2.001 179.628 177.584 0.071 0.000 1.175 249 A CA 1.383 53.475 52.037 0.091 0.000 0.627 249 A CB -1.493 17.549 19.000 0.070 0.000 0.815 249 A HN 0.063 nan 8.150 nan 0.000 0.443 250 L N -0.453 120.813 121.223 0.072 0.000 2.056 250 L HA -0.083 4.258 4.340 0.000 0.000 0.207 250 L C 2.615 179.502 176.870 0.029 0.000 1.078 250 L CA 1.263 56.130 54.840 0.045 0.000 0.749 250 L CB -0.984 41.102 42.059 0.046 0.000 0.901 250 L HN 0.209 nan 8.230 nan 0.000 0.433 251 V N -0.675 119.250 119.914 0.019 0.000 2.261 251 V HA -0.271 3.849 4.120 0.000 0.000 0.246 251 V C 2.499 178.605 176.094 0.020 0.000 1.047 251 V CA 1.549 63.830 62.300 -0.031 0.000 1.015 251 V CB -0.488 31.262 31.823 -0.121 0.000 0.642 251 V HN 0.331 nan 8.190 nan 0.000 0.446 252 E N 0.446 120.682 120.200 0.060 0.000 2.118 252 E HA -0.186 4.164 4.350 0.000 0.000 0.195 252 E C 2.143 178.790 176.600 0.077 0.000 0.992 252 E CA 1.490 57.932 56.400 0.071 0.000 0.804 252 E CB -0.546 29.201 29.700 0.078 0.000 0.741 252 E HN 0.592 nan 8.360 nan 0.000 0.458 253 A N -0.741 122.125 122.820 0.077 0.000 2.172 253 A HA 0.188 4.509 4.320 0.000 0.000 0.216 253 A C 1.721 179.367 177.584 0.103 0.000 1.154 253 A CA 1.204 53.313 52.037 0.119 0.000 0.701 253 A CB -0.413 18.642 19.000 0.092 0.000 0.789 253 A HN 0.359 nan 8.150 nan 0.000 0.465 254 G N -2.442 106.389 108.800 0.050 0.000 2.138 254 G HA2 0.184 4.144 3.960 0.000 0.000 0.193 254 G HA3 0.184 4.144 3.960 0.000 0.000 0.193 254 G C 0.303 175.199 174.900 -0.006 0.000 0.998 254 G CA 0.092 45.203 45.100 0.018 0.000 0.668 254 G HN 1.545 nan 8.290 nan 0.000 0.516 255 A N 0.247 123.062 122.820 -0.008 0.000 2.546 255 A HA 0.483 4.803 4.320 0.000 0.000 0.243 255 A C 1.227 178.791 177.584 -0.033 0.000 1.063 255 A CA 0.967 52.989 52.037 -0.025 0.000 0.757 255 A CB 0.259 19.251 19.000 -0.013 0.000 0.991 255 A HN 0.295 nan 8.150 nan 0.000 0.503 256 D N 0.633 121.005 120.400 -0.047 0.000 2.249 256 D HA 0.097 4.737 4.640 0.000 0.000 0.205 256 D C 0.283 176.575 176.300 -0.014 0.000 0.962 256 D CA 1.287 55.264 54.000 -0.039 0.000 0.860 256 D CB 0.560 41.326 40.800 -0.056 0.000 0.955 256 D HN 0.323 nan 8.370 nan 0.000 0.505 257 V N 0.574 120.484 119.914 -0.006 0.000 3.077 257 V HA 0.365 4.485 4.120 0.000 0.000 0.299 257 V C -1.771 174.420 176.094 0.162 0.000 1.276 257 V CA -0.761 61.596 62.300 0.094 0.000 0.993 257 V CB 2.458 34.380 31.823 0.164 0.000 1.076 257 V HN -0.132 nan 8.190 nan 0.000 0.434 258 L N 4.222 125.575 121.223 0.217 0.000 2.303 258 L HA 0.851 5.191 4.340 0.000 0.000 0.266 258 L C -0.824 176.198 176.870 0.254 0.000 1.011 258 L CA -0.673 54.304 54.840 0.227 0.000 0.818 258 L CB 2.049 44.174 42.059 0.110 0.000 1.326 258 L HN 0.762 nan 8.230 nan 0.000 0.435 259 C N 2.005 121.415 119.300 0.183 0.000 2.716 259 C HA 0.471 4.931 4.460 0.000 0.000 0.366 259 C C -0.262 174.711 174.990 -0.028 0.000 1.073 259 C CA -0.586 58.420 59.018 -0.019 0.000 1.260 259 C CB 0.354 28.026 27.740 -0.113 0.000 1.755 259 C HN 0.656 nan 8.230 nan 0.000 0.475 260 I N 4.464 124.987 120.570 -0.079 0.000 2.598 260 I HA 0.124 4.294 4.170 0.000 0.000 0.284 260 I C 0.183 176.285 176.117 -0.025 0.000 1.140 260 I CA 0.840 62.120 61.300 -0.033 0.000 1.420 260 I CB 0.433 38.406 38.000 -0.045 0.000 1.387 260 I HN 0.623 nan 8.210 nan 0.000 0.553 261 D N 5.891 126.299 120.400 0.013 0.000 2.412 261 D HA 0.395 5.035 4.640 0.000 0.000 0.224 261 D C -0.732 175.587 176.300 0.031 0.000 1.093 261 D CA 0.067 54.078 54.000 0.019 0.000 0.850 261 D CB 0.888 41.712 40.800 0.040 0.000 1.046 261 D HN 0.454 nan 8.370 nan 0.000 0.507 262 S N 1.682 117.396 115.700 0.024 0.000 2.547 262 S HA 0.334 4.804 4.470 0.000 0.000 0.270 262 S C 0.781 175.399 174.600 0.029 0.000 1.150 262 S CA -0.134 58.086 58.200 0.034 0.000 0.850 262 S CB 0.944 64.171 63.200 0.045 0.000 1.118 262 S HN 0.300 nan 8.310 nan 0.000 0.461 263 S N 1.519 117.237 115.700 0.030 0.000 2.446 263 S HA 0.119 4.589 4.470 0.000 0.000 0.225 263 S C 0.290 174.908 174.600 0.031 0.000 1.016 263 S CA 0.784 58.999 58.200 0.023 0.000 0.943 263 S CB -0.277 62.933 63.200 0.017 0.000 0.786 263 S HN 0.701 nan 8.310 nan 0.000 0.508 264 D N 0.923 121.351 120.400 0.046 0.000 2.438 264 D HA 0.480 5.120 4.640 0.000 0.000 0.257 264 D C 0.801 177.159 176.300 0.098 0.000 1.148 264 D CA -0.436 53.604 54.000 0.068 0.000 0.902 264 D CB 0.762 41.597 40.800 0.059 0.000 1.062 264 D HN 0.139 nan 8.370 nan 0.000 0.518 265 G N 2.039 110.896 108.800 0.095 0.000 2.744 265 G HA2 -0.116 3.845 3.960 0.000 0.000 0.211 265 G HA3 -0.116 3.845 3.960 0.000 0.000 0.211 265 G C 0.534 175.546 174.900 0.185 0.000 1.143 265 G CA -0.200 44.964 45.100 0.106 0.000 0.788 265 G HN 0.431 nan 8.290 nan 0.000 0.534 266 F N 2.740 122.685 119.950 -0.008 0.000 2.662 266 F HA 0.545 5.072 4.527 0.000 0.000 0.365 266 F C 0.342 176.057 175.800 -0.142 0.000 1.222 266 F CA -1.351 56.596 58.000 -0.088 0.000 1.315 266 F CB -0.468 38.467 39.000 -0.108 0.000 1.711 266 F HN -0.032 nan 8.300 nan 0.000 0.651 267 S N 1.989 117.810 115.700 0.203 0.000 2.541 267 S HA 0.225 4.695 4.470 0.000 0.000 0.280 267 S C 0.910 175.622 174.600 0.186 0.000 1.112 267 S CA -0.637 57.636 58.200 0.121 0.000 0.925 267 S CB 1.392 64.733 63.200 0.235 0.000 1.067 267 S HN 0.614 nan 8.310 nan 0.000 0.479 268 E N 2.502 122.712 120.200 0.016 0.000 2.204 268 E HA -0.125 4.226 4.350 0.000 0.000 0.195 268 E C 0.625 177.228 176.600 0.004 0.000 0.990 268 E CA 1.315 57.731 56.400 0.026 0.000 0.821 268 E CB -0.023 29.555 29.700 -0.205 0.000 0.750 268 E HN 0.878 nan 8.360 nan 0.000 0.477 269 W N 1.043 122.402 121.300 0.098 0.000 2.363 269 W HA -0.157 4.503 4.660 0.000 0.000 0.296 269 W C 2.484 179.030 176.519 0.045 0.000 1.212 269 W CA 0.704 58.096 57.345 0.078 0.000 1.260 269 W CB 0.005 29.507 29.460 0.071 0.000 1.131 269 W HN 0.145 nan 8.180 nan 0.000 0.530 270 Q N 0.437 120.403 119.800 0.277 0.000 2.123 270 Q HA -0.176 4.164 4.340 0.000 0.000 0.199 270 Q C 2.076 178.111 176.000 0.060 0.000 0.966 270 Q CA 1.176 57.058 55.803 0.133 0.000 0.845 270 Q CB -0.418 28.396 28.738 0.126 0.000 0.907 270 Q HN 0.373 nan 8.270 nan 0.000 0.439 271 K N 1.266 121.729 120.400 0.106 0.000 2.057 271 K HA -0.137 4.183 4.320 0.000 0.000 0.207 271 K C 1.980 178.577 176.600 -0.004 0.000 1.049 271 K CA 0.969 57.249 56.287 -0.010 0.000 0.931 271 K CB -0.055 32.434 32.500 -0.018 0.000 0.714 271 K HN 0.100 nan 8.250 nan 0.000 0.440 272 I N 0.718 121.316 120.570 0.046 0.000 2.179 272 I HA -0.261 3.909 4.170 0.000 0.000 0.242 272 I C 2.143 178.255 176.117 -0.009 0.000 1.088 272 I CA 1.459 62.804 61.300 0.076 0.000 1.357 272 I CB -0.414 37.686 38.000 0.165 0.000 1.051 272 I HN 0.257 nan 8.210 nan 0.000 0.409 273 T N 1.185 115.621 114.554 -0.196 0.000 2.708 273 T HA -0.122 4.228 4.350 0.000 0.000 0.266 273 T C 1.918 176.452 174.700 -0.276 0.000 1.037 273 T CA 1.415 63.115 62.100 -0.667 0.000 1.146 273 T CB -0.272 68.216 68.868 -0.633 0.000 0.865 273 T HN 0.240 nan 8.240 nan 0.000 0.435 274 I N 1.131 121.625 120.570 -0.128 0.000 2.286 274 I HA -0.084 4.086 4.170 0.000 0.000 0.248 274 I C 2.866 178.987 176.117 0.006 0.000 1.115 274 I CA 1.135 62.402 61.300 -0.055 0.000 1.392 274 I CB -0.683 37.269 38.000 -0.080 0.000 1.065 274 I HN 0.310 nan 8.210 nan 0.000 0.418 275 G N 0.056 108.865 108.800 0.016 0.000 2.418 275 G HA2 -0.305 3.656 3.960 0.000 0.000 0.217 275 G HA3 -0.305 3.656 3.960 0.000 0.000 0.217 275 G C 1.441 176.409 174.900 0.114 0.000 1.158 275 G CA 0.390 45.519 45.100 0.048 0.000 0.771 275 G HN 0.501 nan 8.290 nan 0.000 0.545 276 W N 1.145 122.444 121.300 -0.003 0.000 2.363 276 W HA 0.032 4.692 4.660 0.000 0.000 0.296 276 W C 2.301 178.875 176.519 0.091 0.000 