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 1me7_1_A DATA FIRST_RESID 2 DATA SEQUENCE AKYYNEPCHT FNEYLLIPGL STVDcIPSNV NLSTPLVKFQ KGQQSEINLK DATA SEQUENCE IPLVSAIMQS VSGEKMAIAL AREGGISFIF GSQSIESQAA MVHAVKNFKA DATA SEQUENCE GFVVSDXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXVC HNELVDSQKR YLVGAGINTR DFRERVPALV DATA SEQUENCE EAGADVLCID SSDGFSEWQK ITIGWIREKY GDKVKVGAGN IVDGEGFRYL DATA SEQUENCE ADAGADFIKI GIGGGSICIT REQKGIGRGQ ATAVIDVVAE RNKYFEETGI DATA SEQUENCE YIPVCSDGGI VYDYHMTLAL AMGADFIMLG RYFARFEESP TRKVTINGSV DATA SEQUENCE MKEYWGEGSS RARNWXXXXX XXXXXXXXXE GVDSYVPYAG KLKDNVEASL DATA SEQUENCE NKVKSTMcNC GALTIPQLQS KAKITLVSSV SIVEGGAHDV I 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 0.000 177.388 177.584 -0.327 0.000 1.274 2 A CA 0.000 51.905 52.037 -0.219 0.000 0.836 2 A CB 0.000 18.797 19.000 -0.338 0.000 0.831 3 K N 0.759 120.899 120.400 -0.432 0.000 2.206 3 K HA 0.666 4.986 4.320 0.000 0.000 0.264 3 K C -1.677 174.559 176.600 -0.607 0.000 0.967 3 K CA -0.246 55.804 56.287 -0.394 0.000 0.844 3 K CB 0.747 33.074 32.500 -0.287 0.000 1.099 3 K HN 0.600 nan 8.250 nan 0.000 0.441 4 Y N 1.719 121.908 120.300 -0.186 0.000 2.650 4 Y HA 0.394 4.944 4.550 0.000 0.000 0.331 4 Y C -0.621 175.090 175.900 -0.315 0.000 1.082 4 Y CA -0.651 57.385 58.100 -0.107 0.000 1.171 4 Y CB 1.089 39.542 38.460 -0.012 0.000 1.326 4 Y HN 0.417 nan 8.280 nan 0.000 0.513 5 Y N -0.688 119.715 120.300 0.172 0.000 2.549 5 Y HA 0.325 4.876 4.550 0.000 0.000 0.339 5 Y C 0.683 176.629 175.900 0.078 0.000 1.053 5 Y CA -1.212 56.943 58.100 0.091 0.000 1.105 5 Y CB 1.184 39.676 38.460 0.053 0.000 1.258 5 Y HN 0.557 nan 8.280 nan 0.000 0.478 6 N N 0.087 118.904 118.700 0.195 0.000 2.354 6 N HA -0.050 4.690 4.740 0.000 0.000 0.179 6 N C -0.562 175.019 175.510 0.117 0.000 1.021 6 N CA 0.672 53.795 53.050 0.123 0.000 0.887 6 N CB 0.338 38.880 38.487 0.092 0.000 0.974 6 N HN 0.491 nan 8.380 nan 0.000 0.437 7 E N 0.476 120.759 120.200 0.139 0.000 2.288 7 E HA 0.328 4.678 4.350 0.000 0.000 0.268 7 E C -2.359 174.257 176.600 0.028 0.000 0.885 7 E CA -1.795 54.662 56.400 0.095 0.000 0.767 7 E CB 1.621 31.395 29.700 0.123 0.000 1.220 7 E HN 0.026 nan 8.360 nan 0.000 0.427 8 P HA 0.195 nan 4.420 nan 0.000 0.274 8 P C 0.097 177.169 177.300 -0.380 0.000 1.237 8 P CA -0.433 62.563 63.100 -0.173 0.000 0.793 8 P CB 0.480 32.076 31.700 -0.173 0.000 0.977 9 C N 0.821 119.905 119.300 -0.360 0.000 2.520 9 C HA 0.550 5.010 4.460 0.000 0.000 0.376 9 C C 0.291 174.943 174.990 -0.563 0.000 1.268 9 C CA -0.575 58.223 59.018 -0.366 0.000 2.414 9 C CB -0.375 27.222 27.740 -0.239 0.000 2.521 9 C HN 0.583 nan 8.230 nan 0.000 0.618 10 H N -0.103 118.948 119.070 -0.030 0.000 2.821 10 H HA 0.603 5.159 4.556 0.000 0.000 0.373 10 H C -0.045 175.261 175.328 -0.037 0.000 1.165 10 H CA 0.045 56.084 56.048 -0.015 0.000 1.154 10 H CB 2.009 31.789 29.762 0.030 0.000 1.765 10 H HN 0.933 nan 8.280 nan 0.000 0.549 11 T N -1.825 112.765 114.554 0.060 0.000 2.948 11 T HA 0.250 4.600 4.350 0.000 0.000 0.285 11 T C 1.103 175.802 174.700 -0.001 0.000 1.019 11 T CA -0.654 61.373 62.100 -0.121 0.000 1.013 11 T CB 0.694 69.493 68.868 -0.115 0.000 1.117 11 T HN 0.221 nan 8.240 nan 0.000 0.533 12 F N 0.999 120.897 119.950 -0.086 0.000 2.154 12 F HA -0.062 4.465 4.527 0.000 0.000 0.301 12 F C 2.467 178.227 175.800 -0.068 0.000 1.087 12 F CA 1.001 58.873 58.000 -0.214 0.000 1.274 12 F CB -1.132 37.358 39.000 -0.850 0.000 1.009 12 F HN 0.524 nan 8.300 nan 0.000 0.485 13 N N 0.500 119.275 118.700 0.125 0.000 2.443 13 N HA -0.153 4.588 4.740 0.000 0.000 0.184 13 N C 1.224 176.909 175.510 0.292 0.000 1.037 13 N CA 0.898 54.174 53.050 0.377 0.000 0.896 13 N CB -0.342 38.336 38.487 0.318 0.000 0.959 13 N HN 0.514 nan 8.380 nan 0.000 0.442 14 E N -0.971 119.325 120.200 0.160 0.000 2.479 14 E HA 0.025 4.375 4.350 0.000 0.000 0.193 14 E C -0.399 176.054 176.600 -0.244 0.000 1.049 14 E CA 0.108 56.466 56.400 -0.071 0.000 0.870 14 E CB 0.273 29.843 29.700 -0.216 0.000 0.944 14 E HN 0.333 nan 8.360 nan 0.000 0.492 15 Y N -0.063 120.341 120.300 0.172 0.000 2.549 15 Y HA 0.541 5.091 4.550 0.000 0.000 0.339 15 Y C -0.046 175.981 175.900 0.211 0.000 1.053 15 Y CA -0.879 57.313 58.100 0.154 0.000 1.105 15 Y CB 1.514 40.068 38.460 0.156 0.000 1.258 15 Y HN -0.203 nan 8.280 nan 0.000 0.478 16 L N 2.188 123.593 121.223 0.303 0.000 2.424 16 L HA 0.522 4.862 4.340 0.000 0.000 0.258 16 L C -1.401 175.562 176.870 0.155 0.000 0.995 16 L CA -0.941 54.006 54.840 0.179 0.000 0.821 16 L CB 2.542 44.638 42.059 0.062 0.000 1.383 16 L HN 0.426 nan 8.230 nan 0.000 0.410 17 L N 2.673 123.959 121.223 0.104 0.000 2.289 17 L HA 0.502 4.842 4.340 0.000 0.000 0.285 17 L C -0.478 176.417 176.870 0.041 0.000 1.049 17 L CA -0.311 54.575 54.840 0.076 0.000 0.804 17 L CB 1.610 43.709 42.059 0.067 0.000 1.195 17 L HN 0.376 nan 8.230 nan 0.000 0.428 18 I N 4.607 125.200 120.570 0.038 0.000 2.315 18 I HA 0.285 4.455 4.170 0.000 0.000 0.291 18 I C -1.962 174.165 176.117 0.017 0.000 1.006 18 I CA -1.917 59.397 61.300 0.023 0.000 1.265 18 I CB 1.461 39.475 38.000 0.024 0.000 1.387 18 I HN 0.326 nan 8.210 nan 0.000 0.475 19 P HA 0.063 nan 4.420 nan 0.000 0.267 19 P C 0.058 177.363 177.300 0.008 0.000 1.201 19 P CA -0.029 63.075 63.100 0.007 0.000 0.775 19 P CB 0.617 32.318 31.700 0.002 0.000 0.854 20 G N 0.784 109.588 108.800 0.007 0.000 3.075 20 G HA2 0.507 4.467 3.960 0.000 0.000 0.253 20 G HA3 0.507 4.467 3.960 0.000 0.000 0.253 20 G C -1.282 173.621 174.900 0.005 0.000 1.353 20 G CA -0.661 44.443 45.100 0.007 0.000 1.051 20 G HN 0.520 nan 8.290 nan 0.000 0.553 21 L N 1.015 122.240 121.223 0.004 0.000 2.361 21 L HA 0.484 4.824 4.340 0.000 0.000 0.278 21 L C 0.212 177.083 176.870 0.002 0.000 1.113 21 L CA -0.122 54.720 54.840 0.003 0.000 0.849 21 L CB 0.655 42.716 42.059 0.003 0.000 1.155 21 L HN 0.197 nan 8.230 nan 0.000 0.452 22 S N 3.304 119.005 115.700 0.001 0.000 2.422 22 S HA 0.449 4.919 4.470 0.000 0.000 0.298 22 S C 0.146 174.746 174.600 -0.000 0.000 1.118 22 S CA -0.496 57.704 58.200 0.000 0.000 1.083 22 S CB 0.527 63.727 63.200 -0.001 0.000 0.971 22 S HN 0.828 nan 8.310 nan 0.000 0.478 23 T N -0.662 113.892 114.554 -0.000 0.000 2.874 23 T HA 0.296 4.646 4.350 0.000 0.000 0.281 23 T C 1.774 176.473 174.700 -0.002 0.000 0.994 23 T CA -0.622 61.477 62.100 -0.001 0.000 1.015 23 T CB 0.760 69.627 68.868 -0.001 0.000 1.028 23 T HN 0.393 nan 8.240 nan 0.000 0.523 24 V N -0.629 119.284 119.914 -0.002 0.000 2.490 24 V HA -0.128 3.992 4.120 0.000 0.000 0.250 24 V C 1.995 178.087 176.094 -0.003 0.000 1.061 24 V CA 1.860 64.158 62.300 -0.003 0.000 1.064 24 V CB -1.255 30.567 31.823 -0.003 0.000 0.670 24 V HN 0.959 nan 8.190 nan 0.000 0.461 25 D N -0.531 119.867 120.400 -0.003 0.000 2.363 25 D HA -0.054 4.586 4.640 0.000 0.000 0.220 25 D C 0.976 177.273 176.300 -0.004 0.000 0.994 25 D CA 0.372 54.370 54.000 -0.004 0.000 0.890 25 D CB -0.955 39.843 40.800 -0.005 0.000 0.906 25 D HN 0.507 nan 8.370 nan 0.000 0.530 26 c N 2.507 121.105 118.600 -0.003 0.000 2.158 26 c HA 0.504 5.074 4.570 0.000 0.000 0.350 26 c C 0.341 174.429 174.090 -0.003 0.000 1.064 26 c CA -0.985 55.342 56.329 -0.003 0.000 1.507 26 c CB -2.337 40.171 42.510 -0.002 0.000 1.934 26 c HN 0.325 nan 8.230 nan 0.000 0.479 27 I N 3.350 123.918 120.570 -0.004 0.000 2.603 27 I HA 0.512 4.682 4.170 0.000 0.000 0.300 27 I C -2.109 174.006 176.117 -0.003 0.000 1.017 27 I CA -2.611 58.687 61.300 -0.003 0.000 1.098 27 I CB 1.440 39.437 38.000 -0.004 0.000 1.279 27 I HN 0.092 nan 8.210 nan 0.000 0.437 28 P HA -0.233 nan 4.420 nan 0.000 0.217 28 P C 1.681 178.980 177.300 -0.001 0.000 1.158 28 P CA 2.341 65.441 63.100 -0.001 0.000 0.887 28 P CB 0.045 31.745 31.700 -0.000 0.000 0.792 29 S N -1.957 113.742 115.700 -0.002 0.000 2.469 29 S HA -0.101 4.370 4.470 0.000 0.000 0.238 29 S C 1.577 176.174 174.600 -0.005 0.000 0.998 29 S CA 1.064 59.262 58.200 -0.003 0.000 0.957 29 S CB -1.006 62.192 63.200 -0.004 0.000 0.764 29 S HN 0.111 nan 8.310 nan 0.000 0.514 30 N N 0.979 119.675 118.700 -0.006 0.000 2.280 30 N HA 0.210 4.950 4.740 0.000 0.000 0.192 30 N C -0.350 175.155 175.510 -0.007 0.000 1.109 30 N CA 0.068 53.113 53.050 -0.008 0.000 0.855 30 N CB 0.377 38.859 38.487 -0.008 0.000 0.974 30 N HN 0.276 nan 8.380 nan 0.000 0.482 31 V N 2.347 122.258 119.914 -0.004 0.000 2.572 31 V HA 0.043 4.163 4.120 0.000 0.000 0.291 31 V C 0.448 176.540 176.094 -0.003 0.000 1.039 31 V CA -0.576 61.722 62.300 -0.003 0.000 1.055 31 V CB 0.740 32.563 31.823 -0.001 0.000 0.969 31 V HN 0.177 nan 8.190 nan 0.000 0.482 32 N N 4.957 123.654 118.700 -0.005 0.000 2.425 32 N HA 0.322 5.062 4.740 0.000 0.000 0.268 32 N C -0.112 175.398 175.510 -0.001 0.000 0.991 32 N CA -0.380 52.667 53.050 -0.005 0.000 0.931 32 N CB 1.148 39.629 38.487 -0.011 0.000 1.130 32 N HN 0.612 nan 8.380 nan 0.000 0.493 33 L N 1.541 122.766 121.223 0.003 0.000 2.791 33 L HA 0.272 4.613 4.340 0.000 0.000 0.239 33 L C 0.330 177.206 176.870 0.011 0.000 1.203 33 L CA -0.226 54.619 54.840 0.009 0.000 1.002 33 L CB -0.229 41.838 42.059 0.012 0.000 1.295 33 L HN 0.391 nan 8.230 nan 0.000 0.504 34 S N 0.021 115.723 115.700 0.002 0.000 2.572 34 S HA 0.308 4.778 4.470 0.000 0.000 0.279 34 S C 0.309 174.915 174.600 0.011 0.000 1.341 34 S CA 0.255 58.454 58.200 -0.002 0.000 1.043 34 S CB 1.387 64.577 63.200 -0.016 0.000 0.887 34 S HN 0.272 nan 8.310 nan 0.000 0.516 35 T N 2.902 117.467 114.554 0.017 0.000 2.942 35 T HA 0.463 4.814 4.350 0.000 0.000 0.327 35 T C -3.082 171.659 174.700 0.068 0.000 1.360 35 T CA -1.558 60.580 62.100 0.063 0.000 1.055 35 T CB 1.626 70.563 68.868 0.115 0.000 1.261 35 T HN 0.298 nan 8.240 nan 0.000 0.485 36 P HA 0.257 nan 4.420 nan 0.000 0.276 36 P C 0.153 177.580 177.300 0.212 0.000 1.230 36 P CA -0.415 62.804 63.100 0.199 0.000 0.776 36 P CB 1.353 33.293 31.700 0.399 0.000 0.888 37 L N 4.553 125.831 121.223 0.090 0.000 2.388 37 L HA 0.133 4.473 4.340 0.000 0.000 0.209 37 L C 0.493 177.504 176.870 0.235 0.000 1.061 37 L CA 1.053 55.858 54.840 -0.059 0.000 0.834 37 L CB 0.233 42.160 42.059 -0.221 0.000 1.029 37 L HN 0.298 nan 8.230 nan 0.000 0.473 38 V N -2.019 118.074 119.914 0.299 0.000 2.914 38 V HA 0.445 4.565 4.120 0.000 0.000 0.314 38 V C -0.375 175.966 176.094 0.412 0.000 1.084 38 V CA -1.162 61.358 62.300 0.366 0.000 0.963 38 V CB 1.290 33.285 31.823 0.286 0.000 1.025 38 V HN 0.369 nan 8.190 nan 0.000 0.432 39 K N 2.469 123.065 120.400 0.326 0.000 2.440 39 K HA 0.434 4.754 4.320 0.000 0.000 0.270 39 K C -0.702 176.107 176.600 0.348 0.000 0.980 39 K CA 0.140 56.576 56.287 0.248 0.000 0.953 39 K CB 0.263 32.846 32.500 0.139 0.000 0.925 39 K HN 0.971 nan 8.250 nan 0.000 0.497 40 F N -2.577 117.522 119.950 0.247 0.000 2.711 40 F HA 0.364 4.891 4.527 0.000 0.000 0.313 40 F C -1.016 174.935 175.800 0.252 0.000 1.141 40 F CA -1.528 56.594 58.000 0.202 0.000 0.941 40 F CB 0.967 40.063 39.000 0.159 0.000 1.349 40 F HN 0.283 nan 8.300 nan 0.000 0.464 41 Q N 1.314 121.356 119.800 0.403 0.000 2.256 41 Q HA 0.239 4.579 4.340 0.000 0.000 0.232 41 Q C -0.612 175.650 176.000 0.438 0.000 0.965 41 Q CA -0.846 55.140 55.803 0.305 0.000 0.908 41 Q CB 1.647 30.506 28.738 0.202 0.000 1.209 41 Q HN 0.784 nan 8.270 nan 0.000 0.489 42 K N -0.301 120.314 120.400 0.358 0.000 2.489 42 K HA 0.071 4.391 4.320 0.000 0.000 0.278 42 K C 0.669 177.439 176.600 0.283 0.000 1.000 42 K CA 1.216 57.742 56.287 0.399 0.000 1.012 42 K CB -0.127 32.464 32.500 0.151 0.000 0.903 42 K HN 0.797 nan 8.250 nan 0.000 0.485 43 G N 2.282 111.248 108.800 0.277 0.000 2.225 43 G HA2 -0.275 3.686 3.960 0.000 0.000 0.254 43 G HA3 -0.275 3.686 3.960 0.000 0.000 0.254 43 G C -0.063 174.914 174.900 0.127 0.000 0.988 43 G CA 0.462 45.660 45.100 0.163 0.000 0.625 43 G HN 0.656 nan 8.290 nan 0.000 0.527 44 Q N -0.649 119.266 119.800 0.192 0.000 2.427 44 Q HA 0.748 5.088 4.340 0.000 0.000 0.232 44 Q C -0.320 175.551 176.000 -0.215 0.000 1.018 44 Q CA -0.888 54.955 55.803 0.068 0.000 0.965 44 Q CB 0.824 29.660 28.738 0.163 0.000 1.232 44 Q HN 0.237 nan 8.270 nan 0.000 0.510 45 Q N 0.226 119.803 119.800 -0.371 0.000 2.399 45 Q HA 0.359 4.699 4.340 0.000 0.000 0.276 45 Q C -0.940 174.654 176.000 -0.678 0.000 1.098 45 Q CA -0.483 54.916 55.803 -0.672 0.000 0.827 45 Q CB 2.244 30.784 28.738 -0.329 0.000 1.386 45 Q HN 0.596 nan 8.270 nan 0.000 0.443 46 S N 0.397 115.636 115.700 -0.769 0.000 2.564 46 S HA 0.020 4.490 4.470 0.000 0.000 0.278 46 S C 0.852 175.411 174.600 -0.067 0.000 1.333 46 S CA 0.018 58.106 58.200 -0.186 0.000 1.048 46 S CB 0.443 63.678 63.200 0.059 0.000 0.900 46 S HN 0.484 nan 8.310 nan 0.000 0.505 47 E N 2.658 