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 1wpq_1_A DATA FIRST_RESID 2 DATA SEQUENCE ASKKVCIVGS GNWGSAIAKI VGGNAAQLAQ FDPRVTMWVF EEDIGGKKLT DATA SEQUENCE EIINTQHENV KYLPGHKLPP NVVAVPDVVQ AAEDADILIF VVPHQFIGKI DATA SEQUENCE CDQLKGHLKA NPTGISLIKG VDEGPNGLKL ISEVIGERLG IPMSVLMGAN DATA SEQUENCE IASEVADEKF CETTIGCKDP AQGQLLKELM QTPNFRITVV QEVDTVEICG DATA SEQUENCE ALKNVVAVGA GFCDGLGFGD NTKAAVIRLG LMEMIAFAKL FCSGPVSSAT DATA SEQUENCE FLESCGVADL ITTCYGGRNR KVAEAFARTG KSIEQLEKEL LNGQKLQGPE DATA SEQUENCE TARELYSILQ HKGLVDKFPL FMAVYKVCYE GQPVGEFIHC LQNHPEHM 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 0.000 177.560 177.584 -0.040 0.000 1.274 2 A CA 0.000 52.020 52.037 -0.029 0.000 0.836 2 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 3 S N 2.317 117.995 115.700 -0.037 0.000 2.566 3 S HA 0.378 4.848 4.470 -0.000 0.000 0.280 3 S C -0.129 174.473 174.600 0.002 0.000 1.343 3 S CA 0.018 58.194 58.200 -0.040 0.000 1.036 3 S CB 0.340 63.536 63.200 -0.008 0.000 0.866 3 S HN 0.596 nan 8.310 nan 0.000 0.526 4 K N 2.074 122.497 120.400 0.038 0.000 2.213 4 K HA 0.315 4.635 4.320 -0.000 0.000 0.270 4 K C -0.312 176.377 176.600 0.147 0.000 1.002 4 K CA -0.493 55.856 56.287 0.104 0.000 0.868 4 K CB 1.415 34.015 32.500 0.166 0.000 1.093 4 K HN 0.629 nan 8.250 nan 0.000 0.454 5 K N 1.627 122.078 120.400 0.086 0.000 2.249 5 K HA 0.310 4.630 4.320 -0.000 0.000 0.280 5 K C -0.147 176.480 176.600 0.045 0.000 1.033 5 K CA -0.565 55.759 56.287 0.063 0.000 0.946 5 K CB 1.179 33.701 32.500 0.036 0.000 1.005 5 K HN 0.196 nan 8.250 nan 0.000 0.469 6 V N 2.216 122.139 119.914 0.014 0.000 2.628 6 V HA 0.305 4.425 4.120 -0.000 0.000 0.306 6 V C -0.640 175.419 176.094 -0.058 0.000 1.045 6 V CA -0.901 61.374 62.300 -0.041 0.000 0.905 6 V CB 1.741 33.502 31.823 -0.103 0.000 0.997 6 V HN 0.942 nan 8.190 nan 0.000 0.436 7 C N 6.260 125.507 119.300 -0.089 0.000 2.396 7 C HA 0.657 5.117 4.460 -0.000 0.000 0.321 7 C C -0.426 174.480 174.990 -0.139 0.000 1.233 7 C CA -0.558 58.407 59.018 -0.088 0.000 1.440 7 C CB -0.187 27.507 27.740 -0.077 0.000 2.110 7 C HN 0.819 nan 8.230 nan 0.000 0.473 8 I N 6.679 127.187 120.570 -0.103 0.000 2.307 8 I HA 0.249 4.419 4.170 -0.000 0.000 0.289 8 I C -0.113 175.981 176.117 -0.038 0.000 1.021 8 I CA -0.284 60.944 61.300 -0.120 0.000 1.224 8 I CB 1.448 39.375 38.000 -0.123 0.000 1.376 8 I HN 0.391 nan 8.210 nan 0.000 0.470 9 V N 6.589 126.464 119.914 -0.064 0.000 2.299 9 V HA 0.673 4.793 4.120 -0.000 0.000 0.255 9 V C 0.649 176.879 176.094 0.226 0.000 1.100 9 V CA -0.128 62.255 62.300 0.138 0.000 0.938 9 V CB -0.251 31.584 31.823 0.020 0.000 1.139 9 V HN 1.055 nan 8.190 nan 0.000 0.490 10 G N 3.461 112.393 108.800 0.219 0.000 2.316 10 G HA2 0.306 4.266 3.960 -0.000 0.000 0.468 10 G HA3 0.306 4.266 3.960 -0.000 0.000 0.468 10 G C -0.353 174.504 174.900 -0.072 0.000 1.523 10 G CA -0.184 44.963 45.100 0.078 0.000 0.972 10 G HN 1.108 nan 8.290 nan 0.000 0.667 11 S N -0.591 115.015 115.700 -0.156 0.000 3.022 11 S HA 0.594 5.064 4.470 -0.000 0.000 0.247 11 S C 0.970 175.451 174.600 -0.198 0.000 0.845 11 S CA 0.751 58.854 58.200 -0.163 0.000 1.104 11 S CB 0.299 63.388 63.200 -0.185 0.000 1.228 11 S HN 1.922 nan 8.310 nan 0.000 0.532 12 G N 2.161 110.839 108.800 -0.204 0.000 2.546 12 G HA2 0.226 4.186 3.960 -0.000 0.000 0.239 12 G HA3 0.226 4.186 3.960 -0.000 0.000 0.239 12 G C 0.768 175.671 174.900 0.006 0.000 1.476 12 G CA -0.148 44.791 45.100 -0.269 0.000 1.064 12 G HN 0.361 nan 8.290 nan 0.000 0.561 13 N N -1.172 117.595 118.700 0.111 0.000 2.025 13 N HA -0.139 4.601 4.740 -0.000 0.000 0.194 13 N C 1.902 177.560 175.510 0.246 0.000 1.044 13 N CA 1.599 54.770 53.050 0.202 0.000 0.851 13 N CB -0.099 38.502 38.487 0.191 0.000 1.036 13 N HN 0.706 nan 8.380 nan 0.000 0.422 14 W N 1.371 122.664 121.300 -0.011 0.000 2.409 14 W HA -0.038 4.622 4.660 0.000 0.000 0.299 14 W C 2.085 178.575 176.519 -0.049 0.000 1.203 14 W CA 0.877 58.204 57.345 -0.030 0.000 1.298 14 W CB -0.238 29.213 29.460 -0.014 0.000 1.127 14 W HN 0.138 nan 8.180 nan 0.000 0.528 15 G N 0.356 109.157 108.800 0.002 0.000 2.442 15 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.219 15 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.219 15 G C 1.514 176.306 174.900 -0.180 0.000 1.141 15 G CA 1.383 46.388 45.100 -0.159 0.000 0.763 15 G HN 0.281 nan 8.290 nan 0.000 0.554 16 S N 0.863 116.513 115.700 -0.085 0.000 2.371 16 S HA 0.105 4.575 4.470 -0.000 0.000 0.224 16 S C 2.784 177.309 174.600 -0.124 0.000 1.029 16 S CA 1.014 59.174 58.200 -0.067 0.000 0.978 16 S CB -0.293 62.922 63.200 0.026 0.000 0.833 16 S HN 0.586 nan 8.310 nan 0.000 0.466 17 A N 2.127 124.868 122.820 -0.131 0.000 1.877 17 A HA -0.045 4.275 4.320 -0.000 0.000 0.216 17 A C 1.980 179.322 177.584 -0.405 0.000 1.186 17 A CA 1.099 53.013 52.037 -0.204 0.000 0.620 17 A CB -0.691 18.288 19.000 -0.035 0.000 0.822 17 A HN 0.385 nan 8.150 nan 0.000 0.443 18 I N 0.197 120.380 120.570 -0.646 0.000 2.315 18 I HA -0.289 3.881 4.170 -0.000 0.000 0.251 18 I C 2.865 178.733 176.117 -0.414 0.000 1.125 18 I CA 1.466 62.343 61.300 -0.705 0.000 1.392 18 I CB -1.499 35.997 38.000 -0.840 0.000 1.065 18 I HN 0.390 nan 8.210 nan 0.000 0.424 19 A N 0.620 123.257 122.820 -0.306 0.000 1.933 19 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 19 A C 2.374 179.850 177.584 -0.179 0.000 1.175 19 A CA 1.470 53.385 52.037 -0.204 0.000 0.628 19 A CB -0.404 18.511 19.000 -0.141 0.000 0.814 19 A HN 0.358 nan 8.150 nan 0.000 0.444 20 K N -0.381 119.906 120.400 -0.188 0.000 2.002 20 K HA -0.055 4.265 4.320 -0.000 0.000 0.209 20 K C 1.849 178.345 176.600 -0.173 0.000 1.048 20 K CA 1.621 57.814 56.287 -0.157 0.000 0.930 20 K CB -0.381 32.020 32.500 -0.164 0.000 0.714 20 K HN 0.510 nan 8.250 nan 0.000 0.438 21 I N 0.719 121.144 120.570 -0.243 0.000 2.142 21 I HA -0.275 3.895 4.170 -0.000 0.000 0.240 21 I C 2.254 178.256 176.117 -0.192 0.000 1.078 21 I CA 1.167 62.326 61.300 -0.235 0.000 1.343 21 I CB -0.263 37.516 38.000 -0.368 0.000 1.046 21 I HN -0.037 nan 8.210 nan 0.000 0.405 22 V N 0.946 120.724 119.914 -0.226 0.000 2.427 22 V HA -0.166 3.954 4.120 -0.000 0.000 0.248 22 V C 2.558 178.550 176.094 -0.169 0.000 1.051 22 V CA 2.025 64.193 62.300 -0.220 0.000 1.048 22 V CB -1.255 30.423 31.823 -0.242 0.000 0.666 22 V HN 0.570 nan 8.190 nan 0.000 0.456 23 G N 0.137 108.853 108.800 -0.140 0.000 2.418 23 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.217 23 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.217 23 G C 1.616 176.472 174.900 -0.074 0.000 1.158 23 G CA 0.951 45.993 45.100 -0.097 0.000 0.771 23 G HN 0.567 nan 8.290 nan 0.000 0.545 24 G N 0.749 109.503 108.800 -0.078 0.000 2.414 24 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.215 24 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.215 24 G C 1.670 176.554 174.900 -0.026 0.000 1.188 24 G CA 1.005 46.076 45.100 -0.050 0.000 0.783 24 G HN 0.556 nan 8.290 nan 0.000 0.537 25 N N 0.862 119.540 118.700 -0.038 0.000 2.244 25 N HA 0.005 4.745 4.740 -0.000 0.000 0.183 25 N C 2.487 178.030 175.510 0.056 0.000 1.016 25 N CA 0.632 53.686 53.050 0.007 0.000 0.866 25 N CB -0.106 38.367 38.487 -0.024 0.000 0.980 25 N HN 0.358 nan 8.380 nan 0.000 0.430 26 A N 1.197 124.015 122.820 -0.003 0.000 1.930 26 A HA 0.028 4.348 4.320 -0.000 0.000 0.217 26 A C 2.309 179.941 177.584 0.081 0.000 1.175 26 A CA 1.562 53.639 52.037 0.066 0.000 0.627 26 A CB -0.616 18.378 19.000 -0.011 0.000 0.815 26 A HN 0.337 nan 8.150 nan 0.000 0.443 27 A N -0.948 121.891 122.820 0.032 0.000 1.968 27 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 27 A C 2.144 179.748 177.584 0.033 0.000 1.169 27 A CA 1.617 53.668 52.037 0.023 0.000 0.638 27 A CB -0.389 18.609 19.000 -0.003 0.000 0.812 27 A HN 0.654 nan 8.150 nan 0.000 0.446 28 Q N -0.840 118.985 119.800 0.042 0.000 2.302 28 Q HA 0.178 4.518 4.340 -0.000 0.000 0.202 28 Q C -0.229 175.808 176.000 0.061 0.000 0.936 28 Q CA 0.163 55.992 55.803 0.044 0.000 0.886 28 Q CB 0.010 28.771 28.738 0.038 0.000 0.986 28 Q HN 0.576 nan 8.270 nan 0.000 0.487 29 L N 0.557 121.843 121.223 0.105 0.000 2.307 29 L HA 0.429 4.769 4.340 -0.000 0.000 0.284 29 L C 0.901 177.804 176.870 0.056 0.000 1.023 29 L CA -0.436 54.467 54.840 0.105 0.000 0.810 29 L CB 1.519 43.708 42.059 0.216 0.000 1.231 29 L HN 0.057 nan 8.230 nan 0.000 0.423 30 A N 2.807 125.620 122.820 -0.013 0.000 1.908 30 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 30 A C 1.972 179.484 177.584 -0.119 0.000 1.181 30 A CA 1.426 53.435 52.037 -0.046 0.000 0.627 30 A CB -0.411 18.559 19.000 -0.049 0.000 0.818 30 A HN 0.890 nan 8.150 nan 0.000 0.445 31 Q N -1.040 118.598 119.800 -0.269 0.000 2.508 31 Q HA -0.031 4.309 4.340 -0.000 0.000 0.214 31 Q C -0.568 175.067 176.000 -0.607 0.000 0.979 31 Q CA 0.647 56.162 55.803 -0.481 0.000 0.911 31 Q CB -0.497 27.828 28.738 -0.688 0.000 0.969 31 Q HN 0.593 nan 8.270 nan 0.000 0.504 32 F N 1.454 121.400 119.950 -0.006 0.000 2.507 32 F HA 0.284 4.811 4.527 -0.000 0.000 0.325 32 F C 0.218 176.012 175.800 -0.011 0.000 1.116 32 F CA -1.449 56.545 58.000 -0.009 0.000 0.930 32 F CB 1.457 40.449 39.000 -0.012 0.000 1.146 32 F HN -0.135 nan 8.300 nan 0.000 0.447 33 D N 5.732 126.235 120.400 0.170 0.000 2.450 33 D HA 0.025 4.665 4.640 -0.000 0.000 0.247 33 D C -1.381 174.966 176.300 0.079 0.000 1.162 33 D CA -1.343 52.711 54.000 0.089 0.000 0.879 33 D CB 1.635 42.473 40.800 0.063 0.000 1.163 33 D HN 0.241 nan 8.370 nan 0.000 0.472 34 P HA -0.166 nan 4.420 nan 0.000 0.218 34 P C 0.569 177.880 177.300 0.017 0.000 1.148 34 P CA 0.696 63.816 63.100 0.033 0.000 0.822 34 P CB 0.181 31.895 31.700 0.022 0.000 0.784 35 R N 1.093 121.605 120.500 0.019 0.000 2.345 35 R HA 0.268 4.608 4.340 -0.000 0.000 0.331 35 R C -0.891 175.412 176.300 0.005 0.000 1.067 35 R CA -0.082 56.025 56.100 0.012 0.000 0.962 35 R CB -0.097 30.211 30.300 0.015 0.000 0.987 35 R HN -0.130 nan 8.270 nan 0.000 0.451 36 V N 5.397 125.307 119.914 -0.008 0.000 2.328 36 V HA 0.179 4.299 4.120 -0.000 0.000 0.278 36 V C 0.403 176.485 176.094 -0.020 0.000 1.021 36 V CA -0.748 61.537 62.300 -0.025 0.000 0.838 36 V CB 1.228 33.020 31.823 -0.052 0.000 0.999 36 V HN 0.912 nan 8.190 nan 0.000 0.447 37 T N 2.781 117.326 114.554 -0.015 0.000 2.910 37 T HA 0.685 5.035 4.350 -0.000 0.000 0.293 37 T C -0.387 174.310 174.700 -0.006 0.000 1.015 37 T CA -0.575 61.525 62.100 -0.000 0.000 1.094 37 T CB 1.458 70.335 68.868 0.015 0.000 0.968 37 T HN 0.599 nan 8.240 nan 0.000 0.521 38 M N 3.750 123.355 119.600 0.009 0.000 2.124 38 M HA 0.381 4.861 4.480 -0.000 0.000 0.280 38 M C -1.755 174.575 176.300 0.049 0.000 0.954 38 M CA -0.870 54.433 55.300 0.006 0.000 0.958 38 M CB 1.342 33.917 32.600 -0.040 0.000 1.611 38 M HN 0.936 nan 8.290 nan 0.000 0.449 39 W N 6.785 128.058 121.300 -0.045 0.000 2.308 39 W HA 0.474 5.134 4.660 -0.000 0.000 0.324 39 W C -1.767 174.749 176.519 -0.005 0.000 1.387 39 W CA -0.041 57.291 57.345 -0.020 0.000 1.250 39 W CB 0.525 29.981 29.460 -0.007 0.000 1.257 39 W HN 0.369 nan 8.180 nan 0.000 0.554 40 V N 9.842 129.265 119.914 -0.819 0.000 2.407 40 V HA 0.156 4.276 4.120 -0.000 0.000 0.291 40 V C -0.348 175.167 176.094 -0.965 0.000 1.018 40 V CA -1.222 60.601 62.300 -0.794 0.000 0.842 40 V CB 0.789 32.401 31.823 -0.351 0.000 0.996 40 V HN 0.365 nan 8.190 nan 0.000 0.426 41 F N 4.245 123.440 119.950 -1.259 0.000 2.518 41 F HA 0.224 4.751 4.527 0.000 0.000 0.375 41 F C 0.911 176.501 175.800 -0.350 0.000 1.097 41 F CA 0.028 57.593 58.000 -0.726 0.000 1.108 41 F CB 0.342 38.978 39.000 -0.608 0.000 1.078 41 F HN 0.653 nan 8.300 nan 0.000 0.564 42 E N 5.202 125.016 120.200 -0.645 0.000 2.502 42 E HA 0.026 4.376 4.350 -0.000 0.000 0.261 42 E C -0.950 175.355 176.600 -0.490 0.000 0.974 42 E CA 0.626 56.746 56.400 -0.466 0.000 0.936 42 E CB 0.411 29.906 29.700 -0.341 0.000 0.926 42 E HN 0.735 nan 8.360 nan 0.000 0.459 43 E N 2.680 122.742 120.200 -0.230 0.000 2.340 43 E HA 0.179 4.529 4.350 -0.000 0.000 0.273 43 E C -1.281 175.268 176.600 -0.085 0.000 0.891 43 E CA -0.840 55.488 56.400 -0.121 0.000 0.757 43 E CB 1.453 31.156 29.700 0.005 0.000 1.231 43 E HN 0.458 nan 8.360 nan 0.000 0.439 44 D N 3.173 123.538 120.400 -0.059 0.000 2.428 44 D HA 0.155 4.795 4.640 -0.000 