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 3m1a_1_F DATA FIRST_RESID 5 DATA SEQUENCE AKVWLVTGAS SGFGRAIAEA AVAAGDTVIG TARRTEALDD LVAAYPDRAE DATA SEQUENCE AISLDVTDGE RIDVVAADVL ARYGRVDVLV NNAGRTQVGA FEETTERELR DATA SEQUENCE DLFELHVFGP ARLTRALLPQ XRERGSGSVV NISSFGGQLS FAGFSAYSAT DATA SEQUENCE KAALEQLSEG LADEVAPFGI KVLIVEPGAF RTNLFGKGAA YFSEENPAYA DATA SEQUENCE EKVGPTRQLV QXXXXXQPGD PAKAAAAIRL ALDTEKTPLR LALGGDAVDF DATA SEQUENCE LTGHLDSVRA ELTEWEKVSR GTD 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.647 177.584 0.105 0.000 1.274 5 A CA 0.000 52.089 52.037 0.086 0.000 0.836 5 A CB 0.000 19.047 19.000 0.077 0.000 0.831 6 K N 0.579 121.072 120.400 0.155 0.000 2.118 6 K HA 0.628 4.949 4.320 0.002 0.000 0.267 6 K C -0.238 176.495 176.600 0.221 0.000 0.991 6 K CA -0.346 56.040 56.287 0.166 0.000 0.916 6 K CB 1.587 34.221 32.500 0.224 0.000 1.041 6 K HN 0.472 nan 8.250 nan 0.000 0.455 7 V N 3.792 123.769 119.914 0.105 0.000 2.364 7 V HA 0.258 4.379 4.120 0.002 0.000 0.272 7 V C -0.892 175.220 176.094 0.030 0.000 1.036 7 V CA -0.701 61.643 62.300 0.073 0.000 0.880 7 V CB 0.214 32.031 31.823 -0.009 0.000 0.991 7 V HN 0.594 nan 8.190 nan 0.000 0.460 8 W N 5.425 126.653 121.300 -0.119 0.000 2.391 8 W HA 0.644 5.305 4.660 0.002 0.000 0.311 8 W C -0.429 176.006 176.519 -0.140 0.000 1.087 8 W CA -0.744 56.537 57.345 -0.108 0.000 1.209 8 W CB 1.459 30.865 29.460 -0.090 0.000 1.273 8 W HN 0.344 nan 8.180 nan 0.000 0.482 9 L N 5.257 126.502 121.223 0.037 0.000 2.298 9 L HA 0.692 5.033 4.340 0.002 0.000 0.284 9 L C -1.083 175.815 176.870 0.047 0.000 1.013 9 L CA -0.833 54.007 54.840 0.000 0.000 0.824 9 L CB 1.104 43.129 42.059 -0.055 0.000 1.221 9 L HN 0.152 nan 8.230 nan 0.000 0.418 10 V N 3.837 123.789 119.914 0.063 0.000 2.407 10 V HA 0.484 4.605 4.120 0.002 0.000 0.291 10 V C 0.325 176.444 176.094 0.043 0.000 1.018 10 V CA -0.460 61.886 62.300 0.076 0.000 0.842 10 V CB 1.624 33.507 31.823 0.100 0.000 0.996 10 V HN 0.861 nan 8.190 nan 0.000 0.426 11 T N 0.747 115.322 114.554 0.033 0.000 2.904 11 T HA 0.541 4.892 4.350 0.002 0.000 0.290 11 T C 1.034 175.755 174.700 0.035 0.000 1.018 11 T CA 0.349 62.466 62.100 0.027 0.000 1.075 11 T CB 1.379 70.257 68.868 0.017 0.000 0.986 11 T HN 1.976 nan 8.240 nan 0.000 0.523 12 G N 0.830 109.651 108.800 0.035 0.000 2.338 12 G HA2 -0.033 3.928 3.960 0.002 0.000 0.296 12 G HA3 -0.033 3.928 3.960 0.002 0.000 0.296 12 G C 0.731 175.663 174.900 0.053 0.000 1.040 12 G CA 0.049 45.175 45.100 0.043 0.000 1.004 12 G HN 1.523 nan 8.290 nan 0.000 0.509 13 A N -0.226 122.622 122.820 0.048 0.000 2.251 13 A HA 0.461 4.782 4.320 0.002 0.000 0.209 13 A C 2.328 179.948 177.584 0.060 0.000 1.187 13 A CA 1.673 53.739 52.037 0.050 0.000 0.823 13 A CB -0.173 18.849 19.000 0.037 0.000 0.846 13 A HN 1.643 nan 8.150 nan 0.000 0.486 