122.880 120.200 0.036 0.000 2.265 47 E HA 0.024 4.375 4.350 0.000 0.000 0.196 47 E C -0.170 176.436 176.600 0.010 0.000 0.996 47 E CA 0.822 57.235 56.400 0.023 0.000 0.832 47 E CB 0.034 29.767 29.700 0.055 0.000 0.756 47 E HN 0.589 nan 8.360 nan 0.000 0.491 48 I N 1.522 122.106 120.570 0.023 0.000 2.478 48 I HA 0.241 4.411 4.170 0.000 0.000 0.287 48 I C -0.773 175.332 176.117 -0.019 0.000 1.042 48 I CA -0.655 60.643 61.300 -0.003 0.000 1.067 48 I CB 1.628 39.630 38.000 0.003 0.000 1.233 48 I HN -0.105 nan 8.210 nan 0.000 0.431 49 N N 7.414 126.088 118.700 -0.043 0.000 2.399 49 N HA 0.513 5.253 4.740 0.000 0.000 0.284 49 N C -0.752 174.719 175.510 -0.065 0.000 1.025 49 N CA -0.600 52.420 53.050 -0.050 0.000 0.885 49 N CB 2.803 41.259 38.487 -0.051 0.000 1.339 49 N HN 0.382 nan 8.380 nan 0.000 0.487 50 L N 1.668 122.837 121.223 -0.090 0.000 2.464 50 L HA 0.224 4.564 4.340 0.000 0.000 0.264 50 L C 1.689 178.533 176.870 -0.044 0.000 1.199 50 L CA -0.072 54.713 54.840 -0.093 0.000 0.818 50 L CB 0.779 42.755 42.059 -0.138 0.000 1.102 50 L HN 0.390 nan 8.230 nan 0.000 0.473 51 K N 1.803 122.186 120.400 -0.028 0.000 2.356 51 K HA 0.252 4.572 4.320 0.000 0.000 0.195 51 K C -0.020 176.581 176.600 0.002 0.000 1.037 51 K CA 0.451 56.733 56.287 -0.008 0.000 1.014 51 K CB 0.315 32.816 32.500 0.003 0.000 0.815 51 K HN 0.542 nan 8.250 nan 0.000 0.507 52 I N -2.242 118.331 120.570 0.004 0.000 2.686 52 I HA 0.327 4.497 4.170 0.000 0.000 0.295 52 I C -2.679 173.455 176.117 0.029 0.000 1.114 52 I CA -2.688 58.625 61.300 0.022 0.000 1.038 52 I CB 2.524 40.546 38.000 0.038 0.000 1.238 52 I HN -0.243 nan 8.210 nan 0.000 0.420 53 P HA 0.195 nan 4.420 nan 0.000 0.269 53 P C -0.710 176.670 177.300 0.133 0.000 1.601 53 P CA 0.280 63.439 63.100 0.099 0.000 0.831 53 P CB -0.163 31.596 31.700 0.098 0.000 1.688 54 L N 0.475 121.771 121.223 0.121 0.000 2.362 54 L HA 0.598 4.938 4.340 0.000 0.000 0.275 54 L C 0.211 177.201 176.870 0.200 0.000 0.998 54 L CA -1.233 53.727 54.840 0.200 0.000 0.820 54 L CB 2.526 44.742 42.059 0.261 0.000 1.270 54 L HN -0.204 nan 8.230 nan 0.000 0.415 55 V N -0.445 119.627 119.914 0.263 0.000 2.789 55 V HA 0.703 4.823 4.120 0.000 0.000 0.311 55 V C 0.011 176.227 176.094 0.204 0.000 1.073 55 V CA -0.637 61.774 62.300 0.185 0.000 0.921 55 V CB 1.811 33.818 31.823 0.307 0.000 1.009 55 V HN 0.816 nan 8.190 nan 0.000 0.426 56 S N 3.613 119.272 115.700 -0.069 0.000 2.565 56 S HA 0.794 5.264 4.470 0.000 0.000 0.274 56 S C 0.498 175.192 174.600 0.156 0.000 1.309 56 S CA -0.035 58.102 58.200 -0.106 0.000 1.043 56 S CB 1.191 64.084 63.200 -0.512 0.000 0.939 56 S HN 2.166 nan 8.310 nan 0.000 0.504 57 A N 2.847 125.782 122.820 0.192 0.000 2.507 57 A HA 0.335 4.655 4.320 0.000 0.000 0.235 57 A C 0.633 178.311 177.584 0.157 0.000 1.070 57 A CA -0.560 51.577 52.037 0.166 0.000 0.768 57 A CB -0.473 18.619 19.000 0.153 0.000 1.011 57 A HN 0.918 nan 8.150 nan 0.000 0.502 58 I N 2.005 122.661 120.570 0.144 0.000 2.382 58 I HA 0.093 4.264 4.170 0.000 0.000 0.297 58 I C -0.181 176.012 176.117 0.126 0.000 1.172 58 I CA 0.715 62.118 61.300 0.173 0.000 1.825 58 I CB -1.161 36.919 38.000 0.134 0.000 1.509 58 I HN 0.492 nan 8.210 nan 0.000 0.842 59 M N 2.261 121.908 119.600 0.079 0.000 2.446 59 M HA 0.297 4.777 4.480 0.000 0.000 0.294 59 M C 0.644 176.715 176.300 -0.383 0.000 1.158 59 M CA -0.581 54.660 55.300 -0.098 0.000 0.899 59 M CB 2.633 35.157 32.600 -0.126 0.000 1.687 59 M HN 0.229 nan 8.290 nan 0.000 0.455 60 Q N 0.349 119.724 119.800 -0.708 0.000 2.135 60 Q HA -0.132 4.209 4.340 0.000 0.000 0.204 60 Q C 1.527 176.979 176.000 -0.915 0.000 0.981 60 Q CA 1.963 56.941 55.803 -1.375 0.000 0.856 60 Q CB -0.212 28.136 28.738 -0.650 0.000 0.902 60 Q HN 0.861 nan 8.270 nan 0.000 0.425 61 S N -1.209 113.936 115.700 -0.925 0.000 2.631 61 S HA 0.142 4.612 4.470 0.000 0.000 0.217 61 S C 1.315 175.690 174.600 -0.375 0.000 0.958 61 S CA -0.083 57.569 58.200 -0.912 0.000 0.920 61 S CB 0.565 62.842 63.200 -1.538 0.000 0.776 61 S HN 0.092 nan 8.310 nan 0.000 0.517 62 V N -0.138 119.627 119.914 -0.249 0.000 3.278 62 V HA 0.269 4.389 4.120 0.000 0.000 0.215 62 V C 0.589 176.671 176.094 -0.020 0.000 1.287 62 V CA 0.224 62.481 62.300 -0.071 0.000 1.302 62 V CB -0.148 31.686 31.823 0.018 0.000 1.228 62 V HN 0.360 nan 8.190 nan 0.000 0.523 63 S N 1.835 117.554 115.700 0.032 0.000 3.170 63 S HA 0.608 5.078 4.470 0.000 0.000 0.257 63 S C 0.324 175.056 174.600 0.221 0.000 1.284 63 S CA 0.054 58.311 58.200 0.095 0.000 0.973 63 S CB 0.325 63.597 63.200 0.119 0.000 1.330 63 S HN 0.594 nan 8.310 nan 0.000 0.493 64 G N 1.534 110.420 108.800 0.144 0.000 2.642 64 G HA2 0.392 4.352 3.960 0.000 0.000 0.291 64 G HA3 0.392 4.352 3.960 0.000 0.000 0.291 64 G C 0.739 175.662 174.900 0.040 0.000 1.345 64 G CA -0.722 44.487 45.100 0.182 0.000 1.043 64 G HN 0.573 nan 8.290 nan 0.000 0.528 65 E N -0.298 119.908 120.200 0.010 0.000 2.106 65 E HA -0.114 4.237 4.350 0.000 0.000 0.192 65 E C 1.886 178.411 176.600 -0.126 0.000 0.984 65 E CA 1.024 57.387 56.400 -0.062 0.000 0.806 65 E CB -0.114 29.558 29.700 -0.048 0.000 0.750 65 E HN 0.442 nan 8.360 nan 0.000 0.458 66 K N -0.076 120.270 120.400 -0.090 0.000 2.097 66 K HA -0.133 4.187 4.320 0.000 0.000 0.206 66 K C 2.146 178.665 176.600 -0.135 0.000 1.049 66 K CA 1.670 57.881 56.287 -0.126 0.000 0.933 66 K CB -0.176 32.296 32.500 -0.046 0.000 0.717 66 K HN 0.135 nan 8.250 nan 0.000 0.442 67 M N 1.033 120.582 119.600 -0.084 0.000 2.086 67 M HA -0.089 4.392 4.480 0.000 0.000 0.261 67 M C 2.005 178.199 176.300 -0.177 0.000 1.067 67 M CA 1.717 56.961 55.300 -0.093 0.000 1.116 67 M CB -0.382 32.181 32.600 -0.061 0.000 1.348 67 M HN 0.103 nan 8.290 nan 0.000 0.407 68 A N -0.013 122.700 122.820 -0.178 0.000 1.940 68 A HA -0.139 4.181 4.320 0.000 0.000 0.219 68 A C 2.198 179.600 177.584 -0.303 0.000 1.176 68 A CA 2.064 53.970 52.037 -0.218 0.000 0.631 68 A CB -1.125 17.771 19.000 -0.173 0.000 0.814 68 A HN 0.627 nan 8.150 nan 0.000 0.446 69 I N -0.625 119.724 120.570 -0.369 0.000 2.193 69 I HA -0.192 3.978 4.170 0.000 0.000 0.240 69 I C 2.970 178.752 176.117 -0.559 0.000 1.084 69 I CA 0.951 61.895 61.300 -0.593 0.000 1.365 69 I CB -0.353 37.232 38.000 -0.691 0.000 1.064 69 I HN 0.324 nan 8.210 nan 0.000 0.410 70 A N 0.579 123.188 122.820 -0.352 0.000 1.940 70 A HA -0.214 4.106 4.320 0.000 0.000 0.219 70 A C 2.222 179.681 177.584 -0.209 0.000 1.176 70 A CA 1.598 53.489 52.037 -0.243 0.000 0.631 70 A CB -0.707 18.206 19.000 -0.145 0.000 0.814 70 A HN 0.387 nan 8.150 nan 0.000 0.446 71 L N -0.562 120.533 121.223 -0.213 0.000 2.095 71 L HA 0.134 4.474 4.340 0.000 0.000 0.204 71 L C 2.611 179.378 176.870 -0.173 0.000 1.080 71 L CA 1.958 56.698 54.840 -0.166 0.000 0.759 71 L CB -0.927 40.982 42.059 -0.250 0.000 0.914 71 L HN 0.309 nan 8.230 nan 0.000 0.439 72 A N -0.451 122.216 122.820 -0.256 0.000 1.972 72 A HA -0.197 4.124 4.320 0.000 0.000 0.219 72 A C 2.388 179.877 177.584 -0.158 0.000 1.169 72 A CA 1.498 53.412 52.037 -0.205 0.000 0.635 72 A CB -0.535 18.320 19.000 -0.241 0.000 0.810 72 A HN 0.485 nan 8.150 nan 0.000 0.446 73 R N -0.435 119.893 120.500 -0.286 0.000 2.152 73 R HA -0.079 4.261 4.340 0.000 0.000 0.232 73 R C 1.137 177.419 176.300 -0.030 0.000 1.117 73 R CA 1.256 57.281 56.100 -0.125 0.000 0.981 73 R CB -0.063 30.135 30.300 -0.171 0.000 0.870 73 R HN 0.448 nan 8.270 nan 0.000 0.451 74 E N -1.081 119.090 120.200 -0.048 0.000 2.479 74 E HA 0.083 4.434 4.350 0.000 0.000 0.193 74 E C 1.053 177.657 176.600 0.008 0.000 1.049 74 E CA 0.649 57.044 56.400 -0.008 0.000 0.870 74 E CB 1.119 30.820 29.700 0.001 0.000 0.944 74 E HN 0.525 nan 8.360 nan 0.000 0.492 75 G N 0.474 109.272 108.800 -0.004 0.000 2.184 75 G HA2 -0.177 3.784 3.960 0.000 0.000 0.206 75 G HA3 -0.177 3.784 3.960 0.000 0.000 0.206 75 G C 0.617 175.502 174.900 -0.025 0.000 0.995 75 G CA -0.135 44.964 45.100 -0.002 0.000 0.651 75 G HN 0.526 nan 8.290 nan 0.000 0.511 76 G N -0.849 107.930 108.800 -0.036 0.000 2.642 76 G HA2 0.768 4.728 3.960 0.000 0.000 0.291 76 G HA3 0.768 4.728 3.960 0.000 0.000 0.291 76 G C -0.625 174.200 174.900 -0.125 0.000 1.345 76 G CA -0.428 44.636 45.100 -0.059 0.000 1.043 76 G HN 0.888 nan 8.290 nan 0.000 0.528 77 I N -1.039 119.431 120.570 -0.167 0.000 2.865 77 I HA 0.522 4.693 4.170 0.000 0.000 0.302 77 I C -0.612 175.341 176.117 -0.273 0.000 1.140 77 I CA -0.655 60.494 61.300 -0.251 0.000 1.021 77 I CB 2.342 40.142 38.000 -0.333 0.000 1.233 77 I HN 0.454 nan 8.210 nan 0.000 0.427 78 S N 4.845 120.353 115.700 -0.321 0.000 2.537 78 S HA 0.594 5.064 4.470 0.000 0.000 0.301 78 S C -1.009 173.394 174.600 -0.329 0.000 1.092 78 S CA -0.314 57.745 58.200 -0.235 0.000 1.048 78 S CB 1.249 64.333 63.200 -0.194 0.000 1.053 78 S HN 0.343 nan 8.310 nan 0.000 0.501 79 F N 2.507 122.446 119.950 -0.018 0.000 2.311 79 F HA 0.391 4.918 4.527 0.000 0.000 0.371 79 F C 0.239 176.061 175.800 0.038 0.000 1.083 79 F CA -0.863 57.154 58.000 0.029 0.000 1.113 79 F CB 0.405 39.456 39.000 0.084 0.000 1.349 79 F HN 0.328 nan 8.300 nan 0.000 0.470 80 I N 4.523 125.139 120.570 0.076 0.000 2.906 80 I HA -0.197 3.974 4.170 0.000 0.000 0.301 80 I C 0.536 176.681 176.117 0.046 0.000 1.221 80 I CA 0.073 61.388 61.300 0.024 0.000 1.435 80 I CB -0.879 37.054 38.000 -0.113 0.000 1.345 80 I HN 0.329 nan 8.210 nan 0.000 0.558 81 F N 4.082 124.033 119.950 0.003 0.000 2.607 81 F HA 0.394 4.922 4.527 0.000 0.000 0.374 81 F C 1.289 177.046 175.800 -0.071 0.000 1.104 81 F CA -0.950 57.037 58.000 -0.022 0.000 1.296 81 F CB -0.207 38.764 39.000 -0.049 0.000 1.085 81 F HN 0.515 nan 8.300 nan 0.000 0.584 82 G N 0.883 109.695 108.800 0.021 0.000 3.088 82 G HA2 0.041 4.001 3.960 0.000 0.000 0.217 82 G HA3 0.041 4.001 3.960 0.000 0.000 0.217 82 G C 0.395 175.161 174.900 -0.223 0.000 1.159 82 G CA 0.245 45.280 45.100 -0.109 0.000 0.760 82 G HN 0.835 nan 8.290 nan 0.000 0.550 83 S N 0.432 116.050 115.700 -0.136 0.000 3.697 83 S HA 0.438 4.908 4.470 0.000 0.000 0.207 83 S C 0.164 174.118 174.600 -1.076 0.000 1.459 83 S CA -0.603 57.308 58.200 -0.482 0.000 1.122 83 S CB -0.479 62.688 63.200 -0.056 0.000 1.311 83 S HN 0.692 nan 8.310 nan 0.000 0.487 84 Q N -0.769 118.178 119.800 -1.421 0.000 2.738 84 Q HA 0.517 4.857 4.340 0.000 0.000 0.301 84 Q C -0.841 174.599 176.000 -0.933 0.000 0.901 84 Q CA -1.150 54.011 55.803 -1.070 0.000 0.756 84 Q CB 0.376 28.864 28.738 -0.416 0.000 1.463 84 Q HN 0.305 nan 8.270 nan 0.000 0.432 85 S N -0.136 115.414 115.700 -0.251 0.000 2.566 85 S HA 0.121 4.591 4.470 0.000 0.000 0.280 85 S C 1.129 175.696 174.600 -0.056 0.000 1.343 85 S CA -0.339 57.895 58.200 0.056 0.000 1.036 85 S CB 0.053 63.328 63.200 0.125 0.000 0.866 85 S HN 0.616 nan 8.310 nan 0.000 0.526 86 I N 1.241 121.828 120.570 0.028 0.000 2.226 86 I HA -0.163 4.007 4.170 0.000 0.000 0.245 86 I C 2.434 178.538 176.117 -0.021 0.000 1.100 86 I CA 1.548 62.847 61.300 -0.002 0.000 1.374 86 I CB -0.550 37.472 38.000 0.037 0.000 1.057 86 I HN 0.649 nan 8.210 nan 0.000 0.413 87 E N 0.354 120.552 120.200 -0.003 0.000 2.077 87 E HA -0.189 4.161 4.350 0.000 0.000 0.193 87 E C 2.295 178.874 176.600 -0.036 0.000 0.989 87 E CA 1.350 57.743 56.400 -0.012 0.000 0.800 87 E CB -0.364 29.338 29.700 0.003 0.000 0.746 87 E HN 0.244 nan 8.360 nan 0.000 0.452 88 S N -0.069 115.601 115.700 -0.050 0.000 2.355 88 S HA -0.225 4.245 4.470 0.000 0.000 0.222 88 S C 2.041 176.554 174.600 -0.145 0.000 1.031 88 S CA 1.557 59.710 58.200 -0.079 0.000 0.993 88 S CB -0.143 63.010 63.200 -0.078 0.000 0.859 88 S HN 0.344 nan 8.310 nan 0.000 0.453 89 Q N 0.192 119.872 119.800 -0.200 0.000 2.079 89 Q HA -0.043 4.297 4.340 0.000 0.000 0.200 89 Q C 2.156 178.071 176.000 -0.140 0.000 0.974 89 Q CA 1.426 57.075 55.803 -0.256 0.000 0.840 89 Q CB -0.474 28.101 28.738 -0.271 0.000 0.898 89 Q HN 0.635 nan 8.270 nan 0.000 0.430 90 A N 0.775 123.547 122.820 -0.079 0.000 1.933 90 A HA -0.114 4.206 4.320 0.000 0.000 0.218 90 A C 2.278 179.863 177.584 0.001 0.000 1.175 90 A CA 1.626 53.647 52.037 -0.027 0.000 0.628 90 A CB -0.936 18.058 19.000 -0.011 0.000 0.814 90 A HN 0.569 nan 8.150 nan 0.000 0.444 91 A N -0.601 122.208 122.820 -0.018 0.000 1.902 91 A HA -0.126 4.194 4.320 0.000 0.000 0.217 91 A C 2.256 179.862 177.584 0.038 0.000 1.181 91 A CA 1.794 53.840 52.037 0.014 0.000 0.623 91 A CB -0.523 18.470 19.000 -0.011 0.000 0.818 91 A HN 0.530 nan 8.150 nan 0.000 0.443 92 M N -0.846 118.739 119.600 -0.025 0.000 2.117 92 M HA -0.135 4.345 4.480 0.000 0.000 0.262 92 M C 2.126 178.414 176.300 -0.019 0.000 1.065 92 M CA 1.366 56.644 55.300 -0.036 0.000 1.114 92 M CB -0.398 32.136 32.600 -0.109 0.000 1.361 92 M HN 0.274 nan 8.290 