0.000 0.221 44 D C -0.647 175.634 176.300 -0.033 0.000 1.123 44 D CA -0.337 53.635 54.000 -0.048 0.000 0.869 44 D CB 0.506 41.281 40.800 -0.040 0.000 1.032 44 D HN 0.285 nan 8.370 nan 0.000 0.506 45 I N 3.336 123.883 120.570 -0.038 0.000 2.268 45 I HA 0.183 4.353 4.170 -0.000 0.000 0.290 45 I C 1.364 177.460 176.117 -0.035 0.000 1.125 45 I CA -0.323 60.955 61.300 -0.037 0.000 1.236 45 I CB 0.061 38.034 38.000 -0.044 0.000 1.469 45 I HN 0.655 nan 8.210 nan 0.000 0.512 46 G N 4.659 113.442 108.800 -0.029 0.000 2.359 46 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.298 46 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.298 46 G C 1.090 175.974 174.900 -0.026 0.000 1.030 46 G CA 0.671 45.756 45.100 -0.026 0.000 1.149 46 G HN 1.317 nan 8.290 nan 0.000 0.512 47 G N -1.089 107.695 108.800 -0.027 0.000 2.267 47 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.257 47 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.257 47 G C 0.480 175.361 174.900 -0.032 0.000 0.998 47 G CA 1.196 46.280 45.100 -0.027 0.000 0.620 47 G HN 1.098 nan 8.290 nan 0.000 0.529 48 K N 0.912 121.290 120.400 -0.036 0.000 2.138 48 K HA 0.491 4.811 4.320 -0.000 0.000 0.263 48 K C 0.172 176.743 176.600 -0.049 0.000 0.965 48 K CA -0.730 55.532 56.287 -0.041 0.000 0.868 48 K CB 1.439 33.914 32.500 -0.041 0.000 1.083 48 K HN 0.115 nan 8.250 nan 0.000 0.443 49 K N 2.116 122.483 120.400 -0.055 0.000 2.326 49 K HA 0.005 4.325 4.320 -0.000 0.000 0.275 49 K C 1.060 177.619 176.600 -0.068 0.000 1.018 49 K CA -0.293 55.954 56.287 -0.068 0.000 0.962 49 K CB 0.677 33.135 32.500 -0.071 0.000 0.953 49 K HN 0.361 nan 8.250 nan 0.000 0.475 50 L N 3.812 124.992 121.223 -0.073 0.000 2.017 50 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 50 L C 2.351 179.178 176.870 -0.071 0.000 1.073 50 L CA 2.301 57.105 54.840 -0.060 0.000 0.745 50 L CB -1.049 40.984 42.059 -0.043 0.000 0.894 50 L HN 0.951 nan 8.230 nan 0.000 0.432 51 T N -3.525 110.976 114.554 -0.089 0.000 2.737 51 T HA -0.268 4.082 4.350 -0.000 0.000 0.269 51 T C 1.792 176.444 174.700 -0.080 0.000 1.040 51 T CA 1.726 63.773 62.100 -0.088 0.000 1.142 51 T CB -0.585 68.230 68.868 -0.089 0.000 0.861 51 T HN 0.496 nan 8.240 nan 0.000 0.456 52 E N 0.192 120.346 120.200 -0.076 0.000 2.106 52 E HA -0.019 4.331 4.350 -0.000 0.000 0.192 52 E C 2.191 178.737 176.600 -0.090 0.000 0.984 52 E CA 0.883 57.238 56.400 -0.076 0.000 0.806 52 E CB -0.080 29.582 29.700 -0.063 0.000 0.750 52 E HN 0.444 nan 8.360 nan 0.000 0.458 53 I N 0.968 121.490 120.570 -0.080 0.000 2.179 53 I HA -0.272 3.898 4.170 -0.000 0.000 0.242 53 I C 2.355 178.407 176.117 -0.107 0.000 1.088 53 I CA 1.312 62.563 61.300 -0.081 0.000 1.357 53 I CB -0.848 37.116 38.000 -0.060 0.000 1.051 53 I HN 0.225 nan 8.210 nan 0.000 0.409 54 I N 1.149 121.661 120.570 -0.097 0.000 2.163 54 I HA -0.318 3.852 4.170 -0.000 0.000 0.243 54 I C 2.048 178.040 176.117 -0.208 0.000 1.085 54 I CA 1.392 62.630 61.300 -0.103 0.000 1.347 54 I CB -0.488 37.475 38.000 -0.062 0.000 1.044 54 I HN 0.294 nan 8.210 nan 0.000 0.408 55 N N -0.011 118.567 118.700 -0.203 0.000 2.459 55 N HA -0.078 4.662 4.740 -0.000 0.000 0.181 55 N C 1.628 176.856 175.510 -0.470 0.000 1.046 55 N CA 1.175 54.057 53.050 -0.279 0.000 0.904 55 N CB -0.125 38.286 38.487 -0.127 0.000 0.964 55 N HN 0.373 nan 8.380 nan 0.000 0.444 56 T N 0.380 114.722 114.554 -0.353 0.000 2.988 56 T HA 0.068 4.418 4.350 -0.000 0.000 0.240 56 T C 1.587 176.116 174.700 -0.285 0.000 1.014 56 T CA 0.501 62.436 62.100 -0.275 0.000 1.155 56 T CB 0.195 68.981 68.868 -0.136 0.000 0.872 56 T HN 0.039 nan 8.240 nan 0.000 0.440 57 Q N 0.669 120.343 119.800 -0.211 0.000 2.424 57 Q HA 0.089 4.429 4.340 -0.000 0.000 0.204 57 Q C -0.271 175.718 176.000 -0.018 0.000 0.933 57 Q CA 0.328 56.079 55.803 -0.087 0.000 0.929 57 Q CB -0.128 28.581 28.738 -0.050 0.000 1.037 57 Q HN 0.604 nan 8.270 nan 0.000 0.511 58 H N 0.984 120.048 119.070 -0.009 0.000 2.677 58 H HA -0.176 4.380 4.556 -0.000 0.000 0.321 58 H C -0.347 174.981 175.328 -0.001 0.000 1.171 58 H CA 1.446 57.489 56.048 -0.008 0.000 1.139 58 H CB -1.683 28.075 29.762 -0.007 0.000 1.515 58 H HN 0.527 nan 8.280 nan 0.000 0.423 59 E N -0.868 119.367 120.200 0.058 0.000 2.388 59 E HA 0.304 4.654 4.350 -0.000 0.000 0.282 59 E C -1.037 175.581 176.600 0.030 0.000 1.026 59 E CA -0.832 55.599 56.400 0.052 0.000 0.820 59 E CB 1.291 31.017 29.700 0.042 0.000 1.226 59 E HN 0.232 nan 8.360 nan 0.000 0.432 60 N N 2.706 121.436 118.700 0.050 0.000 2.735 60 N HA 0.117 4.857 4.740 -0.000 0.000 0.312 60 N C 1.146 176.689 175.510 0.055 0.000 1.843 60 N CA 0.095 53.182 53.050 0.061 0.000 0.945 60 N CB 1.036 39.584 38.487 0.103 0.000 1.299 60 N HN 0.483 nan 8.380 nan 0.000 0.489 61 V N -0.606 119.316 119.914 0.012 0.000 2.363 61 V HA -0.326 3.794 4.120 -0.000 0.000 0.254 61 V C 2.274 178.330 176.094 -0.064 0.000 1.074 61 V CA 1.792 64.085 62.300 -0.012 0.000 1.069 61 V CB -0.725 31.080 31.823 -0.030 0.000 0.659 61 V HN 0.465 nan 8.190 nan 0.000 0.455 62 K N -0.460 119.850 120.400 -0.150 0.000 2.113 62 K HA -0.213 4.107 4.320 -0.000 0.000 0.208 62 K C 1.928 178.241 176.600 -0.479 0.000 1.047 62 K CA 2.553 58.623 56.287 -0.361 0.000 0.928 62 K CB -0.350 31.814 32.500 -0.561 0.000 0.716 62 K HN 0.712 nan 8.250 nan 0.000 0.446 63 Y N -1.368 118.946 120.300 0.022 0.000 2.498 63 Y HA 0.201 4.751 4.550 -0.000 0.000 0.259 63 Y C 0.144 176.077 175.900 0.055 0.000 1.086 63 Y CA -0.645 57.477 58.100 0.036 0.000 1.287 63 Y CB 0.931 39.409 38.460 0.030 0.000 1.146 63 Y HN -0.020 nan 8.280 nan 0.000 0.523 64 L N 1.879 123.207 121.223 0.176 0.000 2.480 64 L HA 0.550 4.890 4.340 -0.000 0.000 0.253 64 L C -3.114 173.847 176.870 0.151 0.000 1.324 64 L CA -2.341 52.603 54.840 0.172 0.000 0.916 64 L CB 0.537 42.693 42.059 0.161 0.000 1.160 64 L HN -0.260 nan 8.230 nan 0.000 0.503 65 P HA 0.298 nan 4.420 nan 0.000 0.266 65 P C 0.754 178.023 177.300 -0.051 0.000 1.195 65 P CA 0.886 63.999 63.100 0.021 0.000 0.768 65 P CB 0.670 32.372 31.700 0.004 0.000 0.838 66 G N 0.737 109.461 108.800 -0.126 0.000 2.198 66 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.260 66 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.260 66 G C -0.057 174.512 174.900 -0.552 0.000 1.025 66 G CA -0.119 44.805 45.100 -0.294 0.000 0.769 66 G HN 0.708 nan 8.290 nan 0.000 0.507 67 H N -1.100 117.978 119.070 0.013 0.000 2.961 67 H HA 0.485 5.041 4.556 -0.000 0.000 0.371 67 H C -0.235 175.101 175.328 0.013 0.000 1.190 67 H CA -0.678 55.377 56.048 0.012 0.000 1.138 67 H CB 1.790 31.559 29.762 0.013 0.000 1.816 67 H HN 0.092 nan 8.280 nan 0.000 0.551 68 K N 1.723 122.214 120.400 0.152 0.000 2.185 68 K HA 0.532 4.852 4.320 -0.000 0.000 0.240 68 K C -0.079 176.566 176.600 0.074 0.000 0.983 68 K CA -0.780 55.564 56.287 0.094 0.000 0.873 68 K CB 1.851 34.391 32.500 0.067 0.000 1.118 68 K HN 0.400 nan 8.250 nan 0.000 0.441 69 L N 1.976 123.240 121.223 0.068 0.000 2.334 69 L HA 0.408 4.748 4.340 -0.000 0.000 0.273 69 L C -2.238 174.635 176.870 0.005 0.000 1.013 69 L CA -2.360 52.500 54.840 0.033 0.000 0.816 69 L CB 1.622 43.710 42.059 0.048 0.000 1.278 69 L HN 0.220 nan 8.230 nan 0.000 0.431 70 P HA 0.056 nan 4.420 nan 0.000 0.264 70 P C -2.091 175.140 177.300 -0.115 0.000 1.193 70 P CA -0.792 62.261 63.100 -0.078 0.000 0.763 70 P CB 0.223 31.882 31.700 -0.067 0.000 0.810 71 P HA -0.207 nan 4.420 nan 0.000 0.217 71 P C 1.001 178.230 177.300 -0.119 0.000 1.148 71 P CA 1.388 64.191 63.100 -0.494 0.000 0.828 71 P CB -0.293 31.093 31.700 -0.523 0.000 0.783 72 N N -0.849 117.806 118.700 -0.075 0.000 2.515 72 N HA -0.041 4.699 4.740 -0.000 0.000 0.185 72 N C -0.037 175.472 175.510 -0.002 0.000 1.109 72 N CA 0.440 53.476 53.050 -0.023 0.000 0.903 72 N CB -0.644 37.827 38.487 -0.027 0.000 0.969 72 N HN 0.011 nan 8.380 nan 0.000 0.450 73 V N 1.994 121.911 119.914 0.005 0.000 2.389 73 V HA 0.152 4.272 4.120 -0.000 0.000 0.264 73 V C 0.051 176.168 176.094 0.038 0.000 1.049 73 V CA -0.755 61.548 62.300 0.004 0.000 0.932 73 V CB 1.197 33.012 31.823 -0.013 0.000 1.011 73 V HN 0.062 nan 8.190 nan 0.000 0.475 74 V N 6.282 126.209 119.914 0.023 0.000 2.394 74 V HA 0.791 4.911 4.120 -0.000 0.000 0.282 74 V C 0.593 176.689 176.094 0.004 0.000 1.031 74 V CA -0.460 61.854 62.300 0.024 0.000 0.881 74 V CB 1.473 33.311 31.823 0.025 0.000 0.982 74 V HN 0.972 nan 8.190 nan 0.000 0.451 75 A N 6.570 129.382 122.820 -0.012 0.000 2.404 75 A HA 0.623 4.943 4.320 -0.000 0.000 0.273 75 A C -0.425 177.146 177.584 -0.023 0.000 1.144 75 A CA -0.202 51.814 52.037 -0.035 0.000 0.806 75 A CB 0.413 19.376 19.000 -0.061 0.000 1.080 75 A HN 1.034 nan 8.150 nan 0.000 0.509 76 V N 6.636 126.550 119.914 0.001 0.000 2.376 76 V HA 0.278 4.398 4.120 -0.000 0.000 0.287 76 V C -1.404 174.743 176.094 0.089 0.000 1.015 76 V CA -0.979 61.350 62.300 0.047 0.000 0.834 76 V CB 1.782 33.657 31.823 0.085 0.000 1.001 76 V HN 0.868 nan 8.190 nan 0.000 0.428 77 P HA -0.100 nan 4.420 nan 0.000 0.220 77 P C 0.258 177.736 177.300 0.298 0.000 1.148 77 P CA 0.980 64.121 63.100 0.067 0.000 0.803 77 P CB 0.543 32.236 31.700 -0.012 0.000 0.782 78 D N 0.389 120.935 120.400 0.242 0.000 2.359 78 D HA 0.040 4.680 4.640 -0.000 0.000 0.230 78 D C 1.144 177.526 176.300 0.136 0.000 1.118 78 D CA -0.444 53.664 54.000 0.181 0.000 0.844 78 D CB 2.091 42.924 40.800 0.055 0.000 1.059 78 D HN -0.262 nan 8.370 nan 0.000 0.493 79 V N 4.488 124.316 119.914 -0.143 0.000 2.392 79 V HA -0.226 3.894 4.120 -0.000 0.000 0.249 79 V C 2.065 178.035 176.094 -0.206 0.000 1.059 79 V CA 1.641 63.656 62.300 -0.475 0.000 1.051 79 V CB 0.028 31.154 31.823 -1.162 0.000 0.658 79 V HN 0.565 nan 8.190 nan 0.000 0.455 80 V N -0.304 119.504 119.914 -0.177 0.000 2.307 80 V HA -0.300 3.820 4.120 -0.000 0.000 0.245 80 V C 2.470 178.519 176.094 -0.074 0.000 1.045 80 V CA 2.472 64.682 62.300 -0.150 0.000 1.024 80 V CB -0.694 30.972 31.823 -0.262 0.000 0.651 80 V HN 0.605 nan 8.190 nan 0.000 0.449 81 Q N -0.441 119.333 119.800 -0.044 0.000 2.124 81 Q HA -0.162 4.178 4.340 -0.000 0.000 0.202 81 Q C 2.381 178.391 176.000 0.017 0.000 0.977 81 Q CA 1.707 57.507 55.803 -0.006 0.000 0.850 81 Q CB -0.335 28.409 28.738 0.010 0.000 0.901 81 Q HN 0.687 nan 8.270 nan 0.000 0.429 82 A N 0.641 123.485 122.820 0.040 0.000 1.929 82 A HA 0.003 4.323 4.320 -0.000 0.000 0.216 82 A C 2.136 179.734 177.584 0.022 0.000 1.176 82 A CA 1.449 53.520 52.037 0.057 0.000 0.628 82 A CB -0.376 18.707 19.000 0.139 0.000 0.816 82 A HN 0.368 nan 8.150 nan 0.000 0.444 83 A N -0.863 121.957 122.820 0.001 0.000 2.030 83 A HA 0.102 4.422 4.320 -0.000 0.000 0.215 83 A C 1.673 179.263 177.584 0.009 0.000 1.164 83 A CA 0.989 53.020 52.037 -0.011 0.000 0.697 83 A CB -0.346 18.641 19.000 -0.022 0.000 0.827 83 A HN 0.547 nan 8.150 nan 0.000 0.457 84 E N 0.432 120.641 120.200 0.016 0.000 2.181 84 E HA -0.269 4.081 4.350 -0.000 0.000 0.225 84 E C 0.505 177.124 176.600 0.032 0.000 1.073 84 E CA 1.858 58.277 56.400 0.032 0.000 0.916 84 E CB -0.143 29.571 29.700 0.024 0.000 0.793 84 E HN 0.599 nan 8.360 nan 0.000 0.472 85 D N -0.744 119.669 120.400 0.023 0.000 2.340 85 D HA 0.148 4.788 4.640 -0.000 0.000 0.217 85 D C -0.163 176.149 176.300 0.020 0.000 1.081 85 D CA 0.103 54.116 54.000 0.022 0.000 0.842 85 D CB 0.337 41.149 40.800 0.020 0.000 0.934 85 D HN 0.080 nan 8.370 nan 0.000 0.511 86 A N 0.983 123.811 122.820 0.014 0.000 2.462 86 A HA 0.076 4.396 4.320 -0.000 0.000 0.243 86 A C 0.877 178.472 177.584 0.018 0.000 1.076 86 A CA 0.021 52.062 52.037 0.007 0.000 0.773 86 A CB 0.704 19.691 19.000 -0.021 0.000 1.010 86 A HN -0.088 nan 8.150 nan 0.000 0.493 87 D N 0.863 121.279 120.400 0.027 0.000 2.338 87 D HA 0.177 4.817 4.640 -0.000 0.000 0.208 87 D C 0.058 176.381 176.300 0.039 0.000 0.997 87 D CA 1.054 55.078 54.000 0.039 0.000 0.880 87 D CB 0.360 41.191 40.800 0.053 0.000 0.980 87 D HN 0.537 nan 8.370 nan 0.000 0.509 88 I N 1.353 121.936 120.570 0.022 0.000 2.498 88 I HA 0.265 4.435 4.170 -0.000 0.000 0.290 88 I C -1.197 174.874 176.117 -0.076 0.000 1.032 88 I CA -0.717 60.583 61.300 -0.000 0.000 1.073 88 I CB 2.311 40.318 38.000 0.011 0.000 1.251 88 I HN -0.339 nan 8.210 nan 0.000 0.426 89 L N 7.089 128.237 121.223 -0.125 0.000 2.349 89 L HA 0.519 4.859 4.340 -0.000 0.000 