1.212 276 W CA 1.108 58.504 57.345 0.084 0.000 1.260 276 W CB -0.065 29.536 29.460 0.235 0.000 1.131 276 W HN 0.169 nan 8.180 nan 0.000 0.530 277 I N 0.444 121.183 120.570 0.283 0.000 2.315 277 I HA -0.289 3.881 4.170 0.000 0.000 0.248 277 I C 2.535 178.708 176.117 0.094 0.000 1.117 277 I CA 0.989 62.436 61.300 0.244 0.000 1.404 277 I CB -0.562 37.594 38.000 0.260 0.000 1.071 277 I HN -0.107 nan 8.210 nan 0.000 0.419 278 R N 0.639 121.159 120.500 0.034 0.000 2.075 278 R HA -0.169 4.172 4.340 0.000 0.000 0.232 278 R C 2.119 178.379 176.300 -0.067 0.000 1.126 278 R CA 1.254 57.356 56.100 0.003 0.000 0.963 278 R CB -0.621 29.679 30.300 -0.001 0.000 0.858 278 R HN 0.328 nan 8.270 nan 0.000 0.435 279 E N 1.064 121.186 120.200 -0.130 0.000 2.153 279 E HA -0.148 4.202 4.350 0.000 0.000 0.194 279 E C 1.825 178.241 176.600 -0.306 0.000 0.988 279 E CA 1.352 57.641 56.400 -0.186 0.000 0.811 279 E CB 0.077 29.668 29.700 -0.182 0.000 0.746 279 E HN -0.062 nan 8.360 nan 0.000 0.466 280 K N -1.003 119.098 120.400 -0.499 0.000 2.242 280 K HA -0.007 4.313 4.320 0.000 0.000 0.200 280 K C 0.526 176.702 176.600 -0.706 0.000 1.050 280 K CA 0.821 56.654 56.287 -0.757 0.000 0.981 280 K CB 0.207 31.916 32.500 -1.319 0.000 0.795 280 K HN 0.270 nan 8.250 nan 0.000 0.477 281 Y N -0.971 119.228 120.300 -0.169 0.000 2.563 281 Y HA 0.229 4.780 4.550 0.000 0.000 0.250 281 Y C 1.056 176.925 175.900 -0.052 0.000 1.126 281 Y CA 0.025 58.074 58.100 -0.085 0.000 1.231 281 Y CB 0.657 39.087 38.460 -0.049 0.000 1.288 281 Y HN 0.183 nan 8.280 nan 0.000 0.537 282 G N 1.064 109.901 108.800 0.062 0.000 2.574 282 G HA2 -0.319 3.641 3.960 0.000 0.000 0.282 282 G HA3 -0.319 3.641 3.960 0.000 0.000 0.282 282 G C 0.275 175.217 174.900 0.070 0.000 1.257 282 G CA 0.478 45.604 45.100 0.044 0.000 0.956 282 G HN 0.303 nan 8.290 nan 0.000 0.560 283 D N 0.586 121.021 120.400 0.058 0.000 2.336 283 D HA 0.085 4.725 4.640 0.000 0.000 0.228 283 D C 1.819 178.157 176.300 0.063 0.000 1.120 283 D CA 0.400 54.436 54.000 0.060 0.000 0.839 283 D CB 0.448 41.283 40.800 0.059 0.000 0.932 283 D HN 0.499 nan 8.370 nan 0.000 0.509 284 K N 0.361 120.803 120.400 0.070 0.000 2.243 284 K HA 0.012 4.332 4.320 0.000 0.000 0.201 284 K C 0.329 176.936 176.600 0.011 0.000 1.051 284 K CA 0.524 56.843 56.287 0.053 0.000 0.970 284 K CB 0.628 33.174 32.500 0.077 0.000 0.755 284 K HN -0.136 nan 8.250 nan 0.000 0.465 285 V N 3.304 123.216 119.914 -0.004 0.000 2.398 285 V HA 0.217 4.337 4.120 0.000 0.000 0.286 285 V C -0.600 175.495 176.094 0.001 0.000 1.026 285 V CA -0.960 61.296 62.300 -0.074 0.000 0.868 285 V CB 1.503 33.176 31.823 -0.250 0.000 0.982 285 V HN 0.072 nan 8.190 nan 0.000 0.443 286 K N 3.458 123.872 120.400 0.024 0.000 2.172 286 K HA 0.655 4.976 4.320 0.000 0.000 0.276 286 K C -0.693 175.944 176.600 0.062 0.000 1.013 286 K CA -0.451 55.877 56.287 0.069 0.000 0.913 286 K CB 2.155 34.728 32.500 0.122 0.000 1.055 286 K HN 0.447 nan 8.250 nan 0.000 0.461 287 V N 1.396 121.318 119.914 0.014 0.000 2.612 287 V HA 0.572 4.692 4.120 0.000 0.000 0.301 287 V C -0.271 175.650 176.094 -0.289 0.000 1.059 287 V CA -0.514 61.745 62.300 -0.068 0.000 0.886 287 V CB 1.711 33.505 31.823 -0.048 0.000 1.007 287 V HN 0.832 nan 8.190 nan 0.000 0.426 288 G N 4.549 112.975 108.800 -0.623 0.000 2.476 288 G HA2 0.815 4.776 3.960 0.000 0.000 0.286 288 G HA3 0.815 4.776 3.960 0.000 0.000 0.286 288 G C -0.283 174.197 174.900 -0.700 0.000 1.177 288 G CA 0.080 44.316 45.100 -1.439 0.000 0.870 288 G HN 1.564 nan 8.290 nan 0.000 0.528 289 A N -0.677 121.820 122.820 -0.540 0.000 2.532 289 A HA 1.070 5.390 4.320 0.000 0.000 0.290 289 A C 0.237 177.722 177.584 -0.164 0.000 1.143 289 A CA 0.088 51.968 52.037 -0.262 0.000 0.728 289 A CB 1.642 20.523 19.000 -0.198 0.000 1.317 289 A HN 2.491 nan 8.150 nan 0.000 0.414 290 G N -0.137 108.615 108.800 -0.080 0.000 2.357 290 G HA2 0.314 4.275 3.960 0.000 0.000 0.289 290 G HA3 0.314 4.275 3.960 0.000 0.000 0.289 290 G C -1.702 173.196 174.900 -0.002 0.000 1.302 290 G CA -0.808 44.272 45.100 -0.034 0.000 0.936 290 G HN 0.903 nan 8.290 nan 0.000 0.513 291 N N -0.459 118.247 118.700 0.010 0.000 2.508 291 N HA 0.776 5.516 4.740 0.000 0.000 0.285 291 N C 0.094 175.610 175.510 0.010 0.000 1.144 291 N CA -0.027 53.025 53.050 0.004 0.000 0.978 291 N CB 1.399 39.888 38.487 0.003 0.000 1.180 291 N HN 0.927 nan 8.380 nan 0.000 0.484 292 I N -2.829 117.737 120.570 -0.008 0.000 3.145 292 I HA 0.575 4.745 4.170 0.000 0.000 0.313 292 I C 0.399 176.503 176.117 -0.021 0.000 1.122 292 I CA -0.979 60.312 61.300 -0.016 0.000 0.987 292 I CB 1.501 39.449 38.000 -0.086 0.000 1.236 292 I HN 0.264 nan 8.210 nan 0.000 0.453 293 V N -1.962 117.940 119.914 -0.020 0.000 3.382 293 V HA 0.505 4.625 4.120 0.000 0.000 0.296 293 V C -0.695 175.375 176.094 -0.040 0.000 1.529 293 V CA 0.371 62.648 62.300 -0.039 0.000 1.048 293 V CB -0.691 31.101 31.823 -0.052 0.000 0.878 293 V HN 0.982 nan 8.190 nan 0.000 0.442 294 D N -0.711 119.677 120.400 -0.020 0.000 2.610 294 D HA 0.458 5.098 4.640 0.000 0.000 0.271 294 D C 1.279 177.580 176.300 0.003 0.000 1.174 294 D CA 0.107 54.107 54.000 0.001 0.000 0.949 294 D CB 1.195 42.032 40.800 0.061 0.000 1.430 294 D HN -0.002 nan 8.370 nan 0.000 0.467 295 G N -0.273 108.541 108.800 0.022 0.000 2.442 295 G HA2 -0.281 3.679 3.960 0.000 0.000 0.219 295 G HA3 -0.281 3.679 3.960 0.000 0.000 0.219 295 G C 1.072 176.007 174.900 0.058 0.000 1.141 295 G CA 0.882 46.007 45.100 0.041 0.000 0.763 295 G HN 0.610 nan 8.290 nan 0.000 0.554 296 E N -0.040 120.176 120.200 0.027 0.000 2.077 296 E HA -0.062 4.288 4.350 0.000 0.000 0.193 296 E C 2.794 179.147 176.600 -0.411 0.000 0.989 296 E CA 0.693 57.085 56.400 -0.014 0.000 0.800 296 E CB -0.314 29.491 29.700 0.175 0.000 0.746 296 E HN 0.398 nan 8.360 nan 0.000 0.452 297 G N 0.701 109.121 108.800 -0.632 0.000 2.402 297 G HA2 -0.276 3.685 3.960 0.000 0.000 0.216 297 G HA3 -0.276 3.685 3.960 0.000 0.000 0.216 297 G C 1.358 175.958 174.900 -0.500 0.000 1.162 297 G CA 0.500 44.945 45.100 -1.092 0.000 0.777 297 G HN 0.248 nan 8.290 nan 0.000 0.539 298 F N 1.924 121.665 119.950 -0.348 0.000 2.075 298 F HA -0.077 4.451 4.527 0.000 0.000 0.297 298 F C 2.727 178.347 175.800 -0.299 0.000 1.113 298 F CA 1.978 59.814 58.000 -0.273 0.000 1.218 298 F CB -0.228 38.638 39.000 -0.224 0.000 0.984 298 F HN 0.127 nan 8.300 nan 0.000 0.472 299 R N -0.545 119.849 120.500 -0.177 0.000 2.103 299 R HA -0.281 4.060 4.340 0.000 0.000 0.242 299 R C 2.236 178.380 176.300 -0.260 0.000 1.142 299 R CA 2.232 58.203 56.100 -0.216 0.000 0.960 299 R CB -1.560 28.769 30.300 0.048 0.000 0.858 299 R HN 0.530 nan 8.270 nan 0.000 0.439 300 Y N 0.401 120.503 120.300 -0.329 0.000 2.145 300 Y HA -0.117 4.434 4.550 0.000 0.000 0.286 300 Y C 1.740 177.486 175.900 -0.257 0.000 1.145 300 Y CA 1.990 59.958 58.100 -0.220 0.000 1.148 300 Y CB -0.116 38.238 38.460 -0.176 0.000 0.981 300 Y HN 0.070 nan 8.280 nan 0.000 0.507 301 L N -0.708 120.340 121.223 -0.291 0.000 2.217 301 L HA -0.120 4.220 4.340 0.000 0.000 0.211 301 L C 2.674 179.256 176.870 -0.480 0.000 1.107 301 L CA 0.770 55.401 54.840 -0.348 0.000 0.783 301 L CB -0.867 41.024 42.059 -0.280 0.000 0.919 301 L HN 0.316 nan 8.230 nan 0.000 0.442 302 A N 0.239 122.640 122.820 -0.699 0.000 1.855 302 A HA -0.213 4.107 4.320 0.000 0.000 0.215 302 A C 1.912 179.267 177.584 -0.383 0.000 1.191 302 A CA 1.841 53.421 52.037 -0.761 0.000 0.613 302 A CB -0.497 17.635 19.000 -1.446 0.000 0.829 302 A HN 0.311 nan 8.150 nan 0.000 0.442 303 D N 0.141 120.360 120.400 -0.302 0.000 2.218 303 D HA -0.037 4.603 4.640 0.000 0.000 0.204 303 D C 1.976 178.154 176.300 -0.203 0.000 0.976 303 D CA 1.333 55.248 54.000 -0.143 0.000 0.853 303 D CB -0.315 40.417 40.800 -0.113 0.000 0.939 303 D HN 0.445 nan 8.370 nan 0.000 0.481 304 A N -0.256 122.370 122.820 -0.323 0.000 2.168 304 A HA 0.304 4.625 4.320 0.000 0.000 0.215 304 A C 1.843 179.318 177.584 -0.182 0.000 1.152 304 A CA 1.441 53.302 52.037 -0.293 0.000 0.716 304 A CB -0.104 18.663 19.000 -0.388 0.000 0.794 304 A HN 0.292 nan 8.150 nan 0.000 0.465 305 G N -2.432 106.266 108.800 -0.170 0.000 2.163 305 G HA2 0.172 4.133 3.960 0.000 0.000 0.213 305 G HA3 0.172 4.133 3.960 0.000 0.000 0.213 305 G C 0.408 175.240 174.900 -0.114 0.000 0.991 305 G CA 0.138 45.173 45.100 -0.108 0.000 0.653 305 G HN 1.539 nan 8.290 nan 0.000 0.518 306 A N 0.237 122.950 122.820 -0.178 0.000 2.531 306 A HA 0.457 4.777 4.320 0.000 0.000 0.236 306 A C 1.199 178.709 177.584 -0.124 0.000 1.062 306 A CA 1.065 52.989 52.037 -0.189 0.000 0.760 306 A CB 0.258 19.100 19.000 -0.262 0.000 0.995 306 A HN 0.251 nan 8.150 nan 0.000 0.501 307 D N -0.022 120.326 120.400 -0.086 0.000 2.305 307 D HA 0.170 4.810 4.640 0.000 0.000 0.206 307 D C -0.147 176.283 176.300 0.215 0.000 0.974 307 D CA 1.389 55.429 54.000 0.067 0.000 0.871 307 D CB 0.074 40.949 40.800 0.126 0.000 0.947 307 D HN 0.566 nan 8.370 nan 0.000 0.516 308 F N -0.644 119.347 119.950 0.067 0.000 2.703 308 F HA 0.513 5.040 4.527 0.000 0.000 0.308 308 F C -1.987 173.822 175.800 0.014 0.000 1.126 308 F CA -1.421 56.639 58.000 0.100 0.000 0.959 308 F CB 0.758 39.934 39.000 0.293 0.000 1.297 308 F HN -0.370 nan 8.300 nan 0.000 0.441 309 I N 3.084 123.818 120.570 0.273 0.000 2.465 309 I HA 0.381 4.551 4.170 0.000 0.000 0.291 309 I C -0.629 175.581 176.117 0.156 0.000 1.014 309 I CA -0.920 60.434 61.300 0.089 0.000 1.093 309 I CB 2.202 40.199 38.000 -0.005 0.000 1.267 309 I HN 0.553 nan 8.210 nan 0.000 0.431 310 K N 6.600 127.061 120.400 0.102 0.000 2.172 310 K HA 0.594 4.915 4.320 0.000 0.000 0.276 310 K C -0.805 175.798 176.600 0.005 0.000 1.013 310 K CA -0.499 55.825 56.287 0.061 0.000 0.913 310 K CB 1.708 34.255 32.500 0.077 0.000 1.055 310 K HN 0.464 nan 8.250 nan 0.000 0.461 311 I N 1.161 121.717 120.570 -0.024 0.000 2.377 311 I HA 0.429 4.600 4.170 0.000 0.000 0.293 311 I C 0.198 176.294 176.117 -0.035 0.000 0.987 311 I CA -0.355 60.926 61.300 -0.033 0.000 1.185 311 I CB 1.902 39.872 38.000 -0.051 0.000 1.341 311 I HN 0.754 nan 8.210 nan 0.000 0.455 312 G N 6.785 115.562 108.800 -0.038 0.000 2.677 312 G HA2 0.178 4.138 3.960 0.000 0.000 0.321 312 G HA3 0.178 4.138 3.960 0.000 0.000 0.321 312 G C -1.274 173.607 174.900 -0.031 0.000 1.449 312 G CA -0.892 44.181 45.100 -0.045 0.000 1.064 312 G HN 0.486 nan 8.290 nan 0.000 0.627 313 I N 2.030 122.575 120.570 -0.043 0.000 2.534 313 I HA 0.558 4.728 4.170 0.000 0.000 0.286 313 I C 1.071 177.163 176.117 -0.042 0.000 1.094 313 I CA 0.210 61.492 61.300 -0.030 0.000 1.055 313 I CB 1.848 39.836 38.000 -0.020 0.000 1.225 313 I HN 1.785 nan 8.210 nan 0.000 0.435 314 G N 3.877 112.657 108.800 -0.032 0.000 2.176 314 G HA2 -0.233 3.727 3.960 0.000 0.000 0.253 314 G HA3 -0.233 3.727 3.960 0.000 0.000 0.253 314 G C 0.904 175.778 174.900 -0.042 0.000 0.979 314 G CA 0.297 45.376 45.100 -0.035 0.000 0.641 314 G HN 0.880 nan 8.290 nan 0.000 0.530 315 G N 0.458 109.227 108.800 -0.052 0.000 2.838 315 G HA2 0.486 4.446 3.960 0.000 0.000 0.210 315 G HA3 0.486 4.446 3.960 0.000 0.000 0.210 315 G C 1.114 176.000 174.900 -0.023 0.000 1.153 315 G CA 0.969 46.031 45.100 -0.063 0.000 0.778 315 G HN 1.330 nan 8.290 nan 0.000 0.539 316 G N 0.599 109.399 108.800 -0.001 0.000 2.559 316 G HA2 0.282 4.243 3.960 0.000 0.000 0.235 316 G HA3 0.282 4.243 3.960 0.000 0.000 0.235 316 G C 1.358 176.282 174.900 0.040 0.000 1.266 316 G CA 0.604 45.723 45.100 0.031 0.000 0.847 316 G HN 0.466 nan 8.290 nan 0.000 0.583 317 S N 1.184 116.929 115.700 0.075 0.000 2.423 317 S HA -0.067 4.403 4.470 0.000 0.000 0.231 317 S C 1.329 175.983 174.600 0.090 0.000 1.014 317 S CA 1.013 59.262 58.200 0.083 0.000 0.965 317 S CB -0.425 62.840 63.200 0.108 0.000 0.785 317 S HN 0.699 nan 8.310 nan 0.000 0.495 321 T N 1.442 115.991 114.554 -0.007 0.000 2.635 321 T HA -0.263 4.088 4.350 0.000 0.000 0.265 321 T C 1.333 176.027 174.700 -0.011 0.000 1.058 321 T CA 1.867 63.960 62.100 -0.012 0.000 1.162 321 T CB -0.239 68.617 68.868 -0.020 0.000 0.859 321 T HN 0.463 nan 8.240 nan 0.000 0.449 322 R N 1.763 122.258 120.500 -0.008 0.000 4.902 322 R HA 0.247 4.587 4.340 0.000 0.000 0.201 322 R C 1.197 177.496 176.300 -0.001 0.000 2.020 322 R CA 0.277 56.374 56.100 -0.006 0.000 1.674 322 R CB -0.133 30.165 30.300 -0.005 0.000 1.349 322 R HN 0.576 nan 8.270 nan 0.000 0.813 323 E N -1.007 119.192 120.200 -0.001 0.000 2.371 323 E HA -0.027 4.324 4.350 0.000 0.000 0.174 323 E C 0.327 176.928 176.600 0.002 0.000 0.913 323 E CA 0.044 56.447 56.400 0.005 0.000 1.371 323 E CB 0.453 30.159 29.700 0.010 0.000 1.791 323 E HN 0.141 nan 8.360 nan 0.000 0.765 324 Q N 0.364 120.160 119.800 -0.006 0.000 2.679 324 Q HA 0.310 4.650 4.340 0.000 0.000 0.255 324 Q C 0.940 176.922 176.000 -0.029 0.000 1.053 324 Q CA 0.127 55.921 55.803 -0.015 0.000 0.620 324 Q CB 0.106 28.837 28.738 -0.012 0.000 3.775 324 Q HN -0.046 nan 8.270 nan 0.000 0.446 325 K N -0.407 119.975 120.400 -0.030 0.000 2.402 325 K HA 0.250 4.570 4.320 0.000 0.000 0.204 325 K C 0.164 176.747 176.600 -0.027 0.000 1.056 325 K CA 0.461 56.726 56.287 -0.036 0.000 1.069 325 K CB 1.220 33.695 32.500 -0.042 0.000 0.888 325 K HN 0.642 nan 8.250 nan 0.000 0.546 326 G N 3.299 112.086 108.800 -0.022 0.000 2.246 326 G HA2 -0.245 3.715 3.960 0.000 0.000 0.273 326 G HA3 -0.245 3.715 3.960 0.000 0.000 0.273 326 G C 0.038 174.925 174.900 -0.022 0.000 1.055 326 G CA 0.576 45.664 45.100 -0.019 0.000 0.851 326 G HN 0.457 nan 8.290 nan 0.000 0.500 327 I N -2.800 117.756 120.570 -0.023 0.000 2.603 327 I HA 0.981 5.151 4.170 0.000 0.000 0.300 327 I C 0.603 176.702 176.117 -0.030 0.000 1.017 327 I CA -0.563 60.722 61.300 -0.024 0.000 1.098 327 I CB 2.360 40.349 38.000 -0.018 0.000 1.279 327 I HN 1.156 nan 8.210 nan 0.000 0.437 328 G N 3.728 112.504 108.800 -0.039 0.000 2.362 328 G HA2 0.341 4.301 3.960 0.000 0.000 0.288 328 G HA3 0.341 4.301 3.960 0.000 0.000 0.288 328 G C -1.795 173.055 174.900 -0.083 0.000 1.305 328 G CA -1.021 44.046 45.100 -0.054 0.000 0.910 328 G HN 0.964 nan 8.290 nan 0.000 0.518 329 R N -0.879 119.560 120.500 -0.102 0.000 2.644 329 R HA 0.536 4.876 4.340 0.000 0.000 0.257 329 R C 0.307 176.517 176.300 -0.150 0.000 1.082 329 R CA -0.156 55.861 56.100 -0.139 0.000 0.927 329 R CB 1.175 31.381 30.300 -0.156 0.000 1.258 329 R HN 1.742 nan 8.270 nan 0.000 0.459 330 G N 2.071 110.774 108.800 -0.161 0.000 2.224 330 G HA2 -0.133 3.828 3.960 0.000 0.000 0.239 330 G HA3 -0.133 3.828 3.960 0.000 0.000 0.239 330 G C 0.568 175.325 174.900 -0.238 0.000 1.240 330 G CA 0.049 45.044 45.100 -0.175 0.000 0.896 330 G HN 0.736 nan 8.290 nan 0.000 0.496 331 Q N 2.759 122.346 119.800 -0.356 0.000 2.112 331 Q HA -0.170 4.170 4.340 0.000 0.000 0.206 331 Q C 2.720 178.370 176.000 -0.584 0.000 0.987 331 Q CA 2.689 58.188 55.803 -0.506 0.000 0.858 331 Q CB -0.380 27.901 28.738 -0.761 0.000 0.905 331 Q HN 0.727 nan 8.270 nan 0.000 0.420 332 A N -0.859 121.563 122.820 -0.664 0.000 1.865 332 A HA -0.218 4.102 4.320 0.000 0.000 0.217 332 A C 2.334 179.826 177.584 -0.153 0.000 1.191 332 A CA 2.168 53.986 52.037 -0.364 0.000 0.623 332 A CB -1.241 17.708 19.000 -0.085 0.000 0.826 332 A HN 0.506 nan 8.150 nan 0.000 0.444 333 T N 0.399 114.910 114.554 -0.072 0.000 2.759 333 T HA -0.051 4.299 4.350 0.000 0.000 0.269 333 T C 2.178 176.824 