nan 0.000 0.408 93 V N -0.639 119.263 119.914 -0.021 0.000 2.343 93 V HA -0.303 3.817 4.120 0.000 0.000 0.247 93 V C 2.211 178.320 176.094 0.024 0.000 1.051 93 V CA 2.326 64.618 62.300 -0.013 0.000 1.036 93 V CB -0.931 30.885 31.823 -0.012 0.000 0.654 93 V HN 0.487 nan 8.190 nan 0.000 0.451 94 H N 0.649 119.710 119.070 -0.016 0.000 2.319 94 H HA -0.138 4.418 4.556 0.000 0.000 0.299 94 H C 2.161 177.505 175.328 0.026 0.000 1.092 94 H CA 2.031 58.081 56.048 0.004 0.000 1.302 94 H CB -0.256 29.506 29.762 0.001 0.000 1.373 94 H HN 0.358 nan 8.280 nan 0.000 0.497 95 A N -0.153 122.718 122.820 0.086 0.000 1.940 95 A HA -0.139 4.181 4.320 0.000 0.000 0.219 95 A C 2.643 180.265 177.584 0.064 0.000 1.176 95 A CA 1.796 53.878 52.037 0.076 0.000 0.631 95 A CB -0.864 18.191 19.000 0.091 0.000 0.814 95 A HN 0.347 nan 8.150 nan 0.000 0.446 96 V N 0.173 120.097 119.914 0.016 0.000 2.379 96 V HA -0.168 3.952 4.120 0.000 0.000 0.245 96 V C 2.374 178.514 176.094 0.077 0.000 1.044 96 V CA 1.913 64.227 62.300 0.024 0.000 1.036 96 V CB -0.514 31.287 31.823 -0.037 0.000 0.664 96 V HN 0.394 nan 8.190 nan 0.000 0.453 97 K N 0.697 121.087 120.400 -0.016 0.000 2.211 97 K HA -0.050 4.270 4.320 0.000 0.000 0.203 97 K C 0.939 177.492 176.600 -0.077 0.000 1.050 97 K CA 0.982 57.239 56.287 -0.050 0.000 0.945 97 K CB -0.427 32.013 32.500 -0.101 0.000 0.732 97 K HN 0.470 nan 8.250 nan 0.000 0.451 98 N N -0.116 118.515 118.700 -0.115 0.000 2.389 98 N HA 0.075 4.815 4.740 0.000 0.000 0.260 98 N C 0.381 175.915 175.510 0.040 0.000 1.191 98 N CA -0.180 52.809 53.050 -0.101 0.000 0.885 98 N CB 0.020 38.360 38.487 -0.246 0.000 1.162 98 N HN -0.042 nan 8.380 nan 0.000 0.512 99 F N 1.471 121.407 119.950 -0.024 0.000 2.259 99 F HA 0.075 4.603 4.527 0.000 0.000 0.298 99 F C 1.251 177.068 175.800 0.029 0.000 1.088 99 F CA 1.163 59.188 58.000 0.040 0.000 1.358 99 F CB 0.316 39.403 39.000 0.145 0.000 1.040 99 F HN -0.093 nan 8.300 nan 0.000 0.505 100 K N 0.017 120.393 120.400 -0.040 0.000 2.589 100 K HA 0.212 4.532 4.320 0.000 0.000 0.204 100 K C 1.353 177.872 176.600 -0.136 0.000 1.029 100 K CA 0.294 56.493 56.287 -0.147 0.000 1.177 100 K CB -0.060 32.357 32.500 -0.138 0.000 0.902 100 K HN 0.287 nan 8.250 nan 0.000 0.501 101 A N 0.999 123.743 122.820 -0.127 0.000 1.919 101 A HA 0.391 4.711 4.320 0.000 0.000 0.211 101 A C 0.900 178.435 177.584 -0.081 0.000 1.310 101 A CA 0.891 52.878 52.037 -0.085 0.000 0.651 101 A CB 0.318 19.285 19.000 -0.055 0.000 0.996 101 A HN 0.333 nan 8.150 nan 0.000 0.479 102 G N -2.688 106.059 108.800 -0.088 0.000 2.429 102 G HA2 0.355 4.315 3.960 0.000 0.000 0.300 102 G HA3 0.355 4.315 3.960 0.000 0.000 0.300 102 G C -0.202 174.704 174.900 0.010 0.000 1.598 102 G CA 0.018 45.095 45.100 -0.038 0.000 0.863 102 G HN 0.472 nan 8.290 nan 0.000 0.614 103 F N 2.054 121.946 119.950 -0.096 0.000 2.234 103 F HA 0.262 4.789 4.527 0.000 0.000 0.296 103 F C 1.672 177.461 175.800 -0.018 0.000 1.089 103 F CA 1.536 59.504 58.000 -0.052 0.000 1.343 103 F CB 0.060 39.031 39.000 -0.049 0.000 1.040 103 F HN 0.538 nan 8.300 nan 0.000 0.498 104 V N -0.315 119.775 119.914 0.294 0.000 3.665 104 V HA 0.544 4.664 4.120 0.000 0.000 0.279 104 V C 0.688 176.813 176.094 0.051 0.000 1.000 104 V CA -0.237 62.175 62.300 0.187 0.000 0.935 104 V CB 0.197 32.128 31.823 0.179 0.000 1.240 104 V HN 0.170 nan 8.190 nan 0.000 0.418 105 V N -2.528 117.412 119.914 0.044 0.000 3.707 105 V HA 0.665 4.785 4.120 0.000 0.000 0.293 105 V C 0.659 176.767 176.094 0.022 0.000 1.307 105 V CA 0.068 62.380 62.300 0.020 0.000 0.971 105 V CB 0.948 32.777 31.823 0.011 0.000 1.263 105 V HN 1.385 nan 8.190 nan 0.000 0.473 106 S N 1.245 116.955 115.700 0.016 0.000 3.266 106 S HA 0.249 4.719 4.470 0.000 0.000 0.209 106 S C 0.037 174.645 174.600 0.014 0.000 1.409 106 S CA -0.485 57.724 58.200 0.014 0.000 1.179 106 S CB -1.729 61.477 63.200 0.010 0.000 1.218 106 S HN 0.956 nan 8.310 nan 0.000 0.514 221 C N 1.458 120.702 119.300 -0.094 0.000 2.325 221 C HA 0.450 4.910 4.460 0.000 0.000 0.347 221 C C 1.785 176.731 174.990 -0.073 0.000 1.263 221 C CA -0.414 58.563 59.018 -0.068 0.000 1.806 221 C CB -0.044 27.711 27.740 0.025 0.000 2.405 221 C HN 0.717 nan 8.230 nan 0.000 0.537 222 H N 1.509 120.594 119.070 0.026 0.000 2.559 222 H HA 0.010 4.566 4.556 0.000 0.000 0.273 222 H C 1.026 176.364 175.328 0.017 0.000 1.000 222 H CA 0.975 57.033 56.048 0.017 0.000 1.195 222 H CB 0.168 29.935 29.762 0.008 0.000 1.368 222 H HN 0.634 nan 8.280 nan 0.000 0.592 223 N N 1.241 120.014 118.700 0.121 0.000 2.234 223 N HA -0.007 4.734 4.740 0.000 0.000 0.227 223 N C -0.139 175.409 175.510 0.064 0.000 1.151 223 N CA 0.004 53.101 53.050 0.078 0.000 0.865 223 N CB 0.927 39.448 38.487 0.057 0.000 1.066 223 N HN 0.619 nan 8.380 nan 0.000 0.515 224 E N 0.547 120.799 120.200 0.085 0.000 2.392 224 E HA 0.077 4.427 4.350 0.000 0.000 0.264 224 E C -0.304 176.356 176.600 0.100 0.000 1.024 224 E CA -0.356 56.117 56.400 0.123 0.000 0.903 224 E CB 1.045 30.878 29.700 0.222 0.000 0.963 224 E HN -0.092 nan 8.360 nan 0.000 0.432 225 L N 4.741 126.026 121.223 0.103 0.000 2.255 225 L HA 0.322 4.663 4.340 0.000 0.000 0.289 225 L C -0.762 176.163 176.870 0.092 0.000 1.046 225 L CA -0.460 54.413 54.840 0.056 0.000 0.816 225 L CB 0.971 43.030 42.059 0.000 0.000 1.197 225 L HN 0.599 nan 8.230 nan 0.000 0.427 226 V N 1.246 121.182 119.914 0.037 0.000 3.160 226 V HA 0.792 4.912 4.120 0.000 0.000 0.310 226 V C -0.745 175.337 176.094 -0.021 0.000 1.181 226 V CA -0.894 61.407 62.300 0.002 0.000 1.047 226 V CB 1.821 33.611 31.823 -0.054 0.000 1.068 226 V HN 0.727 nan 8.190 nan 0.000 0.441 227 D N 0.403 120.783 120.400 -0.035 0.000 2.506 227 D HA 0.345 4.985 4.640 0.000 0.000 0.272 227 D C 1.370 177.650 176.300 -0.034 0.000 1.214 227 D CA 0.145 54.126 54.000 -0.031 0.000 1.067 227 D CB 0.695 41.476 40.800 -0.031 0.000 1.117 227 D HN 0.840 nan 8.370 nan 0.000 0.578 228 S N -1.617 114.066 115.700 -0.027 0.000 2.500 228 S HA -0.221 4.249 4.470 0.000 0.000 0.239 228 S C 1.251 175.832 174.600 -0.031 0.000 0.989 228 S CA 0.815 59.000 58.200 -0.025 0.000 0.951 228 S CB -0.614 62.576 63.200 -0.018 0.000 0.759 228 S HN 0.551 nan 8.310 nan 0.000 0.523 229 Q N 0.218 119.994 119.800 -0.039 0.000 2.246 229 Q HA 0.241 4.581 4.340 0.000 0.000 0.202 229 Q C -0.266 175.692 176.000 -0.070 0.000 0.883 229 Q CA -0.304 55.471 55.803 -0.047 0.000 0.952 229 Q CB 0.219 28.931 28.738 -0.044 0.000 1.078 229 Q HN 0.240 nan 8.270 nan 0.000 0.493 230 K N -0.295 120.059 120.400 -0.077 0.000 3.341 230 K HA -0.178 4.142 4.320 0.000 0.000 0.305 230 K C -0.700 175.786 176.600 -0.189 0.000 1.270 230 K CA 0.869 57.088 56.287 -0.114 0.000 0.897 230 K CB -1.529 30.907 32.500 -0.106 0.000 1.264 230 K HN 0.294 nan 8.250 nan 0.000 0.468 231 R N 0.076 120.483 120.500 -0.155 0.000 2.457 231 R HA 0.341 4.681 4.340 0.000 0.000 0.284 231 R C 0.090 176.305 176.300 -0.142 0.000 1.024 231 R CA -0.771 55.218 56.100 -0.186 0.000 1.025 231 R CB 0.332 30.573 30.300 -0.098 0.000 1.063 231 R HN -0.091 nan 8.270 nan 0.000 0.493 232 Y N 1.971 122.260 120.300 -0.019 0.000 2.712 232 Y HA -0.034 4.516 4.550 0.000 0.000 0.333 232 Y C 0.822 176.679 175.900 -0.072 0.000 1.225 232 Y CA 0.138 58.211 58.100 -0.044 0.000 1.499 232 Y CB 0.138 38.568 38.460 -0.049 0.000 1.288 232 Y HN 0.267 nan 8.280 nan 0.000 0.575 233 L N 3.525 124.800 121.223 0.087 0.000 2.436 233 L HA 0.539 4.880 4.340 0.000 0.000 0.265 233 L C -0.090 176.732 176.870 -0.080 0.000 1.168 233 L CA -0.590 54.237 54.840 -0.023 0.000 0.815 233 L CB 1.001 43.024 42.059 -0.060 0.000 1.109 233 L HN 0.456 nan 8.230 nan 0.000 0.462 234 V N 1.083 120.918 119.914 -0.131 0.000 3.048 234 V HA 0.803 4.924 4.120 0.000 0.000 0.303 234 V C -0.291 175.643 176.094 -0.266 0.000 1.214 234 V CA -0.188 61.993 62.300 -0.198 0.000 0.984 234 V CB 2.238 33.984 31.823 -0.128 0.000 1.054 234 V HN 0.822 nan 8.190 nan 0.000 0.430 235 G N 2.823 111.360 108.800 -0.439 0.000 2.597 235 G HA2 0.959 4.920 3.960 0.000 0.000 0.317 235 G HA3 0.959 4.920 3.960 0.000 0.000 0.317 235 G C -0.856 173.939 174.900 -0.175 0.000 1.230 235 G CA -0.307 44.493 45.100 -0.500 0.000 0.996 235 G HN 1.669 nan 8.290 nan 0.000 0.490 236 A N -0.827 122.046 122.820 0.088 0.000 2.488 236 A HA 0.785 5.105 4.320 0.000 0.000 0.295 236 A C 0.057 177.789 177.584 0.247 0.000 1.045 236 A CA 0.021 52.140 52.037 0.136 0.000 0.703 236 A CB 1.395 20.415 19.000 0.034 0.000 1.271 236 A HN 1.610 nan 8.150 nan 0.000 0.400 237 G N 0.855 109.780 108.800 0.208 0.000 2.444 237 G HA2 0.597 4.557 3.960 0.000 0.000 0.268 237 G HA3 0.597 4.557 3.960 0.000 0.000 0.268 237 G C 0.005 174.963 174.900 0.098 0.000 1.203 237 G CA 0.004 45.201 45.100 0.162 0.000 0.835 237 G HN 1.515 nan 8.290 nan 0.000 0.543 238 I N -1.065 119.558 120.570 0.090 0.000 3.042 238 I HA 0.723 4.893 4.170 0.000 0.000 0.310 238 I C -0.906 175.266 176.117 0.091 0.000 1.117 238 I CA -1.543 59.812 61.300 0.091 0.000 1.003 238 I CB 2.821 40.885 38.000 0.107 0.000 1.228 238 I HN 0.573 nan 8.210 nan 0.000 0.443 239 N N -0.330 118.442 118.700 0.121 0.000 2.457 239 N HA 0.428 5.168 4.740 0.000 0.000 0.290 239 N C 0.309 175.922 175.510 0.172 0.000 1.232 239 N CA -0.231 52.889 53.050 0.118 0.000 0.852 239 N CB 1.402 39.961 38.487 0.121 0.000 1.313 239 N HN 0.713 nan 8.380 nan 0.000 0.522 240 T N -3.063 111.572 114.554 0.135 0.000 3.194 240 T HA 0.187 4.537 4.350 0.000 0.000 0.251 240 T C 0.825 175.696 174.700 0.286 0.000 1.132 240 T CA 0.196 62.426 62.100 0.217 0.000 1.028 240 T CB -0.256 68.692 68.868 0.134 0.000 0.976 240 T HN 0.335 nan 8.240 nan 0.000 0.535 241 R N 2.116 122.703 120.500 0.145 0.000 2.009 241 R HA 0.135 4.476 4.340 0.000 0.000 0.206 241 R C 1.165 177.364 176.300 -0.168 0.000 1.356 241 R CA 1.262 57.339 56.100 -0.039 0.000 1.088 241 R CB -0.798 29.453 30.300 -0.081 0.000 0.959 241 R HN 0.574 nan 8.270 nan 0.000 0.469 242 D N 1.484 121.825 120.400 -0.098 0.000 2.460 242 D HA -0.025 4.615 4.640 0.000 0.000 0.229 242 D C 1.290 177.465 176.300 -0.209 0.000 1.170 242 D CA -0.326 53.562 54.000 -0.187 0.000 0.827 242 D CB -0.649 40.124 40.800 -0.046 0.000 0.973 242 D HN 0.228 nan 8.370 nan 0.000 0.496 243 F N 0.268 120.126 119.950 -0.153 0.000 2.269 243 F HA 0.075 4.602 4.527 0.001 0.000 0.301 243 F C 1.874 177.438 175.800 -0.393 0.000 1.082 243 F CA 0.311 58.196 58.000 -0.191 0.000 1.360 243 F CB -0.518 38.386 39.000 -0.160 0.000 1.041 243 F HN -0.133 nan 8.300 nan 0.000 0.512 244 R N 0.317 120.209 120.500 -1.014 0.000 2.148 244 R HA -0.088 4.252 4.340 0.000 0.000 0.227 244 R C 1.554 177.701 176.300 -0.255 0.000 1.103 244 R CA 1.550 57.080 56.100 -0.951 0.000 0.983 244 R CB -0.278 29.480 30.300 -0.905 0.000 0.874 244 R HN 0.349 nan 8.270 nan 0.000 0.451 245 E N -0.451 119.640 120.200 -0.181 0.000 2.206 245 E HA 0.056 4.406 4.350 0.000 0.000 0.195 245 E C 1.752 178.376 176.600 0.039 0.000 0.935 245 E CA 0.368 56.751 56.400 -0.028 0.000 0.875 245 E CB 0.019 29.693 29.700 -0.045 0.000 0.841 245 E HN 0.072 nan 8.360 nan 0.000 0.477 246 R N 0.619 121.136 120.500 0.028 0.000 2.073 246 R HA -0.102 4.239 4.340 0.000 0.000 0.234 246 R C 1.978 178.348 176.300 0.116 0.000 1.134 246 R CA 1.334 57.475 56.100 0.068 0.000 0.952 246 R CB -0.328 30.013 30.300 0.069 0.000 0.850 246 R HN 0.048 nan 8.270 nan 0.000 0.433 247 V N 1.469 121.492 119.914 0.182 0.000 2.231 247 V HA -0.199 3.921 4.120 0.000 0.000 0.248 247 V C -0.856 175.386 176.094 0.246 0.000 1.054 247 V CA 2.114 64.565 62.300 0.251 0.000 1.015 247 V CB -1.194 30.907 31.823 0.462 0.000 0.638 247 V HN 0.345 nan 8.190 nan 0.000 0.444 248 P HA -0.187 nan 4.420 nan 0.000 0.216 248 P C 1.663 179.070 177.300 0.178 0.000 1.153 248 P CA 2.141 65.437 63.100 0.326 0.000 0.858 248 P CB -0.184 31.716 31.700 0.334 0.000 0.789 249 A N -0.965 121.934 122.820 0.132 0.000 1.933 249 A HA -0.151 4.170 4.320 0.000 0.000 0.218 249 A C 2.184 179.805 177.584 0.061 0.000 1.175 249 A CA 1.381 53.466 52.037 0.080 0.000 0.628 249 A CB -1.567 17.468 19.000 0.057 0.000 0.814 249 A HN 0.127 nan 8.150 nan 0.000 0.444 250 L N -0.801 120.458 121.223 0.060 0.000 2.109 250 L HA -0.103 4.237 4.340 0.000 0.000 0.207 250 L C 2.487 179.370 176.870 0.022 0.000 1.086 250 L CA 0.699 55.560 54.840 0.034 0.000 0.760 250 L CB -0.479 41.600 42.059 0.032 0.000 0.910 250 L HN 0.231 nan 8.230 nan 0.000 0.437 251 V N -0.154 119.768 119.914 0.014 0.000 2.261 251 V HA -0.226 3.894 4.120 0.000 0.000 0.246 251 V C 2.526 178.634 176.094 0.022 0.000 1.047 251 V CA 1.618 63.900 62.300 -0.028 0.000 1.015 251 V CB -0.502 31.255 31.823 -0.109 0.000 0.642 251 V HN 0.443 nan 8.190 nan 0.000 0.446 252 E N 0.872 121.108 120.200 0.060 