0.278 89 L C -0.435 176.157 176.870 -0.464 0.000 0.996 89 L CA -0.143 54.483 54.840 -0.356 0.000 0.825 89 L CB 1.683 43.443 42.059 -0.499 0.000 1.243 89 L HN 0.420 nan 8.230 nan 0.000 0.412 90 I N 3.606 123.923 120.570 -0.423 0.000 2.291 90 I HA 0.239 4.409 4.170 -0.000 0.000 0.290 90 I C -0.680 175.229 176.117 -0.347 0.000 1.050 90 I CA -0.177 60.955 61.300 -0.279 0.000 1.245 90 I CB 0.330 38.211 38.000 -0.198 0.000 1.405 90 I HN 0.396 nan 8.210 nan 0.000 0.478 91 F N 6.499 126.458 119.950 0.015 0.000 2.404 91 F HA 0.310 4.837 4.527 0.000 0.000 0.359 91 F C 0.410 176.241 175.800 0.052 0.000 1.134 91 F CA -0.389 57.635 58.000 0.039 0.000 1.160 91 F CB 0.991 40.009 39.000 0.031 0.000 1.186 91 F HN 0.155 nan 8.300 nan 0.000 0.526 92 V N 6.658 126.681 119.914 0.181 0.000 2.558 92 V HA 0.582 4.702 4.120 -0.000 0.000 0.261 92 V C -1.156 175.044 176.094 0.177 0.000 0.958 92 V CA -0.361 62.033 62.300 0.157 0.000 0.852 92 V CB 0.763 32.605 31.823 0.032 0.000 1.067 92 V HN 0.477 nan 8.190 nan 0.000 0.468 93 V N 3.079 123.129 119.914 0.225 0.000 3.007 93 V HA 0.800 4.920 4.120 -0.000 0.000 0.311 93 V C -2.808 173.428 176.094 0.238 0.000 1.120 93 V CA -2.749 59.703 62.300 0.255 0.000 0.980 93 V CB 1.840 33.887 31.823 0.374 0.000 1.033 93 V HN 0.500 nan 8.190 nan 0.000 0.429 94 P HA 0.060 nan 4.420 nan 0.000 0.264 94 P C 0.673 178.006 177.300 0.055 0.000 1.183 94 P CA 0.465 63.651 63.100 0.144 0.000 0.763 94 P CB 0.182 31.985 31.700 0.172 0.000 0.807 95 H N 4.707 123.722 119.070 -0.092 0.000 2.330 95 H HA -0.254 4.302 4.556 -0.000 0.000 0.290 95 H C 1.676 176.871 175.328 -0.223 0.000 1.111 95 H CA 2.555 58.533 56.048 -0.118 0.000 1.226 95 H CB -0.261 29.434 29.762 -0.111 0.000 1.355 95 H HN 0.486 nan 8.280 nan 0.000 0.485 96 Q N -0.533 119.028 119.800 -0.399 0.000 2.297 96 Q HA -0.158 4.182 4.340 -0.000 0.000 0.208 96 Q C 1.545 177.209 176.000 -0.560 0.000 0.981 96 Q CA 1.650 57.071 55.803 -0.636 0.000 0.876 96 Q CB -0.753 27.453 28.738 -0.886 0.000 0.921 96 Q HN 0.611 nan 8.270 nan 0.000 0.446 97 F N -0.705 119.270 119.950 0.041 0.000 2.678 97 F HA 0.213 4.740 4.527 0.000 0.000 0.305 97 F C 1.715 177.558 175.800 0.071 0.000 1.090 97 F CA -0.667 57.359 58.000 0.043 0.000 1.272 97 F CB 0.153 39.175 39.000 0.037 0.000 1.060 97 F HN -0.028 nan 8.300 nan 0.000 0.576 98 I N 1.266 121.950 120.570 0.189 0.000 2.252 98 I HA -0.082 4.088 4.170 -0.000 0.000 0.245 98 I C 2.523 178.679 176.117 0.065 0.000 1.102 98 I CA 1.592 62.972 61.300 0.133 0.000 1.385 98 I CB -0.953 37.099 38.000 0.088 0.000 1.064 98 I HN 0.109 nan 8.210 nan 0.000 0.414 99 G N 0.269 109.103 108.800 0.056 0.000 2.476 99 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.218 99 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.218 99 G C 1.808 176.722 174.900 0.024 0.000 1.164 99 G CA 1.132 46.246 45.100 0.025 0.000 0.768 99 G HN 0.454 nan 8.290 nan 0.000 0.560 100 K N 0.155 120.585 120.400 0.051 0.000 2.057 100 K HA 0.011 4.331 4.320 -0.000 0.000 0.207 100 K C 2.535 179.138 176.600 0.005 0.000 1.049 100 K CA 0.970 57.283 56.287 0.043 0.000 0.931 100 K CB -0.265 32.285 32.500 0.084 0.000 0.714 100 K HN 0.391 nan 8.250 nan 0.000 0.440 101 I N 1.027 121.592 120.570 -0.009 0.000 2.163 101 I HA -0.385 3.785 4.170 -0.000 0.000 0.243 101 I C 2.564 178.638 176.117 -0.073 0.000 1.085 101 I CA 1.031 62.263 61.300 -0.115 0.000 1.347 101 I CB -0.394 37.526 38.000 -0.135 0.000 1.044 101 I HN 0.334 nan 8.210 nan 0.000 0.408 102 C N 0.568 119.850 119.300 -0.030 0.000 2.413 102 C HA -0.240 4.220 4.460 -0.000 0.000 0.277 102 C C 2.558 177.541 174.990 -0.011 0.000 1.228 102 C CA 1.493 60.494 59.018 -0.029 0.000 1.731 102 C CB -1.018 26.685 27.740 -0.062 0.000 2.042 102 C HN 0.541 nan 8.230 nan 0.000 0.468 103 D N -0.408 119.988 120.400 -0.007 0.000 2.378 103 D HA -0.109 4.531 4.640 -0.000 0.000 0.222 103 D C 2.194 178.509 176.300 0.026 0.000 0.980 103 D CA 0.945 54.950 54.000 0.009 0.000 0.907 103 D CB -0.175 40.630 40.800 0.009 0.000 0.899 103 D HN 0.595 nan 8.370 nan 0.000 0.527 104 Q N -0.841 118.959 119.800 0.000 0.000 2.212 104 Q HA 0.097 4.437 4.340 -0.000 0.000 0.199 104 Q C 2.033 178.054 176.000 0.035 0.000 0.950 104 Q CA 0.449 56.244 55.803 -0.014 0.000 0.863 104 Q CB 0.305 28.988 28.738 -0.093 0.000 0.944 104 Q HN 0.363 nan 8.270 nan 0.000 0.465 105 L N 0.636 121.882 121.223 0.038 0.000 2.341 105 L HA 0.030 4.370 4.340 -0.000 0.000 0.214 105 L C 0.997 177.967 176.870 0.168 0.000 1.115 105 L CA 0.148 55.049 54.840 0.102 0.000 0.820 105 L CB -0.033 42.069 42.059 0.071 0.000 0.944 105 L HN 0.048 nan 8.230 nan 0.000 0.452 106 K N 1.198 121.659 120.400 0.103 0.000 2.440 106 K HA 0.020 4.340 4.320 -0.000 0.000 0.275 106 K C 0.941 177.512 176.600 -0.048 0.000 1.082 106 K CA 0.909 57.216 56.287 0.034 0.000 1.135 106 K CB -0.040 32.467 32.500 0.012 0.000 0.864 106 K HN 0.291 nan 8.250 nan 0.000 0.479 107 G N 3.998 112.731 108.800 -0.111 0.000 2.136 107 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.242 107 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.242 107 G C -0.028 174.589 174.900 -0.471 0.000 0.989 107 G CA 0.506 45.444 45.100 -0.269 0.000 0.682 107 G HN 0.916 nan 8.290 nan 0.000 0.522 108 H N -1.023 118.048 119.070 0.002 0.000 2.916 108 H HA 0.465 5.021 4.556 -0.000 0.000 0.262 108 H C 1.047 176.379 175.328 0.007 0.000 1.178 108 H CA -0.486 55.563 56.048 0.001 0.000 1.090 108 H CB 0.532 30.290 29.762 -0.007 0.000 1.657 108 H HN 0.384 nan 8.280 nan 0.000 0.601 109 L N 0.622 121.893 121.223 0.080 0.000 2.358 109 L HA 0.382 4.722 4.340 -0.000 0.000 0.268 109 L C 0.285 177.180 176.870 0.042 0.000 1.032 109 L CA -1.064 53.816 54.840 0.067 0.000 0.805 109 L CB 1.403 43.505 42.059 0.072 0.000 1.253 109 L HN 0.052 nan 8.230 nan 0.000 0.452 110 K N 0.226 120.649 120.400 0.039 0.000 2.319 110 K HA 0.165 4.485 4.320 -0.000 0.000 0.265 110 K C 0.947 177.561 176.600 0.024 0.000 1.000 110 K CA 0.208 56.512 56.287 0.029 0.000 0.943 110 K CB 1.073 33.590 32.500 0.028 0.000 0.950 110 K HN 0.735 nan 8.250 nan 0.000 0.485 111 A N 3.136 125.966 122.820 0.017 0.000 1.881 111 A HA -0.227 4.093 4.320 -0.000 0.000 0.219 111 A C 1.032 178.626 177.584 0.017 0.000 1.215 111 A CA 1.836 53.880 52.037 0.013 0.000 0.648 111 A CB -0.314 18.691 19.000 0.009 0.000 0.832 111 A HN 0.768 nan 8.150 nan 0.000 0.455 112 N N -0.655 118.057 118.700 0.020 0.000 2.376 112 N HA 0.255 4.995 4.740 -0.000 0.000 0.249 112 N C -1.765 173.765 175.510 0.033 0.000 1.140 112 N CA 0.110 53.174 53.050 0.024 0.000 0.870 112 N CB -0.504 37.995 38.487 0.020 0.000 1.124 112 N HN 0.498 nan 8.380 nan 0.000 0.505 113 P HA 0.162 nan 4.420 nan 0.000 0.271 113 P C 0.172 177.510 177.300 0.063 0.000 1.216 113 P CA 0.287 63.417 63.100 0.049 0.000 0.776 113 P CB 0.534 32.266 31.700 0.054 0.000 0.881 114 T N -0.435 114.160 114.554 0.068 0.000 2.930 114 T HA 0.838 5.188 4.350 -0.000 0.000 0.290 114 T C 0.124 174.890 174.700 0.110 0.000 1.052 114 T CA -0.230 61.919 62.100 0.083 0.000 1.017 114 T CB 2.106 71.015 68.868 0.068 0.000 1.137 114 T HN 0.681 nan 8.240 nan 0.000 0.511 115 G N -0.019 108.875 108.800 0.156 0.000 2.696 115 G HA2 0.652 4.612 3.960 -0.000 0.000 0.295 115 G HA3 0.652 4.612 3.960 -0.000 0.000 0.295 115 G C -1.875 173.153 174.900 0.213 0.000 1.398 115 G CA -0.881 44.363 45.100 0.241 0.000 0.920 115 G HN 1.029 nan 8.290 nan 0.000 0.492 116 I N 0.780 121.472 120.570 0.203 0.000 2.498 116 I HA 0.668 4.838 4.170 -0.000 0.000 0.290 116 I C -0.433 175.824 176.117 0.234 0.000 1.032 116 I CA -0.723 60.672 61.300 0.159 0.000 1.073 116 I CB 2.116 40.163 38.000 0.078 0.000 1.251 116 I HN 0.489 nan 8.210 nan 0.000 0.426 117 S N 6.028 121.843 115.700 0.192 0.000 2.451 117 S HA 0.523 4.993 4.470 -0.000 0.000 0.301 117 S C 0.060 174.748 174.600 0.147 0.000 1.116 117 S CA -0.536 57.780 58.200 0.194 0.000 1.093 117 S CB 1.310 64.569 63.200 0.098 0.000 1.017 117 S HN 0.616 nan 8.310 nan 0.000 0.482 118 L N 5.145 126.475 121.223 0.177 0.000 2.766 118 L HA 0.482 4.822 4.340 -0.000 0.000 0.242 118 L C 0.102 177.085 176.870 0.188 0.000 1.136 118 L CA 0.249 55.224 54.840 0.225 0.000 0.933 118 L CB -0.251 42.006 42.059 0.330 0.000 1.241 118 L HN 0.645 nan 8.230 nan 0.000 0.522 119 I N 0.808 121.448 120.570 0.116 0.000 2.556 119 I HA 0.017 4.187 4.170 -0.000 0.000 0.284 119 I C 0.366 176.464 176.117 -0.031 0.000 1.114 119 I CA 0.265 61.591 61.300 0.044 0.000 1.418 119 I CB 0.201 38.193 38.000 -0.013 0.000 1.394 119 I HN 0.090 nan 8.210 nan 0.000 0.552 120 K N 5.862 126.240 120.400 -0.036 0.000 2.316 120 K HA 0.707 5.027 4.320 -0.000 0.000 0.267 120 K C -0.010 176.540 176.600 -0.084 0.000 1.025 120 K CA -0.435 55.813 56.287 -0.065 0.000 0.896 120 K CB 1.888 34.358 32.500 -0.051 0.000 1.124 120 K HN 0.941 nan 8.250 nan 0.000 0.451 121 G N 0.518 109.239 108.800 -0.131 0.000 2.317 121 G HA2 0.370 4.330 3.960 -0.000 0.000 0.293 121 G HA3 0.370 4.330 3.960 -0.000 0.000 0.293 121 G C -1.547 173.274 174.900 -0.131 0.000 1.287 121 G CA -0.468 44.583 45.100 -0.083 0.000 0.850 121 G HN 0.441 nan 8.290 nan 0.000 0.515 122 V N -2.935 116.963 119.914 -0.026 0.000 3.147 122 V HA 0.922 5.042 4.120 -0.000 0.000 0.306 122 V C -1.413 174.732 176.094 0.084 0.000 1.209 122 V CA -0.980 61.309 62.300 -0.019 0.000 1.023 122 V CB 2.093 33.896 31.823 -0.034 0.000 1.059 122 V HN 0.780 nan 8.190 nan 0.000 0.435 123 D N 0.401 120.828 120.400 0.045 0.000 2.654 123 D HA 0.601 5.241 4.640 -0.000 0.000 0.255 123 D C -1.060 175.254 176.300 0.023 0.000 1.101 123 D CA -0.415 53.620 54.000 0.058 0.000 1.116 123 D CB 2.235 43.069 40.800 0.056 0.000 1.348 123 D HN 0.824 nan 8.370 nan 0.000 0.609 124 E N -0.560 119.651 120.200 0.019 0.000 2.256 124 E HA 0.586 4.936 4.350 -0.000 0.000 0.268 124 E C -0.850 175.755 176.600 0.007 0.000 0.877 124 E CA -0.687 55.724 56.400 0.018 0.000 0.757 124 E CB 2.185 31.905 29.700 0.034 0.000 1.183 124 E HN 0.480 nan 8.360 nan 0.000 0.418 125 G N 2.919 111.721 108.800 0.004 0.000 2.667 125 G HA2 0.371 4.330 3.960 -0.000 0.000 0.310 125 G HA3 0.371 4.330 3.960 -0.000 0.000 0.310 125 G C -1.994 172.891 174.900 -0.024 0.000 1.259 125 G CA -1.245 43.850 45.100 -0.009 0.000 1.019 125 G HN 0.327 nan 8.290 nan 0.000 0.496 126 P HA -0.151 nan 4.420 nan 0.000 0.207 126 P C 0.365 177.634 177.300 -0.053 0.000 1.115 126 P CA 1.441 64.509 63.100 -0.053 0.000 0.956 126 P CB -0.022 31.655 31.700 -0.038 0.000 0.774 127 N N 0.224 118.910 118.700 -0.023 0.000 2.767 127 N HA 0.398 5.138 4.740 -0.000 0.000 0.238 127 N C 0.607 176.138 175.510 0.034 0.000 1.083 127 N CA 0.319 53.367 53.050 -0.004 0.000 0.964 127 N CB -0.224 38.260 38.487 -0.004 0.000 1.252 127 N HN 0.421 nan 8.380 nan 0.000 0.512 128 G N 0.235 109.070 108.800 0.059 0.000 2.545 128 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.216 128 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.216 128 G C -0.682 174.268 174.900 0.083 0.000 1.314 128 G CA -0.349 44.823 45.100 0.121 0.000 0.906 128 G HN 0.738 nan 8.290 nan 0.000 0.563 129 L N 0.651 121.939 121.223 0.109 0.000 2.506 129 L HA 0.646 4.986 4.340 -0.000 0.000 0.281 129 L C 0.500 177.397 176.870 0.046 0.000 1.228 129 L CA 1.154 56.033 54.840 0.066 0.000 0.850 129 L CB 0.669 42.783 42.059 0.092 0.000 1.110 129 L HN 0.904 nan 8.230 nan 0.000 0.496 130 K N 4.574 124.991 120.400 0.029 0.000 2.619 130 K HA 0.416 4.736 4.320 -0.000 0.000 0.251 130 K C -1.536 175.063 176.600 -0.001 0.000 0.987 130 K CA -0.515 55.779 56.287 0.011 0.000 0.844 130 K CB 0.789 33.292 32.500 0.004 0.000 1.237 130 K HN 0.643 nan 8.250 nan 0.000 0.447 131 L N 5.874 127.090 121.223 -0.010 0.000 2.426 131 L HA 0.188 4.528 4.340 -0.000 0.000 0.271 131 L C 1.746 178.578 176.870 -0.064 0.000 1.169 131 L CA -0.240 54.581 54.840 -0.033 0.000 0.836 131 L CB 0.504 42.548 42.059 -0.025 0.000 1.112 131 L HN 0.738 nan 8.230 nan 0.000 0.465 132 I N 1.190 121.694 120.570 -0.110 0.000 2.151 132 I HA -0.343 3.827 4.170 -0.000 0.000 0.243 132 I C 2.598 178.635 176.117 -0.133 0.000 1.080 132 I CA 1.855 63.062 61.300 -0.155 0.000 1.339 132 I CB -0.262 37.581 38.000 -0.262 0.000 1.039 132 I HN 0.953 nan 8.210 nan 0.000 0.409 133 S N 0.498 116.133 115.700 -0.107 0.000 2.383 133 S HA -0.253 4.217 4.470 -0.000 0.000 0.229 133 S C 1.805 176.349 174.600 -0.094 