174.700 -0.089 0.000 1.042 333 T CA 1.648 63.725 62.100 -0.038 0.000 1.140 333 T CB -0.507 68.333 68.868 -0.047 0.000 0.864 333 T HN 0.623 nan 8.240 nan 0.000 0.455 334 A N 1.050 123.792 122.820 -0.130 0.000 1.865 334 A HA -0.077 4.243 4.320 0.000 0.000 0.217 334 A C 2.610 180.134 177.584 -0.101 0.000 1.191 334 A CA 1.615 53.581 52.037 -0.119 0.000 0.623 334 A CB -1.101 17.820 19.000 -0.132 0.000 0.826 334 A HN 0.352 nan 8.150 nan 0.000 0.444 335 V N 0.276 120.129 119.914 -0.103 0.000 2.261 335 V HA -0.285 3.835 4.120 0.000 0.000 0.246 335 V C 2.451 178.494 176.094 -0.085 0.000 1.047 335 V CA 2.101 64.356 62.300 -0.075 0.000 1.015 335 V CB -0.757 31.059 31.823 -0.011 0.000 0.642 335 V HN 0.574 nan 8.190 nan 0.000 0.446 336 I N 0.395 120.918 120.570 -0.079 0.000 2.208 336 I HA -0.281 3.889 4.170 0.000 0.000 0.245 336 I C 2.396 178.471 176.117 -0.070 0.000 1.097 336 I CA 2.134 63.391 61.300 -0.072 0.000 1.363 336 I CB -0.449 37.515 38.000 -0.060 0.000 1.051 336 I HN 0.394 nan 8.210 nan 0.000 0.413 337 D N 0.532 120.893 120.400 -0.065 0.000 2.117 337 D HA -0.124 4.516 4.640 0.000 0.000 0.198 337 D C 2.178 178.415 176.300 -0.106 0.000 0.982 337 D CA 1.125 55.090 54.000 -0.057 0.000 0.828 337 D CB 0.063 40.841 40.800 -0.036 0.000 0.967 337 D HN 0.073 nan 8.370 nan 0.000 0.464 338 V N -0.025 119.808 119.914 -0.135 0.000 2.358 338 V HA -0.183 3.937 4.120 0.000 0.000 0.246 338 V C 2.695 178.560 176.094 -0.382 0.000 1.047 338 V CA 1.153 63.317 62.300 -0.227 0.000 1.035 338 V CB -0.348 31.384 31.823 -0.152 0.000 0.658 338 V HN 0.117 nan 8.190 nan 0.000 0.452 339 V N 0.348 120.107 119.914 -0.259 0.000 2.392 339 V HA -0.275 3.845 4.120 0.000 0.000 0.249 339 V C 2.687 178.646 176.094 -0.226 0.000 1.059 339 V CA 2.052 64.202 62.300 -0.250 0.000 1.051 339 V CB -1.034 30.705 31.823 -0.140 0.000 0.658 339 V HN 0.570 nan 8.190 nan 0.000 0.455 340 A N -0.329 122.395 122.820 -0.161 0.000 1.902 340 A HA -0.239 4.081 4.320 0.000 0.000 0.217 340 A C 2.186 179.693 177.584 -0.128 0.000 1.181 340 A CA 1.989 53.965 52.037 -0.101 0.000 0.623 340 A CB -0.452 18.516 19.000 -0.053 0.000 0.818 340 A HN 0.537 nan 8.150 nan 0.000 0.443 341 E N -0.188 119.884 120.200 -0.214 0.000 2.106 341 E HA -0.150 4.201 4.350 0.000 0.000 0.192 341 E C 2.215 178.602 176.600 -0.354 0.000 0.984 341 E CA 1.045 57.318 56.400 -0.211 0.000 0.806 341 E CB -0.224 29.354 29.700 -0.204 0.000 0.750 341 E HN 0.410 nan 8.360 nan 0.000 0.458 342 R N 0.555 120.576 120.500 -0.798 0.000 2.081 342 R HA -0.094 4.246 4.340 0.000 0.000 0.235 342 R C 1.342 177.561 176.300 -0.135 0.000 1.131 342 R CA 1.501 57.118 56.100 -0.806 0.000 0.960 342 R CB -0.499 29.240 30.300 -0.936 0.000 0.856 342 R HN 0.212 nan 8.270 nan 0.000 0.436 343 N N 1.067 119.715 118.700 -0.087 0.000 2.216 343 N HA -0.143 4.597 4.740 0.000 0.000 0.183 343 N C 1.639 177.254 175.510 0.175 0.000 1.017 343 N CA 1.000 54.109 53.050 0.098 0.000 0.861 343 N CB -0.219 38.304 38.487 0.060 0.000 0.986 343 N HN 0.316 nan 8.380 nan 0.000 0.428 344 K N -0.129 120.333 120.400 0.103 0.000 2.057 344 K HA -0.156 4.164 4.320 0.000 0.000 0.206 344 K C 2.009 178.708 176.600 0.165 0.000 1.050 344 K CA 0.870 57.224 56.287 0.112 0.000 0.935 344 K CB -0.224 32.325 32.500 0.082 0.000 0.715 344 K HN 0.096 nan 8.250 nan 0.000 0.439 345 Y N 0.424 120.779 120.300 0.091 0.000 2.181 345 Y HA -0.264 4.286 4.550 0.000 0.000 0.288 345 Y C 1.948 177.932 175.900 0.141 0.000 1.146 345 Y CA 1.898 60.083 58.100 0.141 0.000 1.164 345 Y CB -0.413 38.219 38.460 0.287 0.000 0.982 345 Y HN 0.168 nan 8.280 nan 0.000 0.515 346 F N 1.266 121.313 119.950 0.163 0.000 2.126 346 F HA -0.205 4.322 4.527 0.000 0.000 0.299 346 F C 2.138 177.948 175.800 0.016 0.000 1.096 346 F CA 2.071 60.126 58.000 0.091 0.000 1.255 346 F CB -0.405 38.688 39.000 0.156 0.000 0.997 346 F HN 0.054 nan 8.300 nan 0.000 0.479 347 E N 0.466 120.627 120.200 -0.065 0.000 2.204 347 E HA -0.182 4.168 4.350 0.000 0.000 0.194 347 E C 1.981 178.464 176.600 -0.196 0.000 0.989 347 E CA 1.495 57.792 56.400 -0.171 0.000 0.824 347 E CB -0.355 29.345 29.700 -0.000 0.000 0.756 347 E HN 0.678 nan 8.360 nan 0.000 0.477 348 E N -0.010 120.084 120.200 -0.177 0.000 2.122 348 E HA -0.056 4.295 4.350 0.000 0.000 0.190 348 E C 1.898 178.345 176.600 -0.256 0.000 0.977 348 E CA 1.469 57.757 56.400 -0.187 0.000 0.820 348 E CB 0.068 29.669 29.700 -0.166 0.000 0.770 348 E HN 0.237 nan 8.360 nan 0.000 0.462 349 T N -3.531 110.806 114.554 -0.362 0.000 2.985 349 T HA 0.324 4.674 4.350 0.000 0.000 0.254 349 T C 1.572 176.110 174.700 -0.270 0.000 1.021 349 T CA 0.368 62.264 62.100 -0.341 0.000 0.957 349 T CB 0.882 69.441 68.868 -0.515 0.000 1.047 349 T HN 0.267 nan 8.240 nan 0.000 0.511 350 G N 1.703 110.275 108.800 -0.380 0.000 2.162 350 G HA2 -0.205 3.755 3.960 0.000 0.000 0.260 350 G HA3 -0.205 3.755 3.960 0.000 0.000 0.260 350 G C -0.017 174.824 174.900 -0.098 0.000 0.976 350 G CA 0.248 45.105 45.100 -0.405 0.000 0.655 350 G HN 0.677 nan 8.290 nan 0.000 0.533 351 I N 0.355 120.945 120.570 0.033 0.000 2.321 351 I HA 0.417 4.587 4.170 0.000 0.000 0.291 351 I C -0.065 176.330 176.117 0.463 0.000 0.998 351 I CA -1.181 60.255 61.300 0.226 0.000 1.227 351 I CB 1.181 39.297 38.000 0.193 0.000 1.368 351 I HN 0.118 nan 8.210 nan 0.000 0.466 352 Y N 7.875 128.244 120.300 0.115 0.000 2.353 352 Y HA 0.548 5.098 4.550 0.000 0.000 0.340 352 Y C -0.442 175.346 175.900 -0.187 0.000 0.972 352 Y CA -0.546 57.455 58.100 -0.165 0.000 1.157 352 Y CB 0.743 38.689 38.460 -0.856 0.000 1.157 352 Y HN 0.376 nan 8.280 nan 0.000 0.495 353 I N 9.746 130.078 120.570 -0.398 0.000 2.330 353 I HA 0.324 4.494 4.170 0.000 0.000 0.289 353 I C -2.351 173.602 176.117 -0.273 0.000 1.001 353 I CA -2.310 58.890 61.300 -0.166 0.000 1.193 353 I CB 1.375 39.384 38.000 0.015 0.000 1.345 353 I HN 0.499 nan 8.210 nan 0.000 0.461 354 P HA 0.065 nan 4.420 nan 0.000 0.268 354 P C -0.749 176.605 177.300 0.090 0.000 1.205 354 P CA -0.137 63.052 63.100 0.149 0.000 0.771 354 P CB 0.767 32.747 31.700 0.467 0.000 0.858 355 V N 0.657 120.521 119.914 -0.083 0.000 2.769 355 V HA 0.640 4.760 4.120 0.000 0.000 0.312 355 V C -0.786 174.991 176.094 -0.529 0.000 1.061 355 V CA -0.960 61.241 62.300 -0.166 0.000 0.931 355 V CB 1.721 33.477 31.823 -0.111 0.000 1.010 355 V HN 0.696 nan 8.190 nan 0.000 0.433 356 C N 3.583 122.557 119.300 -0.544 0.000 2.345 356 C HA 0.735 5.195 4.460 0.000 0.000 0.323 356 C C 0.558 175.375 174.990 -0.288 0.000 1.276 356 C CA 0.083 58.652 59.018 -0.748 0.000 1.543 356 C CB 0.696 27.956 27.740 -0.800 0.000 2.211 356 C HN 1.211 nan 8.230 nan 0.000 0.493 357 S N 3.937 119.515 115.700 -0.203 0.000 2.416 357 S HA 0.295 4.765 4.470 0.000 0.000 0.287 357 S C -0.562 174.034 174.600 -0.006 0.000 1.139 357 S CA -0.059 58.115 58.200 -0.043 0.000 1.058 357 S CB -0.020 63.214 63.200 0.057 0.000 0.967 357 S HN 0.871 nan 8.310 nan 0.000 0.495 358 D N 3.876 124.279 120.400 0.004 0.000 2.392 358 D HA 0.602 5.242 4.640 0.000 0.000 0.228 358 D C 0.392 176.718 176.300 0.043 0.000 1.074 358 D CA 0.921 54.938 54.000 0.028 0.000 0.838 358 D CB 0.687 41.495 40.800 0.015 0.000 1.067 358 D HN 0.929 nan 8.370 nan 0.000 0.511 359 G N 1.992 110.833 108.800 0.069 0.000 2.730 359 G HA2 0.371 4.331 3.960 0.000 0.000 0.686 359 G HA3 0.371 4.331 3.960 0.000 0.000 0.686 359 G C 0.735 175.686 174.900 0.086 0.000 1.343 359 G CA 0.019 45.160 45.100 0.067 0.000 0.826 359 G HN 1.471 nan 8.290 nan 0.000 0.582 360 G N -1.311 107.530 108.800 0.069 0.000 2.176 360 G HA2 -0.102 3.859 3.960 0.000 0.000 0.253 360 G HA3 -0.102 3.859 3.960 0.000 0.000 0.253 360 G C 0.515 175.514 174.900 0.165 0.000 0.979 360 G CA 