0.000 2.118 252 E HA -0.205 4.146 4.350 0.000 0.000 0.195 252 E C 2.234 178.879 176.600 0.076 0.000 0.992 252 E CA 1.550 57.992 56.400 0.070 0.000 0.804 252 E CB -0.634 29.110 29.700 0.074 0.000 0.741 252 E HN 0.596 nan 8.360 nan 0.000 0.458 253 A N 0.261 123.126 122.820 0.075 0.000 2.172 253 A HA 0.182 4.502 4.320 0.000 0.000 0.216 253 A C 1.754 179.394 177.584 0.093 0.000 1.154 253 A CA 1.346 53.455 52.037 0.118 0.000 0.701 253 A CB -0.323 18.730 19.000 0.088 0.000 0.789 253 A HN 0.340 nan 8.150 nan 0.000 0.465 254 G N -2.288 106.539 108.800 0.045 0.000 2.131 254 G HA2 0.166 4.126 3.960 0.000 0.000 0.201 254 G HA3 0.166 4.126 3.960 0.000 0.000 0.201 254 G C 0.308 175.202 174.900 -0.011 0.000 1.000 254 G CA 0.130 45.237 45.100 0.012 0.000 0.680 254 G HN 1.565 nan 8.290 nan 0.000 0.514 255 A N 0.183 122.995 122.820 -0.013 0.000 2.520 255 A HA 0.483 4.803 4.320 0.000 0.000 0.245 255 A C 1.258 178.821 177.584 -0.036 0.000 1.072 255 A CA 0.931 52.950 52.037 -0.030 0.000 0.761 255 A CB 0.269 19.258 19.000 -0.019 0.000 1.004 255 A HN 0.299 nan 8.150 nan 0.000 0.499 256 D N 0.650 121.020 120.400 -0.050 0.000 2.213 256 D HA 0.071 4.712 4.640 0.000 0.000 0.205 256 D C 0.385 176.676 176.300 -0.015 0.000 0.961 256 D CA 1.416 55.392 54.000 -0.041 0.000 0.853 256 D CB 0.479 41.244 40.800 -0.058 0.000 0.967 256 D HN 0.334 nan 8.370 nan 0.000 0.496 257 V N 0.436 120.345 119.914 -0.009 0.000 3.120 257 V HA 0.389 4.509 4.120 0.000 0.000 0.303 257 V C -1.740 174.453 176.094 0.166 0.000 1.238 257 V CA -0.769 61.589 62.300 0.096 0.000 1.008 257 V CB 2.480 34.403 31.823 0.166 0.000 1.064 257 V HN -0.133 nan 8.190 nan 0.000 0.434 258 L N 3.988 125.350 121.223 0.231 0.000 2.279 258 L HA 0.849 5.189 4.340 0.000 0.000 0.262 258 L C -0.873 176.164 176.870 0.279 0.000 1.019 258 L CA -0.690 54.294 54.840 0.241 0.000 0.823 258 L CB 2.069 44.197 42.059 0.116 0.000 1.358 258 L HN 0.770 nan 8.230 nan 0.000 0.432 259 C N 1.826 121.242 119.300 0.192 0.000 2.832 259 C HA 0.459 4.919 4.460 0.000 0.000 0.383 259 C C -0.306 174.670 174.990 -0.025 0.000 1.046 259 C CA -0.583 58.426 59.018 -0.014 0.000 1.242 259 C CB 0.354 28.024 27.740 -0.115 0.000 1.693 259 C HN 0.643 nan 8.230 nan 0.000 0.497 260 I N 4.486 125.009 120.570 -0.079 0.000 2.598 260 I HA 0.124 4.294 4.170 0.000 0.000 0.284 260 I C 0.190 176.293 176.117 -0.024 0.000 1.140 260 I CA 0.814 62.094 61.300 -0.032 0.000 1.420 260 I CB 0.387 38.359 38.000 -0.046 0.000 1.387 260 I HN 0.616 nan 8.210 nan 0.000 0.553 261 D N 5.888 126.298 120.400 0.017 0.000 2.396 261 D HA 0.394 5.035 4.640 0.000 0.000 0.225 261 D C -0.687 175.635 176.300 0.036 0.000 1.121 261 D CA 0.113 54.129 54.000 0.026 0.000 0.853 261 D CB 0.904 41.736 40.800 0.053 0.000 1.043 261 D HN 0.467 nan 8.370 nan 0.000 0.500 262 S N 1.649 117.366 115.700 0.029 0.000 2.547 262 S HA 0.325 4.795 4.470 0.000 0.000 0.270 262 S C 0.746 175.366 174.600 0.034 0.000 1.150 262 S CA -0.128 58.094 58.200 0.038 0.000 0.850 262 S CB 0.929 64.158 63.200 0.048 0.000 1.118 262 S HN 0.314 nan 8.310 nan 0.000 0.461 263 S N 1.437 117.159 115.700 0.036 0.000 2.470 263 S HA 0.140 4.610 4.470 0.000 0.000 0.225 263 S C 0.229 174.852 174.600 0.039 0.000 1.006 263 S CA 0.833 59.052 58.200 0.031 0.000 0.934 263 S CB -0.240 62.975 63.200 0.025 0.000 0.778 263 S HN 0.700 nan 8.310 nan 0.000 0.517 264 D N 0.614 121.047 120.400 0.055 0.000 2.375 264 D HA 0.458 5.098 4.640 0.000 0.000 0.259 264 D C 0.736 177.100 176.300 0.107 0.000 1.235 264 D CA -0.388 53.659 54.000 0.078 0.000 0.924 264 D CB 0.820 41.664 40.800 0.072 0.000 1.143 264 D HN 0.116 nan 8.370 nan 0.000 0.529 265 G N 1.919 110.779 108.800 0.101 0.000 2.744 265 G HA2 -0.104 3.856 3.960 0.000 0.000 0.211 265 G HA3 -0.104 3.856 3.960 0.000 0.000 0.211 265 G C 0.506 175.521 174.900 0.191 0.000 1.143 265 G CA -0.181 44.985 45.100 0.110 0.000 0.788 265 G HN 0.426 nan 8.290 nan 0.000 0.534 266 F N 2.728 122.681 119.950 0.004 0.000 2.662 266 F HA 0.541 5.069 4.527 0.000 0.000 0.365 266 F C 0.358 176.090 175.800 -0.113 0.000 1.222 266 F CA -1.391 56.569 58.000 -0.067 0.000 1.315 266 F CB -0.431 38.514 39.000 -0.093 0.000 1.711 266 F HN -0.020 nan 8.300 nan 0.000 0.651 267 S N 2.037 117.880 115.700 0.237 0.000 2.540 267 S HA 0.224 4.694 4.470 0.000 0.000 0.275 267 S C 0.895 175.610 174.600 0.192 0.000 1.123 267 S CA -0.636 57.649 58.200 0.142 0.000 0.907 267 S CB 1.372 64.721 63.200 0.249 0.000 1.081 267 S HN 0.599 nan 8.310 nan 0.000 0.476 268 E N 2.464 122.670 120.200 0.010 0.000 2.204 268 E HA -0.135 4.215 4.350 0.000 0.000 0.195 268 E C 0.569 177.141 176.600 -0.045 0.000 0.990 268 E CA 1.485 57.885 56.400 0.000 0.000 0.821 268 E CB -0.033 29.529 29.700 -0.229 0.000 0.750 268 E HN 0.875 nan 8.360 nan 0.000 0.477 269 W N 0.939 122.296 121.300 0.096 0.000 2.374 269 W HA -0.144 4.517 4.660 0.000 0.000 0.288 269 W C 2.458 178.995 176.519 0.030 0.000 1.218 269 W CA 0.632 58.018 57.345 0.069 0.000 1.245 269 W CB -0.003 29.497 29.460 0.065 0.000 1.126 269 W HN 0.136 nan 8.180 nan 0.000 0.545 270 Q N 0.507 120.461 119.800 0.257 0.000 2.123 270 Q HA -0.169 4.171 4.340 0.000 0.000 0.199 270 Q C 2.062 178.085 176.000 0.039 0.000 0.966 270 Q CA 1.147 57.021 55.803 0.118 0.000 0.845 270 Q CB -0.445 28.364 28.738 0.118 0.000 0.907 270 Q HN 0.391 nan 8.270 nan 0.000 0.439 271 K N 1.215 121.662 120.400 0.077 0.000 2.057 271 K HA -0.125 4.195 4.320 0.000 0.000 0.207 271 K C 2.020 178.606 176.600 -0.025 0.000 1.049 271 K CA 0.906 57.173 56.287 -0.034 0.000 0.931 271 K CB -0.049 32.423 32.500 -0.046 0.000 0.714 271 K HN 0.094 nan 8.250 nan 0.000 0.440 272 I N 0.713 121.293 120.570 0.016 0.000 2.179 272 I HA -0.265 3.906 4.170 0.000 0.000 0.242 272 I C 2.141 178.235 176.117 -0.038 0.000 1.088 272 I CA 1.445 62.772 61.300 0.044 0.000 1.357 272 I CB -0.395 37.676 38.000 0.118 0.000 1.051 272 I HN 0.259 nan 8.210 nan 0.000 0.409 273 T N 1.196 115.616 114.554 -0.224 0.000 2.708 273 T HA -0.130 4.221 4.350 0.000 0.000 0.266 273 T C 1.912 176.460 174.700 -0.252 0.000 1.037 273 T CA 1.435 63.147 62.100 -0.647 0.000 1.146 273 T CB -0.279 68.215 68.868 -0.623 0.000 0.865 273 T HN 0.242 nan 8.240 nan 0.000 0.435 274 I N 1.123 121.620 120.570 -0.121 0.000 2.286 274 I HA -0.089 4.081 4.170 0.000 0.000 0.248 274 I C 2.873 178.995 176.117 0.009 0.000 1.115 274 I CA 1.171 62.441 61.300 -0.050 0.000 1.392 274 I CB -0.718 37.233 38.000 -0.082 0.000 1.065 274 I HN 0.310 nan 8.210 nan 0.000 0.418 275 G N 0.102 108.910 108.800 0.014 0.000 2.421 275 G HA2 -0.308 3.652 3.960 0.000 0.000 0.216 275 G HA3 -0.308 3.652 3.960 0.000 0.000 0.216 275 G C 1.449 176.417 174.900 0.112 0.000 1.171 275 G CA 0.443 45.570 45.100 0.045 0.000 0.775 275 G HN 0.516 nan 8.290 nan 0.000 0.543 276 W N 1.136 122.434 121.300 -0.004 0.000 2.374 276 W HA -0.001 4.659 4.660 0.000 0.000 0.288 276 W C 2.277 178.856 176.519 0.101 0.000 1.218 276 W CA 1.187 58.584 57.345 0.086 0.000 1.245 276 W CB -0.042 29.554 29.460 0.228 0.000 1.126 276 W HN 0.180 nan 8.180 nan 0.000 0.545 277 I N 0.297 121.051 120.570 0.307 0.000 2.286 277 I HA -0.268 3.902 4.170 0.000 0.000 0.245 277 I C 2.572 178.753 176.117 0.107 0.000 1.104 277 I CA 0.984 62.444 61.300 0.267 0.000 1.397 277 I CB -0.582 37.587 38.000 0.282 0.000 1.072 277 I HN -0.143 nan 8.210 nan 0.000 0.417 278 R N 0.657 121.186 120.500 0.048 0.000 2.092 278 R HA -0.156 4.184 4.340 0.000 0.000 0.231 278 R C 2.078 178.347 176.300 -0.051 0.000 1.119 278 R CA 1.007 57.116 56.100 0.015 0.000 0.970 278 R CB -0.627 29.675 30.300 0.004 0.000 0.864 278 R HN 0.413 nan 8.270 nan 0.000 0.440 279 E N 0.938 121.067 120.200 -0.118 0.000 2.208 279 E HA -0.147 4.203 4.350 0.000 0.000 0.193 279 E C 1.577 177.997 176.600 -0.300 0.000 0.988 279 E CA 1.065 57.358 56.400 -0.179 0.000 0.828 279 E CB 0.192 29.788 29.700 -0.173 0.000 0.763 279 E HN -0.009 nan 8.360 nan 0.000 0.478 280 K N -0.675 119.438 120.400 -0.478 0.000 2.308 280 K HA -0.012 4.309 4.320 0.000 0.000 0.197 280 K C 0.575 176.760 176.600 -0.692 0.000 1.049 280 K CA 0.471 56.323 56.287 -0.726 0.000 0.991 280 K CB 0.296 32.040 32.500 -1.260 0.000 0.836 280 K HN 0.155 nan 8.250 nan 0.000 0.500 281 Y N -1.045 119.157 120.300 -0.164 0.000 2.610 281 Y HA 0.221 4.772 4.550 0.000 0.000 0.254 281 Y C 1.047 176.918 175.900 -0.048 0.000 1.110 281 Y CA 0.063 58.115 58.100 -0.080 0.000 1.238 281 Y CB 0.773 39.206 38.460 -0.044 0.000 1.322 281 Y HN 0.168 nan 8.280 nan 0.000 0.547 282 G N 1.021 109.862 108.800 0.068 0.000 2.564 282 G HA2 -0.311 3.649 3.960 0.000 0.000 0.273 282 G HA3 -0.311 3.649 3.960 0.000 0.000 0.273 282 G C 0.193 175.136 174.900 0.071 0.000 1.242 282 G CA 0.404 45.532 45.100 0.047 0.000 0.951 282 G HN 0.279 nan 8.290 nan 0.000 0.564 283 D N 0.734 121.170 120.400 0.060 0.000 2.370 283 D HA 0.195 4.835 4.640 0.000 0.000 0.230 283 D C 1.865 178.205 176.300 0.066 0.000 1.143 283 D CA 0.310 54.347 54.000 0.063 0.000 0.834 283 D CB 0.373 41.209 40.800 0.061 0.000 0.944 283 D HN 0.261 nan 8.370 nan 0.000 0.504 284 K N -0.411 120.033 120.400 0.073 0.000 2.314 284 K HA 0.099 4.419 4.320 0.000 0.000 0.198 284 K C 0.490 177.102 176.600 0.020 0.000 1.045 284 K CA 0.298 56.620 56.287 0.057 0.000 0.988 284 K CB 0.673 33.219 32.500 0.077 0.000 0.783 284 K HN -0.079 nan 8.250 nan 0.000 0.484 285 V N 2.652 122.570 119.914 0.007 0.000 2.384 285 V HA 0.232 4.353 4.120 0.000 0.000 0.287 285 V C -0.436 175.663 176.094 0.007 0.000 1.020 285 V CA -1.126 61.135 62.300 -0.065 0.000 0.850 285 V CB 1.525 33.207 31.823 -0.235 0.000 0.987 285 V HN -0.005 nan 8.190 nan 0.000 0.436 286 K N 3.636 124.054 120.400 0.030 0.000 2.201 286 K HA 0.625 4.946 4.320 0.000 0.000 0.278 286 K C -0.660 175.986 176.600 0.077 0.000 1.027 286 K CA -0.378 55.956 56.287 0.079 0.000 0.909 286 K CB 2.103 34.681 32.500 0.129 0.000 1.062 286 K HN 0.446 nan 8.250 nan 0.000 0.465 287 V N 1.453 121.386 119.914 0.033 0.000 2.569 287 V HA 0.617 4.737 4.120 0.000 0.000 0.301 287 V C -0.263 175.680 176.094 -0.251 0.000 1.044 287 V CA -0.520 61.755 62.300 -0.043 0.000 0.874 287 V CB 1.779 33.582 31.823 -0.034 0.000 1.002 287 V HN 0.833 nan 8.190 nan 0.000 0.424 288 G N 4.476 112.943 108.800 -0.555 0.000 2.451 288 G HA2 0.829 4.789 3.960 0.000 0.000 0.303 288 G HA3 0.829 4.789 3.960 0.000 0.000 0.303 288 G C -0.360 174.123 174.900 -0.695 0.000 1.166 288 G CA 0.026 44.296 45.100 -1.382 0.000 0.884 288 G HN 1.569 nan 8.290 nan 0.000 0.514 289 A N -0.698 121.785 122.820 -0.562 0.000 2.532 289 A HA 1.065 5.385 4.320 0.000 0.000 0.290 289 A C 0.204 177.678 177.584 -0.182 0.000 1.143 289 A CA 0.089 51.960 52.037 -0.276 0.000 0.728 289 A CB 1.686 20.562 19.000 -0.206 0.000 1.317 289 A HN 2.473 nan 8.150 nan 0.000 0.414 290 G N -0.023 108.723 108.800 -0.089 0.000 2.357 290 G HA2 0.334 4.294 3.960 0.000 0.000 0.289 290 G HA3 0.334 4.294 3.960 0.000 0.000 0.289 290 G C -1.751 173.147 174.900 -0.003 0.000 1.302 290 G CA -0.831 44.245 45.100 -0.040 0.000 0.936 290 G HN 0.902 nan 8.290 nan 0.000 0.513 291 N N -0.454 118.253 118.700 0.012 0.000 2.508 291 N HA 0.769 5.510 4.740 0.000 0.000 0.285 291 N C 0.043 175.560 175.510 0.012 0.000 1.144 291 N CA -0.135 52.918 53.050 0.006 0.000 0.978 291 N CB 1.434 39.925 38.487 0.008 0.000 1.180 291 N HN 0.889 nan 8.380 nan 0.000 0.484 292 I N -2.637 117.929 120.570 -0.007 0.000 3.145 292 I HA 0.579 4.749 4.170 0.000 0.000 0.313 292 I C 0.437 176.543 176.117 -0.017 0.000 1.122 292 I CA -1.003 60.287 61.300 -0.016 0.000 0.987 292 I CB 1.443 39.387 38.000 -0.092 0.000 1.236 292 I HN 0.282 nan 8.210 nan 0.000 0.453 293 V N -1.892 118.012 119.914 -0.016 0.000 3.382 293 V HA 0.505 4.625 4.120 0.000 0.000 0.296 293 V C -0.676 175.397 176.094 -0.036 0.000 1.529 293 V CA 0.369 62.648 62.300 -0.034 0.000 1.048 293 V CB -0.652 31.144 31.823 -0.045 0.000 0.878 293 V HN 0.991 nan 8.190 nan 0.000 0.442 294 D N -0.730 119.661 120.400 -0.015 0.000 2.610 294 D HA 0.454 5.094 4.640 0.000 0.000 0.271 294 D C 1.275 177.580 176.300 0.008 0.000 1.174 294 D CA 0.126 54.129 54.000 0.005 0.000 0.949 294 D CB 1.226 42.064 40.800 0.063 0.000 1.430 294 D HN 0.002 nan 8.370 nan 0.000 0.467 295 G N -0.204 108.613 108.800 0.028 0.000 2.440 295 G HA2 -0.287 3.673 3.960 0.000 0.000 0.218 295 G HA3 -0.287 3.673 3.960 0.000 0.000 0.218 295 G C 1.073 176.014 174.900 0.069 0.000 1.154 295 G CA 0.882 46.010 45.100 0.048 0.000 0.767 295 G HN 0.608 nan 8.290 nan 0.000 0.552 296 E N 0.084 120.312 120.200 0.047 0.000 2.038 296 E HA -0.129 4.221 4.350 0.000 0.000 0.195 296 E C 2.828 179.215 176.600 -0.354 0.000 1.000 296 E CA 0.985 57.398 56.400 0.022 0.000 0.803 296 E CB -0.447 29.388 29.700 0.225 0.000 0.750 296 E HN 0.393 