0.000 1.030 133 S CA 1.545 59.687 58.200 -0.097 0.000 1.002 133 S CB -0.597 62.574 63.200 -0.048 0.000 0.829 133 S HN 0.519 nan 8.310 nan 0.000 0.467 134 E N 0.705 120.864 120.200 -0.069 0.000 2.072 134 E HA -0.067 4.283 4.350 -0.000 0.000 0.191 134 E C 2.204 178.763 176.600 -0.069 0.000 0.985 134 E CA 1.322 57.689 56.400 -0.055 0.000 0.801 134 E CB -0.366 29.313 29.700 -0.035 0.000 0.750 134 E HN 0.452 nan 8.360 nan 0.000 0.452 135 V N 1.579 121.446 119.914 -0.077 0.000 2.407 135 V HA -0.262 3.858 4.120 -0.000 0.000 0.248 135 V C 2.216 178.242 176.094 -0.114 0.000 1.055 135 V CA 1.492 63.746 62.300 -0.077 0.000 1.049 135 V CB -0.427 31.357 31.823 -0.065 0.000 0.662 135 V HN 0.269 nan 8.190 nan 0.000 0.455 136 I N 0.703 121.168 120.570 -0.175 0.000 2.202 136 I HA -0.121 4.049 4.170 -0.000 0.000 0.242 136 I C 2.663 178.656 176.117 -0.206 0.000 1.091 136 I CA 1.671 62.804 61.300 -0.279 0.000 1.368 136 I CB -1.050 36.641 38.000 -0.514 0.000 1.058 136 I HN 0.399 nan 8.210 nan 0.000 0.410 137 G N 0.465 109.178 108.800 -0.146 0.000 2.440 137 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.218 137 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.218 137 G C 1.545 176.410 174.900 -0.058 0.000 1.154 137 G CA 0.730 45.782 45.100 -0.081 0.000 0.767 137 G HN 0.403 nan 8.290 nan 0.000 0.552 138 E N -0.444 119.721 120.200 -0.057 0.000 2.072 138 E HA 0.001 4.351 4.350 -0.000 0.000 0.191 138 E C 2.626 179.201 176.600 -0.042 0.000 0.985 138 E CA 0.338 56.713 56.400 -0.042 0.000 0.801 138 E CB -0.059 29.619 29.700 -0.037 0.000 0.750 138 E HN 0.279 nan 8.360 nan 0.000 0.452 139 R N 0.253 120.720 120.500 -0.056 0.000 2.073 139 R HA -0.006 4.334 4.340 -0.000 0.000 0.229 139 R C 1.927 178.202 176.300 -0.041 0.000 1.120 139 R CA 0.858 56.929 56.100 -0.049 0.000 0.967 139 R CB 0.084 30.348 30.300 -0.061 0.000 0.862 139 R HN 0.171 nan 8.270 nan 0.000 0.436 140 L N -0.687 120.506 121.223 -0.050 0.000 2.585 140 L HA 0.246 4.586 4.340 -0.000 0.000 0.226 140 L C 0.801 177.666 176.870 -0.009 0.000 1.113 140 L CA 0.241 55.068 54.840 -0.022 0.000 0.876 140 L CB 0.429 42.481 42.059 -0.012 0.000 1.072 140 L HN 0.387 nan 8.230 nan 0.000 0.468 141 G N 2.512 111.300 108.800 -0.019 0.000 2.338 141 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.296 141 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.296 141 G C -0.008 174.894 174.900 0.004 0.000 1.040 141 G CA 0.798 45.892 45.100 -0.010 0.000 1.004 141 G HN 0.531 nan 8.290 nan 0.000 0.509 142 I N -3.465 117.110 120.570 0.008 0.000 2.865 142 I HA 0.763 4.933 4.170 -0.000 0.000 0.302 142 I C -2.677 173.456 176.117 0.027 0.000 1.140 142 I CA -3.372 57.946 61.300 0.030 0.000 1.021 142 I CB 2.196 40.236 38.000 0.066 0.000 1.233 142 I HN -0.111 nan 8.210 nan 0.000 0.427 143 P HA 0.299 nan 4.420 nan 0.000 0.268 143 P C -0.917 176.411 177.300 0.047 0.000 1.205 143 P CA -0.047 63.072 63.100 0.032 0.000 0.771 143 P CB 0.500 32.220 31.700 0.033 0.000 0.858 144 M N 1.264 120.884 119.600 0.034 0.000 2.591 144 M HA 0.465 4.945 4.480 -0.000 0.000 0.306 144 M C -0.124 176.201 176.300 0.041 0.000 1.190 144 M CA -0.281 55.045 55.300 0.045 0.000 0.889 144 M CB 2.231 34.838 32.600 0.012 0.000 1.728 144 M HN 0.238 nan 8.290 nan 0.000 0.458 145 S N 0.634 116.368 115.700 0.058 0.000 2.732 145 S HA 0.918 5.388 4.470 -0.000 0.000 0.293 145 S C -1.000 173.632 174.600 0.054 0.000 1.159 145 S CA -0.717 57.511 58.200 0.047 0.000 0.847 145 S CB 2.629 65.859 63.200 0.050 0.000 1.169 145 S HN 0.591 nan 8.310 nan 0.000 0.501 146 V N -0.430 119.510 119.914 0.044 0.000 3.114 146 V HA 0.821 4.941 4.120 -0.000 0.000 0.308 146 V C -1.408 174.719 176.094 0.055 0.000 1.168 146 V CA -0.882 61.448 62.300 0.050 0.000 1.015 146 V CB 1.705 33.543 31.823 0.025 0.000 1.050 146 V HN 0.818 nan 8.190 nan 0.000 0.433 147 L N 3.717 124.990 121.223 0.084 0.000 2.404 147 L HA 0.804 5.144 4.340 -0.000 0.000 0.272 147 L C -1.192 175.750 176.870 0.120 0.000 0.980 147 L CA -0.344 54.560 54.840 0.106 0.000 0.836 147 L CB 1.670 43.828 42.059 0.164 0.000 1.238 147 L HN 0.787 nan 8.230 nan 0.000 0.408 148 M N 4.657 124.293 119.600 0.060 0.000 2.271 148 M HA 0.732 5.212 4.480 -0.000 0.000 0.285 148 M C -0.268 176.027 176.300 -0.008 0.000 1.059 148 M CA -0.463 54.853 55.300 0.027 0.000 0.940 148 M CB 1.385 33.980 32.600 -0.010 0.000 1.636 148 M HN 0.709 nan 8.290 nan 0.000 0.460 149 G N 1.417 110.204 108.800 -0.021 0.000 2.495 149 G HA2 0.650 4.610 3.960 -0.000 0.000 0.294 149 G HA3 0.650 4.610 3.960 -0.000 0.000 0.294 149 G C -1.595 173.264 174.900 -0.069 0.000 1.397 149 G CA -0.477 44.594 45.100 -0.047 0.000 0.790 149 G HN 0.769 nan 8.290 nan 0.000 0.486 150 A N 0.829 123.613 122.820 -0.060 0.000 2.785 150 A HA 0.477 4.797 4.320 -0.000 0.000 0.294 150 A C 0.054 177.592 177.584 -0.076 0.000 1.597 150 A CA -0.204 51.797 52.037 -0.061 0.000 1.283 150 A CB -0.627 18.355 19.000 -0.029 0.000 1.088 150 A HN 0.448 nan 8.150 nan 0.000 0.568 151 N N 2.995 121.597 118.700 -0.164 0.000 2.723 151 N HA 0.167 4.907 4.740 -0.000 0.000 0.290 151 N C -0.525 174.756 175.510 -0.382 0.000 1.882 151 N CA -0.404 52.507 53.050 -0.231 0.000 0.851 151 N CB 0.578 38.879 38.487 -0.309 0.000 1.234 151 N HN 0.474 nan 8.380 nan 0.000 0.491 152 I N 1.307 121.759 120.570 -0.196 0.000 2.845 152 I HA -0.098 4.072 4.170 -0.000 0.000 0.290 152 I C 1.898 177.947 176.117 -0.114 0.000 1.202 152 I CA 0.241 61.450 61.300 -0.153 0.000 1.406 152 I CB -0.150 37.818 38.000 -0.054 0.000 1.383 152 I HN 0.258 nan 8.210 nan 0.000 0.549 153 A N 6.285 129.039 122.820 -0.109 0.000 1.873 153 A HA -0.253 4.067 4.320 -0.000 0.000 0.218 153 A C 2.362 180.003 177.584 0.095 0.000 1.193 153 A CA 2.517 54.616 52.037 0.103 0.000 0.629 153 A CB -0.832 18.304 19.000 0.227 0.000 0.826 153 A HN 0.852 nan 8.150 nan 0.000 0.447 154 S N -0.177 115.568 115.700 0.075 0.000 2.387 154 S HA -0.273 4.197 4.470 -0.000 0.000 0.230 154 S C 1.701 176.347 174.600 0.076 0.000 1.035 154 S CA 1.776 60.032 58.200 0.094 0.000 1.014 154 S CB -0.560 62.697 63.200 0.094 0.000 0.836 154 S HN 0.698 nan 8.310 nan 0.000 0.466 155 E N 0.535 120.767 120.200 0.053 0.000 2.112 155 E HA -0.003 4.347 4.350 -0.000 0.000 0.190 155 E C 2.153 178.774 176.600 0.036 0.000 0.979 155 E CA 1.004 57.434 56.400 0.050 0.000 0.814 155 E CB -0.210 29.516 29.700 0.043 0.000 0.762 155 E HN 0.420 nan 8.360 nan 0.000 0.460 156 V N 1.280 121.218 119.914 0.040 0.000 2.407 156 V HA -0.247 3.873 4.120 -0.000 0.000 0.248 156 V C 2.241 178.291 176.094 -0.073 0.000 1.055 156 V CA 1.808 64.124 62.300 0.026 0.000 1.049 156 V CB -0.565 31.337 31.823 0.132 0.000 0.662 156 V HN 0.302 nan 8.190 nan 0.000 0.455 157 A N -0.730 122.016 122.820 -0.123 0.000 2.066 157 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 157 A C 1.761 179.118 177.584 -0.378 0.000 1.157 157 A CA 1.416 53.227 52.037 -0.378 0.000 0.670 157 A CB -0.339 18.299 19.000 -0.603 0.000 0.804 157 A HN 0.499 nan 8.150 nan 0.000 0.453 158 D N -0.291 120.055 120.400 -0.091 0.000 2.328 158 D HA 0.117 4.757 4.640 -0.000 0.000 0.226 158 D C -0.011 176.319 176.300 0.050 0.000 1.066 158 D CA 0.213 54.258 54.000 0.074 0.000 0.861 158 D CB -0.174 40.704 40.800 0.130 0.000 0.912 158 D HN 0.563 nan 8.370 nan 0.000 0.521 159 E N -0.067 120.137 120.200 0.007 0.000 2.791 159 E HA -0.218 4.132 4.350 -0.000 0.000 0.271 159 E C -0.381 176.265 176.600 0.078 0.000 1.044 159 E CA 0.568 56.988 56.400 0.033 0.000 0.814 159 E CB -0.963 28.761 29.700 0.039 0.000 1.400 159 E HN 0.344 nan 8.360 nan 0.000 0.423 160 K N 0.445 120.894 120.400 0.081 0.000 2.276 160 K HA 0.206 4.526 4.320 -0.000 0.000 0.283 160 K C 0.165 176.846 176.600 0.136 0.000 1.044 160 K CA -0.556 55.800 56.287 0.115 0.000 0.944 160 K CB 0.469 33.026 32.500 0.095 0.000 1.012 160 K HN 0.018 nan 8.250 nan 0.000 0.472 161 F N 4.065 124.054 119.950 0.066 0.000 2.623 161 F HA -0.104 4.423 4.527 -0.000 0.000 0.386 161 F C 0.471 176.317 175.800 0.078 0.000 1.068 161 F CA 0.313 58.356 58.000 0.072 0.000 1.265 161 F CB 0.123 39.151 39.000 0.047 0.000 1.026 161 F HN 0.701 nan 8.300 nan 0.000 0.568 162 C N 3.591 122.357 119.300 -0.890 0.000 3.295 162 C HA 0.792 5.252 4.460 -0.000 0.000 0.341 162 C C -1.206 173.381 174.990 -0.673 0.000 1.418 162 C CA -1.061 57.630 59.018 -0.546 0.000 1.240 162 C CB 1.415 29.082 27.740 -0.121 0.000 1.562 162 C HN 0.857 nan 8.230 nan 0.000 0.457 163 E N -0.145 119.825 120.200 -0.384 0.000 2.393 163 E HA 0.818 5.168 4.350 -0.000 0.000 0.265 163 E C -0.957 175.435 176.600 -0.346 0.000 0.941 163 E CA -0.532 55.642 56.400 -0.377 0.000 0.801 163 E CB 2.176 31.755 29.700 -0.203 0.000 1.313 163 E HN 0.871 nan 8.360 nan 0.000 0.435 164 T N -0.283 114.043 114.554 -0.380 0.000 2.802 164 T HA 0.378 4.728 4.350 -0.000 0.000 0.311 164 T C -1.576 173.013 174.700 -0.184 0.000 1.405 164 T CA -0.502 61.434 62.100 -0.274 0.000 1.016 164 T CB 1.894 70.544 68.868 -0.364 0.000 1.352 164 T HN 0.393 nan 8.240 nan 0.000 0.498 165 T N 2.838 117.333 114.554 -0.097 0.000 2.807 165 T HA 0.641 4.991 4.350 -0.000 0.000 0.279 165 T C -0.465 174.214 174.700 -0.035 0.000 0.993 165 T CA -0.436 61.624 62.100 -0.065 0.000 0.970 165 T CB 0.594 69.430 68.868 -0.053 0.000 0.950 165 T HN 0.434 nan 8.240 nan 0.000 0.441 166 I N 2.507 123.060 120.570 -0.029 0.000 2.339 166 I HA 0.452 4.622 4.170 -0.000 0.000 0.290 166 I C 0.747 176.862 176.117 -0.003 0.000 0.994 166 I CA -0.681 60.617 61.300 -0.003 0.000 1.191 166 I CB 1.447 39.449 38.000 0.004 0.000 1.343 166 I HN 0.728 nan 8.210 nan 0.000 0.458 167 G N 5.521 114.322 108.800 0.002 0.000 2.356 167 G HA2 0.451 4.411 3.960 -0.000 0.000 0.312 167 G HA3 0.451 4.411 3.960 -0.000 0.000 0.312 167 G C -1.130 173.775 174.900 0.010 0.000 1.096 167 G CA -0.214 44.885 45.100 -0.002 0.000 0.950 167 G HN 0.654 nan 8.290 nan 0.000 0.428 168 C N 3.675 122.981 119.300 0.010 0.000 2.551 168 C HA 0.514 4.974 4.460 -0.000 0.000 0.332 168 C C 1.242 176.240 174.990 0.014 0.000 1.139 168 C CA -0.816 58.212 59.018 0.017 0.000 1.328 168 C CB 1.087 28.841 27.740 0.024 0.000 1.903 168 C HN 0.897 nan 8.230 nan 0.000 0.459 169 K N 1.529 121.937 120.400 0.014 0.000 2.103 169 K HA -0.042 4.278 4.320 -0.000 0.000 0.204 169 K C 0.205 176.813 176.600 0.014 0.000 1.052 169 K CA 1.018 57.312 56.287 0.012 0.000 0.945 169 K CB -0.002 32.504 32.500 0.011 0.000 0.722 169 K HN 0.701 nan 8.250 nan 0.000 0.443 170 D N 0.836 121.246 120.400 0.017 0.000 2.325 170 D HA 0.059 4.699 4.640 -0.000 0.000 0.251 170 D C -1.961 174.351 176.300 0.020 0.000 1.196 170 D CA -2.193 51.818 54.000 0.018 0.000 0.866 170 D CB 1.533 42.346 40.800 0.021 0.000 1.101 170 D HN -0.191 nan 8.370 nan 0.000 0.476 171 P HA -0.147 nan 4.420 nan 0.000 0.214 171 P C 0.968 178.281 177.300 0.021 0.000 1.163 171 P CA 1.494 64.605 63.100 0.017 0.000 0.883 171 P CB 0.119 31.827 31.700 0.014 0.000 0.788 172 A N -0.174 122.658 122.820 0.020 0.000 1.873 172 A HA -0.306 4.014 4.320 -0.000 0.000 0.218 172 A C 2.441 180.044 177.584 0.032 0.000 1.193 172 A CA 2.357 54.407 52.037 0.021 0.000 0.629 172 A CB -1.688 17.322 19.000 0.016 0.000 0.826 172 A HN 0.173 nan 8.150 nan 0.000 0.447 173 Q N -0.165 119.655 119.800 0.034 0.000 2.170 173 Q HA -0.012 4.328 4.340 -0.000 0.000 0.203 173 Q C 1.835 177.865 176.000 0.051 0.000 0.976 173 Q CA 1.986 57.816 55.803 0.047 0.000 0.858 173 Q CB -0.853 27.911 28.738 0.043 0.000 0.907 173 Q HN 0.518 nan 8.270 nan 0.000 0.433 174 G N -0.168 108.656 108.800 0.040 0.000 2.402 174 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.216 174 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.216 174 G C 1.389 176.316 174.900 0.044 0.000 1.162 174 G CA 0.807 45.929 45.100 0.037 0.000 0.777 174 G HN 0.401 nan 8.290 nan 0.000 0.539 175 Q N -0.014 119.812 119.800 0.044 0.000 2.119 175 Q HA 0.033 4.373 4.340 -0.000 0.000 0.201 175 Q C 2.318 178.366 176.000 0.080 0.000 0.972 175 Q CA 0.738 56.571 55.803 0.049 0.000 0.847 175 Q CB -0.543 28.217 28.738 0.036 0.000 0.903 175 Q HN 0.358 nan 8.270 nan 0.000 0.433 176 L N -0.157 121.121 121.223 0.092 0.000 2.017 176 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 176 L C 2.017 179.022 176.870 0.224 0.000 1.073 176 L CA 1.644 56.581 54.840 0.161 0.000 0.745 176 L CB -0.789 41.350 42.059 0.133 0.000 0.894 176 L HN 