0.599 45.745 45.100 0.076 0.000 0.641 360 G HN 1.647 nan 8.290 nan 0.000 0.530 361 I N 1.961 122.608 120.570 0.128 0.000 2.421 361 I HA 0.221 4.391 4.170 0.000 0.000 0.291 361 I C 1.627 177.772 176.117 0.046 0.000 1.089 361 I CA 0.177 61.532 61.300 0.091 0.000 1.354 361 I CB 0.896 38.871 38.000 -0.041 0.000 1.413 361 I HN -0.043 nan 8.210 nan 0.000 0.513 362 V N 7.141 127.118 119.914 0.104 0.000 3.048 362 V HA 0.065 4.185 4.120 0.000 0.000 0.241 362 V C -0.047 175.741 176.094 -0.511 0.000 1.129 362 V CA 0.675 62.819 62.300 -0.260 0.000 1.128 362 V CB -0.179 31.385 31.823 -0.432 0.000 0.849 362 V HN 0.510 nan 8.190 nan 0.000 0.475 363 Y N -0.230 119.886 120.300 -0.307 0.000 2.562 363 Y HA 0.451 5.001 4.550 0.000 0.000 0.343 363 Y C 1.128 176.852 175.900 -0.294 0.000 1.025 363 Y CA -1.698 56.204 58.100 -0.329 0.000 1.082 363 Y CB 0.581 38.797 38.460 -0.407 0.000 1.264 363 Y HN -0.131 nan 8.280 nan 0.000 0.478 364 D N 0.304 120.749 120.400 0.074 0.000 2.149 364 D HA -0.233 4.407 4.640 0.000 0.000 0.198 364 D C 1.803 178.099 176.300 -0.007 0.000 0.990 364 D CA 1.924 55.936 54.000 0.020 0.000 0.839 364 D CB -0.247 40.595 40.800 0.071 0.000 0.948 364 D HN 0.799 nan 8.370 nan 0.000 0.460 365 Y N 0.117 120.384 120.300 -0.055 0.000 2.497 365 Y HA -0.099 4.451 4.550 0.000 0.000 0.292 365 Y C 1.916 177.816 175.900 -0.001 0.000 1.137 365 Y CA 1.038 59.114 58.100 -0.040 0.000 1.285 365 Y CB -0.601 37.837 38.460 -0.037 0.000 0.991 365 Y HN 0.005 nan 8.280 nan 0.000 0.556 366 H N 0.382 119.062 119.070 -0.649 0.000 2.457 366 H HA -0.054 4.502 4.556 0.000 0.000 0.294 366 H C 1.952 176.891 175.328 -0.649 0.000 1.064 366 H CA 1.539 57.132 56.048 -0.758 0.000 1.330 366 H CB -0.274 29.112 29.762 -0.626 0.000 1.395 366 H HN 0.505 nan 8.280 nan 0.000 0.541 367 M N -0.352 119.084 119.600 -0.272 0.000 2.067 367 M HA -0.149 4.331 4.480 0.000 0.000 0.260 367 M C 2.212 178.396 176.300 -0.194 0.000 1.069 367 M CA 1.960 57.116 55.300 -0.241 0.000 1.117 367 M CB -0.372 32.123 32.600 -0.174 0.000 1.334 367 M HN 0.118 nan 8.290 nan 0.000 0.407 368 T N 1.391 115.878 114.554 -0.112 0.000 2.720 368 T HA -0.118 4.232 4.350 0.000 0.000 0.268 368 T C 1.866 176.516 174.700 -0.082 0.000 1.037 368 T CA 1.178 63.245 62.100 -0.055 0.000 1.144 368 T CB -0.432 68.449 68.868 0.020 0.000 0.864 368 T HN 0.288 nan 8.240 nan 0.000 0.444 369 L N 0.693 121.840 121.223 -0.127 0.000 1.994 369 L HA -0.128 4.212 4.340 0.000 0.000 0.208 369 L C 3.119 179.849 176.870 -0.234 0.000 1.071 369 L CA 1.375 56.125 54.840 -0.150 0.000 0.745 369 L CB -0.770 41.188 42.059 -0.168 0.000 0.892 369 L HN 0.267 nan 8.230 nan 0.000 0.431 370 A N 0.165 122.714 122.820 -0.452 0.000 1.892 370 A HA -0.213 4.107 4.320 0.000 0.000 0.218 370 A C 2.225 179.735 177.584 -0.124 0.000 1.188 370 A CA 1.728 53.582 52.037 -0.305 0.000 0.631 370 A CB -0.818 17.943 19.000 -0.399 0.000 0.822 370 A HN 0.379 nan 8.150 nan 0.000 0.447 371 L N -0.963 120.189 121.223 -0.118 0.000 2.056 371 L HA -0.168 4.172 4.340 0.000 0.000 0.207 371 L C 3.100 179.945 176.870 -0.041 0.000 1.078 371 L CA 1.061 55.866 54.840 -0.057 0.000 0.749 371 L CB -0.610 41.424 42.059 -0.041 0.000 0.901 371 L HN 0.429 nan 8.230 nan 0.000 0.433 372 A N -0.211 122.580 122.820 -0.049 0.000 1.933 372 A HA -0.208 4.113 4.320 0.000 0.000 0.218 372 A C 2.233 179.794 177.584 -0.039 0.000 1.175 372 A CA 1.686 53.703 52.037 -0.033 0.000 0.628 372 A CB -0.520 18.465 19.000 -0.026 0.000 0.814 372 A HN 0.393 nan 8.150 nan 0.000 0.444 373 M N -1.613 117.954 119.600 -0.055 0.000 2.630 373 M HA 0.109 4.590 4.480 0.000 0.000 0.254 373 M C 1.448 177.720 176.300 -0.046 0.000 1.092 373 M CA 1.015 56.279 55.300 -0.060 0.000 1.087 373 M CB 0.187 32.749 32.600 -0.064 0.000 1.453 373 M HN 0.649 nan 8.290 nan 0.000 0.509 374 G N -0.363 108.416 108.800 -0.035 0.000 2.296 374 G HA2 -0.103 3.858 3.960 0.000 0.000 0.188 374 G HA3 -0.103 3.858 3.960 0.000 0.000 0.188 374 G C 0.193 175.074 174.900 -0.031 0.000 1.000 374 G CA -0.269 44.814 45.100 -0.028 0.000 0.672 374 G HN 0.618 nan 8.290 nan 0.000 0.483 375 A N 0.773 123.564 122.820 -0.049 0.000 2.511 375 A HA 0.502 4.823 4.320 0.000 0.000 0.242 375 A C 1.146 178.706 177.584 -0.041 0.000 1.069 375 A CA 0.988 52.976 52.037 -0.083 0.000 0.763 375 A CB 0.211 19.155 19.000 -0.093 0.000 1.001 375 A HN 0.275 nan 8.150 nan 0.000 0.498 376 D N 0.706 121.079 120.400 -0.045 0.000 2.162 376 D HA 0.111 4.751 4.640 0.000 0.000 0.203 376 D C 0.128 176.563 176.300 0.226 0.000 0.967 376 D CA 1.585 55.663 54.000 0.129 0.000 0.840 376 D CB 0.045 41.011 40.800 0.277 0.000 0.972 376 D HN 0.634 nan 8.370 nan 0.000 0.482 377 F N -0.774 119.170 119.950 -0.009 0.000 2.715 377 F HA 0.587 5.114 4.527 0.000 0.000 0.318 377 F C -1.348 174.437 175.800 -0.025 0.000 1.141 377 F CA -1.464 56.521 58.000 -0.025 0.000 0.950 377 F CB 0.992 39.967 39.000 -0.042 0.000 1.374 377 F HN -0.399 nan 8.300 nan 0.000 0.477 378 I N 2.443 123.127 120.570 0.190 0.000 2.509 378 I HA 0.453 4.624 4.170 0.000 0.000 0.293 378 I C -0.869 175.353 176.117 0.174 0.000 1.020 378 I CA -0.823 60.526 61.300 0.081 0.000 1.088 378 I CB 2.131 40.134 38.000 0.005 0.000 1.267 378 I HN 0.734 nan 8.210 nan 0.000 0.430 379 M N 6.940 126.618 119.600 0.130 0.000 2.180 379 M HA 0.608 5.088 4.480 0.000 0.000 0.350 379 M C -1.904 174.496 176.300 0.168 0.000 1.125 379 M CA -0.433 54.974 55.300 0.178 0.000 1.031 379 M CB 1.014 33.687 32.600 0.122 0.000 1.623 379 M HN 0.430 nan 8.290 nan 0.000 0.451 380 L N 4.207 125.593 121.223 0.271 0.000 2.381 380 L HA 0.708 5.048 4.340 0.000 0.000 0.268 380 L C 0.450 177.520 176.870 0.333 0.000 0.997 380 L CA -0.186 54.800 54.840 0.243 0.000 0.818 380 L CB 2.061 44.190 42.059 0.117 0.000 1.310 380 L HN 0.861 nan 8.230 nan 0.000 0.416 381 G N 0.371 109.289 108.800 0.197 0.000 2.797 381 G HA2 0.028 3.988 3.960 0.000 0.000 0.211 381 G HA3 0.028 3.988 3.960 0.000 0.000 0.211 381 G C 1.275 176.112 174.900 -0.106 0.000 1.236 381 G CA 0.231 45.437 45.100 0.176 0.000 0.833 381 G HN 0.559 nan 8.290 nan 0.000 0.624 382 R N -0.661 119.650 120.500 -0.317 0.000 2.096 382 R HA -0.199 4.142 4.340 0.000 0.000 0.240 382 R C 2.195 178.194 176.300 -0.501 0.000 1.139 382 R CA 1.984 57.635 56.100 -0.748 0.000 0.952 382 R CB -0.718 29.325 30.300 -0.427 0.000 0.854 382 R HN 0.389 nan 8.270 nan 0.000 0.436 383 Y N 0.316 120.351 120.300 -0.443 0.000 2.102 383 Y HA -0.287 4.263 4.550 0.000 0.000 0.280 383 Y C 1.688 177.029 175.900 -0.932 0.000 1.178 383 Y CA 2.314 60.063 58.100 -0.584 0.000 1.146 383 Y CB -0.437 37.691 38.460 -0.553 0.000 0.968 383 Y HN 0.066 nan 8.280 nan 0.000 0.504 384 F N -0.578 119.126 119.950 -0.410 0.000 2.512 384 F HA 0.087 4.614 4.527 0.000 0.000 0.296 384 F C 2.458 177.897 175.800 -0.601 0.000 1.110 384 F CA 0.723 58.386 58.000 -0.562 0.000 1.446 384 F CB -0.956 38.032 39.000 -0.020 0.000 1.092 384 F HN 0.135 nan 8.300 nan 0.000 0.554 385 A N 0.463 123.067 122.820 -0.360 0.000 1.972 385 A HA -0.184 4.136 4.320 0.000 0.000 0.219 385 A C 2.217 179.628 177.584 -0.289 0.000 1.169 385 A CA 1.268 53.120 52.037 -0.308 0.000 0.635 385 A CB -0.622 18.071 19.000 -0.512 0.000 0.810 385 A HN 0.327 nan 8.150 nan 0.000 0.446 386 R N -1.453 118.745 120.500 -0.503 0.000 2.285 386 R HA 0.012 4.352 4.340 0.000 0.000 0.213 386 R C -0.462 175.769 176.300 -0.114 0.000 1.068 386 R CA 0.164 56.059 56.100 -0.342 0.000 1.004 386 R CB -0.204 29.803 30.300 -0.488 0.000 0.873 386 R HN 0.454 nan 8.270 nan 0.000 0.467 387 F N 0.561 120.484 119.950 -0.045 0.000 2.371 387 F HA 0.083 4.610 4.527 0.000 0.000 0.329 387 F C 1.751 177.626 175.800 0.125 0.000 1.107 387 F CA -1.703 56.291 58.000 -0.011 