nan 8.360 nan 0.000 0.448 297 G N 0.706 109.111 108.800 -0.657 0.000 2.418 297 G HA2 -0.283 3.677 3.960 0.000 0.000 0.217 297 G HA3 -0.283 3.677 3.960 0.000 0.000 0.217 297 G C 1.380 175.968 174.900 -0.520 0.000 1.158 297 G CA 0.661 45.051 45.100 -1.183 0.000 0.771 297 G HN 0.269 nan 8.290 nan 0.000 0.545 298 F N 1.979 121.717 119.950 -0.353 0.000 2.069 298 F HA -0.104 4.423 4.527 0.000 0.000 0.298 298 F C 2.725 178.347 175.800 -0.296 0.000 1.113 298 F CA 2.040 59.876 58.000 -0.273 0.000 1.214 298 F CB -0.261 38.607 39.000 -0.220 0.000 0.978 298 F HN 0.135 nan 8.300 nan 0.000 0.474 299 R N -0.585 119.801 120.500 -0.189 0.000 2.103 299 R HA -0.280 4.060 4.340 0.000 0.000 0.242 299 R C 2.234 178.372 176.300 -0.269 0.000 1.142 299 R CA 2.201 58.164 56.100 -0.229 0.000 0.960 299 R CB -1.523 28.815 30.300 0.062 0.000 0.858 299 R HN 0.543 nan 8.270 nan 0.000 0.439 300 Y N 0.397 120.499 120.300 -0.331 0.000 2.145 300 Y HA -0.091 4.459 4.550 0.000 0.000 0.286 300 Y C 1.706 177.450 175.900 -0.260 0.000 1.145 300 Y CA 1.918 59.886 58.100 -0.219 0.000 1.148 300 Y CB -0.096 38.266 38.460 -0.164 0.000 0.981 300 Y HN 0.066 nan 8.280 nan 0.000 0.507 301 L N -0.622 120.413 121.223 -0.313 0.000 2.217 301 L HA -0.109 4.231 4.340 0.000 0.000 0.211 301 L C 2.665 179.241 176.870 -0.489 0.000 1.107 301 L CA 0.765 55.386 54.840 -0.365 0.000 0.783 301 L CB -0.842 41.044 42.059 -0.288 0.000 0.919 301 L HN 0.315 nan 8.230 nan 0.000 0.442 302 A N 0.158 122.555 122.820 -0.706 0.000 1.855 302 A HA -0.204 4.117 4.320 0.000 0.000 0.215 302 A C 1.907 179.250 177.584 -0.401 0.000 1.191 302 A CA 1.762 53.331 52.037 -0.780 0.000 0.613 302 A CB -0.475 17.628 19.000 -1.495 0.000 0.829 302 A HN 0.296 nan 8.150 nan 0.000 0.442 303 D N 0.119 120.329 120.400 -0.317 0.000 2.263 303 D HA -0.023 4.617 4.640 0.000 0.000 0.208 303 D C 1.951 178.126 176.300 -0.209 0.000 0.971 303 D CA 1.275 55.188 54.000 -0.146 0.000 0.867 303 D CB -0.259 40.474 40.800 -0.111 0.000 0.929 303 D HN 0.442 nan 8.370 nan 0.000 0.492 304 A N -0.346 122.276 122.820 -0.330 0.000 2.119 304 A HA 0.326 4.646 4.320 0.000 0.000 0.216 304 A C 1.850 179.322 177.584 -0.187 0.000 1.152 304 A CA 1.407 53.263 52.037 -0.300 0.000 0.708 304 A CB -0.035 18.727 19.000 -0.397 0.000 0.805 304 A HN 0.281 nan 8.150 nan 0.000 0.460 305 G N -2.384 106.312 108.800 -0.173 0.000 2.168 305 G HA2 0.174 4.134 3.960 0.000 0.000 0.197 305 G HA3 0.174 4.134 3.960 0.000 0.000 0.197 305 G C 0.428 175.261 174.900 -0.112 0.000 0.997 305 G CA 0.138 45.173 45.100 -0.108 0.000 0.658 305 G HN 1.531 nan 8.290 nan 0.000 0.513 306 A N 0.261 122.976 122.820 -0.176 0.000 2.555 306 A HA 0.451 4.771 4.320 0.000 0.000 0.233 306 A C 1.202 178.717 177.584 -0.115 0.000 1.060 306 A CA 1.104 53.031 52.037 -0.183 0.000 0.759 306 A CB 0.255 19.099 19.000 -0.260 0.000 0.995 306 A HN 0.246 nan 8.150 nan 0.000 0.506 307 D N -0.107 120.250 120.400 -0.071 0.000 2.305 307 D HA 0.170 4.811 4.640 0.000 0.000 0.206 307 D C -0.135 176.303 176.300 0.230 0.000 0.974 307 D CA 1.384 55.434 54.000 0.083 0.000 0.871 307 D CB 0.090 40.977 40.800 0.145 0.000 0.947 307 D HN 0.564 nan 8.370 nan 0.000 0.516 308 F N -0.595 119.398 119.950 0.073 0.000 2.665 308 F HA 0.516 5.043 4.527 0.000 0.000 0.308 308 F C -1.926 173.884 175.800 0.018 0.000 1.112 308 F CA -1.395 56.667 58.000 0.104 0.000 0.972 308 F CB 0.772 39.949 39.000 0.295 0.000 1.295 308 F HN -0.372 nan 8.300 nan 0.000 0.440 309 I N 2.889 123.607 120.570 0.248 0.000 2.433 309 I HA 0.399 4.569 4.170 0.000 0.000 0.292 309 I C -0.656 175.551 176.117 0.150 0.000 1.001 309 I CA -0.898 60.444 61.300 0.070 0.000 1.119 309 I CB 2.146 40.149 38.000 0.005 0.000 1.289 309 I HN 0.640 nan 8.210 nan 0.000 0.438 310 K N 6.367 126.820 120.400 0.089 0.000 2.201 310 K HA 0.599 4.919 4.320 0.000 0.000 0.278 310 K C -0.981 175.624 176.600 0.009 0.000 1.027 310 K CA -0.300 56.028 56.287 0.068 0.000 0.909 310 K CB 0.938 33.490 32.500 0.086 0.000 1.062 310 K HN 0.457 nan 8.250 nan 0.000 0.465 311 I N 2.844 123.403 120.570 -0.018 0.000 2.377 311 I HA 0.538 4.708 4.170 0.000 0.000 0.293 311 I C 0.057 176.158 176.117 -0.025 0.000 0.987 311 I CA -0.501 60.783 61.300 -0.027 0.000 1.185 311 I CB 1.907 39.879 38.000 -0.046 0.000 1.341 311 I HN 0.780 nan 8.210 nan 0.000 0.455 312 G N 6.653 115.436 108.800 -0.028 0.000 2.873 312 G HA2 0.170 4.130 3.960 0.000 0.000 0.507 312 G HA3 0.170 4.130 3.960 0.000 0.000 0.507 312 G C -1.292 173.596 174.900 -0.021 0.000 1.440 312 G CA -0.932 44.149 45.100 -0.032 0.000 1.016 312 G HN 0.503 nan 8.290 nan 0.000 0.615 313 I N 2.235 122.786 120.570 -0.032 0.000 2.534 313 I HA 0.582 4.753 4.170 0.000 0.000 0.286 313 I C 1.030 177.128 176.117 -0.032 0.000 1.094 313 I CA 0.274 61.562 61.300 -0.020 0.000 1.055 313 I CB 1.691 39.684 38.000 -0.012 0.000 1.225 313 I HN 1.851 nan 8.210 nan 0.000 0.435 314 G N 3.960 112.746 108.800 -0.023 0.000 2.279 314 G HA2 -0.244 3.716 3.960 0.000 0.000 0.223 314 G HA3 -0.244 3.716 3.960 0.000 0.000 0.223 314 G C 1.021 175.904 174.900 -0.029 0.000 1.015 314 G CA 0.240 45.324 45.100 -0.027 0.000 0.621 314 G HN 0.833 nan 8.290 nan 0.000 0.506 315 G N 1.295 110.072 108.800 -0.039 0.000 2.422 315 G HA2 0.359 4.319 3.960 0.000 0.000 0.218 315 G HA3 0.359 4.319 3.960 0.000 0.000 0.218 315 G C 1.383 176.282 174.900 -0.001 0.000 1.146 315 G CA 1.222 46.299 45.100 -0.038 0.000 0.769 315 G HN 1.705 nan 8.290 nan 0.000 0.547 316 G N 0.394 109.204 108.800 0.017 0.000 2.341 316 G HA2 0.193 4.153 3.960 0.000 0.000 0.231 316 G HA3 0.193 4.153 3.960 0.000 0.000 0.231 316 G C 1.373 176.304 174.900 0.051 0.000 1.206 316 G CA 0.756 45.883 45.100 0.045 0.000 0.865 316 G HN 0.710 nan 8.290 nan 0.000 0.515 317 S N 1.561 117.312 115.700 0.084 0.000 2.399 317 S HA -0.196 4.275 4.470 0.000 0.000 0.231 317 S C 1.754 176.411 174.600 0.095 0.000 1.022 317 S CA 1.498 59.751 58.200 0.089 0.000 0.983 317 S CB -0.232 63.035 63.200 0.111 0.000 0.803 317 S HN 0.905 nan 8.310 nan 0.000 0.480 318 I N -0.276 120.353 120.570 0.098 0.000 3.884 318 I HA 0.468 4.639 4.170 0.000 0.000 0.330 318 I C 0.252 176.364 176.117 -0.009 0.000 1.451 318 I CA -1.656 59.654 61.300 0.017 0.000 1.165 318 I CB -0.859 37.062 38.000 -0.132 0.000 1.097 318 I HN 0.292 nan 8.210 nan 0.000 0.404 319 C N 2.043 121.348 119.300 0.010 0.000 2.345 319 C HA 0.677 5.138 4.460 0.000 0.000 0.323 319 C C 0.057 175.049 174.990 0.002 0.000 1.276 319 C CA -0.718 58.301 59.018 0.002 0.000 1.543 319 C CB 0.116 27.859 27.740 0.004 0.000 2.211 319 C HN 0.440 nan 8.230 nan 0.000 0.493 320 I N 7.342 127.912 120.570 -0.001 0.000 2.503 320 I HA 0.164 4.334 4.170 0.000 0.000 0.277 320 I C 1.354 177.469 176.117 -0.004 0.000 1.078 320 I CA -0.077 61.222 61.300 -0.001 0.000 1.184 320 I CB 1.020 39.020 38.000 0.001 0.000 1.353 320 I HN 0.726 nan 8.210 nan 0.000 0.490 321 T N 2.947 117.496 114.554 -0.007 0.000 2.597 321 T HA -0.232 4.118 4.350 0.000 0.000 0.267 321 T C 2.061 176.756 174.700 -0.008 0.000 1.053 321 T CA 1.817 63.912 62.100 -0.010 0.000 1.165 321 T CB -0.150 68.708 68.868 -0.017 0.000 0.863 321 T HN 0.516 nan 8.240 nan 0.000 0.427 322 R N 1.001 121.496 120.500 -0.007 0.000 2.115 322 R HA -0.113 4.228 4.340 0.000 0.000 0.239 322 R C 2.191 178.489 176.300 -0.003 0.000 1.133 322 R CA 1.720 57.817 56.100 -0.005 0.000 0.935 322 R CB -0.365 29.933 30.300 -0.004 0.000 0.853 322 R HN 0.555 nan 8.270 nan 0.000 0.433 323 E N 0.350 120.549 120.200 -0.002 0.000 2.482 323 E HA -0.119 4.231 4.350 0.000 0.000 0.200 323 E C 0.663 177.262 176.600 -0.002 0.000 1.147 323 E CA 0.376 56.776 56.400 -0.001 0.000 0.912 323 E CB 0.241 29.941 29.700 0.000 0.000 0.938 323 E HN 0.390 nan 8.360 nan 0.000 0.519 324 Q N -0.818 118.980 119.800 -0.003 0.000 2.964 324 Q HA 0.210 4.550 4.340 0.000 0.000 0.209 324 Q C 0.973 176.971 176.000 -0.003 0.000 1.114 324 Q CA -0.408 55.394 55.803 -0.003 0.000 0.368 324 Q CB 0.475 29.211 28.738 -0.002 0.000 5.277 324 Q HN -0.130 nan 8.270 nan 0.000 0.295 325 K N -0.418 119.980 120.400 -0.003 0.000 2.354 325 K HA 0.270 4.590 4.320 0.000 0.000 0.194 325 K C 0.241 176.838 176.600 -0.005 0.000 1.045 325 K CA 0.594 56.880 56.287 -0.003 0.000 1.026 325 K CB 1.036 33.535 32.500 -0.002 0.000 0.866 325 K HN 0.618 nan 8.250 nan 0.000 0.530 326 G N 2.622 111.418 108.800 -0.006 0.000 2.160 326 G HA2 -0.233 3.727 3.960 0.000 0.000 0.244 326 G HA3 -0.233 3.727 3.960 0.000 0.000 0.244 326 G C 0.039 174.932 174.900 -0.011 0.000 1.022 326 G CA 0.354 45.449 45.100 -0.008 0.000 0.741 326 G HN 0.391 nan 8.290 nan 0.000 0.508 327 I N -2.494 118.069 120.570 -0.012 0.000 2.525 327 I HA 0.970 5.140 4.170 0.000 0.000 0.301 327 I C 0.662 176.767 176.117 -0.021 0.000 0.992 327 I CA -0.612 60.680 61.300 -0.013 0.000 1.162 327 I CB 2.203 40.200 38.000 -0.004 0.000 1.332 327 I HN 1.141 nan 8.210 nan 0.000 0.458 328 G N 3.438 112.219 108.800 -0.031 0.000 2.369 328 G HA2 0.343 4.304 3.960 0.000 0.000 0.293 328 G HA3 0.343 4.304 3.960 0.000 0.000 0.293 328 G C -1.793 173.061 174.900 -0.077 0.000 1.301 328 G CA -1.043 44.029 45.100 -0.047 0.000 0.913 328 G HN 0.952 nan 8.290 nan 0.000 0.540 329 R N -0.974 119.468 120.500 -0.096 0.000 2.664 329 R HA 0.547 4.887 4.340 0.000 0.000 0.260 329 R C 0.307 176.520 176.300 -0.145 0.000 1.062 329 R CA -0.194 55.827 56.100 -0.133 0.000 0.902 329 R CB 1.276 31.488 30.300 -0.147 0.000 1.258 329 R HN 1.662 nan 8.270 nan 0.000 0.465 330 G N 1.803 110.506 108.800 -0.161 0.000 2.265 330 G HA2 -0.101 3.859 3.960 0.000 0.000 0.240 330 G HA3 -0.101 3.859 3.960 0.000 0.000 0.240 330 G C 0.546 175.301 174.900 -0.240 0.000 1.270 330 G CA -0.016 44.975 45.100 -0.182 0.000 0.901 330 G HN 0.701 nan 8.290 nan 0.000 0.507 331 Q N 2.589 122.175 119.800 -0.357 0.000 2.112 331 Q HA -0.153 4.187 4.340 0.000 0.000 0.206 331 Q C 2.684 178.341 176.000 -0.571 0.000 0.987 331 Q CA 2.593 58.105 55.803 -0.484 0.000 0.858 331 Q CB -0.347 27.982 28.738 -0.682 0.000 0.905 331 Q HN 0.707 nan 8.270 nan 0.000 0.420 332 A N -0.944 121.468 122.820 -0.681 0.000 1.858 332 A HA -0.188 4.132 4.320 0.000 0.000 0.216 332 A C 2.316 179.801 177.584 -0.165 0.000 1.190 332 A CA 2.040 53.840 52.037 -0.396 0.000 0.617 332 A CB -1.139 17.762 19.000 -0.165 0.000 0.827 332 A HN 0.489 nan 8.150 nan 0.000 0.443 333 T N 0.445 114.948 114.554 -0.085 0.000 2.720 333 T HA -0.050 4.301 4.350 0.000 0.000 0.268 333 T C 2.198 176.846 174.700 -0.087 0.000 1.037 333 T CA 1.654 63.729 62.100 -0.040 0.000 1.144 333 T CB -0.500 68.342 68.868 -0.044 0.000 0.864 333 T HN 0.608 nan 8.240 nan 0.000 0.444 334 A N 1.025 123.770 122.820 -0.125 0.000 1.877 334 A HA -0.070 4.250 4.320 0.000 0.000 0.216 334 A C 2.612 180.138 177.584 -0.097 0.000 1.186 334 A CA 1.551 53.522 52.037 -0.110 0.000 0.620 334 A CB -1.102 17.827 19.000 -0.118 0.000 0.822 334 A HN 0.347 nan 8.150 nan 0.000 0.443 335 V N 0.264 120.118 119.914 -0.100 0.000 2.261 335 V HA -0.287 3.833 4.120 0.000 0.000 0.246 335 V C 2.450 178.491 176.094 -0.088 0.000 1.047 335 V CA 2.126 64.379 62.300 -0.077 0.000 1.015 335 V CB -0.724 31.087 31.823 -0.020 0.000 0.642 335 V HN 0.578 nan 8.190 nan 0.000 0.446 336 I N 0.356 120.877 120.570 -0.082 0.000 2.208 336 I HA -0.274 3.896 4.170 0.000 0.000 0.245 336 I C 2.375 178.449 176.117 -0.072 0.000 1.097 336 I CA 2.099 63.355 61.300 -0.074 0.000 1.363 336 I CB -0.429 37.535 38.000 -0.060 0.000 1.051 336 I HN 0.404 nan 8.210 nan 0.000 0.413 337 D N 0.552 120.913 120.400 -0.066 0.000 2.097 337 D HA -0.126 4.514 4.640 0.000 0.000 0.197 337 D C 2.189 178.423 176.300 -0.110 0.000 0.984 337 D CA 1.160 55.126 54.000 -0.058 0.000 0.826 337 D CB 0.035 40.815 40.800 -0.034 0.000 0.973 337 D HN 0.062 nan 8.370 nan 0.000 0.460 338 V N 0.028 119.859 119.914 -0.140 0.000 2.343 338 V HA -0.196 3.924 4.120 0.000 0.000 0.247 338 V C 2.696 178.549 176.094 -0.402 0.000 1.051 338 V CA 1.232 63.387 62.300 -0.242 0.000 1.036 338 V CB -0.365 31.358 31.823 -0.167 0.000 0.654 338 V HN 0.129 nan 8.190 nan 0.000 0.451 339 V N 0.299 120.050 119.914 -0.271 0.000 2.332 339 V HA -0.280 3.840 4.120 0.000 0.000 0.248 339 V C 2.681 178.635 176.094 -0.233 0.000 1.055 339 V CA 2.064 64.209 62.300 -0.258 0.000 1.038 339 V CB -1.059 30.677 31.823 -0.146 0.000 0.651 339 V HN 0.574 nan 8.190 nan 0.000 0.450 340 A N -0.292 122.429 122.820 -0.166 0.000 1.902 340 A HA -0.242 4.078 4.320 0.000 0.000 0.217 340 A C 2.190 179.696 177.584 -0.130 0.000 1.181 340 A CA 2.000 53.975 52.037 -0.104 0.000 0.623 340 A CB -0.464 18.503 19.000 -0.055 0.000 0.818 340 A HN 0.542 nan 8.150 nan 0.000 0.443 341 E N -0.144 119.926 120.200 -0.217 0.000 2.072 341 E HA -0.164 4.186 4.350 0.000 0.000 0.191 341 E C 2.224 178.616 