0.390 nan 8.230 nan 0.000 0.432 177 L N -0.077 121.224 121.223 0.130 0.000 2.131 177 L HA -0.242 4.098 4.340 -0.000 0.000 0.210 177 L C 2.642 179.550 176.870 0.064 0.000 1.092 177 L CA 1.296 56.185 54.840 0.081 0.000 0.759 177 L CB -0.449 41.642 42.059 0.054 0.000 0.903 177 L HN 0.311 nan 8.230 nan 0.000 0.435 178 K N 0.562 121.006 120.400 0.074 0.000 2.097 178 K HA -0.188 4.132 4.320 -0.000 0.000 0.205 178 K C 1.864 178.515 176.600 0.086 0.000 1.050 178 K CA 1.330 57.652 56.287 0.059 0.000 0.938 178 K CB 0.102 32.628 32.500 0.044 0.000 0.718 178 K HN 0.292 nan 8.250 nan 0.000 0.442 179 E N 0.361 120.647 120.200 0.143 0.000 2.150 179 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 179 E C 1.841 178.567 176.600 0.210 0.000 0.985 179 E CA 0.872 57.395 56.400 0.205 0.000 0.814 179 E CB 0.024 29.885 29.700 0.267 0.000 0.752 179 E HN 0.204 nan 8.360 nan 0.000 0.466 180 L N 0.060 121.324 121.223 0.068 0.000 2.179 180 L HA -0.050 4.290 4.340 -0.000 0.000 0.208 180 L C 1.780 178.530 176.870 -0.199 0.000 1.096 180 L CA 1.342 55.943 54.840 -0.399 0.000 0.779 180 L CB 0.138 41.706 42.059 -0.820 0.000 0.922 180 L HN 0.106 nan 8.230 nan 0.000 0.443 181 M N -1.299 118.274 119.600 -0.044 0.000 2.545 181 M HA 0.121 4.601 4.480 -0.000 0.000 0.264 181 M C 0.961 177.385 176.300 0.207 0.000 1.155 181 M CA 0.332 55.670 55.300 0.063 0.000 1.162 181 M CB -0.688 31.986 32.600 0.124 0.000 1.330 181 M HN 0.298 nan 8.290 nan 0.000 0.479 182 Q N 1.410 121.293 119.800 0.140 0.000 2.395 182 Q HA 0.102 4.442 4.340 -0.000 0.000 0.271 182 Q C -0.966 175.128 176.000 0.157 0.000 1.026 182 Q CA 0.822 56.714 55.803 0.148 0.000 0.900 182 Q CB 0.838 29.620 28.738 0.074 0.000 1.266 182 Q HN 0.102 nan 8.270 nan 0.000 0.430 183 T N 3.681 118.346 114.554 0.185 0.000 2.883 183 T HA 0.294 4.644 4.350 -0.000 0.000 0.301 183 T C -2.300 172.483 174.700 0.137 0.000 1.158 183 T CA -1.212 60.977 62.100 0.148 0.000 1.007 183 T CB 1.676 70.639 68.868 0.158 0.000 1.186 183 T HN 0.436 nan 8.240 nan 0.000 0.499 184 P HA 0.028 nan 4.420 nan 0.000 0.223 184 P C 0.337 177.755 177.300 0.197 0.000 1.144 184 P CA 1.129 64.311 63.100 0.136 0.000 0.783 184 P CB 0.122 31.886 31.700 0.107 0.000 0.771 185 N N -3.110 115.695 118.700 0.176 0.000 2.159 185 N HA 0.137 4.877 4.740 -0.000 0.000 0.217 185 N C -0.542 174.991 175.510 0.038 0.000 1.223 185 N CA -0.205 52.950 53.050 0.175 0.000 0.896 185 N CB 0.320 38.909 38.487 0.170 0.000 1.064 185 N HN -0.038 nan 8.380 nan 0.000 0.518 186 F N 2.611 122.500 119.950 -0.103 0.000 2.453 186 F HA 0.413 4.940 4.527 -0.000 0.000 0.358 186 F C -0.721 175.021 175.800 -0.097 0.000 1.129 186 F CA -1.025 56.898 58.000 -0.128 0.000 1.200 186 F CB 0.186 39.156 39.000 -0.051 0.000 1.431 186 F HN -0.267 nan 8.300 nan 0.000 0.503 187 R N 5.470 125.775 120.500 -0.326 0.000 2.298 187 R HA 0.463 4.803 4.340 -0.000 0.000 0.310 187 R C -0.442 175.672 176.300 -0.309 0.000 1.068 187 R CA -0.361 55.610 56.100 -0.215 0.000 0.957 187 R CB 0.858 31.116 30.300 -0.070 0.000 1.003 187 R HN 0.584 nan 8.270 nan 0.000 0.454 188 I N 1.367 121.814 120.570 -0.205 0.000 2.460 188 I HA 0.298 4.468 4.170 -0.000 0.000 0.298 188 I C 0.106 176.170 176.117 -0.089 0.000 0.989 188 I CA -0.505 60.684 61.300 -0.185 0.000 1.173 188 I CB 2.204 40.117 38.000 -0.145 0.000 1.338 188 I HN 0.329 nan 8.210 nan 0.000 0.456 189 T N 4.859 119.364 114.554 -0.080 0.000 2.840 189 T HA 0.411 4.761 4.350 -0.000 0.000 0.287 189 T C -0.409 174.271 174.700 -0.032 0.000 0.991 189 T CA -0.424 61.652 62.100 -0.040 0.000 0.964 189 T CB 1.723 70.572 68.868 -0.033 0.000 0.954 189 T HN 0.161 nan 8.240 nan 0.000 0.438 190 V N 4.586 124.491 119.914 -0.015 0.000 2.439 190 V HA 0.728 4.848 4.120 -0.000 0.000 0.282 190 V C 0.294 176.386 176.094 -0.004 0.000 1.039 190 V CA -0.617 61.679 62.300 -0.007 0.000 0.913 190 V CB 1.180 33.005 31.823 0.004 0.000 0.983 190 V HN 0.776 nan 8.190 nan 0.000 0.460 191 V N 2.603 122.513 119.914 -0.006 0.000 3.040 191 V HA 0.535 4.655 4.120 -0.000 0.000 0.312 191 V C 0.103 176.196 176.094 -0.002 0.000 1.115 191 V CA -0.641 61.656 62.300 -0.004 0.000 0.998 191 V CB 2.188 34.004 31.823 -0.012 0.000 1.042 191 V HN 0.725 nan 8.190 nan 0.000 0.433 192 Q N 0.018 119.819 119.800 0.001 0.000 2.319 192 Q HA 0.204 4.544 4.340 -0.000 0.000 0.202 192 Q C 0.544 176.544 176.000 -0.000 0.000 0.896 192 Q CA 0.273 56.077 55.803 0.003 0.000 0.942 192 Q CB 0.665 29.407 28.738 0.007 0.000 1.083 192 Q HN 0.914 nan 8.270 nan 0.000 0.510 193 E N 1.368 121.565 120.200 -0.006 0.000 2.515 193 E HA 0.026 4.376 4.350 -0.000 0.000 0.315 193 E C 0.833 177.420 176.600 -0.022 0.000 1.523 193 E CA -0.338 56.056 56.400 -0.010 0.000 1.704 193 E CB -0.034 29.658 29.700 -0.012 0.000 1.395 193 E HN 0.065 nan 8.360 nan 0.000 0.490 194 V N 1.696 121.602 119.914 -0.013 0.000 2.223 194 V HA -0.412 3.708 4.120 -0.000 0.000 0.253 194 V C 1.529 177.610 176.094 -0.022 0.000 1.061 194 V CA 2.370 64.661 62.300 -0.014 0.000 1.035 194 V CB -0.534 31.286 31.823 -0.004 0.000 0.653 194 V HN 0.536 nan 8.190 nan 0.000 0.454 195 D N -0.204 120.189 120.400 -0.013 0.000 2.154 195 D HA -0.197 4.443 4.640 -0.000 0.000 0.190 195 D C 2.259 178.546 176.300 -0.022 0.000 1.003 195 D CA 2.242 56.237 54.000 -0.008 0.000 0.849 195 D CB -0.590 40.215 40.800 0.008 0.000 0.942 195 D HN 0.510 nan 8.370 nan 0.000 0.446 196 T N -0.258 114.270 114.554 -0.043 0.000 2.788 196 T HA -0.092 4.258 4.350 -0.000 0.000 0.268 196 T C 2.167 176.752 174.700 -0.192 0.000 1.044 196 T CA 0.773 62.804 62.100 -0.114 0.000 1.139 196 T CB -0.348 68.436 68.868 -0.141 0.000 0.867 196 T HN -0.018 nan 8.240 nan 0.000 0.454 197 V N 1.361 121.192 119.914 -0.138 0.000 2.343 197 V HA -0.170 3.950 4.120 -0.000 0.000 0.247 197 V C 2.506 178.545 176.094 -0.092 0.000 1.051 197 V CA 1.856 64.079 62.300 -0.127 0.000 1.036 197 V CB -0.523 31.254 31.823 -0.076 0.000 0.654 197 V HN 0.540 nan 8.190 nan 0.000 0.451 198 E N -0.333 119.831 120.200 -0.061 0.000 2.107 198 E HA -0.214 4.136 4.350 -0.000 0.000 0.191 198 E C 2.097 178.671 176.600 -0.045 0.000 0.982 198 E CA 1.100 57.474 56.400 -0.044 0.000 0.809 198 E CB -0.071 29.610 29.700 -0.032 0.000 0.756 198 E HN 0.498 nan 8.360 nan 0.000 0.459 199 I N 0.356 120.906 120.570 -0.034 0.000 2.493 199 I HA -0.222 3.948 4.170 -0.000 0.000 0.254 199 I C 1.881 177.992 176.117 -0.011 0.000 1.160 199 I CA 0.764 62.068 61.300 0.007 0.000 1.445 199 I CB -0.185 37.870 38.000 0.092 0.000 1.086 199 I HN 0.296 nan 8.210 nan 0.000 0.433 200 C N 0.353 119.610 119.300 -0.072 0.000 2.446 200 C HA -0.031 4.429 4.460 -0.000 0.000 0.277 200 C C 2.879 177.847 174.990 -0.036 0.000 1.275 200 C CA 0.900 59.883 59.018 -0.059 0.000 1.727 200 C CB -1.908 25.733 27.740 -0.165 0.000 2.010 200 C HN 0.654 nan 8.230 nan 0.000 0.486 201 G N 0.381 109.149 108.800 -0.054 0.000 2.418 201 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.217 201 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.217 201 G C 1.868 176.729 174.900 -0.065 0.000 1.158 201 G CA 1.130 46.198 45.100 -0.054 0.000 0.771 201 G HN 0.610 nan 8.290 nan 0.000 0.545 202 A N 0.801 123.577 122.820 -0.073 0.000 1.845 202 A HA 0.052 4.372 4.320 -0.000 0.000 0.215 202 A C 2.454 179.950 177.584 -0.146 0.000 1.195 202 A CA 1.487 53.462 52.037 -0.102 0.000 0.616 202 A CB -0.570 18.368 19.000 -0.104 0.000 0.832 202 A HN 0.339 nan 8.150 nan 0.000 0.443 203 L N -0.160 120.968 121.223 -0.158 0.000 2.083 203 L HA -0.210 4.130 4.340 -0.000 0.000 0.209 203 L C 2.516 179.306 176.870 -0.133 0.000 1.083 203 L CA 1.801 56.493 54.840 -0.247 0.000 0.752 203 L CB -0.594 41.356 42.059 -0.182 0.000 0.899 203 L HN 0.542 nan 8.230 nan 0.000 0.433 204 K N -0.389 119.990 120.400 -0.035 0.000 2.211 204 K HA -0.152 4.168 4.320 -0.000 0.000 0.204 204 K C 1.572 178.150 176.600 -0.037 0.000 1.047 204 K CA 1.418 57.708 56.287 0.006 0.000 0.935 204 K CB -0.599 31.912 32.500 0.018 0.000 0.728 204 K HN 0.191 nan 8.250 nan 0.000 0.452 205 N N 0.599 119.251 118.700 -0.080 0.000 2.309 205 N HA -0.069 4.671 4.740 -0.000 0.000 0.182 205 N C 1.564 177.005 175.510 -0.116 0.000 1.018 205 N CA 1.291 54.283 53.050 -0.097 0.000 0.876 205 N CB -0.080 38.347 38.487 -0.099 0.000 0.972 205 N HN 0.116 nan 8.380 nan 0.000 0.434 206 V N 0.737 120.572 119.914 -0.131 0.000 2.427 206 V HA -0.125 3.995 4.120 -0.000 0.000 0.248 206 V C 2.377 178.463 176.094 -0.012 0.000 1.051 206 V CA 0.995 63.224 62.300 -0.119 0.000 1.048 206 V CB -0.352 31.304 31.823 -0.279 0.000 0.666 206 V HN 0.044 nan 8.190 nan 0.000 0.456 207 V N 0.421 120.364 119.914 0.048 0.000 2.453 207 V HA -0.161 3.959 4.120 -0.000 0.000 0.247 207 V C 2.703 178.780 176.094 -0.029 0.000 1.048 207 V CA 1.724 64.085 62.300 0.101 0.000 1.049 207 V CB -1.096 30.811 31.823 0.140 0.000 0.672 207 V HN 0.532 nan 8.190 nan 0.000 0.457 208 A N -0.013 122.759 122.820 -0.080 0.000 1.933 208 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 208 A C 2.384 179.811 177.584 -0.262 0.000 1.175 208 A CA 1.918 53.871 52.037 -0.140 0.000 0.628 208 A CB -0.631 18.299 19.000 -0.116 0.000 0.814 208 A HN 0.339 nan 8.150 nan 0.000 0.444 209 V N -0.161 119.555 119.914 -0.330 0.000 2.407 209 V HA -0.179 3.941 4.120 -0.000 0.000 0.248 209 V C 2.752 178.251 176.094 -0.992 0.000 1.055 209 V CA 1.913 63.843 62.300 -0.616 0.000 1.049 209 V CB -1.274 30.206 31.823 -0.571 0.000 0.662 209 V HN 0.617 nan 8.190 nan 0.000 0.455 210 G N -0.602 107.835 108.800 -0.605 0.000 2.422 210 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.218 210 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.218 210 G C 1.739 176.364 174.900 -0.458 0.000 1.140 210 G CA 0.915 45.644 45.100 -0.617 0.000 0.775 210 G HN 0.592 nan 8.290 nan 0.000 0.545 211 A N 0.932 123.594 122.820 -0.262 0.000 1.898 211 A HA 0.201 4.521 4.320 -0.000 0.000 0.216 211 A C 2.688 180.164 177.584 -0.178 0.000 1.181 211 A CA 1.942 53.879 52.037 -0.167 0.000 0.620 211 A CB -0.980 17.919 19.000 -0.168 0.000 0.819 211 A HN 0.472 nan 8.150 nan 0.000 0.442 212 G N -1.161 107.482 108.800 -0.261 0.000 2.422 212 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.218 212 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.218 212 G C 1.482 176.354 174.900 -0.046 0.000 1.146 212 G CA 0.942 45.934 45.100 -0.180 0.000 0.769 212 G HN 0.520 nan 8.290 nan 0.000 0.547 213 F N 0.459 120.288 119.950 -0.201 0.000 2.095 213 F HA -0.174 4.353 4.527 0.000 0.000 0.298 213 F C 3.054 178.806 175.800 -0.080 0.000 1.104 213 F CA 0.657 58.537 58.000 -0.201 0.000 1.232 213 F CB -0.286 38.410 39.000 -0.507 0.000 0.987 213 F HN 0.160 nan 8.300 nan 0.000 0.475 214 C N -0.033 119.356 119.300 0.148 0.000 2.422 214 C HA -0.172 4.288 4.460 -0.000 0.000 0.279 214 C C 2.307 177.456 174.990 0.265 0.000 1.305 214 C CA 0.749 59.958 59.018 0.319 0.000 1.757 214 C CB -0.941 26.966 27.740 0.279 0.000 1.962 214 C HN 0.452 nan 8.230 nan 0.000 0.499 215 D N 0.579 121.048 120.400 0.115 0.000 2.144 215 D HA -0.044 4.596 4.640 -0.000 0.000 0.200 215 D C 2.309 178.630 176.300 0.035 0.000 0.978 215 D CA 1.648 55.684 54.000 0.060 0.000 0.833 215 D CB -0.676 40.128 40.800 0.006 0.000 0.961 215 D HN 0.563 nan 8.370 nan 0.000 0.470 216 G N -0.050 108.785 108.800 0.059 0.000 2.598 216 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.215 216 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.215 216 G C 1.441 176.334 174.900 -0.012 0.000 1.131 216 G CA 0.003 45.125 45.100 0.037 0.000 0.785 216 G HN 0.256 nan 8.290 nan 0.000 0.539 217 L N -0.276 120.935 121.223 -0.021 0.000 2.607 217 L HA 0.302 4.642 4.340 -0.000 0.000 0.228 217 L C 1.816 178.418 176.870 -0.448 0.000 1.123 217 L CA 0.455 55.203 54.840 -0.153 0.000 0.890 217 L CB 0.385 42.454 42.059 0.016 0.000 1.103 217 L HN 0.306 nan 8.230 nan 0.000 0.468 218 G N -0.278 108.333 108.800 -0.315 0.000 2.131 218 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.223 218 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.223 218 G C 0.072 174.759 174.900 -0.355 0.000 0.990 218 G CA -0.460 44.444 45.100 -0.326 0.000 0.671 218 G HN 0.176 nan 8.290 nan 0.000 0.521 219 F N 0.230 120.198 119.950 0.030 0.000 2.380 219 F HA 0.635 5.162 4.527 -0.000 0.000 0.321 219 F C 1.478 177.293 175.800 0.025 0.000 1.103 219 F CA 0.078 58.097 58.000 0.032 0.000 1.067 