0.000 1.137 387 F CB 0.559 39.553 39.000 -0.010 0.000 1.214 387 F HN -0.189 nan 8.300 nan 0.000 0.536 388 E N 1.144 121.586 120.200 0.404 0.000 2.130 388 E HA -0.249 4.101 4.350 0.000 0.000 0.196 388 E C 1.350 178.074 176.600 0.207 0.000 0.998 388 E CA 1.923 58.535 56.400 0.353 0.000 0.806 388 E CB -0.078 29.793 29.700 0.284 0.000 0.738 388 E HN 0.654 nan 8.360 nan 0.000 0.459 389 E N 0.201 120.512 120.200 0.185 0.000 2.478 389 E HA -0.002 4.349 4.350 0.000 0.000 0.198 389 E C 0.223 176.886 176.600 0.105 0.000 1.046 389 E CA 0.607 57.076 56.400 0.116 0.000 0.870 389 E CB -0.042 29.703 29.700 0.075 0.000 0.818 389 E HN 0.276 nan 8.360 nan 0.000 0.527 390 S N 1.266 117.045 115.700 0.131 0.000 2.549 390 S HA 0.084 4.554 4.470 0.000 0.000 0.283 390 S C -1.577 173.056 174.600 0.056 0.000 1.320 390 S CA -1.167 57.076 58.200 0.071 0.000 1.058 390 S CB 0.854 64.078 63.200 0.039 0.000 0.882 390 S HN -0.047 nan 8.310 nan 0.000 0.498 391 P HA 0.011 nan 4.420 nan 0.000 0.250 391 P C 0.530 177.872 177.300 0.071 0.000 1.239 391 P CA 0.406 63.538 63.100 0.054 0.000 0.756 391 P CB -0.725 31.010 31.700 0.059 0.000 1.013 392 T N -2.698 111.894 114.554 0.063 0.000 2.897 392 T HA 0.458 4.808 4.350 0.000 0.000 0.278 392 T C 0.327 175.105 174.700 0.129 0.000 0.981 392 T CA -0.967 61.210 62.100 0.129 0.000 0.973 392 T CB 1.351 70.287 68.868 0.113 0.000 1.092 392 T HN -0.086 nan 8.240 nan 0.000 0.543 393 R N 0.578 121.175 120.500 0.160 0.000 2.390 393 R HA 0.326 4.666 4.340 0.000 0.000 0.291 393 R C 0.133 176.494 176.300 0.102 0.000 1.070 393 R CA -0.577 55.593 56.100 0.116 0.000 1.014 393 R CB 0.647 31.018 30.300 0.119 0.000 1.007 393 R HN 0.563 nan 8.270 nan 0.000 0.466 394 K N 2.844 123.262 120.400 0.029 0.000 2.284 394 K HA 0.178 4.498 4.320 0.000 0.000 0.287 394 K C -1.090 175.493 176.600 -0.028 0.000 1.081 394 K CA -0.247 56.014 56.287 -0.042 0.000 0.910 394 K CB 0.749 33.143 32.500 -0.177 0.000 1.088 394 K HN 0.282 nan 8.250 nan 0.000 0.478 395 V N 4.212 124.126 119.914 0.001 0.000 2.357 395 V HA 0.130 4.250 4.120 0.000 0.000 0.284 395 V C -0.147 175.892 176.094 -0.092 0.000 1.018 395 V CA -0.795 61.487 62.300 -0.030 0.000 0.841 395 V CB 1.610 33.434 31.823 0.001 0.000 0.991 395 V HN 0.740 nan 8.190 nan 0.000 0.437 396 T N 7.127 121.631 114.554 -0.084 0.000 2.738 396 T HA 0.442 4.792 4.350 0.000 0.000 0.294 396 T C 0.063 174.705 174.700 -0.096 0.000 0.914 396 T CA 0.314 62.366 62.100 -0.081 0.000 1.052 396 T CB -0.338 68.494 68.868 -0.059 0.000 0.897 396 T HN 0.392 nan 8.240 nan 0.000 0.522 397 I N 4.229 124.725 120.570 -0.124 0.000 2.330 397 I HA 0.248 4.419 4.170 0.000 0.000 0.286 397 I C 0.788 176.854 176.117 -0.085 0.000 1.025 397 I CA -0.600 60.617 61.300 -0.139 0.000 1.197 397 I CB 0.626 38.476 38.000 -0.249 0.000 1.358 397 I HN 0.618 nan 8.210 nan 0.000 0.467 398 N N 5.448 124.112 118.700 -0.060 0.000 2.714 398 N HA -0.207 4.533 4.740 0.000 0.000 0.253 398 N C 0.887 176.381 175.510 -0.027 0.000 1.024 398 N CA 1.119 54.147 53.050 -0.037 0.000 0.726 398 N CB -0.422 38.044 38.487 -0.033 0.000 0.908 398 N HN 1.165 nan 8.380 nan 0.000 0.542 399 G N -1.673 107.112 108.800 -0.025 0.000 2.284 399 G HA2 -0.290 3.670 3.960 0.000 0.000 0.247 399 G HA3 -0.290 3.670 3.960 0.000 0.000 0.247 399 G C -0.026 174.868 174.900 -0.008 0.000 1.012 399 G CA 0.605 45.697 45.100 -0.013 0.000 0.618 399 G HN 0.697 nan 8.290 nan 0.000 0.521 400 S N 0.307 115.997 115.700 -0.016 0.000 2.437 400 S HA 0.614 5.084 4.470 0.000 0.000 0.305 400 S C 0.266 174.859 174.600 -0.011 0.000 1.109 400 S CA -0.452 57.747 58.200 -0.002 0.000 1.099 400 S CB 2.355 65.555 63.200 0.001 0.000 1.004 400 S HN 0.691 nan 8.310 nan 0.000 0.475 401 V N 5.692 125.619 119.914 0.022 0.000 2.488 401 V HA 0.328 4.448 4.120 0.000 0.000 0.277 401 V C 0.117 176.244 176.094 0.056 0.000 1.046 401 V CA 0.083 62.387 62.300 0.006 0.000 0.986 401 V CB 0.398 32.222 31.823 0.001 0.000 0.989 401 V HN 0.765 nan 8.190 nan 0.000 0.475 402 M N 4.497 124.105 119.600 0.014 0.000 2.755 402 M HA 0.655 5.135 4.480 0.000 0.000 0.298 402 M C -0.657 175.725 176.300 0.136 0.000 1.251 402 M CA -0.906 54.443 55.300 0.082 0.000 0.817 402 M CB 2.263 34.871 32.600 0.015 0.000 1.760 402 M HN 0.414 nan 8.290 nan 0.000 0.473 403 K N 0.644 121.179 120.400 0.224 0.000 2.426 403 K HA 0.472 4.792 4.320 0.000 0.000 0.251 403 K C -0.948 175.837 176.600 0.308 0.000 0.941 403 K CA -0.704 55.717 56.287 0.224 0.000 0.808 403 K CB 2.570 35.160 32.500 0.150 0.000 1.265 403 K HN 0.586 nan 8.250 nan 0.000 0.432 404 E N 1.231 121.604 120.200 0.289 0.000 2.383 404 E HA 0.075 4.425 4.350 0.000 0.000 0.264 404 E C -1.134 175.592 176.600 0.211 0.000 1.050 404 E CA 0.092 56.635 56.400 0.238 0.000 0.896 404 E CB 0.523 30.446 29.700 0.371 0.000 0.982 404 E HN 0.314 nan 8.360 nan 0.000 0.424 405 Y N 2.961 123.264 120.300 0.005 0.000 2.313 405 Y HA 0.333 4.883 4.550 0.000 0.000 0.320 405 Y C -2.082 173.824 175.900 0.009 0.000 1.171 405 Y CA -1.188 56.828 58.100 -0.140 0.000 1.093 405 Y CB 0.716 39.106 38.460 -0.117 0.000 1.224 405 Y HN 0.626 nan 8.280 nan 0.000 0.421 406 W N 4.509 125.511 121.300 -0.497 0.000 3.033 406 W HA 0.903 5.563 4.660 0.000 0.000 0.336 406 W C -0.557 175.643 176.519 -0.531 0.000 1.173 406 W CA -1.685 55.384 57.345 -0.460 0.000 1.185 406 W CB 0.900 30.205 29.460 -0.258 0.000 1.425 406 W HN 0.871 nan 8.180 nan 0.000 0.536 407 G N 1.205 109.877 108.800 -0.213 0.000 2.537 407 G HA2 0.206 4.166 3.960 0.000 0.000 0.273 407 G HA3 0.206 4.166 3.960 0.000 0.000 0.273 407 G C 0.382 175.278 174.900 -0.007 0.000 1.189 407 G CA -0.515 44.467 45.100 -0.196 0.000 0.881 407 G HN 0.676 nan 8.290 nan 0.000 0.535 408 E N 0.989 121.171 120.200 -0.029 0.000 2.338 408 E HA -0.070 4.281 4.350 0.000 0.000 0.197 408 E C 2.311 178.957 176.600 0.077 0.000 1.007 408 E CA 0.880 57.306 56.400 0.043 0.000 0.849 408 E CB 0.052 29.766 29.700 0.025 0.000 0.774 408 E HN 0.552 nan 8.360 nan 0.000 0.506 409 G N 1.160 109.991 108.800 0.052 0.000 2.838 409 G HA2 -0.088 3.872 3.960 0.000 0.000 0.210 409 G HA3 -0.088 3.872 3.960 0.000 0.000 0.210 409 G C 0.796 175.734 174.900 0.063 0.000 1.153 409 G CA 0.337 45.471 45.100 0.057 0.000 0.778 409 G HN 0.253 nan 8.290 nan 0.000 0.539 410 S N 0.532 116.272 115.700 0.068 0.000 2.585 410 S HA 0.247 4.718 4.470 0.000 0.000 0.273 410 S C 1.787 176.409 174.600 0.037 0.000 1.339 410 S CA 0.511 58.740 58.200 0.048 0.000 1.028 410 S CB 1.593 64.822 63.200 0.047 0.000 0.906 410 S HN 0.403 nan 8.310 nan 0.000 0.528 411 S N 1.754 117.458 115.700 0.006 0.000 2.399 411 S HA -0.206 4.264 4.470 0.000 0.000 0.231 411 S C 1.692 176.264 174.600 -0.048 0.000 1.022 411 S CA 0.926 59.121 58.200 -0.008 0.000 0.983 411 S CB -0.667 62.516 63.200 -0.028 0.000 0.803 411 S HN 0.849 nan 8.310 nan 0.000 0.480 412 R N 1.219 121.646 120.500 -0.122 0.000 2.377 412 R HA 0.059 4.399 4.340 0.000 0.000 0.207 412 R C 1.425 177.586 176.300 -0.232 0.000 1.075 412 R CA 0.959 56.899 56.100 -0.268 0.000 1.035 412 R CB -0.283 29.710 30.300 -0.511 0.000 0.857 412 R HN 0.583 nan 8.270 nan 0.000 0.475 413 A N -0.024 122.781 122.820 -0.026 0.000 1.857 413 A HA 0.027 4.347 4.320 0.000 0.000 0.198 413 A C 1.659 179.356 177.584 0.189 0.000 1.775 413 A CA -0.054 52.053 52.037 0.117 0.000 1.281 413 A CB -0.056 19.108 19.000 0.274 0.000 1.355 413 A HN 0.372 nan 8.150 nan 0.000 0.417 414 R N 0.786 121.381 120.500 0.159 0.000 2.115 414 R HA 0.025 4.365 4.340 0.000 0.000 0.230 414 R C -0.436 175.980 176.300 0.194 0.000 1.111 414 R CA 1.436 57.654 56.100 0.196 0.000 0.976 414 R CB -0.592 29.788 30.300 0.134 0.000 0.870 414 R HN 0.313 nan 8.270 nan 0.000 0.445 415 N N 1.352 