176.600 -0.346 0.000 0.985 341 E CA 1.135 57.409 56.400 -0.210 0.000 0.801 341 E CB -0.233 29.341 29.700 -0.210 0.000 0.750 341 E HN 0.408 nan 8.360 nan 0.000 0.452 342 R N 0.569 120.588 120.500 -0.801 0.000 2.081 342 R HA -0.112 4.228 4.340 0.000 0.000 0.235 342 R C 1.430 177.647 176.300 -0.138 0.000 1.131 342 R CA 1.600 57.227 56.100 -0.788 0.000 0.960 342 R CB -0.578 29.182 30.300 -0.900 0.000 0.856 342 R HN 0.221 nan 8.270 nan 0.000 0.436 343 N N 1.129 119.771 118.700 -0.096 0.000 2.188 343 N HA -0.156 4.584 4.740 0.000 0.000 0.184 343 N C 1.651 177.260 175.510 0.165 0.000 1.018 343 N CA 1.046 54.147 53.050 0.084 0.000 0.858 343 N CB -0.259 38.259 38.487 0.051 0.000 0.989 343 N HN 0.334 nan 8.380 nan 0.000 0.426 344 K N -0.084 120.377 120.400 0.101 0.000 2.057 344 K HA -0.168 4.152 4.320 0.000 0.000 0.206 344 K C 1.998 178.698 176.600 0.167 0.000 1.050 344 K CA 0.901 57.256 56.287 0.114 0.000 0.935 344 K CB -0.266 32.286 32.500 0.087 0.000 0.715 344 K HN 0.107 nan 8.250 nan 0.000 0.439 345 Y N 0.525 120.886 120.300 0.101 0.000 2.165 345 Y HA -0.270 4.280 4.550 0.000 0.000 0.286 345 Y C 1.994 177.982 175.900 0.146 0.000 1.155 345 Y CA 1.962 60.151 58.100 0.149 0.000 1.164 345 Y CB -0.430 38.207 38.460 0.296 0.000 0.978 345 Y HN 0.173 nan 8.280 nan 0.000 0.513 346 F N 1.124 121.171 119.950 0.163 0.000 2.134 346 F HA -0.185 4.342 4.527 0.000 0.000 0.299 346 F C 2.127 177.939 175.800 0.020 0.000 1.097 346 F CA 1.931 59.985 58.000 0.090 0.000 1.264 346 F CB -0.354 38.735 39.000 0.148 0.000 1.001 346 F HN 0.019 nan 8.300 nan 0.000 0.479 347 E N 0.578 120.753 120.200 -0.042 0.000 2.150 347 E HA -0.178 4.173 4.350 0.000 0.000 0.193 347 E C 2.030 178.517 176.600 -0.189 0.000 0.985 347 E CA 1.507 57.814 56.400 -0.155 0.000 0.814 347 E CB -0.361 29.339 29.700 -0.001 0.000 0.752 347 E HN 0.666 nan 8.360 nan 0.000 0.466 348 E N -0.207 119.891 120.200 -0.169 0.000 2.122 348 E HA -0.051 4.299 4.350 0.000 0.000 0.190 348 E C 1.806 178.254 176.600 -0.254 0.000 0.977 348 E CA 1.452 57.741 56.400 -0.185 0.000 0.820 348 E CB 0.091 29.693 29.700 -0.164 0.000 0.770 348 E HN 0.243 nan 8.360 nan 0.000 0.462 349 T N -3.684 110.659 114.554 -0.352 0.000 2.985 349 T HA 0.330 4.680 4.350 0.000 0.000 0.254 349 T C 1.564 176.110 174.700 -0.257 0.000 1.021 349 T CA 0.355 62.256 62.100 -0.331 0.000 0.957 349 T CB 0.913 69.480 68.868 -0.501 0.000 1.047 349 T HN 0.254 nan 8.240 nan 0.000 0.511 350 G N 1.749 110.329 108.800 -0.366 0.000 2.184 350 G HA2 -0.210 3.750 3.960 0.000 0.000 0.264 350 G HA3 -0.210 3.750 3.960 0.000 0.000 0.264 350 G C -0.015 174.834 174.900 -0.084 0.000 0.975 350 G CA 0.264 45.129 45.100 -0.392 0.000 0.642 350 G HN 0.681 nan 8.290 nan 0.000 0.536 351 I N 0.322 120.925 120.570 0.054 0.000 2.321 351 I HA 0.423 4.593 4.170 0.000 0.000 0.291 351 I C -0.057 176.350 176.117 0.484 0.000 0.998 351 I CA -1.180 60.267 61.300 0.245 0.000 1.227 351 I CB 1.187 39.313 38.000 0.209 0.000 1.368 351 I HN 0.120 nan 8.210 nan 0.000 0.466 352 Y N 7.830 128.202 120.300 0.121 0.000 2.353 352 Y HA 0.551 5.101 4.550 0.000 0.000 0.340 352 Y C -0.443 175.343 175.900 -0.190 0.000 0.972 352 Y CA -0.543 57.445 58.100 -0.187 0.000 1.157 352 Y CB 0.739 38.648 38.460 -0.919 0.000 1.157 352 Y HN 0.387 nan 8.280 nan 0.000 0.495 353 I N 9.817 130.153 120.570 -0.391 0.000 2.328 353 I HA 0.319 4.489 4.170 0.000 0.000 0.287 353 I C -2.327 173.636 176.117 -0.255 0.000 1.012 353 I CA -2.286 58.918 61.300 -0.160 0.000 1.195 353 I CB 1.246 39.253 38.000 0.012 0.000 1.350 353 I HN 0.504 nan 8.210 nan 0.000 0.464 354 P HA 0.063 nan 4.420 nan 0.000 0.268 354 P C -0.711 176.644 177.300 0.092 0.000 1.205 354 P CA -0.131 63.062 63.100 0.156 0.000 0.771 354 P CB 0.766 32.741 31.700 0.458 0.000 0.858 355 V N 0.744 120.610 119.914 -0.080 0.000 2.864 355 V HA 0.660 4.780 4.120 0.000 0.000 0.314 355 V C -0.794 174.979 176.094 -0.535 0.000 1.073 355 V CA -0.978 61.222 62.300 -0.166 0.000 0.956 355 V CB 1.799 33.555 31.823 -0.113 0.000 1.023 355 V HN 0.702 nan 8.190 nan 0.000 0.435 356 C N 3.376 122.351 119.300 -0.542 0.000 2.345 356 C HA 0.731 5.191 4.460 0.000 0.000 0.323 356 C C 0.524 175.342 174.990 -0.285 0.000 1.276 356 C CA 0.081 58.651 59.018 -0.746 0.000 1.543 356 C CB 0.628 27.881 27.740 -0.811 0.000 2.211 356 C HN 1.222 nan 8.230 nan 0.000 0.493 357 S N 3.910 119.489 115.700 -0.202 0.000 2.416 357 S HA 0.299 4.770 4.470 0.000 0.000 0.287 357 S C -0.549 174.046 174.600 -0.009 0.000 1.139 357 S CA -0.045 58.127 58.200 -0.047 0.000 1.058 357 S CB -0.062 63.160 63.200 0.036 0.000 0.967 357 S HN 0.873 nan 8.310 nan 0.000 0.495 358 D N 3.881 124.285 120.400 0.007 0.000 2.392 358 D HA 0.610 5.250 4.640 0.000 0.000 0.228 358 D C 0.302 176.630 176.300 0.048 0.000 1.074 358 D CA 0.837 54.857 54.000 0.033 0.000 0.838 358 D CB 0.600 41.414 40.800 0.024 0.000 1.067 358 D HN 0.914 nan 8.370 nan 0.000 0.511 359 G N 1.863 110.705 108.800 0.069 0.000 2.699 359 G HA2 0.401 4.361 3.960 0.000 0.000 0.686 359 G HA3 0.401 4.361 3.960 0.000 0.000 0.686 359 G C 0.714 175.672 174.900 0.096 0.000 1.301 359 G CA 0.006 45.148 45.100 0.069 0.000 0.816 359 G HN 1.459 nan 8.290 nan 0.000 0.595 360 G N -1.195 107.652 108.800 0.078 0.000 2.176 360 G HA2 -0.112 3.849 3.960 0.000 0.000 0.253 360 G HA3 -0.112 3.849 3.960 0.000 0.000 0.253 360 G C 0.537 175.551 174.900 0.191 0.000 0.979 360 G CA 0.606 45.762 45.100 0.094 0.000 0.641 360 G HN 1.633 nan 8.290 nan 0.000 0.530 361 I N 1.962 122.614 120.570 0.137 0.000 2.421 361 I HA 0.221 4.391 4.170 0.000 0.000 0.291 361 I C 1.655 177.794 176.117 0.037 0.000 1.089 361 I CA 0.185 61.534 61.300 0.082 0.000 1.354 361 I CB 0.950 38.913 38.000 -0.063 0.000 1.413 361 I HN -0.042 nan 8.210 nan 0.000 0.513 362 V N 7.205 127.177 119.914 0.096 0.000 2.788 362 V HA 0.046 4.166 4.120 0.000 0.000 0.241 362 V C 0.011 175.808 176.094 -0.494 0.000 1.083 362 V CA 0.711 62.845 62.300 -0.277 0.000 1.103 362 V CB -0.201 31.330 31.823 -0.486 0.000 0.800 362 V HN 0.500 nan 8.190 nan 0.000 0.476 363 Y N -0.029 120.019 120.300 -0.421 0.000 2.587 363 Y HA 0.444 4.995 4.550 0.000 0.000 0.337 363 Y C 1.214 176.917 175.900 -0.329 0.000 1.065 363 Y CA -1.765 56.101 58.100 -0.391 0.000 1.126 363 Y CB 0.415 38.605 38.460 -0.451 0.000 1.279 363 Y HN -0.108 nan 8.280 nan 0.000 0.489 364 D N 0.263 120.698 120.400 0.058 0.000 2.123 364 D HA -0.240 4.400 4.640 0.000 0.000 0.196 364 D C 1.856 178.151 176.300 -0.009 0.000 0.992 364 D CA 1.984 55.989 54.000 0.008 0.000 0.833 364 D CB -0.322 40.516 40.800 0.063 0.000 0.954 364 D HN 0.804 nan 8.370 nan 0.000 0.455 365 Y N 0.204 120.477 120.300 -0.045 0.000 2.483 365 Y HA -0.130 4.420 4.550 0.000 0.000 0.291 365 Y C 1.949 177.862 175.900 0.022 0.000 1.143 365 Y CA 1.126 59.214 58.100 -0.020 0.000 1.289 365 Y CB -0.681 37.776 38.460 -0.005 0.000 0.983 365 Y HN 0.018 nan 8.280 nan 0.000 0.556 366 H N 0.347 119.038 119.070 -0.631 0.000 2.457 366 H HA -0.059 4.497 4.556 0.000 0.000 0.294 366 H C 1.959 176.882 175.328 -0.675 0.000 1.064 366 H CA 1.528 57.118 56.048 -0.763 0.000 1.330 366 H CB -0.301 29.061 29.762 -0.667 0.000 1.395 366 H HN 0.509 nan 8.280 nan 0.000 0.541 367 M N -0.422 119.007 119.600 -0.286 0.000 2.099 367 M HA -0.138 4.342 4.480 0.000 0.000 0.262 367 M C 2.171 178.355 176.300 -0.195 0.000 1.067 367 M CA 1.857 57.006 55.300 -0.253 0.000 1.124 367 M CB -0.284 32.205 32.600 -0.185 0.000 1.353 367 M HN 0.120 nan 8.290 nan 0.000 0.410 368 T N 1.339 115.827 114.554 -0.111 0.000 2.746 368 T HA -0.101 4.249 4.350 0.000 0.000 0.267 368 T C 1.868 176.523 174.700 -0.075 0.000 1.039 368 T CA 1.120 63.189 62.100 -0.051 0.000 1.142 368 T CB -0.391 68.490 68.868 0.022 0.000 0.866 368 T HN 0.291 nan 8.240 nan 0.000 0.444 369 L N 0.685 121.840 121.223 -0.113 0.000 2.017 369 L HA -0.130 4.210 4.340 0.000 0.000 0.208 369 L C 3.100 179.853 176.870 -0.195 0.000 1.073 369 L CA 1.375 56.139 54.840 -0.126 0.000 0.745 369 L CB -0.730 41.252 42.059 -0.128 0.000 0.894 369 L HN 0.271 nan 8.230 nan 0.000 0.432 370 A N 0.081 122.666 122.820 -0.391 0.000 1.908 370 A HA -0.188 4.132 4.320 0.000 0.000 0.218 370 A C 2.218 179.738 177.584 -0.106 0.000 1.181 370 A CA 1.549 53.439 52.037 -0.245 0.000 0.627 370 A CB -0.716 18.072 19.000 -0.352 0.000 0.818 370 A HN 0.373 nan 8.150 nan 0.000 0.445 371 L N -0.922 120.237 121.223 -0.106 0.000 2.056 371 L HA -0.156 4.184 4.340 0.000 0.000 0.207 371 L C 3.094 179.942 176.870 -0.036 0.000 1.078 371 L CA 1.027 55.837 54.840 -0.051 0.000 0.749 371 L CB -0.611 41.427 42.059 -0.036 0.000 0.901 371 L HN 0.422 nan 8.230 nan 0.000 0.433 372 A N -0.152 122.643 122.820 -0.042 0.000 1.933 372 A HA -0.206 4.114 4.320 0.000 0.000 0.218 372 A C 2.218 179.781 177.584 -0.036 0.000 1.175 372 A CA 1.680 53.700 52.037 -0.028 0.000 0.628 372 A CB -0.523 18.465 19.000 -0.021 0.000 0.814 372 A HN 0.396 nan 8.150 nan 0.000 0.444 373 M N -1.520 118.050 119.600 -0.050 0.000 2.630 373 M HA 0.123 4.603 4.480 0.000 0.000 0.254 373 M C 1.409 177.681 176.300 -0.047 0.000 1.092 373 M CA 0.972 56.237 55.300 -0.058 0.000 1.087 373 M CB 0.198 32.759 32.600 -0.065 0.000 1.453 373 M HN 0.645 nan 8.290 nan 0.000 0.509 374 G N -0.293 108.486 108.800 -0.035 0.000 2.296 374 G HA2 -0.106 3.854 3.960 0.000 0.000 0.188 374 G HA3 -0.106 3.854 3.960 0.000 0.000 0.188 374 G C 0.171 175.050 174.900 -0.036 0.000 1.000 374 G CA -0.262 44.820 45.100 -0.030 0.000 0.672 374 G HN 0.616 nan 8.290 nan 0.000 0.483 375 A N 0.750 123.540 122.820 -0.050 0.000 2.488 375 A HA 0.524 4.844 4.320 0.000 0.000 0.249 375 A C 1.142 178.701 177.584 -0.041 0.000 1.083 375 A CA 0.906 52.893 52.037 -0.083 0.000 0.768 375 A CB 0.233 19.178 19.000 -0.093 0.000 1.017 375 A HN 0.261 nan 8.150 nan 0.000 0.496 376 D N 0.901 121.276 120.400 -0.042 0.000 2.162 376 D HA 0.093 4.734 4.640 0.000 0.000 0.203 376 D C 0.171 176.598 176.300 0.212 0.000 0.967 376 D CA 1.621 55.695 54.000 0.124 0.000 0.840 376 D CB 0.045 41.004 40.800 0.264 0.000 0.972 376 D HN 0.642 nan 8.370 nan 0.000 0.482 377 F N -0.725 119.220 119.950 -0.008 0.000 2.664 377 F HA 0.599 5.127 4.527 0.000 0.000 0.317 377 F C -1.232 174.553 175.800 -0.025 0.000 1.108 377 F CA -1.455 56.531 58.000 -0.024 0.000 0.957 377 F CB 1.026 40.001 39.000 -0.041 0.000 1.365 377 F HN -0.394 nan 8.300 nan 0.000 0.475 378 I N 2.488 123.172 120.570 0.189 0.000 2.509 378 I HA 0.452 4.622 4.170 0.000 0.000 0.293 378 I C -0.852 175.371 176.117 0.175 0.000 1.020 378 I CA -0.846 60.500 61.300 0.078 0.000 1.088 378 I CB 2.131 40.130 38.000 -0.002 0.000 1.267 378 I HN 0.739 nan 8.210 nan 0.000 0.430 379 M N 6.946 126.625 119.600 0.130 0.000 2.205 379 M HA 0.613 5.093 4.480 0.000 0.000 0.344 379 M C -1.932 174.466 176.300 0.162 0.000 1.085 379 M CA -0.420 54.990 55.300 0.183 0.000 1.001 379 M CB 1.061 33.740 32.600 0.133 0.000 1.626 379 M HN 0.429 nan 8.290 nan 0.000 0.442 380 L N 4.064 125.442 121.223 0.260 0.000 2.370 380 L HA 0.741 5.081 4.340 0.000 0.000 0.266 380 L C 0.438 177.490 176.870 0.304 0.000 1.002 380 L CA -0.197 54.768 54.840 0.209 0.000 0.818 380 L CB 2.092 44.178 42.059 0.046 0.000 1.325 380 L HN 0.862 nan 8.230 nan 0.000 0.418 381 G N 0.016 108.918 108.800 0.170 0.000 2.797 381 G HA2 0.041 4.001 3.960 0.000 0.000 0.211 381 G HA3 0.041 4.001 3.960 0.000 0.000 0.211 381 G C 1.270 176.076 174.900 -0.157 0.000 1.236 381 G CA 0.180 45.369 45.100 0.148 0.000 0.833 381 G HN 0.532 nan 8.290 nan 0.000 0.624 382 R N -0.639 119.635 120.500 -0.375 0.000 2.112 382 R HA -0.219 4.121 4.340 0.000 0.000 0.242 382 R C 2.203 178.191 176.300 -0.521 0.000 1.137 382 R CA 2.112 57.753 56.100 -0.765 0.000 0.944 382 R CB -0.751 29.306 30.300 -0.406 0.000 0.857 382 R HN 0.383 nan 8.270 nan 0.000 0.435 383 Y N 0.239 120.254 120.300 -0.475 0.000 2.102 383 Y HA -0.295 4.255 4.550 0.000 0.000 0.280 383 Y C 1.786 177.107 175.900 -0.966 0.000 1.178 383 Y CA 2.327 60.058 58.100 -0.615 0.000 1.146 383 Y CB -0.454 37.652 38.460 -0.591 0.000 0.968 383 Y HN 0.075 nan 8.280 nan 0.000 0.504 384 F N -0.612 119.084 119.950 -0.424 0.000 2.416 384 F HA 0.075 4.602 4.527 0.000 0.000 0.296 384 F C 2.480 177.920 175.800 -0.600 0.000 1.099 384 F CA 0.748 58.412 58.000 -0.560 0.000 1.427 384 F CB -1.068 37.918 39.000 -0.024 0.000 1.079 384 F HN 0.134 nan 8.300 nan 0.000 0.536 385 A N 0.476 123.081 122.820 -0.359 0.000 1.978 385 A HA -0.200 4.121 4.320 0.000 0.000 0.220 385 A C 2.245 179.657 177.584 -0.285 0.000 1.170 385 A CA 1.371 53.226 52.037 -0.305 0.000 0.636 385 A CB -0.654 18.044 19.000 -0.505 0.000 0.810 385 A HN 0.329 nan 8.150 nan 0.000 0.448 386 R N -1.470 118.730 120.500 -0.499 0.000 2.241 386 R HA -0.019 4.321 4.340 0.000 0.000 0.224 386 