219 F CB 1.188 40.215 39.000 0.044 0.000 1.265 219 F HN 0.154 nan 8.300 nan 0.000 0.517 220 G N -0.134 108.826 108.800 0.268 0.000 2.940 220 G HA2 0.120 4.080 3.960 -0.000 0.000 0.164 220 G HA3 0.120 4.080 3.960 -0.000 0.000 0.164 220 G C 0.224 175.203 174.900 0.132 0.000 1.326 220 G CA -0.328 44.867 45.100 0.158 0.000 1.020 220 G HN 0.538 nan 8.290 nan 0.000 0.586 221 D N 0.284 120.764 120.400 0.133 0.000 2.117 221 D HA -0.112 4.528 4.640 -0.000 0.000 0.198 221 D C 2.161 178.524 176.300 0.105 0.000 0.982 221 D CA 0.825 54.916 54.000 0.152 0.000 0.828 221 D CB -0.039 40.869 40.800 0.180 0.000 0.967 221 D HN 0.174 nan 8.370 nan 0.000 0.464 222 N N 0.432 119.178 118.700 0.077 0.000 2.205 222 N HA -0.100 4.640 4.740 -0.000 0.000 0.186 222 N C 1.774 177.289 175.510 0.007 0.000 1.015 222 N CA 1.010 54.084 53.050 0.041 0.000 0.862 222 N CB -0.559 37.945 38.487 0.029 0.000 0.986 222 N HN 0.181 nan 8.380 nan 0.000 0.429 223 T N 0.706 115.261 114.554 0.000 0.000 2.812 223 T HA -0.055 4.295 4.350 -0.000 0.000 0.264 223 T C 1.887 176.573 174.700 -0.023 0.000 1.042 223 T CA 0.889 62.951 62.100 -0.064 0.000 1.140 223 T CB 0.119 68.906 68.868 -0.135 0.000 0.870 223 T HN 0.293 nan 8.240 nan 0.000 0.445 224 K N 1.206 121.607 120.400 0.000 0.000 2.057 224 K HA 0.020 4.340 4.320 -0.000 0.000 0.206 224 K C 2.482 179.078 176.600 -0.007 0.000 1.050 224 K CA 1.098 57.359 56.287 -0.043 0.000 0.935 224 K CB -0.307 32.090 32.500 -0.171 0.000 0.715 224 K HN 0.247 nan 8.250 nan 0.000 0.439 225 A N 1.146 123.989 122.820 0.038 0.000 1.883 225 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 225 A C 2.359 179.950 177.584 0.010 0.000 1.186 225 A CA 2.038 54.106 52.037 0.052 0.000 0.624 225 A CB -0.976 18.061 19.000 0.061 0.000 0.822 225 A HN 0.489 nan 8.150 nan 0.000 0.444 226 A N -0.759 122.051 122.820 -0.017 0.000 1.969 226 A HA 0.050 4.370 4.320 -0.000 0.000 0.218 226 A C 2.204 179.753 177.584 -0.058 0.000 1.169 226 A CA 1.667 53.673 52.037 -0.053 0.000 0.635 226 A CB -0.807 18.146 19.000 -0.077 0.000 0.810 226 A HN 0.388 nan 8.150 nan 0.000 0.445 227 V N 0.202 120.105 119.914 -0.019 0.000 2.343 227 V HA -0.261 3.859 4.120 -0.000 0.000 0.247 227 V C 2.392 178.495 176.094 0.015 0.000 1.051 227 V CA 2.022 64.336 62.300 0.024 0.000 1.036 227 V CB -0.642 31.228 31.823 0.078 0.000 0.654 227 V HN 0.583 nan 8.190 nan 0.000 0.451 228 I N -0.449 120.129 120.570 0.014 0.000 2.252 228 I HA -0.215 3.955 4.170 -0.000 0.000 0.245 228 I C 2.747 178.873 176.117 0.016 0.000 1.102 228 I CA 1.568 62.886 61.300 0.031 0.000 1.385 228 I CB -0.430 37.600 38.000 0.051 0.000 1.064 228 I HN 0.212 nan 8.210 nan 0.000 0.414 229 R N 1.365 121.856 120.500 -0.014 0.000 2.066 229 R HA -0.131 4.209 4.340 -0.000 0.000 0.232 229 R C 2.305 178.546 176.300 -0.098 0.000 1.131 229 R CA 1.396 57.472 56.100 -0.041 0.000 0.955 229 R CB -0.151 30.118 30.300 -0.051 0.000 0.851 229 R HN 0.322 nan 8.270 nan 0.000 0.432 230 L N -0.411 120.711 121.223 -0.170 0.000 2.217 230 L HA -0.001 4.339 4.340 -0.000 0.000 0.211 230 L C 2.507 179.235 176.870 -0.236 0.000 1.107 230 L CA 1.021 55.656 54.840 -0.341 0.000 0.783 230 L CB -0.506 41.228 42.059 -0.542 0.000 0.919 230 L HN 0.414 nan 8.230 nan 0.000 0.442 231 G N 0.315 109.061 108.800 -0.089 0.000 2.402 231 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.216 231 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.216 231 G C 1.547 176.493 174.900 0.075 0.000 1.162 231 G CA 0.484 45.598 45.100 0.024 0.000 0.777 231 G HN 0.190 nan 8.290 nan 0.000 0.539 232 L N 0.564 121.821 121.223 0.056 0.000 2.046 232 L HA 0.054 4.394 4.340 -0.000 0.000 0.208 232 L C 2.716 179.590 176.870 0.007 0.000 1.077 232 L CA 2.153 57.035 54.840 0.070 0.000 0.747 232 L CB -0.465 41.620 42.059 0.044 0.000 0.896 232 L HN 0.326 nan 8.230 nan 0.000 0.432 233 M N -0.910 118.670 119.600 -0.032 0.000 2.080 233 M HA -0.265 4.215 4.480 -0.000 0.000 0.260 233 M C 2.013 178.341 176.300 0.047 0.000 1.068 233 M CA 2.077 57.362 55.300 -0.025 0.000 1.109 233 M CB -0.193 32.380 32.600 -0.045 0.000 1.342 233 M HN 0.365 nan 8.290 nan 0.000 0.405 234 E N -0.201 120.019 120.200 0.033 0.000 2.208 234 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 234 E C 1.959 178.788 176.600 0.380 0.000 0.988 234 E CA 1.353 57.812 56.400 0.099 0.000 0.828 234 E CB -0.140 29.274 29.700 -0.477 0.000 0.763 234 E HN 0.623 nan 8.360 nan 0.000 0.478 235 M N 0.414 120.246 119.600 0.387 0.000 2.077 235 M HA -0.152 4.328 4.480 -0.000 0.000 0.261 235 M C 2.333 178.897 176.300 0.440 0.000 1.070 235 M CA 1.461 57.085 55.300 0.540 0.000 1.125 235 M CB -0.214 32.676 32.600 0.484 0.000 1.339 235 M HN 0.093 nan 8.290 nan 0.000 0.409 236 I N 0.095 120.688 120.570 0.040 0.000 2.127 236 I HA -0.297 3.873 4.170 -0.000 0.000 0.241 236 I C 2.707 178.909 176.117 0.143 0.000 1.075 236 I CA 1.409 62.569 61.300 -0.233 0.000 1.334 236 I CB -0.721 36.926 38.000 -0.588 0.000 1.040 236 I HN 0.290 nan 8.210 nan 0.000 0.405 237 A N 0.544 123.490 122.820 0.209 0.000 1.948 237 A HA -0.285 4.035 4.320 -0.000 0.000 0.220 237 A C 2.251 180.131 177.584 0.493 0.000 1.177 237 A CA 1.751 53.969 52.037 0.301 0.000 0.636 237 A CB -1.032 18.146 19.000 0.297 0.000 0.815 237 A HN 0.476 nan 8.150 nan 0.000 0.449 238 F N 0.603 120.856 119.950 0.506 0.000 2.146 238 F HA 0.026 4.553 4.527 -0.000 0.000 0.298 238 F C 2.538 178.574 175.800 0.393 0.000 1.096 238 F CA 1.149 59.403 58.000 0.423 0.000 1.275 238 F CB -0.374 38.731 39.000 0.176 0.000 1.008 238 F HN 0.251 nan 8.300 nan 0.000 0.480 239 A N 0.392 123.497 122.820 0.475 0.000 1.877 239 A HA -0.209 4.111 4.320 -0.000 0.000 0.216 239 A C 2.231 179.929 177.584 0.190 0.000 1.186 239 A CA 1.889 54.137 52.037 0.353 0.000 0.620 239 A CB -0.737 18.574 19.000 0.518 0.000 0.822 239 A HN 0.429 nan 8.150 nan 0.000 0.443 240 K N -1.094 119.418 120.400 0.186 0.000 2.152 240 K HA -0.109 4.211 4.320 -0.000 0.000 0.206 240 K C 1.828 178.424 176.600 -0.007 0.000 1.048 240 K CA 1.357 57.700 56.287 0.093 0.000 0.933 240 K CB -0.258 32.293 32.500 0.085 0.000 0.721 240 K HN 0.398 nan 8.250 nan 0.000 0.447 241 L N -0.629 120.560 121.223 -0.057 0.000 2.162 241 L HA 0.031 4.371 4.340 -0.000 0.000 0.205 241 L C 1.356 177.893 176.870 -0.555 0.000 1.086 241 L CA 1.575 56.236 54.840 -0.298 0.000 0.778 241 L CB 0.057 41.916 42.059 -0.334 0.000 0.928 241 L HN 0.005 nan 8.230 nan 0.000 0.446 242 F N -1.916 117.848 119.950 -0.310 0.000 2.720 242 F HA 0.219 4.746 4.527 -0.000 0.000 0.301 242 F C 1.272 176.975 175.800 -0.161 0.000 1.103 242 F CA -0.561 57.250 58.000 -0.315 0.000 1.291 242 F CB -0.379 38.238 39.000 -0.637 0.000 1.086 242 F HN -0.121 nan 8.300 nan 0.000 0.592 243 C N 0.809 120.133 119.300 0.040 0.000 2.539 243 C HA 0.423 4.883 4.460 -0.000 0.000 0.392 243 C C 0.875 175.878 174.990 0.021 0.000 1.269 243 C CA -0.682 58.367 59.018 0.052 0.000 2.250 243 C CB 0.325 28.109 27.740 0.075 0.000 2.584 243 C HN 0.176 nan 8.230 nan 0.000 0.589 244 S N 1.799 117.512 115.700 0.021 0.000 2.545 244 S HA 0.602 5.072 4.470 -0.000 0.000 0.275 244 S C 0.541 175.148 174.600 0.011 0.000 1.299 244 S CA 0.599 58.804 58.200 0.009 0.000 1.048 244 S CB 0.700 63.905 63.200 0.008 0.000 0.938 244 S HN 1.516 nan 8.310 nan 0.000 0.496 245 G N 3.878 112.681 108.800 0.006 0.000 2.828 245 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.463 245 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.463 245 G C -3.103 171.808 174.900 0.018 0.000 1.394 245 G CA -1.334 43.771 45.100 0.010 0.000 0.862 245 G HN 0.581 nan 8.290 nan 0.000 0.540 246 P HA 0.379 nan 4.420 nan 0.000 0.262 246 P C -0.237 177.093 177.300 0.051 0.000 1.182 246 P CA -0.167 62.953 63.100 0.032 0.000 0.761 246 P CB 0.909 32.625 31.700 0.027 0.000 0.795 247 V N 3.315 123.274 119.914 0.074 0.000 2.398 247 V HA 0.208 4.328 4.120 -0.000 0.000 0.282 247 V C 0.102 176.289 176.094 0.155 0.000 1.014 247 V CA -0.467 61.909 62.300 0.126 0.000 0.838 247 V CB 1.334 33.254 31.823 0.161 0.000 1.018 247 V HN 0.638 nan 8.190 nan 0.000 0.432 248 S N 2.908 118.701 115.700 0.155 0.000 2.616 248 S HA 0.379 4.849 4.470 -0.000 0.000 0.277 248 S C 1.085 175.848 174.600 0.273 0.000 1.234 248 S CA -0.405 57.889 58.200 0.157 0.000 1.028 248 S CB 1.766 65.030 63.200 0.107 0.000 0.988 248 S HN 0.488 nan 8.310 nan 0.000 0.522 249 S N 1.379 117.202 115.700 0.205 0.000 2.428 249 S HA 0.019 4.489 4.470 -0.000 0.000 0.230 249 S C 2.200 176.976 174.600 0.294 0.000 1.014 249 S CA 0.731 59.063 58.200 0.220 0.000 0.957 249 S CB -0.754 62.478 63.200 0.054 0.000 0.784 249 S HN 0.890 nan 8.310 nan 0.000 0.499 250 A N 1.666 124.600 122.820 0.191 0.000 1.883 250 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 250 A C 2.263 179.944 177.584 0.162 0.000 1.186 250 A CA 2.167 54.292 52.037 0.146 0.000 0.624 250 A CB -1.541 17.514 19.000 0.092 0.000 0.822 250 A HN 0.462 nan 8.150 nan 0.000 0.444 251 T N -0.330 114.313 114.554 0.148 0.000 2.802 251 T HA -0.195 4.155 4.350 -0.000 0.000 0.269 251 T C 1.247 175.933 174.700 -0.023 0.000 1.062 251 T CA 1.754 63.869 62.100 0.026 0.000 1.133 251 T CB -0.523 68.305 68.868 -0.067 0.000 0.852 251 T HN 0.458 nan 8.240 nan 0.000 0.485 252 F N 0.517 120.494 119.950 0.045 0.000 2.661 252 F HA 0.244 4.771 4.527 0.000 0.000 0.298 252 F C 1.696 177.521 175.800 0.040 0.000 1.137 252 F CA 0.276 58.306 58.000 0.049 0.000 1.454 252 F CB -0.485 38.553 39.000 0.063 0.000 1.103 252 F HN 0.131 nan 8.300 nan 0.000 0.577 253 L N -0.706 120.632 121.223 0.192 0.000 2.591 253 L HA 0.069 4.409 4.340 -0.000 0.000 0.228 253 L C 0.789 177.701 176.870 0.071 0.000 1.133 253 L CA 0.132 55.044 54.840 0.120 0.000 0.880 253 L CB -0.377 41.741 42.059 0.099 0.000 1.033 253 L HN -0.040 nan 8.230 nan 0.000 0.450 254 E N -0.290 119.938 120.200 0.046 0.000 2.314 254 E HA 0.042 4.392 4.350 -0.000 0.000 0.262 254 E C 0.978 177.580 176.600 0.003 0.000 1.093 254 E CA -0.026 56.380 56.400 0.010 0.000 0.908 254 E CB 1.402 31.090 29.700 -0.020 0.000 1.091 254 E HN -0.144 nan 8.360 nan 0.000 0.425 255 S N 0.799 116.490 115.700 -0.015 0.000 2.380 255 S HA -0.216 4.254 4.470 -0.000 0.000 0.229 255 S C 2.022 176.607 174.600 -0.025 0.000 1.043 255 S CA 2.066 60.252 58.200 -0.024 0.000 1.038 255 S CB -0.501 62.664 63.200 -0.058 0.000 0.872 255 S HN 0.698 nan 8.310 nan 0.000 0.456 256 C N 0.342 119.618 119.300 -0.040 0.000 2.422 256 C HA 0.337 4.797 4.460 -0.000 0.000 0.286 256 C C 2.235 177.203 174.990 -0.038 0.000 1.412 256 C CA 0.028 59.017 59.018 -0.049 0.000 1.786 256 C CB -1.929 25.767 27.740 -0.074 0.000 1.835 256 C HN 0.576 nan 8.230 nan 0.000 0.533 257 G N 0.978 109.772 108.800 -0.010 0.000 2.606 257 G HA2 0.260 4.220 3.960 -0.000 0.000 0.213 257 G HA3 0.260 4.220 3.960 -0.000 0.000 0.213 257 G C 1.356 176.320 174.900 0.107 0.000 2.020 257 G CA 0.787 45.926 45.100 0.064 0.000 0.814 257 G HN 0.272 nan 8.290 nan 0.000 0.685 258 V N 2.124 122.111 119.914 0.121 0.000 2.252 258 V HA -0.168 3.952 4.120 -0.000 0.000 0.249 258 V C 3.389 179.527 176.094 0.074 0.000 1.056 258 V CA 2.517 64.879 62.300 0.104 0.000 1.022 258 V CB -1.303 30.576 31.823 0.094 0.000 0.641 258 V HN 0.539 nan 8.190 nan 0.000 0.445 259 A N 0.214 123.066 122.820 0.053 0.000 1.859 259 A HA -0.344 3.976 4.320 -0.000 0.000 0.217 259 A C 2.141 179.743 177.584 0.030 0.000 1.198 259 A CA 2.356 54.415 52.037 0.037 0.000 0.629 259 A CB -0.928 18.083 19.000 0.019 0.000 0.830 259 A HN 0.561 nan 8.150 nan 0.000 0.446 260 D N -0.844 119.564 120.400 0.012 0.000 2.178 260 D HA -0.119 4.521 4.640 -0.000 0.000 0.201 260 D C 1.720 178.029 176.300 0.014 0.000 0.980 260 D CA 0.938 54.934 54.000 -0.007 0.000 0.842 260 D CB -0.234 40.548 40.800 -0.030 0.000 0.948 260 D HN 0.215 nan 8.370 nan 0.000 0.472 261 L N 0.534 121.782 121.223 0.042 0.000 2.017 261 L HA -0.074 4.266 4.340 -0.000 0.000 0.208 261 L C 2.307 179.220 176.870 0.072 0.000 1.073 261 L CA 1.381 56.255 54.840 0.058 0.000 0.745 261 L CB -0.588 41.524 42.059 0.087 0.000 0.894 261 L HN 0.114 nan 8.230 nan 0.000 0.432 262 I N -1.801 118.826 120.570 0.095 0.000 2.163 262 I HA -0.298 3.872 4.170 -0.000 0.000 0.240 262 I C 2.443 178.675 176.117 0.193 0.000 1.081 262 I CA 1.792 63.187 61.300 0.159 0.000 1.353 262 I CB -0.723 37.352 38.000 0.124 0.000 1.054 262 I HN 0.270 nan 8.210 nan 