120.127 118.700 0.124 0.000 3.178 415 N HA -0.004 4.736 4.740 0.000 0.000 0.300 415 N C -0.981 174.604 175.510 0.125 0.000 1.242 415 N CA 0.044 53.136 53.050 0.070 0.000 1.192 415 N CB 0.083 38.581 38.487 0.019 0.000 1.463 415 N HN 0.352 nan 8.380 nan 0.000 0.539 430 E N 0.448 120.826 120.200 0.297 0.000 2.378 430 E HA 0.645 4.995 4.350 0.000 0.000 0.265 430 E C -0.909 175.788 176.600 0.162 0.000 0.932 430 E CA -0.686 55.832 56.400 0.197 0.000 0.795 430 E CB 2.040 31.790 29.700 0.083 0.000 1.296 430 E HN 0.799 nan 8.360 nan 0.000 0.438 431 E N 0.578 120.846 120.200 0.112 0.000 2.968 431 E HA 0.318 4.669 4.350 0.000 0.000 0.202 431 E C -0.206 176.421 176.600 0.044 0.000 0.979 431 E CA -0.392 56.049 56.400 0.069 0.000 1.192 431 E CB 1.657 31.399 29.700 0.070 0.000 1.059 431 E HN 0.501 nan 8.360 nan 0.000 0.470 432 G N 0.602 109.425 108.800 0.037 0.000 2.495 432 G HA2 0.496 4.457 3.960 0.000 0.000 0.294 432 G HA3 0.496 4.457 3.960 0.000 0.000 0.294 432 G C -1.332 173.574 174.900 0.011 0.000 1.397 432 G CA -0.339 44.773 45.100 0.020 0.000 0.790 432 G HN 0.172 nan 8.290 nan 0.000 0.486 433 V N -2.356 117.556 119.914 -0.004 0.000 2.962 433 V HA 0.861 4.981 4.120 0.000 0.000 0.313 433 V C -1.637 174.450 176.094 -0.012 0.000 1.099 433 V CA -1.010 61.285 62.300 -0.008 0.000 0.971 433 V CB 2.214 34.033 31.823 -0.007 0.000 1.028 433 V HN 0.736 nan 8.190 nan 0.000 0.430 434 D N 1.722 122.112 120.400 -0.016 0.000 2.375 434 D HA 0.800 5.440 4.640 0.000 0.000 0.247 434 D C -0.316 175.945 176.300 -0.066 0.000 1.061 434 D CA 0.350 54.337 54.000 -0.022 0.000 0.834 434 D CB 2.337 43.093 40.800 -0.074 0.000 1.247 434 D HN 1.169 nan 8.370 nan 0.000 0.489 435 S N 1.783 117.429 115.700 -0.090 0.000 2.790 435 S HA 0.622 5.092 4.470 0.000 0.000 0.292 435 S C -1.408 173.050 174.600 -0.236 0.000 1.197 435 S CA -0.764 57.368 58.200 -0.112 0.000 0.851 435 S CB 0.998 64.232 63.200 0.057 0.000 1.217 435 S HN 0.338 nan 8.310 nan 0.000 0.526 436 Y N 0.038 120.423 120.300 0.142 0.000 2.499 436 Y HA 0.698 5.249 4.550 0.000 0.000 0.347 436 Y C -0.144 175.809 175.900 0.089 0.000 0.987 436 Y CA -0.832 57.341 58.100 0.122 0.000 1.044 436 Y CB 2.231 40.742 38.460 0.086 0.000 1.245 436 Y HN 0.777 nan 8.280 nan 0.000 0.461 437 V N 0.423 120.471 119.914 0.223 0.000 2.735 437 V HA 0.728 4.849 4.120 0.000 0.000 0.310 437 V C -2.872 173.270 176.094 0.080 0.000 1.061 437 V CA -3.054 59.291 62.300 0.075 0.000 0.913 437 V CB 1.930 33.701 31.823 -0.087 0.000 1.005 437 V HN 0.566 nan 8.190 nan 0.000 0.428 438 P HA 0.050 nan 4.420 nan 0.000 0.267 438 P C -0.906 176.442 177.300 0.080 0.000 1.205 438 P CA 0.221 63.358 63.100 0.061 0.000 0.765 438 P CB 0.319 32.036 31.700 0.029 0.000 0.828 439 Y N 3.548 123.846 120.300 -0.004 0.000 2.620 439 Y HA 0.204 4.754 4.550 0.000 0.000 0.330 439 Y C 1.018 176.928 175.900 0.016 0.000 1.186 439 Y CA 0.039 58.145 58.100 0.009 0.000 1.467 439 Y CB 0.410 38.883 38.460 0.022 0.000 1.262 439 Y HN 0.527 nan 8.280 nan 0.000 0.550 440 A N 4.408 126.986 122.820 -0.404 0.000 2.469 440 A HA 0.574 4.894 4.320 0.000 0.000 0.245 440 A C 1.136 178.412 177.584 -0.513 0.000 1.221 440 A CA 0.451 52.294 52.037 -0.325 0.000 0.946 440 A CB -0.766 18.200 19.000 -0.056 0.000 1.049 440 A HN 1.656 nan 8.150 nan 0.000 0.529 441 G N 0.244 108.329 108.800 -1.191 0.000 2.527 441 G HA2 -0.158 3.803 3.960 0.000 0.000 0.227 441 G HA3 -0.158 3.803 3.960 0.000 0.000 0.227 441 G C -0.512 174.221 174.900 -0.277 0.000 1.291 441 G CA -0.392 44.250 45.100 -0.765 0.000 0.904 441 G HN 0.366 nan 8.290 nan 0.000 0.577 442 K N 0.357 120.641 120.400 -0.193 0.000 2.295 442 K HA 0.298 4.618 4.320 0.000 0.000 0.270 442 K C 1.720 178.022 176.600 -0.498 0.000 1.011 442 K CA -0.015 56.156 56.287 -0.194 0.000 0.953 442 K CB 1.626 34.053 32.500 -0.120 0.000 0.956 442 K HN 0.581 nan 8.250 nan 0.000 0.477 443 L N 3.360 124.224 121.223 -0.599 0.000 1.990 443 L HA -0.301 4.039 4.340 0.000 0.000 0.213 443 L C 2.565 179.058 176.870 -0.630 0.000 1.072 443 L CA 1.886 56.098 54.840 -1.047 0.000 0.755 443 L CB -0.224 41.620 42.059 -0.358 0.000 0.889 443 L HN 0.702 nan 8.230 nan 0.000 0.432 444 K N -0.148 120.062 120.400 -0.316 0.000 2.015 444 K HA -0.291 4.029 4.320 0.000 0.000 0.220 444 K C 1.754 178.249 176.600 -0.175 0.000 1.055 444 K CA 2.515 58.691 56.287 -0.185 0.000 0.951 444 K CB -0.344 32.084 32.500 -0.119 0.000 0.725 444 K HN 0.523 nan 8.250 nan 0.000 0.449 445 D N 0.055 120.341 120.400 -0.190 0.000 2.144 445 D HA -0.152 4.488 4.640 0.000 0.000 0.199 445 D C 1.693 177.907 176.300 -0.144 0.000 0.984 445 D CA 0.934 54.849 54.000 -0.141 0.000 0.834 445 D CB -0.312 40.410 40.800 -0.129 0.000 0.955 445 D HN 0.371 nan 8.370 nan 0.000 0.465 446 N N 0.583 119.134 118.700 -0.248 0.000 2.171 446 N HA -0.081 4.659 4.740 0.000 0.000 0.184 446 N C 2.116 177.612 175.510 -0.023 0.000 1.021 446 N CA 0.482 53.429 53.050 -0.171 0.000 0.854 446 N CB 0.076 38.385 38.487 -0.296 0.000 0.994 446 N HN 0.052 nan 8.380 nan 0.000 0.426 447 V N 1.859 121.742 119.914 -0.052 0.000 2.358 447 V HA -0.182 3.938 4.120 0.000 0.000 0.246 447 V C 2.426 178.550 176.094 0.050 0.000 1.047 447 V CA 1.482 63.841 62.300 0.097 0.000 1.035 447 V CB -0.464 31.418 31.823 0.099 0.000 0.658 447 V HN 0.339 nan 8.190 nan 0.000 0.452 448 E N 0.230 120.430 120.200 -0.000 0.000 2.058 448 E HA -0.248 4.102 4.350 0.000 0.000 0.194 448 E C 2.243 178.848 176.600 0.009 0.000 0.997 448 E CA 1.487 57.888 56.400 0.001 0.000 0.801 448 E CB -0.216 29.474 29.700 -0.016 0.000 0.746 448 E HN 0.564 nan 8.360 nan 0.000 0.450 449 A N 0.425 123.249 122.820 0.006 0.000 1.877 449 A HA -0.167 4.153 4.320 0.000 0.000 0.216 449 A C 2.398 180.004 177.584 0.035 0.000 1.186 449 A CA 1.850 53.895 52.037 0.014 0.000 0.620 449 A CB -0.664 18.340 19.000 0.006 0.000 0.822 449 A HN 0.277 nan 8.150 nan 0.000 0.443 450 S N -0.135 115.606 115.700 0.069 0.000 2.359 450 S HA -0.093 4.377 4.470 0.000 0.000 0.224 450 S C 1.781 176.400 174.600 0.032 0.000 1.035 450 S CA 1.533 59.779 58.200 0.076 0.000 1.018 450 S CB -0.449 62.835 63.200 0.140 0.000 0.876 450 S HN 0.502 nan 8.310 nan 0.000 0.448 451 L N 1.527 122.767 121.223 0.027 0.000 2.291 451 L HA -0.042 4.298 4.340 0.000 0.000 0.214 451 L C 2.026 178.901 176.870 0.010 0.000 1.120 451 L CA 0.574 55.421 54.840 0.012 0.000 0.799 451 L CB -0.590 41.478 42.059 0.016 0.000 0.925 451 L HN 0.263 nan 8.230 nan 0.000 0.446 452 N N 0.529 119.236 118.700 0.011 0.000 2.188 452 N HA -0.130 4.610 4.740 0.000 0.000 0.184 452 N C 1.729 177.242 175.510 0.006 0.000 1.018 452 N CA 1.076 54.130 53.050 0.006 0.000 0.858 452 N CB 0.027 38.516 38.487 0.004 0.000 0.989 452 N HN 0.359 nan 8.380 nan 0.000 0.426 453 K N 0.384 120.791 120.400 0.011 0.000 2.103 453 K HA 0.030 4.350 4.320 0.000 0.000 0.204 453 K C 1.960 178.568 176.600 0.013 0.000 1.052 453 K CA 0.533 56.828 56.287 0.013 0.000 0.945 453 K CB -0.023 32.490 32.500 0.022 0.000 0.722 453 K HN -0.030 nan 8.250 nan 0.000 0.443 454 V N 2.057 121.977 119.914 0.010 0.000 2.307 454 V HA -0.246 3.874 4.120 0.000 0.000 0.245 454 V C 2.096 178.192 176.094 0.004 0.000 1.045 454 V CA 1.719 64.022 62.300 0.006 0.000 1.024 454 V CB -0.366 31.453 31.823 -0.008 0.000 0.651 454 V HN 0.287 nan 8.190 nan 0.000 0.449 455 K N -0.087 120.315 120.400 0.002 0.000 2.063 455 K HA -0.181 4.139 4.320 0.000 0.000 0.208 455 K C 2.518 179.118 176.600 -0.000 0.000 1.048 455 K CA 1.711 57.998 56.287 0.000 0.000 0.928 455 K CB -0.405 32.095 32.500 -0.001 0.000 0.713 455 K HN 0.385 nan 8.250 nan 0.000 0.442 456 S N 0.150 115.850 115.700 -0.000 0.000 2.356 456 S HA -0.140 4.331 4.470 0.000 0.000 0.223 456 S C 1.894 176.493 174.600 -0.002 0.000 1.032 456 S CA 1.846 60.045 58.200 -0.002 0.000 1.005 456 S CB -0.317 62.881 63.200 -0.004 0.000 0.867 456 S HN 0.288 nan 8.310 nan 0.000 0.449 457 T N 2.246 116.801 114.554 0.003 0.000 2.788 457 T HA -0.019 4.331 4.350 0.000 0.000 0.268 457 T C 1.831 176.534 174.700 0.005 0.000 1.044 457 T CA 1.519 63.622 62.100 0.006 0.000 1.139 457 T CB -0.296 68.584 68.868 0.019 0.000 0.867 457 T HN 0.390 nan 8.240 nan 0.000 0.454 458 M N 0.431 120.034 119.600 0.004 0.000 2.108 458 M HA -0.120 4.360 4.480 0.000 0.000 0.261 458 M C 2.570 178.870 176.300 0.001 0.000 1.066 458 M CA 1.267 56.569 55.300 0.003 0.000 1.107 458 M CB -0.625 31.976 32.600 0.001 0.000 1.356 458 M HN 0.326 nan 8.290 nan 0.000 0.406 459 c N 0.384 118.984 118.600 -0.001 0.000 2.432 459 c HA -0.110 4.460 4.570 0.000 0.000 0.280 459 c C 2.160 176.248 174.090 -0.003 0.000 1.353 459 c CA 1.008 57.336 56.329 -0.003 0.000 1.766 459 c CB -1.644 40.864 42.510 -0.004 0.000 1.924 459 c HN 0.598 nan 8.230 nan 0.000 0.509 460 N N -0.317 118.382 118.700 -0.003 0.000 2.244 460 N HA -0.110 4.630 4.740 0.000 0.000 0.183 460 N C 1.144 176.653 175.510 -0.001 0.000 1.016 460 N CA 1.336 54.384 53.050 -0.004 0.000 0.866 460 N CB -0.143 38.341 38.487 -0.006 0.000 0.980 460 N HN 0.471 nan 8.380 nan 0.000 0.430 461 C N -0.023 119.278 119.300 0.002 0.000 2.673 461 C HA 0.370 4.831 4.460 0.000 0.000 0.274 461 C C 1.514 176.506 174.990 0.003 0.000 1.276 461 C CA -0.072 58.948 59.018 0.005 0.000 1.701 461 C CB -1.188 26.557 27.740 0.008 0.000 1.836 461 C HN 0.631 nan 8.230 nan 0.000 0.596 462 G N 0.971 109.772 108.800 0.001 0.000 2.198 462 G HA2 0.036 3.996 3.960 0.000 0.000 0.257 462 G HA3 0.036 3.996 3.960 0.000 0.000 0.257 462 G C -0.091 174.809 174.900 -0.000 0.000 1.042 462 G CA 0.320 45.420 45.100 0.000 0.000 0.791 462 G HN 0.997 nan 8.290 nan 0.000 0.502 463 A N -0.415 122.405 122.820 -0.001 0.000 2.343 463 A HA 0.803 5.123 4.320 0.000 0.000 0.316 463 A C 0.742 178.324 177.584 -0.003 0.000 1.104 463 A CA -0.607 51.429 52.037 -0.001 0.000 0.768 463 A CB 1.080 20.080 19.000 -0.000 0.000 1.213 463 A HN 0.482 nan 8.150 nan 0.000 0.456 464 L N 1.466 122.686 121.223 -0.004 0.000 2.590 464 L HA 0.179 4.519 4.340 0.000 0.000 0.227 464 L C 1.072 177.938 176.870 -0.006 0.000 1.099 464 L CA 1.619 56.456 54.840 -0.006 0.000 0.872 464 L CB -0.658 41.396 42.059 -0.007 0.000 1.088 464 L HN 0.962 nan 8.230 nan 0.000 0.479 465 T N -5.498 109.052 114.554 -0.006 0.000 2.864 465 T HA 0.472 4.823 4.350 0.000 0.000 0.299 465 T C 1.233 175.932 174.700 -0.002 0.000 1.166 465 T CA -0.582 61.514 62.100 -0.006 0.000 1.007 465 T CB 1.633 70.495 68.868 -0.010 0.000 1.219 465 T HN -0.110 nan 8.240 nan 0.000 0.506 466 I N 0.805 121.377 120.570 0.002 0.000 2.226 466 I HA -0.008 4.162 4.170 0.000 0.000 0.245 466 I C -0.854 175.266 176.117 0.005 0.000 1.100 466 I CA 0.851 62.155 61.300 0.008 0.000 1.374 466 I CB -1.010 37.004 38.000 0.023 0.000 1.057 466 I HN 0.518 nan 8.210 nan 0.000 0.413 467 P HA -0.206 nan 4.420 nan 0.000 0.217 467 P C 1.556 178.851 177.300 -0.008 0.000 1.150 467 P CA 1.344 64.437 63.100 -0.011 0.000 0.832 467 P CB -0.024 31.656 31.700 -0.033 0.000 0.787 468 Q N -0.678 119.118 119.800 -0.007 0.000 2.167 468 Q HA -0.147 4.193 4.340 0.000 0.000 0.202 468 Q C 1.950 177.949 176.000 -0.001 0.000 0.970 468 Q CA 0.915 56.716 55.803 -0.004 0.000 0.855 468 Q CB -0.585 28.151 28.738 -0.005 0.000 0.911 468 Q HN 0.105 nan 8.270 nan 0.000 0.438 469 L N 0.632 121.854 121.223 -0.001 0.000 2.093 469 L HA -0.165 4.175 4.340 0.000 0.000 0.208 469 L C 1.963 178.833 176.870 -0.000 0.000 1.085 469 L CA 1.777 56.617 54.840 0.000 0.000 0.755 469 L CB -0.263 41.796 42.059 -0.001 0.000 0.904 469 L HN 0.215 nan 8.230 nan 0.000 0.435 470 Q N -1.308 118.492 119.800 0.000 0.000 2.224 470 Q HA -0.156 4.184 4.340 0.000 0.000 0.203 470 Q C 2.342 178.343 176.000 0.002 0.000 0.970 470 Q CA 1.457 57.260 55.803 0.000 0.000 0.865 470 Q CB -0.140 28.603 28.738 0.007 0.000 0.922 470 Q HN 0.638 nan 8.270 nan 0.000 0.445 471 S N 0.491 116.193 115.700 0.004 0.000 2.388 471 S HA -0.028 4.442 4.470 0.000 0.000 0.223 471 S C 1.571 176.176 174.600 0.008 0.000 1.034 471 S CA 0.685 58.889 58.200 0.007 0.000 0.963 471 S CB 0.213 63.416 63.200 0.006 0.000 0.827 471 S HN 0.196 nan 8.310 nan 0.000 0.481 472 K N 1.047 121.450 120.400 0.006 0.000 2.361 472 K HA 0.393 4.713 4.320 0.000 0.000 0.194 472 K C 0.627 177.232 176.600 0.009 0.000 1.032 472 K CA 0.251 56.542 56.287 0.007 0.000 1.048 472 K CB 0.178 32.681 32.500 0.006 0.000 0.842 472 K HN 0.384 nan 8.250 nan 0.000 0.526 473 A N 2.291 125.115 122.820 0.007 0.000 2.540 473 A HA 0.007 4.328 4.320 0.000 0.000 0.239 473 A C -0.464 177.130 177.584 0.015 0.000 1.061 473 A CA 0.461 52.504 52.037 0.010 0.000 0.758 473 A CB 0.034 19.037 19.000 0.005 0.000 0.991 473 A HN 0.156 nan 8.150 nan 0.000 0.502 474 K N 2.102 122.516 120.400 0.023 0.000 2.367 474 K HA 0.540 4.860 4.320 0.000 0.000 0.263 474 K C -1.225 175.403 176.600 0.047 0.000 1.000 474 K CA 0.189 56.494 56.287 0.031 0.000 0.891 474 K CB 1.431 33.947 32.500 0.026 0.000 1.117 474 K HN 0.622 nan 8.250 nan 0.000 0.443 475 I N 1.947 122.552 120.570 0.059 0.000 2.389 475 I HA 0.227 4.397 4.170 0.000 0.000 0.288 475 I C -0.034 176.183 176.117 0.166 0.000 0.999 475 I CA -0.680 60.681 61.300 0.102 0.000 1.129 475 I CB 2.025 40.050 38.000 0.043 0.000 1.288 475 I HN 0.443 nan 8.210 nan 0.000 0.444 476 T N 6.380 121.051 114.554 0.195 0.000 2.856 476 T HA 0.556 4.906 4.350 0.000 0.000 0.283 476 T C -0.756 174.023 174.700 0.132 0.000 1.008 476 T CA -0.490 61.699 62.100 0.149 0.000 0.997 476 T CB 1.323 70.229 68.868 0.063 0.000 0.992 476 T HN 0.328 nan 8.240 nan 0.000 0.454 477 L N 5.815 127.001 121.223 -0.062 0.000 2.399 477 L HA 0.745 5.086 4.340 0.000 0.000 0.266 477 L C -0.321 176.410 176.870 -0.232 0.000 1.114 477 L CA -0.138 54.446 54.840 -0.427 0.000 0.804 477 L CB 1.242 42.993 42.059 -0.514 0.000 1.146 477 L HN 0.552 nan 8.230 nan 0.000 0.451 478 V N 1.051 120.820 119.914 -0.242 0.000 2.919 478 V HA 0.794 4.914 4.120 0.000 0.000 0.316 478 V C -0.009 176.016 176.094 -0.115 0.000 1.077 478 V CA -0.242 61.986 62.300 -0.120 0.000 0.977 478 V CB 1.503 33.290 31.823 -0.059 0.000 1.039 478 V HN 0.992 nan 8.190 nan 0.000 0.441 479 S N 1.995 117.656 115.700 -0.066 0.000 2.579 479 S HA 0.177 4.647 4.470 0.000 0.000 0.275 479 S C 1.422 176.007 174.600 -0.025 0.000 1.345 479 S CA 0.166 58.340 58.200 -0.044 0.000 1.031 479 S CB 1.007 64.191 63.200 -0.026 0.000 0.892 479 S HN 1.874 nan 8.310 nan 0.000 0.529 480 S N 1.633 117.327 115.700 -0.010 0.000 2.382 480 S HA -0.128 4.342 4.470 0.000 0.000 0.228 480 S C 1.694 176.300 174.600 0.011 0.000 1.027 480 S CA 1.097 59.301 58.200 0.008 0.000 0.991 480 S CB -1.120 62.090 63.200 0.016 0.000 0.823 480 S HN 0.608 nan 8.310 nan 0.000 0.469 481 V N 3.185 123.102 119.914 0.005 0.000 2.332 481 V HA -0.170 3.951 4.120 0.000 0.000 0.248 481 V C 3.102 179.200 176.094 0.005 0.000 1.055 481 V CA 2.001 64.304 62.300 0.006 0.000 1.038 481 V CB -1.289 30.535 31.823 0.002 0.000 0.651 481 V HN 0.834 nan 8.190 nan 0.000 0.450 482 S N -0.763 114.937 115.700 0.000 0.000 2.474 482 S HA 0.034 4.504 4.470 0.000 0.000 0.235 482 S C 0.915 175.521 174.600 0.009 0.000 0.997 482 S CA 0.504 58.703 58.200 -0.001 0.000 0.949 482 S CB -0.572 62.623 63.200 -0.010 0.000 0.766 482 S HN 0.506 nan 8.310 nan 0.000 0.517 483 I N 0.000 120.582 120.570 0.020 0.000 2.984 483 I HA 0.000 4.170 4.170 0.000 0.000 0.288 483 I CA 0.000 61.325 61.300 0.041 0.000 1.566 483 I CB 0.000 38.035 38.000 0.058 0.000 1.214 483 I HN 0.000 nan 8.210 nan 0.000 0.494