R C -0.423 175.795 176.300 -0.137 0.000 1.101 386 R CA 0.241 56.131 56.100 -0.350 0.000 0.995 386 R CB -0.253 29.745 30.300 -0.502 0.000 0.870 386 R HN 0.461 nan 8.270 nan 0.000 0.463 387 F N 0.647 120.557 119.950 -0.066 0.000 2.382 387 F HA 0.069 4.596 4.527 0.000 0.000 0.331 387 F C 1.753 177.614 175.800 0.101 0.000 1.121 387 F CA -1.608 56.369 58.000 -0.038 0.000 1.183 387 F CB 0.517 39.505 39.000 -0.021 0.000 1.207 387 F HN -0.186 nan 8.300 nan 0.000 0.555 388 E N 1.186 121.610 120.200 0.373 0.000 2.130 388 E HA -0.251 4.099 4.350 0.000 0.000 0.196 388 E C 1.314 178.039 176.600 0.209 0.000 0.998 388 E CA 1.916 58.527 56.400 0.351 0.000 0.806 388 E CB -0.088 29.780 29.700 0.280 0.000 0.738 388 E HN 0.649 nan 8.360 nan 0.000 0.459 389 E N 0.166 120.473 120.200 0.179 0.000 2.482 389 E HA 0.012 4.363 4.350 0.000 0.000 0.196 389 E C 0.190 176.851 176.600 0.103 0.000 1.047 389 E CA 0.558 57.024 56.400 0.111 0.000 0.869 389 E CB 0.009 29.745 29.700 0.061 0.000 0.836 389 E HN 0.271 nan 8.360 nan 0.000 0.520 390 S N 0.939 116.718 115.700 0.131 0.000 2.564 390 S HA 0.112 4.582 4.470 0.000 0.000 0.278 390 S C -1.478 173.158 174.600 0.061 0.000 1.333 390 S CA -1.209 57.035 58.200 0.073 0.000 1.048 390 S CB 1.018 64.245 63.200 0.044 0.000 0.900 390 S HN -0.076 nan 8.310 nan 0.000 0.505 391 P HA -0.024 nan 4.420 nan 0.000 0.231 391 P C 0.833 178.181 177.300 0.081 0.000 1.158 391 P CA 0.684 63.819 63.100 0.059 0.000 0.763 391 P CB -0.617 31.119 31.700 0.061 0.000 0.805 392 T N -1.918 112.675 114.554 0.065 0.000 2.732 392 T HA 0.272 4.623 4.350 0.000 0.000 0.287 392 T C 0.495 175.281 174.700 0.144 0.000 0.993 392 T CA -0.690 61.495 62.100 0.142 0.000 0.966 392 T CB 0.879 69.818 68.868 0.119 0.000 1.047 392 T HN -0.040 nan 8.240 nan 0.000 0.527 393 R N 0.564 121.169 120.500 0.175 0.000 2.349 393 R HA 0.339 4.679 4.340 0.000 0.000 0.299 393 R C 0.066 176.434 176.300 0.113 0.000 1.027 393 R CA -0.683 55.493 56.100 0.127 0.000 0.958 393 R CB 0.885 31.260 30.300 0.124 0.000 1.047 393 R HN 0.583 nan 8.270 nan 0.000 0.468 394 K N 3.085 123.512 120.400 0.045 0.000 2.285 394 K HA 0.165 4.485 4.320 0.000 0.000 0.286 394 K C -0.575 176.017 176.600 -0.014 0.000 1.072 394 K CA -0.325 55.948 56.287 -0.023 0.000 0.913 394 K CB 0.747 33.157 32.500 -0.150 0.000 1.067 394 K HN 0.421 nan 8.250 nan 0.000 0.479 395 V N 0.995 120.915 119.914 0.009 0.000 2.540 395 V HA 0.449 4.569 4.120 0.000 0.000 0.302 395 V C -0.331 175.720 176.094 -0.072 0.000 1.035 395 V CA -0.713 61.578 62.300 -0.015 0.000 0.873 395 V CB 1.728 33.567 31.823 0.027 0.000 0.992 395 V HN 0.565 nan 8.190 nan 0.000 0.428 396 T N 6.835 121.346 114.554 -0.072 0.000 2.743 396 T HA 0.637 4.987 4.350 0.000 0.000 0.293 396 T C -0.112 174.533 174.700 -0.091 0.000 0.945 396 T CA 0.147 62.202 62.100 -0.076 0.000 1.030 396 T CB 0.339 69.173 68.868 -0.056 0.000 0.912 396 T HN 0.646 nan 8.240 nan 0.000 0.483 397 I N 4.496 125.000 120.570 -0.109 0.000 2.420 397 I HA 0.216 4.386 4.170 0.000 0.000 0.282 397 I C -0.110 175.964 176.117 -0.071 0.000 1.019 397 I CA -0.987 60.242 61.300 -0.118 0.000 1.130 397 I CB 0.926 38.805 38.000 -0.202 0.000 1.262 397 I HN 0.781 nan 8.210 nan 0.000 0.454 398 N N 4.273 122.943 118.700 -0.050 0.000 2.686 398 N HA -0.228 4.512 4.740 0.000 0.000 0.261 398 N C 0.677 176.173 175.510 -0.023 0.000 1.001 398 N CA 0.943 53.974 53.050 -0.031 0.000 0.764 398 N CB -1.612 36.859 38.487 -0.026 0.000 0.898 398 N HN 1.100 nan 8.380 nan 0.000 0.544 399 G N -2.451 106.336 108.800 -0.021 0.000 2.179 399 G HA2 -0.286 3.674 3.960 0.000 0.000 0.260 399 G HA3 -0.286 3.674 3.960 0.000 0.000 0.260 399 G C 0.024 174.920 174.900 -0.007 0.000 0.977 399 G CA 0.418 45.511 45.100 -0.011 0.000 0.641 399 G HN 0.989 nan 8.290 nan 0.000 0.533 400 S N 0.142 115.832 115.700 -0.017 0.000 2.474 400 S HA 0.578 5.048 4.470 0.000 0.000 0.321 400 S C 0.259 174.849 174.600 -0.016 0.000 1.080 400 S CA -0.482 57.715 58.200 -0.005 0.000 1.106 400 S CB 2.209 65.404 63.200 -0.008 0.000 0.984 400 S HN 0.604 nan 8.310 nan 0.000 0.464 401 V N 6.014 125.936 119.914 0.013 0.000 2.470 401 V HA 0.321 4.441 4.120 0.000 0.000 0.276 401 V C 0.176 176.299 176.094 0.048 0.000 1.040 401 V CA 0.124 62.419 62.300 -0.008 0.000 1.008 401 V CB 0.338 32.136 31.823 -0.041 0.000 0.990 401 V HN 0.764 nan 8.190 nan 0.000 0.477 402 M N 4.585 124.193 119.600 0.014 0.000 2.796 402 M HA 0.664 5.144 4.480 0.000 0.000 0.303 402 M C -0.606 175.778 176.300 0.139 0.000 1.240 402 M CA -0.905 54.446 55.300 0.085 0.000 0.831 402 M CB 2.178 34.790 32.600 0.020 0.000 1.750 402 M HN 0.394 nan 8.290 nan 0.000 0.484 403 K N 0.740 121.272 120.400 0.221 0.000 2.426 403 K HA 0.464 4.784 4.320 0.000 0.000 0.251 403 K C -0.955 175.830 176.600 0.308 0.000 0.941 403 K CA -0.683 55.738 56.287 0.224 0.000 0.808 403 K CB 2.541 35.138 32.500 0.162 0.000 1.265 403 K HN 0.587 nan 8.250 nan 0.000 0.432 404 E N 1.356 121.734 120.200 0.296 0.000 2.366 404 E HA 0.122 4.472 4.350 0.000 0.000 0.266 404 E C -1.033 175.703 176.600 0.228 0.000 1.051 404 E CA -0.236 56.319 56.400 0.258 0.000 0.884 404 E CB 0.601 30.523 29.700 0.370 0.000 1.006 404 E HN 0.342 nan 8.360 nan 0.000 0.417 405 Y N 2.599 122.910 120.300 0.018 0.000 2.323 405 Y HA 0.341 4.891 4.550 0.000 0.000 0.322 405 Y C -2.106 173.800 175.900 0.009 0.000 1.133 405 Y CA -1.331 56.693 58.100 -0.126 0.000 1.093 405 Y CB 0.816 39.211 38.460 -0.108 0.000 1.203 405 Y HN 0.669 nan 8.280 nan 0.000 0.427 406 W N 4.700 125.693 121.300 -0.511 0.000 2.936 406 W HA 0.901 5.561 4.660 0.000 0.000 0.338 406 W C -0.489 175.705 176.519 -0.542 0.000 1.121 406 W CA -1.667 55.394 57.345 -0.473 0.000 1.209 406 W CB 0.912 30.216 29.460 -0.261 0.000 1.420 406 W HN 0.873 nan 8.180 nan 0.000 0.516 407 G N 1.320 109.974 108.800 -0.243 0.000 2.572 407 G HA2 0.191 4.151 3.960 0.000 0.000 0.261 407 G HA3 0.191 4.151 3.960 0.000 0.000 0.261 407 G C 0.390 175.286 174.900 -0.007 0.000 1.197 407 G CA -0.519 44.456 45.100 -0.208 0.000 0.870 407 G HN 0.688 nan 8.290 nan 0.000 0.548 408 E N 0.821 121.010 120.200 -0.019 0.000 2.347 408 E HA -0.059 4.292 4.350 0.000 0.000 0.196 408 E C 2.307 178.954 176.600 0.078 0.000 1.008 408 E CA 0.813 57.248 56.400 0.058 0.000 0.852 408 E CB 0.088 29.814 29.700 0.043 0.000 0.783 408 E HN 0.542 nan 8.360 nan 0.000 0.505 409 G N 1.329 110.155 108.800 0.044 0.000 2.880 409 G HA2 -0.084 3.877 3.960 0.000 0.000 0.209 409 G HA3 -0.084 3.877 3.960 0.000 0.000 0.209 409 G C 0.790 175.711 174.900 0.034 0.000 1.157 409 G CA 0.289 45.411 45.100 0.037 0.000 0.779 409 G HN 0.238 nan 8.290 nan 0.000 0.539 410 S N 0.317 116.045 115.700 0.047 0.000 2.592 410 S HA 0.284 4.755 4.470 0.000 0.000 0.271 410 S C 1.752 176.361 174.600 0.013 0.000 1.326 410 S CA 0.472 58.687 58.200 0.025 0.000 1.024 410 S CB 1.652 64.872 63.200 0.033 0.000 0.921 410 S HN 0.368 nan 8.310 nan 0.000 0.527 411 S N 1.579 117.267 115.700 -0.020 0.000 2.419 411 S HA -0.196 4.274 4.470 0.000 0.000 0.233 411 S C 1.749 176.314 174.600 -0.058 0.000 1.016 411 S CA 0.883 59.066 58.200 -0.030 0.000 0.974 411 S CB -0.639 62.537 63.200 -0.041 0.000 0.786 411 S HN 0.845 nan 8.310 nan 0.000 0.492 412 R N 1.317 121.743 120.500 -0.124 0.000 2.241 412 R HA 0.049 4.389 4.340 0.000 0.000 0.224 412 R C 1.953 178.111 176.300 -0.236 0.000 1.101 412 R CA 1.018 56.959 56.100 -0.265 0.000 0.995 412 R CB -0.416 29.591 30.300 -0.489 0.000 0.870 412 R HN 0.561 nan 8.270 nan 0.000 0.463 413 A N 1.457 124.261 122.820 -0.028 0.000 1.941 413 A HA -0.033 4.287 4.320 0.000 0.000 0.214 413 A C 1.699 179.419 177.584 0.226 0.000 1.368 413 A CA 0.458 52.589 52.037 0.156 0.000 0.651 413 A CB -0.343 18.827 19.000 0.283 0.000 1.064 413 A HN 0.439 nan 8.150 nan 0.000 0.492 414 R N 0.868 121.495 120.500 0.212 0.000 2.387 414 R HA 0.035 4.375 4.340 0.000 0.000 0.203 414 R C 0.195 176.597 176.300 0.170 0.000 1.121 414 R CA 1.027 57.295 56.100 0.279 0.000 1.129 414 R CB -1.037 29.358 30.300 0.159 0.000 0.905 414 R HN 0.525 nan 8.270 nan 0.000 0.477 415 N N 1.392 120.180 118.700 0.148 0.000 2.802 415 N HA 0.030 4.770 4.740 0.000 0.000 0.288 415 N C -0.716 174.872 175.510 0.131 0.000 1.268 415 N CA -0.600 52.484 53.050 0.058 0.000 1.035 415 N CB 0.297 38.790 38.487 0.011 0.000 1.353 415 N HN 0.403 nan 8.380 nan 0.000 0.522 432 G N 1.149 109.948 108.800 -0.002 0.000 2.725 432 G HA2 0.649 4.609 3.960 0.000 0.000 0.288 432 G HA3 0.649 4.609 3.960 0.000 0.000 0.288 432 G C -1.045 173.847 174.900 -0.013 0.000 1.399 432 G CA -0.272 44.823 45.100 -0.009 0.000 0.859 432 G HN 0.216 nan 8.290 nan 0.000 0.479 433 V N -2.124 117.773 119.914 -0.028 0.000 2.914 433 V HA 0.819 4.940 4.120 0.000 0.000 0.314 433 V C -1.502 174.575 176.094 -0.029 0.000 1.084 433 V CA -1.084 61.201 62.300 -0.026 0.000 0.963 433 V CB 2.174 33.986 31.823 -0.018 0.000 1.025 433 V HN 0.607 nan 8.190 nan 0.000 0.432 434 D N 1.828 122.213 120.400 -0.026 0.000 2.344 434 D HA 0.765 5.406 4.640 0.000 0.000 0.239 434 D C -0.131 176.119 176.300 -0.082 0.000 1.064 434 D CA 0.412 54.395 54.000 -0.027 0.000 0.829 434 D CB 1.897 42.652 40.800 -0.075 0.000 1.129 434 D HN 1.156 nan 8.370 nan 0.000 0.506 435 S N 1.962 117.601 115.700 -0.101 0.000 2.880 435 S HA 0.649 5.119 4.470 0.000 0.000 0.308 435 S C -1.280 173.167 174.600 -0.254 0.000 1.195 435 S CA -0.775 57.344 58.200 -0.135 0.000 0.866 435 S CB 0.851 64.078 63.200 0.044 0.000 1.254 435 S HN 0.315 nan 8.310 nan 0.000 0.571 436 Y N -0.067 120.318 120.300 0.141 0.000 2.499 436 Y HA 0.707 5.257 4.550 0.000 0.000 0.347 436 Y C -0.285 175.672 175.900 0.095 0.000 0.987 436 Y CA -0.852 57.323 58.100 0.125 0.000 1.044 436 Y CB 2.281 40.795 38.460 0.089 0.000 1.245 436 Y HN 0.777 nan 8.280 nan 0.000 0.461 437 V N 0.257 120.312 119.914 0.235 0.000 2.709 437 V HA 0.717 4.838 4.120 0.000 0.000 0.308 437 V C -2.915 173.230 176.094 0.085 0.000 1.062 437 V CA -2.973 59.380 62.300 0.088 0.000 0.901 437 V CB 1.978 33.761 31.823 -0.066 0.000 1.003 437 V HN 0.569 nan 8.190 nan 0.000 0.425 438 P HA 0.036 nan 4.420 nan 0.000 0.264 438 P C -0.818 176.531 177.300 0.082 0.000 1.193 438 P CA 0.276 63.416 63.100 0.066 0.000 0.763 438 P CB 0.302 32.023 31.700 0.035 0.000 0.810 439 Y N 3.564 123.864 120.300 -0.000 0.000 2.620 439 Y HA 0.183 4.733 4.550 0.000 0.000 0.330 439 Y C 1.094 177.005 175.900 0.017 0.000 1.186 439 Y CA 0.264 58.371 58.100 0.011 0.000 1.467 439 Y CB 0.473 38.947 38.460 0.025 0.000 1.262 439 Y HN 0.532 nan 8.280 nan 0.000 0.550 440 A N 4.098 126.650 122.820 -0.447 0.000 2.419 440 A HA 0.584 4.905 4.320 0.000 0.000 0.233 440 A C 1.107 178.375 177.584 -0.526 0.000 1.217 440 A CA 0.539 52.372 52.037 -0.341 0.000 0.944 440 A CB -0.655 18.294 19.000 -0.085 0.000 1.025 440 A HN 1.674 nan 8.150 nan 0.000 0.524 441 G N 0.114 108.220 108.800 -1.157 0.000 2.512 441 G HA2 -0.115 3.846 3.960 0.000 0.000 0.210 441 G HA3 -0.115 3.846 3.960 0.000 0.000 0.210 441 G C -0.664 174.056 174.900 -0.300 0.000 1.295 441 G CA -0.468 44.187 45.100 -0.741 0.000 0.934 441 G HN 0.327 nan 8.290 nan 0.000 0.554 442 K N 0.336 120.615 120.400 -0.202 0.000 2.295 442 K HA 0.276 4.596 4.320 0.000 0.000 0.270 442 K C 1.714 178.011 176.600 -0.504 0.000 1.011 442 K CA -0.009 56.155 56.287 -0.205 0.000 0.953 442 K CB 1.570 33.992 32.500 -0.130 0.000 0.956 442 K HN 0.592 nan 8.250 nan 0.000 0.477 443 L N 3.247 124.106 121.223 -0.606 0.000 2.013 443 L HA -0.282 4.059 4.340 0.000 0.000 0.212 443 L C 2.565 179.054 176.870 -0.634 0.000 1.073 443 L CA 1.840 56.043 54.840 -1.060 0.000 0.753 443 L CB -0.196 41.625 42.059 -0.396 0.000 0.890 443 L HN 0.688 nan 8.230 nan 0.000 0.432 444 K N -0.155 120.050 120.400 -0.325 0.000 2.000 444 K HA -0.275 4.046 4.320 0.000 0.000 0.218 444 K C 1.746 178.243 176.600 -0.171 0.000 1.053 444 K CA 2.421 58.596 56.287 -0.188 0.000 0.946 444 K CB -0.287 32.140 32.500 -0.122 0.000 0.723 444 K HN 0.469 nan 8.250 nan 0.000 0.446 445 D N 0.158 120.450 120.400 -0.181 0.000 2.178 445 D HA -0.139 4.501 4.640 0.000 0.000 0.201 445 D C 1.680 177.901 176.300 -0.130 0.000 0.980 445 D CA 0.830 54.752 54.000 -0.129 0.000 0.842 445 D CB -0.283 40.448 40.800 -0.115 0.000 0.948 445 D HN 0.343 nan 8.370 nan 0.000 0.472 446 N N 0.488 119.050 118.700 -0.229 0.000 2.135 446 N HA -0.082 4.658 4.740 0.000 0.000 0.186 446 N C 2.099 177.604 175.510 -0.008 0.000 1.027 446 N CA 0.523 53.481 53.050 -0.154 0.000 0.849 446 N CB -0.011 38.304 38.487 -0.285 0.000 1.002 446 N HN 0.047 nan 8.380 nan 0.000 0.425 447 V N 1.899 121.792 119.914 -0.033 0.000 2.407 447 V HA -0.184 3.936 4.120 0.000 0.000 0.248 447 V C 2.401 178.533 176.094 0.063 0.000 1.055 447 V CA 1.485 63.858 62.300 0.121 0.000 1.049 447 V CB -0.464 31.433 31.823 0.123 0.000 0.662 447 V HN 0.359 nan 8.190 nan 0.000 0.455 448 E N 0.227 120.432 120.200 0.008 0.000 2.072 448 E HA -0.209 4.141 4.350 0.000 0.000 0.191 448 E C 2.260 178.869 176.600 0.015 0.000 0.985 448 E CA 1.303 57.706 56.400 0.007 0.000 0.801 448 E CB -0.195 29.497 29.700 -0.013 0.000 0.750 448 E HN 0.564 nan 8.360 nan 0.000 0.452 449 A N 0.493 123.321 122.820 0.013 0.000 1.877 449 A HA -0.164 4.156 4.320 0.000 0.000 0.216 449 A C 2.394 180.003 177.584 0.041 0.000 1.186 449 A CA 1.819 53.868 52.037 0.020 0.000 0.620 449 A CB -0.658 18.350 19.000 0.014 0.000 0.822 449 A HN 0.271 nan 8.150 nan 0.000 0.443 450 S N -0.104 115.642 115.700 0.076 0.000 2.353 450 S HA -0.104 4.366 4.470 0.000 0.000 0.222 450 S C 1.797 176.417 174.600 0.034 0.000 1.035 450 S CA 1.569 59.817 58.200 0.079 0.000 1.025 450 S CB -0.470 62.814 63.200 0.139 0.000 0.902 450 S HN 0.503 nan 8.310 nan 0.000 0.440 451 L N 1.555 122.796 121.223 0.030 0.000 2.275 451 L HA -0.060 4.280 4.340 0.000 0.000 0.215 451 L C 2.034 178.912 176.870 0.013 0.000 1.119 451 L CA 0.602 55.451 54.840 0.015 0.000 0.790 451 L CB -0.625 41.445 42.059 0.020 0.000 0.919 451 L HN 0.261 nan 8.230 nan 0.000 0.443 452 N N 0.645 119.355 118.700 0.015 0.000 2.188 452 N HA -0.141 4.599 4.740 0.000 0.000 0.184 452 N C 1.767 177.282 175.510 0.010 0.000 1.018 452 N CA 1.163 54.219 53.050 0.010 0.000 0.858 452 N CB -0.004 38.487 38.487 0.008 0.000 0.989 452 N HN 0.328 nan 8.380 nan 0.000 0.426 453 K N 0.238 120.647 120.400 0.015 0.000 2.097 453 K HA 0.015 4.335 4.320 0.000 0.000 0.205 453 K C 1.969 178.579 176.600 0.016 0.000 1.050 453 K CA 0.560 56.856 56.287 0.016 0.000 0.938 453 K CB -0.006 32.509 32.500 0.025 0.000 0.718 453 K HN -0.069 nan 8.250 nan 0.000 0.442 454 V N 1.785 121.706 119.914 0.013 0.000 2.295 454 V HA -0.270 3.850 4.120 0.000 0.000 0.246 454 V C 2.006 178.105 176.094 0.007 0.000 1.049 454 V CA 1.737 64.042 62.300 0.008 0.000 1.024 454 V CB -0.347 31.473 31.823 -0.006 0.000 0.648 454 V HN 0.275 nan 8.190 nan 0.000 0.447 455 K N -0.092 120.311 120.400 0.006 0.000 2.063 455 K HA -0.191 4.129 4.320 0.000 0.000 0.208 455 K C 2.521 179.123 176.600 0.004 0.000 1.048 455 K CA 1.742 58.031 56.287 0.004 0.000 0.928 455 K CB -0.410 32.093 32.500 0.004 0.000 0.713 455 K HN 0.388 nan 8.250 nan 0.000 0.442 456 S N 0.088 115.790 115.700 0.004 0.000 2.356 456 S HA -0.139 4.332 4.470 0.000 0.000 0.223 456 S C 1.884 176.486 174.600 0.003 0.000 1.032 456 S CA 1.840 60.041 58.200 0.002 0.000 1.005 456 S CB -0.312 62.889 63.200 0.001 0.000 0.867 456 S HN 0.291 nan 8.310 nan 0.000 0.449 457 T N 2.174 116.733 114.554 0.007 0.000 2.788 457 T HA -0.021 4.329 4.350 0.000 0.000 0.268 457 T C 1.817 176.523 174.700 0.010 0.000 1.044 457 T CA 1.527 63.633 62.100 0.010 0.000 1.139 457 T CB -0.294 68.588 68.868 0.023 0.000 0.867 457 T HN 0.391 nan 8.240 nan 0.000 0.454 458 M N 0.348 119.953 119.600 0.008 0.000 2.149 458 M HA -0.112 4.368 4.480 0.000 0.000 0.261 458 M C 2.545 178.848 176.300 0.004 0.000 1.064 458 M CA 1.216 56.520 55.300 0.006 0.000 1.102 458 M CB -0.557 32.046 32.600 0.004 0.000 1.369 458 M HN 0.330 nan 8.290 nan 0.000 0.408 459 c N 0.324 118.926 118.600 0.003 0.000 2.435 459 c HA -0.100 4.470 4.570 0.000 0.000 0.279 459 c C 2.167 176.258 174.090 0.001 0.000 1.321 459 c CA 0.984 57.314 56.329 0.001 0.000 1.752 459 c CB -1.567 40.943 42.510 -0.000 0.000 1.959 459 c HN 0.600 nan 8.230 nan 0.000 0.500 460 N N -0.311 118.390 118.700 0.002 0.000 2.223 460 N HA -0.129 4.612 4.740 0.000 0.000 0.185 460 N C 1.175 176.687 175.510 0.004 0.000 1.016 460 N CA 1.408 54.458 53.050 0.001 0.000 0.863 460 N CB -0.145 38.342 38.487 -0.000 0.000 0.983 460 N HN 0.482 nan 8.380 nan 0.000 0.429 461 C N -0.183 119.121 119.300 0.006 0.000 2.697 461 C HA 0.351 4.811 4.460 0.000 0.000 0.267 461 C C 1.533 176.526 174.990 0.006 0.000 1.278 461 C CA 0.006 59.029 59.018 0.008 0.000 1.708 461 C CB -1.125 26.622 27.740 0.011 0.000 1.860 461 C HN 0.638 nan 8.230 nan 0.000 0.589 462 G N 0.921 109.723 108.800 0.004 0.000 2.198 462 G HA2 0.046 4.006 3.960 0.000 0.000 0.257 462 G HA3 0.046 4.006 3.960 0.000 0.000 0.257 462 G C -0.107 174.795 174.900 0.003 0.000 1.042 462 G CA 0.294 45.396 45.100 0.003 0.000 0.791 462 G HN 0.982 nan 8.290 nan 0.000 0.502 463 A N -0.723 122.098 122.820 0.002 0.000 2.343 463 A HA 0.839 5.159 4.320 0.000 0.000 0.316 463 A C 0.819 178.403 177.584 0.000 0.000 1.104 463 A CA -0.472 51.566 52.037 0.001 0.000 0.768 463 A CB 1.206 20.207 19.000 0.003 0.000 1.213 463 A HN 0.590 nan 8.150 nan 0.000 0.456 464 L N 1.328 122.550 121.223 -0.002 0.000 2.590 464 L HA 0.179 4.519 4.340 0.000 0.000 0.227 464 L C 0.943 177.811 176.870 -0.004 0.000 1.099 464 L CA 1.022 55.860 54.840 -0.003 0.000 0.872 464 L CB 0.348 42.404 42.059 -0.005 0.000 1.088 464 L HN 0.932 nan 8.230 nan 0.000 0.479 465 T N -5.339 109.213 114.554 -0.003 0.000 2.841 465 T HA 0.396 4.746 4.350 0.000 0.000 0.296 465 T C 0.941 175.641 174.700 -0.000 0.000 1.166 465 T CA -0.666 61.431 62.100 -0.004 0.000 1.007 465 T CB 1.622 70.485 68.868 -0.009 0.000 1.253 465 T HN -0.120 nan 8.240 nan 0.000 0.511 466 I N 0.775 121.347 120.570 0.004 0.000 2.226 466 I HA 0.007 4.177 4.170 0.000 0.000 0.245 466 I C -0.865 175.257 176.117 0.007 0.000 1.100 466 I CA 0.730 62.036 61.300 0.010 0.000 1.374 466 I CB -0.975 37.039 38.000 0.024 0.000 1.057 466 I HN 0.514 nan 8.210 nan 0.000 0.413 467 P HA -0.201 nan 4.420 nan 0.000 0.218 467 P C 1.544 178.841 177.300 -0.004 0.000 1.149 467 P CA 1.311 64.407 63.100 -0.007 0.000 0.817 467 P CB -0.016 31.667 31.700 -0.028 0.000 0.785 468 Q N -0.700 119.098 119.800 -0.004 0.000 2.167 468 Q HA -0.142 4.198 4.340 0.000 0.000 0.202 468 Q C 1.942 177.944 176.000 0.002 0.000 0.970 468 Q CA 0.885 56.688 55.803 -0.001 0.000 0.855 468 Q CB -0.572 28.165 28.738 -0.002 0.000 0.911 468 Q HN 0.105 nan 8.270 nan 0.000 0.438 469 L N 0.636 121.860 121.223 0.002 0.000 2.056 469 L HA -0.169 4.171 4.340 0.000 0.000 0.207 469 L C 1.985 178.856 176.870 0.002 0.000 1.078 469 L CA 1.793 56.634 54.840 0.003 0.000 0.749 469 L CB -0.298 41.762 42.059 0.002 0.000 0.901 469 L HN 0.214 nan 8.230 nan 0.000 0.433 470 Q N -1.283 118.519 119.800 0.003 0.000 2.226 470 Q HA -0.171 4.170 4.340 0.000 0.000 0.204 470 Q C 2.343 178.346 176.000 0.005 0.000 0.975 470 Q CA 1.505 57.309 55.803 0.003 0.000 0.866 470 Q CB -0.180 28.564 28.738 0.009 0.000 0.915 470 Q HN 0.626 nan 8.270 nan 0.000 0.440 471 S N 0.381 116.085 115.700 0.007 0.000 2.388 471 S HA -0.029 4.441 4.470 0.000 0.000 0.223 471 S C 1.577 176.183 174.600 0.010 0.000 1.034 471 S CA 0.707 58.913 58.200 0.010 0.000 0.963 471 S CB 0.221 63.427 63.200 0.010 0.000 0.827 471 S HN 0.212 nan 8.310 nan 0.000 0.481 472 K N 1.017 121.422 120.400 0.008 0.000 2.334 472 K HA 0.390 4.710 4.320 0.000 0.000 0.195 472 K C 0.699 177.306 176.600 0.010 0.000 1.045 472 K CA 0.314 56.606 56.287 0.009 0.000 1.004 472 K CB 0.051 32.556 32.500 0.008 0.000 0.837 472 K HN 0.363 nan 8.250 nan 0.000 0.510 473 A N 2.411 125.237 122.820 0.009 0.000 2.587 473 A HA -0.038 4.283 4.320 0.000 0.000 0.235 473 A C -0.486 177.107 177.584 0.016 0.000 1.044 473 A CA 0.553 52.597 52.037 0.012 0.000 0.754 473 A CB -0.039 18.965 19.000 0.006 0.000 0.968 473 A HN 0.167 nan 8.150 nan 0.000 0.509 474 K N 2.164 122.578 120.400 0.023 0.000 2.367 474 K HA 0.539 4.859 4.320 0.000 0.000 0.263 474 K C -1.178 175.450 176.600 0.046 0.000 1.000 474 K CA 0.194 56.499 56.287 0.030 0.000 0.891 474 K CB 1.413 33.929 32.500 0.027 0.000 1.117 474 K HN 0.620 nan 8.250 nan 0.000 0.443 475 I N 2.043 122.646 120.570 0.056 0.000 2.362 475 I HA 0.211 4.381 4.170 0.000 0.000 0.289 475 I C 0.038 176.250 176.117 0.158 0.000 0.994 475 I CA -0.632 60.727 61.300 0.097 0.000 1.158 475 I CB 1.975 39.998 38.000 0.037 0.000 1.315 475 I HN 0.456 nan 8.210 nan 0.000 0.451 476 T N 6.221 120.887 114.554 0.185 0.000 2.918 476 T HA 0.575 4.925 4.350 0.000 0.000 0.286 476 T C -0.733 174.048 174.700 0.135 0.000 1.026 476 T CA -0.487 61.697 62.100 0.140 0.000 1.031 476 T CB 1.341 70.245 68.868 0.059 0.000 1.046 476 T HN 0.304 nan 8.240 nan 0.000 0.479 477 L N 5.135 126.322 121.223 -0.060 0.000 2.399 477 L HA 0.735 5.075 4.340 0.000 0.000 0.266 477 L C -0.386 176.350 176.870 -0.223 0.000 1.114 477 L CA -0.264 54.335 54.840 -0.401 0.000 0.804 477 L CB 1.367 43.135 42.059 -0.486 0.000 1.146 477 L HN 0.542 nan 8.230 nan 0.000 0.451 478 V N 1.177 120.952 119.914 -0.232 0.000 2.667 478 V HA 0.749 4.869 4.120 0.000 0.000 0.308 478 V C 0.050 176.080 176.094 -0.107 0.000 1.048 478 V CA -0.301 61.929 62.300 -0.116 0.000 0.928 478 V CB 1.425 33.212 31.823 -0.061 0.000 1.004 478 V HN 0.989 nan 8.190 nan 0.000 0.444 479 S N 2.394 118.053 115.700 -0.067 0.000 2.568 479 S HA 0.076 4.546 4.470 0.000 0.000 0.282 479 S C 1.433 176.014 174.600 -0.032 0.000 1.338 479 S CA 0.542 58.713 58.200 -0.048 0.000 1.045 479 S CB 1.005 64.185 63.200 -0.034 0.000 0.873 479 S HN 1.542 nan 8.310 nan 0.000 0.516 480 S N 1.750 117.439 115.700 -0.018 0.000 2.359 480 S HA -0.123 4.347 4.470 0.000 0.000 0.224 480 S C 1.419 176.016 174.600 -0.004 0.000 1.035 480 S CA 1.413 59.611 58.200 -0.003 0.000 1.018 480 S CB -0.855 62.348 63.200 0.005 0.000 0.876 480 S HN 0.735 nan 8.310 nan 0.000 0.448 481 V N 2.244 122.152 119.914 -0.010 0.000 3.541 481 V HA 0.130 4.250 4.120 0.000 0.000 0.272 481 V C 1.234 177.316 176.094 -0.020 0.000 1.215 481 V CA 0.673 62.966 62.300 -0.012 0.000 1.176 481 V CB -1.566 30.250 31.823 -0.012 0.000 0.854 481 V HN 0.661 nan 8.190 nan 0.000 0.496 482 S N -1.009 114.677 115.700 -0.023 0.000 3.012 482 S HA 0.671 5.142 4.470 0.000 0.000 0.254 482 S C 0.751 175.335 174.600 -0.026 0.000 1.030 482 S CA 0.120 58.299 58.200 -0.035 0.000 1.053 482 S CB 2.235 65.411 63.200 -0.041 0.000 1.286 482 S HN 0.094 nan 8.310 nan 0.000 0.633 483 I N -2.063 118.487 120.570 -0.033 0.000 4.112 483 I HA -0.292 3.878 4.170 0.000 0.000 0.119 483 I C 1.515 177.609 176.117 -0.038 0.000 0.568 483 I CA 0.810 62.102 61.300 -0.013 0.000 1.253 483 I CB -1.712 36.305 38.000 0.030 0.000 1.154 483 I HN 0.410 nan 8.210 nan 0.000 0.183 484 V N 1.161 121.037 119.914 -0.063 0.000 2.343 484 V HA -0.273 3.847 4.120 0.000 0.000 0.247 484 V C 2.353 178.316 176.094 -0.218 0.000 1.051 484 V CA 2.608 64.850 62.300 -0.096 0.000 1.036 484 V CB -0.518 31.250 31.823 -0.093 0.000 0.654 484 V HN 0.572 nan 8.190 nan 0.000 0.451 485 E N 0.733 120.767 120.200 -0.277 0.000 2.110 485 E HA -0.195 4.155 4.350 0.000 0.000 0.193 485 E C 2.281 178.766 176.600 -0.192 0.000 0.988 485 E CA 1.397 57.548 56.400 -0.414 0.000 0.804 485 E CB -0.427 29.131 29.700 -0.236 0.000 0.745 485 E HN 0.580 nan 8.360 nan 0.000 0.458 486 G N 0.730 109.466 108.800 -0.106 0.000 2.440 486 G HA2 -0.169 3.791 3.960 0.000 0.000 0.218 486 G HA3 -0.169 3.791 3.960 0.000 0.000 0.218 486 G C 0.831 175.710 174.900 -0.035 0.000 1.154 486 G CA 0.827 45.888 45.100 -0.066 0.000 0.767 486 G HN 0.413 nan 8.290 nan 0.000 0.552 487 G N -0.594 108.198 108.800 -0.013 0.000 2.525 487 G HA2 0.557 4.517 3.960 0.000 0.000 0.287 487 G HA3 0.557 4.517 3.960 0.000 0.000 0.287 487 G C 0.004 174.986 174.900 0.138 0.000 1.350 487 G CA 0.050 45.162 45.100 0.020 0.000 1.039 487 G HN 0.606 nan 8.290 nan 0.000 0.513 488 A N 0.399 123.274 122.820 0.092 0.000 2.440 488 A HA 0.587 4.907 4.320 0.000 0.000 0.251 488 A C 0.064 177.744 177.584 0.160 0.000 1.089 488 A CA -0.183 51.906 52.037 0.086 0.000 0.779 488 A CB -0.155 18.851 19.000 0.009 0.000 1.022 488 A HN 1.075 nan 8.150 nan 0.000 0.492 489 H N 0.034 119.096 119.070 -0.014 0.000 2.996 489 H HA 0.404 4.961 4.556 0.000 0.000 0.368 489 H C -1.026 174.298 175.328 -0.007 0.000 1.185 489 H CA -0.572 55.471 56.048 -0.009 0.000 1.160 489 H CB 1.013 30.770 29.762 -0.008 0.000 1.820 489 H HN 0.725 nan 8.280 nan 0.000 0.547 490 D N 0.164 120.583 120.400 0.032 0.000 2.870 490 D HA -0.146 4.495 4.640 0.000 0.000 0.228 490 D C 0.005 176.271 176.300 -0.057 0.000 1.147 490 D CA 1.284 55.275 54.000 -0.014 0.000 0.757 490 D CB -1.529 39.265 40.800 -0.010 0.000 1.091 490 D HN 0.582 nan 8.370 nan 0.000 0.429 491 V N -3.041 116.842 119.914 -0.051 0.000 3.012 491 V HA 0.707 4.827 4.120 0.000 0.000 0.307 491 V C 0.301 176.380 176.094 -0.026 0.000 1.166 491 V CA -1.132 61.138 62.300 -0.050 0.000 0.974 491 V CB 2.787 34.563 31.823 -0.078 0.000 1.040 491 V HN 0.004 nan 8.190 nan 0.000 0.428 492 I N 0.000 120.558 120.570 -0.021 0.000 2.984 492 I HA 0.000 4.170 4.170 0.000 0.000 0.288 492 I CA 0.000 61.293 61.300 -0.011 0.000 1.566 492 I CB 0.000 37.995 38.000 -0.008 0.000 1.214 492 I HN 0.000 nan 8.210 nan 0.000 0.494