0.000 0.407 263 T N -0.025 114.590 114.554 0.102 0.000 2.788 263 T HA -0.158 4.192 4.350 -0.000 0.000 0.268 263 T C 1.827 176.572 174.700 0.075 0.000 1.044 263 T CA 2.202 64.353 62.100 0.085 0.000 1.139 263 T CB -0.202 68.679 68.868 0.022 0.000 0.867 263 T HN 0.347 nan 8.240 nan 0.000 0.454 264 T N 0.465 115.038 114.554 0.032 0.000 2.777 264 T HA -0.078 4.272 4.350 -0.000 0.000 0.266 264 T C 2.155 176.848 174.700 -0.011 0.000 1.040 264 T CA 1.295 63.390 62.100 -0.009 0.000 1.141 264 T CB -0.674 68.171 68.868 -0.037 0.000 0.868 264 T HN 0.458 nan 8.240 nan 0.000 0.444 265 C N 0.227 119.526 119.300 -0.002 0.000 2.437 265 C HA 0.045 4.505 4.460 -0.000 0.000 0.283 265 C C 2.141 177.023 174.990 -0.180 0.000 1.424 265 C CA 0.083 59.046 59.018 -0.093 0.000 1.782 265 C CB -1.343 26.337 27.740 -0.100 0.000 1.833 265 C HN 0.576 nan 8.230 nan 0.000 0.532 266 Y N -0.634 119.659 120.300 -0.012 0.000 2.522 266 Y HA 0.251 4.801 4.550 -0.000 0.000 0.277 266 Y C 2.270 178.166 175.900 -0.007 0.000 1.104 266 Y CA 1.091 59.189 58.100 -0.003 0.000 1.260 266 Y CB 0.151 38.614 38.460 0.006 0.000 1.151 266 Y HN 0.242 nan 8.280 nan 0.000 0.539 267 G N -0.504 108.372 108.800 0.127 0.000 4.530 267 G HA2 0.337 4.297 3.960 -0.000 0.000 0.284 267 G HA3 0.337 4.297 3.960 -0.000 0.000 0.284 267 G C 0.192 175.105 174.900 0.021 0.000 1.008 267 G CA 0.120 45.262 45.100 0.069 0.000 0.770 267 G HN 0.315 nan 8.290 nan 0.000 0.424 268 G N -0.302 108.496 108.800 -0.003 0.000 2.477 268 G HA2 0.436 4.396 3.960 -0.000 0.000 0.304 268 G HA3 0.436 4.396 3.960 -0.000 0.000 0.304 268 G C 0.764 175.643 174.900 -0.035 0.000 1.175 268 G CA -0.694 44.387 45.100 -0.032 0.000 0.907 268 G HN 0.211 nan 8.290 nan 0.000 0.509 269 R N 0.121 120.599 120.500 -0.036 0.000 2.115 269 R HA -0.075 4.265 4.340 -0.000 0.000 0.230 269 R C 2.052 178.322 176.300 -0.050 0.000 1.111 269 R CA 1.046 57.130 56.100 -0.027 0.000 0.976 269 R CB -0.049 30.244 30.300 -0.012 0.000 0.870 269 R HN 0.475 nan 8.270 nan 0.000 0.445 270 N N 0.802 119.455 118.700 -0.077 0.000 2.188 270 N HA -0.166 4.574 4.740 -0.000 0.000 0.184 270 N C 1.759 177.178 175.510 -0.152 0.000 1.018 270 N CA 0.856 53.834 53.050 -0.121 0.000 0.858 270 N CB -0.151 38.251 38.487 -0.141 0.000 0.989 270 N HN 0.258 nan 8.380 nan 0.000 0.426 271 R N 1.839 122.263 120.500 -0.127 0.000 2.066 271 R HA -0.065 4.275 4.340 -0.000 0.000 0.232 271 R C 2.106 178.354 176.300 -0.088 0.000 1.131 271 R CA 1.145 57.165 56.100 -0.134 0.000 0.955 271 R CB -0.092 30.143 30.300 -0.108 0.000 0.851 271 R HN 0.114 nan 8.270 nan 0.000 0.432 272 K N 0.253 120.623 120.400 -0.050 0.000 2.020 272 K HA -0.135 4.185 4.320 -0.000 0.000 0.212 272 K C 1.931 178.527 176.600 -0.006 0.000 1.050 272 K CA 1.988 58.264 56.287 -0.019 0.000 0.929 272 K CB -0.089 32.408 32.500 -0.005 0.000 0.714 272 K HN 0.093 nan 8.250 nan 0.000 0.443 273 V N 1.252 121.156 119.914 -0.016 0.000 2.427 273 V HA -0.218 3.902 4.120 -0.000 0.000 0.248 273 V C 2.479 178.598 176.094 0.042 0.000 1.051 273 V CA 1.843 64.151 62.300 0.013 0.000 1.048 273 V CB -0.760 31.057 31.823 -0.009 0.000 0.666 273 V HN 0.490 nan 8.190 nan 0.000 0.456 274 A N -0.470 122.315 122.820 -0.059 0.000 1.940 274 A HA -0.283 4.037 4.320 -0.000 0.000 0.219 274 A C 2.330 180.017 177.584 0.172 0.000 1.176 274 A CA 2.083 54.066 52.037 -0.090 0.000 0.631 274 A CB -0.459 18.261 19.000 -0.467 0.000 0.814 274 A HN 0.604 nan 8.150 nan 0.000 0.446 275 E N -0.236 120.012 120.200 0.079 0.000 2.047 275 E HA -0.099 4.251 4.350 -0.000 0.000 0.191 275 E C 2.233 178.899 176.600 0.111 0.000 0.987 275 E CA 0.919 57.378 56.400 0.099 0.000 0.799 275 E CB -0.229 29.492 29.700 0.035 0.000 0.752 275 E HN 0.516 nan 8.360 nan 0.000 0.449 276 A N 0.643 123.520 122.820 0.094 0.000 1.940 276 A HA -0.192 4.128 4.320 -0.000 0.000 0.219 276 A C 1.966 179.606 177.584 0.094 0.000 1.176 276 A CA 1.255 53.335 52.037 0.072 0.000 0.631 276 A CB -0.848 18.189 19.000 0.061 0.000 0.814 276 A HN 0.488 nan 8.150 nan 0.000 0.446 277 F N 0.764 120.734 119.950 0.033 0.000 2.186 277 F HA 0.013 4.540 4.527 -0.000 0.000 0.299 277 F C 2.424 178.224 175.800 -0.000 0.000 1.090 277 F CA 1.175 59.194 58.000 0.032 0.000 1.307 277 F CB -0.207 38.856 39.000 0.104 0.000 1.019 277 F HN 0.234 nan 8.300 nan 0.000 0.489 278 A N 0.276 123.217 122.820 0.202 0.000 2.015 278 A HA -0.088 4.232 4.320 -0.000 0.000 0.219 278 A C 2.282 179.818 177.584 -0.080 0.000 1.163 278 A CA 1.353 53.413 52.037 0.038 0.000 0.646 278 A CB -0.475 18.606 19.000 0.135 0.000 0.806 278 A HN 0.452 nan 8.150 nan 0.000 0.448 279 R N -1.179 119.285 120.500 -0.060 0.000 2.074 279 R HA -0.018 4.322 4.340 -0.000 0.000 0.218 279 R C 2.574 178.805 176.300 -0.115 0.000 1.137 279 R CA 1.609 57.663 56.100 -0.076 0.000 0.998 279 R CB -0.466 29.810 30.300 -0.039 0.000 0.895 279 R HN 0.672 nan 8.270 nan 0.000 0.442 280 T N -2.997 111.481 114.554 -0.127 0.000 2.894 280 T HA 0.091 4.441 4.350 -0.000 0.000 0.258 280 T C 1.573 176.148 174.700 -0.209 0.000 1.043 280 T CA 1.086 63.105 62.100 -0.135 0.000 1.141 280 T CB 0.186 68.998 68.868 -0.093 0.000 0.873 280 T HN 0.415 nan 8.240 nan 0.000 0.449 281 G N 1.481 110.062 108.800 -0.366 0.000 2.157 281 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.248 281 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.248 281 G C 0.064 174.738 174.900 -0.377 0.000 0.979 281 G CA 0.223 45.033 45.100 -0.483 0.000 0.650 281 G HN 0.727 nan 8.290 nan 0.000 0.529 282 K N 1.048 121.301 120.400 -0.245 0.000 2.149 282 K HA 0.492 4.812 4.320 -0.000 0.000 0.245 282 K C 1.320 177.913 176.600 -0.011 0.000 1.024 282 K CA 0.307 56.537 56.287 -0.096 0.000 0.899 282 K CB 0.461 32.942 32.500 -0.031 0.000 1.038 282 K HN 0.480 nan 8.250 nan 0.000 0.496 283 S N 0.489 116.231 115.700 0.071 0.000 2.585 283 S HA 0.100 4.570 4.470 -0.000 0.000 0.273 283 S C 1.442 176.167 174.600 0.207 0.000 1.339 283 S CA -0.644 57.658 58.200 0.172 0.000 1.028 283 S CB 0.435 63.697 63.200 0.102 0.000 0.906 283 S HN 0.526 nan 8.310 nan 0.000 0.528 284 I N 1.093 121.776 120.570 0.189 0.000 2.163 284 I HA -0.215 3.955 4.170 -0.000 0.000 0.243 284 I C 2.826 178.979 176.117 0.060 0.000 1.085 284 I CA 2.144 63.485 61.300 0.069 0.000 1.347 284 I CB -0.539 37.368 38.000 -0.155 0.000 1.044 284 I HN 0.965 nan 8.210 nan 0.000 0.408 285 E N 0.928 121.165 120.200 0.063 0.000 2.070 285 E HA -0.340 4.010 4.350 -0.000 0.000 0.197 285 E C 2.215 178.851 176.600 0.061 0.000 1.004 285 E CA 1.792 58.229 56.400 0.063 0.000 0.805 285 E CB -0.171 29.572 29.700 0.071 0.000 0.744 285 E HN 0.470 nan 8.360 nan 0.000 0.451 286 Q N 0.015 119.853 119.800 0.064 0.000 2.119 286 Q HA -0.141 4.199 4.340 -0.000 0.000 0.201 286 Q C 2.338 178.369 176.000 0.052 0.000 0.972 286 Q CA 1.200 57.034 55.803 0.053 0.000 0.847 286 Q CB 0.011 28.776 28.738 0.044 0.000 0.903 286 Q HN 0.408 nan 8.270 nan 0.000 0.433 287 L N 0.383 121.646 121.223 0.066 0.000 2.093 287 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 287 L C 2.502 179.402 176.870 0.051 0.000 1.085 287 L CA 1.364 56.241 54.840 0.062 0.000 0.755 287 L CB -0.415 41.700 42.059 0.093 0.000 0.904 287 L HN 0.361 nan 8.230 nan 0.000 0.435 288 E N 0.743 120.973 120.200 0.050 0.000 2.085 288 E HA -0.311 4.039 4.350 -0.000 0.000 0.194 288 E C 2.201 178.832 176.600 0.051 0.000 0.994 288 E CA 1.574 58.001 56.400 0.045 0.000 0.801 288 E CB 0.091 29.817 29.700 0.043 0.000 0.743 288 E HN 0.316 nan 8.360 nan 0.000 0.453 289 K N 0.267 120.698 120.400 0.052 0.000 2.062 289 K HA -0.130 4.190 4.320 -0.000 0.000 0.205 289 K C 1.860 178.484 176.600 0.040 0.000 1.051 289 K CA 1.498 57.815 56.287 0.051 0.000 0.941 289 K CB 0.106 32.635 32.500 0.049 0.000 0.719 289 K HN 0.120 nan 8.250 nan 0.000 0.440 290 E N 0.080 120.301 120.200 0.035 0.000 2.274 290 E HA -0.085 4.265 4.350 -0.000 0.000 0.194 290 E C 1.687 178.301 176.600 0.024 0.000 0.996 290 E CA 0.713 57.129 56.400 0.026 0.000 0.840 290 E CB 0.238 29.951 29.700 0.022 0.000 0.772 290 E HN 0.328 nan 8.360 nan 0.000 0.491 291 L N -0.432 120.809 121.223 0.030 0.000 2.467 291 L HA 0.122 4.462 4.340 -0.000 0.000 0.213 291 L C 1.618 178.507 176.870 0.031 0.000 1.053 291 L CA 0.202 55.058 54.840 0.027 0.000 0.847 291 L CB 0.211 42.287 42.059 0.027 0.000 1.075 291 L HN 0.060 nan 8.230 nan 0.000 0.479 292 L N 0.236 121.484 121.223 0.041 0.000 2.685 292 L HA 0.167 4.507 4.340 -0.000 0.000 0.233 292 L C 0.331 177.240 176.870 0.066 0.000 1.173 292 L CA -0.301 54.572 54.840 0.055 0.000 0.961 292 L CB -0.660 41.438 42.059 0.065 0.000 1.217 292 L HN 0.289 nan 8.230 nan 0.000 0.478 293 N N 2.261 120.986 118.700 0.041 0.000 2.718 293 N HA -0.250 4.490 4.740 -0.000 0.000 0.268 293 N C 1.006 176.547 175.510 0.053 0.000 0.965 293 N CA 1.120 54.182 53.050 0.020 0.000 0.817 293 N CB -0.764 37.707 38.487 -0.026 0.000 0.914 293 N HN 0.700 nan 8.380 nan 0.000 0.558 294 G N -0.906 107.965 108.800 0.117 0.000 2.308 294 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.221 294 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.221 294 G C 0.027 175.094 174.900 0.279 0.000 1.032 294 G CA 0.281 45.519 45.100 0.229 0.000 0.623 294 G HN 0.657 nan 8.290 nan 0.000 0.506 295 Q N 0.841 120.795 119.800 0.256 0.000 2.474 295 Q HA 0.440 4.780 4.340 -0.000 0.000 0.256 295 Q C -0.200 175.878 176.000 0.130 0.000 1.048 295 Q CA 0.322 56.243 55.803 0.197 0.000 0.922 295 Q CB 0.409 29.250 28.738 0.172 0.000 1.288 295 Q HN 0.206 nan 8.270 nan 0.000 0.484 296 K N 1.885 122.347 120.400 0.104 0.000 2.292 296 K HA 0.427 4.747 4.320 -0.000 0.000 0.257 296 K C -0.555 176.066 176.600 0.034 0.000 0.940 296 K CA -0.499 55.832 56.287 0.072 0.000 0.811 296 K CB 1.269 33.816 32.500 0.079 0.000 1.120 296 K HN 0.501 nan 8.250 nan 0.000 0.428 297 L N 2.973 124.204 121.223 0.013 0.000 2.371 297 L HA 0.147 4.487 4.340 -0.000 0.000 0.272 297 L C 1.348 178.205 176.870 -0.021 0.000 1.124 297 L CA -0.168 54.664 54.840 -0.013 0.000 0.816 297 L CB 0.783 42.825 42.059 -0.028 0.000 1.129 297 L HN 0.448 nan 8.230 nan 0.000 0.448 298 Q N 2.124 121.907 119.800 -0.028 0.000 2.350 298 Q HA 0.096 4.436 4.340 -0.000 0.000 0.225 298 Q C 1.686 177.663 176.000 -0.038 0.000 0.878 298 Q CA 0.623 56.413 55.803 -0.021 0.000 0.935 298 Q CB 0.790 29.524 28.738 -0.008 0.000 1.099 298 Q HN 0.974 nan 8.270 nan 0.000 0.527 299 G N 2.836 111.598 108.800 -0.064 0.000 2.484 299 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.215 299 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.215 299 G C -0.999 173.865 174.900 -0.060 0.000 1.219 299 G CA 0.557 45.604 45.100 -0.089 0.000 0.791 299 G HN 0.286 nan 8.290 nan 0.000 0.550 300 P HA -0.094 nan 4.420 nan 0.000 0.215 300 P C 1.761 179.196 177.300 0.225 0.000 1.153 300 P CA 1.764 64.891 63.100 0.045 0.000 0.853 300 P CB -0.147 31.519 31.700 -0.056 0.000 0.788 301 E N -1.310 118.956 120.200 0.110 0.000 2.150 301 E HA -0.129 4.221 4.350 -0.000 0.000 0.193 301 E C 1.422 178.013 176.600 -0.015 0.000 0.985 301 E CA 1.427 57.847 56.400 0.033 0.000 0.814 301 E CB -1.460 28.203 29.700 -0.062 0.000 0.752 301 E HN 0.127 nan 8.360 nan 0.000 0.466 302 T N 1.045 115.586 114.554 -0.022 0.000 2.821 302 T HA -0.050 4.300 4.350 -0.000 0.000 0.267 302 T C 2.037 176.670 174.700 -0.112 0.000 1.046 302 T CA 1.318 63.373 62.100 -0.076 0.000 1.139 302 T CB -0.230 68.572 68.868 -0.110 0.000 0.871 302 T HN 0.409 nan 8.240 nan 0.000 0.454 303 A N 1.741 124.544 122.820 -0.029 0.000 1.902 303 A HA -0.088 4.232 4.320 -0.000 0.000 0.217 303 A C 2.295 179.919 177.584 0.067 0.000 1.181 303 A CA 1.519 53.574 52.037 0.030 0.000 0.623 303 A CB -0.583 18.537 19.000 0.199 0.000 0.818 303 A HN 0.373 nan 8.150 nan 0.000 0.443 304 R N -0.604 119.982 120.500 0.144 0.000 2.127 304 R HA -0.156 4.184 4.340 -0.000 0.000 0.238 304 R C 1.806 178.026 176.300 -0.134 0.000 1.134 304 R CA 1.588 57.675 56.100 -0.022 0.000 0.975 304 R CB -0.134 30.038 30.300 -0.213 0.000 0.865 304 R HN 0.476 nan 8.270 nan 0.000 0.447 305 E N 0.556 120.683 120.200 -0.121 0.000 2.076 305 E HA -0.108 4.242 4.350 -0.000 0.000 0.190 305 E C 2.113 178.603 176.600 -0.183 0.000 0.979 305 E CA 0.733 57.054 56.400 -0.132 0.000 0.807 305 E CB -0.106 29.533 29.700 -0.103 0.000 0.761 305 E HN 0.382 nan 8.360 nan 0.000 0.454 306 L N 0.104 121.179 121.223 -0.247 0.000 2.083 306 L HA -0.210 4.130 4.340 -0.000 0.000 0.209 306 L C 2.565 179.282 176.870 -0.254 0.000 1.083 306 L CA 1.255 55.893 54.840 -0.337 0.000 0.752 306 L CB -0.611 41.137 42.059 -0.519 0.000 0.899 306 L HN 0.155 nan 8.230 nan 0.000 0.433 307 Y N 0.297 120.353 120.300 -0.406 0.000 2.128 307 Y HA -0.326 4.224 4.550 -0.000 0.000 0.284 307 Y C 2.973 178.646 175.900 -0.379 0.000 1.154 307 Y CA 1.810 59.613 58.100 -0.496 0.000 1.149 307 Y CB -0.359 37.436 38.460 -1.109 0.000 0.976 307 Y HN 0.080 nan 8.280 nan 0.000 0.505 308 S N -0.019 115.453 115.700 -0.381 0.000 2.356 308 S HA -0.194 4.276 4.470 -0.000 0.000 0.223 308 S C 2.058 176.396 174.600 -0.437 0.000 1.032 308 S CA 1.765 59.700 58.200 -0.441 0.000 1.005 308 S CB -0.645 62.447 63.200 -0.181 0.000 0.867 308 S HN 0.530 nan 8.310 nan 0.000 0.449 309 I N 1.114 121.543 120.570 -0.235 0.000 2.142 309 I HA -0.204 3.966 4.170 -0.000 0.000 0.240 309 I C 2.258 178.290 176.117 -0.141 0.000 1.078 309 I CA 1.290 62.508 61.300 -0.137 0.000 1.343 309 I CB -0.407 37.467 38.000 -0.209 0.000 1.046 309 I HN 0.302 nan 8.210 nan 0.000 0.405 310 L N 0.397 121.502 121.223 -0.196 0.000 2.083 310 L HA -0.243 4.097 4.340 -0.000 0.000 0.209 310 L C 2.620 179.424 176.870 -0.109 0.000 1.083 310 L CA 1.526 56.342 54.840 -0.041 0.000 0.752 310 L CB -0.689 41.391 42.059 0.035 0.000 0.899 310 L HN 0.401 nan 8.230 nan 0.000 0.433 311 Q N -1.625 117.937 119.800 -0.397 0.000 2.436 311 Q HA -0.166 4.174 4.340 -0.000 0.000 0.209 311 Q C 1.589 177.427 176.000 -0.270 0.000 0.965 311 Q CA 1.291 56.828 55.803 -0.442 0.000 0.910 311 Q CB -0.222 28.007 28.738 -0.849 0.000 0.980 311 Q HN 0.464 nan 8.270 nan 0.000 0.491 312 H N -0.195 118.815 119.070 -0.101 0.000 2.562 312 H HA 0.239 4.795 4.556 -0.000 0.000 0.267 312 H C 0.814 176.153 175.328 0.018 0.000 0.959 312 H CA 0.512 56.536 56.048 -0.039 0.000 1.204 312 H CB 0.740 30.482 29.762 -0.034 0.000 1.430 312 H HN 0.166 nan 8.280 nan 0.000 0.545 313 K N -0.297 120.201 120.400 0.162 0.000 2.355 313 K HA 0.177 4.497 4.320 -0.000 0.000 0.198 313 K C 0.805 177.475 176.600 0.117 0.000 1.039 313 K CA 0.445 56.831 56.287 0.164 0.000 1.075 313 K CB 0.888 33.555 32.500 0.279 0.000 0.870 313 K HN 0.339 nan 8.250 nan 0.000 0.540 314 G N 2.182 111.030 108.800 0.081 0.000 2.246 314 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.273 314 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.273 314 G C 0.284 175.239 174.900 0.091 0.000 1.055 314 G CA 0.262 45.398 45.100 0.059 0.000 0.851 314 G HN 0.310 nan 8.290 nan 0.000 0.500 315 L N -0.330 120.981 121.223 0.147 0.000 3.202 315 L HA 0.199 4.539 4.340 -0.000 0.000 0.278 315 L C 2.152 179.177 176.870 0.260 0.000 1.268 315 L CA -0.490 54.481 54.840 0.217 0.000 1.034 315 L CB 0.635 42.908 42.059 0.357 0.000 1.407 315 L HN 0.107 nan 8.230 nan 0.000 0.581 316 V N 0.819 120.830 119.914 0.161 0.000 2.469 316 V HA -0.266 3.854 4.120 -0.000 0.000 0.251 316 V C 2.183 178.404 176.094 0.212 0.000 1.064 316 V CA 2.270 64.680 62.300 0.184 0.000 1.066 316 V CB -0.469 31.429 31.823 0.125 0.000 0.667 316 V HN 0.699 nan 8.190 nan 0.000 0.461 317 D N -0.862 119.621 120.400 0.138 0.000 2.363 317 D HA -0.117 4.523 4.640 -0.000 0.000 0.220 317 D C 1.722 178.022 176.300 -0.000 0.000 0.994 317 D CA 0.494 54.540 54.000 0.075 0.000 0.890 317 D CB -0.224 40.601 40.800 0.042 0.000 0.906 317 D HN 0.249 nan 8.370 nan 0.000 0.530 318 K N -0.305 120.095 120.400 0.000 0.000 2.361 318 K HA 0.089 4.409 4.320 -0.000 0.000 0.196 318 K C -0.159 176.018 176.600 -0.704 0.000 1.039 318 K CA 0.124 56.220 56.287 -0.319 0.000 1.001 318 K CB 0.178 32.471 32.500 -0.344 0.000 0.795 318 K HN 0.228 nan 8.250 nan 0.000 0.495 319 F N 0.722 120.717 119.950 0.075 0.000 2.550 319 F HA 0.276 4.803 4.527 0.000 0.000 0.348 319 F C -1.834 173.981 175.800 0.025 0.000 1.219 319 F CA -2.417 55.597 58.000 0.023 0.000 1.203 319 F CB 1.515 40.613 39.000 0.163 0.000 1.436 319 F HN -0.150 nan 8.300 nan 0.000 0.541 320 P HA -0.243 nan 4.420 nan 0.000 0.215 320 P C 2.145 179.510 177.300 0.109 0.000 1.163 320 P CA 1.377 64.497 63.100 0.033 0.000 0.894 320 P CB 0.517 32.149 31.700 -0.113 0.000 0.791 321 L N -1.908 119.374 121.223 0.098 0.000 1.994 321 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 321 L C 2.438 179.512 176.870 0.341 0.000 1.071 321 L CA 1.682 56.598 54.840 0.127 0.000 0.745 321 L CB -0.721 41.363 42.059 0.043 0.000 0.892 321 L HN -0.101 nan 8.230 nan 0.000 0.431 322 F N -1.180 118.918 119.950 0.248 0.000 2.095 322 F HA -0.340 4.187 4.527 0.000 0.000 0.298 322 F C 2.521 178.472 175.800 0.251 0.000 1.104 322 F CA 0.668 58.783 58.000 0.192 0.000 1.232 322 F CB -0.268 38.786 39.000 0.089 0.000 0.987 322 F HN 0.165 nan 8.300 nan 0.000 0.475 323 M N -0.008 119.879 119.600 0.478 0.000 2.296 323 M HA -0.083 4.397 4.480 -0.000 0.000 0.265 323 M C 2.390 178.930 176.300 0.401 0.000 1.064 323 M CA 1.126 56.692 55.300 0.443 0.000 1.109 323 M CB -1.568 31.263 32.600 0.385 0.000 1.396 323 M HN 0.165 nan 8.290 nan 0.000 0.430 324 A N -0.229 122.802 122.820 0.352 0.000 1.929 324 A HA -0.034 4.286 4.320 -0.000 0.000 0.216 324 A C 2.429 180.288 177.584 0.458 0.000 1.176 324 A CA 1.273 53.512 52.037 0.337 0.000 0.628 324 A CB -0.769 18.372 19.000 0.234 0.000 0.816 324 A HN 0.263 nan 8.150 nan 0.000 0.444 325 V N -1.124 119.116 119.914 0.542 0.000 2.295 325 V HA -0.282 3.838 4.120 -0.000 0.000 0.246 325 V C 2.390 178.670 176.094 0.310 0.000 1.049 325 V CA 2.156 64.749 62.300 0.488 0.000 1.024 325 V CB -1.043 30.985 31.823 0.341 0.000 0.648 325 V HN 0.743 nan 8.190 nan 0.000 0.447 326 Y N 1.308 121.735 120.300 0.211 0.000 2.181 326 Y HA -0.227 4.323 4.550 -0.000 0.000 0.288 326 Y C 2.457 178.432 175.900 0.124 0.000 1.146 326 Y CA 1.838 60.042 58.100 0.173 0.000 1.164 326 Y CB -0.281 38.276 38.460 0.162 0.000 0.982 326 Y HN 0.147 nan 8.280 nan 0.000 0.515 327 K N -0.627 119.701 120.400 -0.119 0.000 2.097 327 K HA -0.092 4.228 4.320 -0.000 0.000 0.205 327 K C 1.994 178.484 176.600 -0.183 0.000 1.050 327 K CA 1.384 57.533 56.287 -0.230 0.000 0.938 327 K CB -0.241 32.267 32.500 0.013 0.000 0.718 327 K HN 0.225 nan 8.250 nan 0.000 0.442 328 V N 0.631 120.492 119.914 -0.089 0.000 2.453 328 V HA -0.253 3.867 4.120 -0.000 0.000 0.247 328 V C 2.254 178.191 176.094 -0.261 0.000 1.048 328 V CA 1.350 63.565 62.300 -0.142 0.000 1.049 328 V CB -0.259 31.389 31.823 -0.292 0.000 0.672 328 V HN 0.419 nan 8.190 nan 0.000 0.457 329 C N -1.159 117.901 119.300 -0.400 0.000 2.457 329 C HA -0.058 4.402 4.460 -0.000 0.000 0.278 329 C C 2.291 176.731 174.990 -0.917 0.000 1.309 329 C CA 0.776 59.302 59.018 -0.819 0.000 1.735 329 C CB -0.758 26.434 27.740 -0.913 0.000 1.992 329 C HN 0.675 nan 8.230 nan 0.000 0.493 330 Y N -1.038 119.026 120.300 -0.393 0.000 2.423 330 Y HA 0.175 4.725 4.550 -0.000 0.000 0.257 330 Y C 2.199 177.914 175.900 -0.308 0.000 1.087 330 Y CA 0.064 57.946 58.100 -0.364 0.000 1.258 330 Y CB 0.014 38.185 38.460 -0.482 0.000 1.237 330 Y HN 0.246 nan 8.280 nan 0.000 0.517 331 E N -0.297 119.773 120.200 -0.217 0.000 2.415 331 E HA 0.185 4.535 4.350 -0.000 0.000 0.197 331 E C 1.296 177.860 176.600 -0.060 0.000 1.007 331 E CA 0.557 56.880 56.400 -0.127 0.000 0.890 331 E CB 0.483 30.096 29.700 -0.145 0.000 0.891 331 E HN 0.477 nan 8.360 nan 0.000 0.496 332 G N 2.538 111.308 108.800 -0.049 0.000 2.144 332 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.218 332 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.218 332 G C 0.112 174.997 174.900 -0.025 0.000 0.988 332 G CA 0.282 45.372 45.100 -0.017 0.000 0.659 332 G HN 0.311 nan 8.290 nan 0.000 0.522 333 Q N 0.840 120.620 119.800 -0.033 0.000 2.311 333 Q HA 0.414 4.754 4.340 -0.000 0.000 0.272 333 Q C -2.123 173.859 176.000 -0.030 0.000 1.012 333 Q CA -1.193 54.596 55.803 -0.023 0.000 0.891 333 Q CB 0.567 29.300 28.738 -0.007 0.000 1.201 333 Q HN 0.222 nan 8.270 nan 0.000 0.391 334 P HA -0.120 nan 4.420 nan 0.000 0.265 334 P C 0.255 177.526 177.300 -0.048 0.000 1.193 334 P CA -0.002 63.070 63.100 -0.046 0.000 0.765 334 P CB 0.851 32.529 31.700 -0.036 0.000 0.823 335 V N 4.266 124.123 119.914 -0.096 0.000 2.490 335 V HA -0.147 3.973 4.120 -0.000 0.000 0.250 335 V C 2.124 178.219 176.094 0.001 0.000 1.061 335 V CA 2.708 64.918 62.300 -0.151 0.000 1.064 335 V CB -1.343 30.334 31.823 -0.243 0.000 0.670 335 V HN 0.804 nan 8.190 nan 0.000 0.461 336 G N -1.077 107.732 108.800 0.015 0.000 2.479 336 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.220 336 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.220 336 G C 1.352 176.327 174.900 0.125 0.000 1.115 336 G CA 0.810 45.956 45.100 0.077 0.000 0.757 336 G HN 0.619 nan 8.290 nan 0.000 0.560 337 E N -0.761 119.496 120.200 0.095 0.000 2.511 337 E HA 0.068 4.418 4.350 -0.000 0.000 0.196 337 E C 1.548 178.254 176.600 0.176 0.000 1.066 337 E CA -0.435 56.026 56.400 0.101 0.000 0.871 337 E CB -0.084 29.635 29.700 0.032 0.000 0.863 337 E HN 0.503 nan 8.360 nan 0.000 0.520 338 F N 1.201 121.198 119.950 0.078 0.000 2.146 338 F HA -0.209 4.318 4.527 0.000 0.000 0.298 338 F C 1.809 177.681 175.800 0.119 0.000 1.096 338 F CA 0.982 59.049 58.000 0.111 0.000 1.275 338 F CB 0.114 39.194 39.000 0.132 0.000 1.008 338 F HN 0.016 nan 8.300 nan 0.000 0.480 339 I N 0.132 120.802 120.570 0.166 0.000 2.423 339 I HA -0.322 3.848 4.170 -0.000 0.000 0.254 339 I C 2.303 178.382 176.117 -0.062 0.000 1.151 339 I CA 1.699 63.005 61.300 0.010 0.000 1.421 339 I CB -1.886 36.147 38.000 0.054 0.000 1.079 339 I HN 0.297 nan 8.210 nan 0.000 0.431 340 H N 1.054 120.079 119.070 -0.075 0.000 2.456 340 H HA -0.184 4.372 4.556 -0.000 0.000 0.296 340 H C 2.436 177.695 175.328 -0.115 0.000 1.079 340 H CA 2.060 58.065 56.048 -0.071 0.000 1.322 340 H CB 0.064 29.806 29.762 -0.033 0.000 1.388 340 H HN 0.556 nan 8.280 nan 0.000 0.538 341 C N -0.650 118.533 119.300 -0.196 0.000 2.539 341 C HA 0.208 4.668 4.460 -0.000 0.000 0.268 341 C C 2.236 177.095 174.990 -0.217 0.000 1.395 341 C CA -0.234 58.646 59.018 -0.229 0.000 1.757 341 C CB -1.075 26.513 27.740 -0.253 0.000 1.851 341 C HN 0.548 nan 8.230 nan 0.000 0.545 342 L N 0.218 121.285 121.223 -0.260 0.000 2.200 342 L HA 0.021 4.361 4.340 -0.000 0.000 0.200 342 L C 3.005 179.788 176.870 -0.146 0.000 1.072 342 L CA 1.031 55.758 54.840 -0.189 0.000 0.787 342 L CB -1.061 40.872 42.059 -0.210 0.000 0.957 342 L HN 0.244 nan 8.230 nan 0.000 0.459 343 Q N 0.546 120.238 119.800 -0.180 0.000 2.197 343 Q HA -0.156 4.184 4.340 -0.000 0.000 0.207 343 Q C 1.068 176.961 176.000 -0.177 0.000 0.984 343 Q CA 1.306 57.011 55.803 -0.163 0.000 0.869 343 Q CB -0.069 28.576 28.738 -0.155 0.000 0.906 343 Q HN 0.488 nan 8.270 nan 0.000 0.426 344 N N -0.317 118.230 118.700 -0.255 0.000 2.214 344 N HA -0.024 4.716 4.740 -0.000 0.000 0.214 344 N C -0.373 175.040 175.510 -0.161 0.000 1.132 344 N CA 0.049 52.961 53.050 -0.230 0.000 0.856 344 N CB 0.361 38.637 38.487 -0.352 0.000 1.020 344 N HN 0.241 nan 8.380 nan 0.000 0.509 345 H N 3.116 122.066 119.070 -0.201 0.000 2.732 345 H HA 0.141 4.697 4.556 -0.000 0.000 0.351 345 H C -1.908 173.327 175.328 -0.156 0.000 1.090 345 H CA -0.822 55.120 56.048 -0.177 0.000 1.431 345 H CB 0.970 30.623 29.762 -0.183 0.000 1.447 345 H HN 0.050 nan 8.280 nan 0.000 0.582 346 P HA 0.009 nan 4.420 nan 0.000 0.270 346 P C 0.145 177.457 177.300 0.020 0.000 1.223 346 P CA -0.012 62.997 63.100 -0.151 0.000 0.785 346 P CB 1.112 32.663 31.700 -0.249 0.000 0.923 347 E N -0.307 119.846 120.200 -0.077 0.000 2.299 347 E HA -0.032 4.318 4.350 -0.000 0.000 0.193 347 E C 0.279 176.547 176.600 -0.553 0.000 0.998 347 E CA 0.734 56.983 56.400 -0.252 0.000 0.851 347 E CB 0.038 29.603 29.700 -0.225 0.000 0.795 347 E HN 0.532 nan 8.360 nan 0.000 0.492 348 H N -1.218 117.852 119.070 0.000 0.000 3.012 348 H HA 0.441 4.997 4.556 -0.000 0.000 0.367 348 H C -0.495 174.816 175.328 -0.028 0.000 1.211 348 H CA -0.426 55.616 56.048 -0.011 0.000 1.139 348 H CB 1.590 31.339 29.762 -0.022 0.000 1.838 348 H HN -0.097 nan 8.280 nan 0.000 0.550 349 M N 0.000 119.662 119.600 0.104 0.000 2.572 349 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 349 M CA 0.000 55.315 55.300 0.024 0.000 0.988 349 M CB 0.000 32.598 32.600 -0.004 0.000 1.302 349 M HN 0.000 nan 8.290 nan 0.000 0.411