14 S N -0.451 115.287 115.700 0.064 0.000 2.558 14 S HA 0.221 4.692 4.470 0.002 0.000 0.217 14 S C 0.633 175.289 174.600 0.094 0.000 0.975 14 S CA 0.474 58.716 58.200 0.070 0.000 0.912 14 S CB -0.475 62.759 63.200 0.057 0.000 0.776 14 S HN 0.992 nan 8.310 nan 0.000 0.526 15 S N -1.274 114.492 115.700 0.109 0.000 2.588 15 S HA 0.736 5.207 4.470 0.002 0.000 0.269 15 S C 0.466 175.161 174.600 0.158 0.000 1.157 15 S CA -0.337 57.948 58.200 0.142 0.000 0.824 15 S CB 0.859 64.130 63.200 0.118 0.000 1.126 15 S HN 1.472 nan 8.310 nan 0.000 0.464 16 G N 1.390 110.315 108.800 0.207 0.000 2.596 16 G HA2 -0.318 3.643 3.960 0.002 0.000 0.295 16 G HA3 -0.318 3.643 3.960 0.002 0.000 0.295 16 G C 0.455 175.432 174.900 0.128 0.000 1.240 16 G CA 0.671 45.898 45.100 0.211 0.000 0.985 16 G HN 1.059 nan 8.290 nan 0.000 0.555 17 F N 1.838 121.713 119.950 -0.125 0.000 2.126 17 F HA -0.019 4.510 4.527 0.002 0.000 0.299 17 F C 3.070 178.784 175.800 -0.144 0.000 1.096 17 F CA 2.001 59.879 58.000 -0.202 0.000 1.255 17 F CB -0.521 38.358 39.000 -0.203 0.000 0.997 17 F HN 0.588 nan 8.300 nan 0.000 0.479 18 G N -0.213 108.660 108.800 0.121 0.000 2.529 18 G HA2 -0.340 3.621 3.960 0.002 0.000 0.219 18 G HA3 -0.340 3.621 3.960 0.002 0.000 0.219 18 G C 1.688 176.601 174.900 0.022 0.000 1.177 18 G CA 1.039 46.179 45.100 0.066 0.000 0.773 18 G HN 0.226 nan 8.290 nan 0.000 0.573 19 R N 0.524 121.054 120.500 0.050 0.000 2.081 19 R HA -0.016 4.326 4.340 0.002 0.000 0.235 19 R C 2.925 179.240 176.300 0.025 0.000 1.131 19 R CA 1.509 57.662 56.100 0.089 0.000 0.960 19 R CB -0.402 30.031 30.300 0.221 0.000 0.856 19 R HN 0.327 nan 8.270 nan 0.000 0.436 20 A N 0.878 123.579 122.820 -0.198 0.000 1.898 20 A HA -0.111 4.210 4.320 0.002 0.000 0.216 20 A C 2.133 179.525 177.584 -0.320 0.000 1.181 20 A CA 1.219 52.965 52.037 -0.486 0.000 0.620 20 A CB -0.405 17.937 19.000 -1.097 0.000 0.819 20 A HN 0.335 nan 8.150 nan 0.000 0.442 21 I N -0.275 120.136 120.570 -0.265 0.000 2.252 21 I HA -0.254 3.917 4.170 0.002 0.000 0.245 21 I C 2.947 178.899 176.117 -0.275 0.000 1.102 21 I CA 1.019 62.180 61.300 -0.232 0.000 1.385 21 I CB -0.328 37.627 38.000 -0.075 0.000 1.064 21 I HN 0.348 nan 8.210 nan 0.000 0.414 22 A N 0.531 123.249 122.820 -0.170 0.000 1.898 22 A HA -0.203 4.118 4.320 0.002 0.000 0.216 22 A C 2.229 179.674 177.584 -0.233 0.000 1.181 22 A CA 1.562 53.495 52.037 -0.174 0.000 0.620 22 A CB -0.551 18.407 19.000 -0.070 0.000 0.819 22 A HN 0.427 nan 8.150 nan 0.000 0.442 23 E N -0.262 119.843 120.200 -0.158 0.000 2.077 23 E HA -0.119 4.232 4.350 0.002 0.000 0.193 23 E C 2.248 178.716 176.600 -0.220 0.000 0.989 23 E CA 0.955 57.266 56.400 -0.148 0.000 0.800 23 E CB -0.269 29.445 29.700 0.024 0.000 0.746 23 E HN 0.615 nan 8.360 nan 0.000 0.452 24 A N 1.304 123.977 122.820 -0.246 0.000 2.014 24 A HA 0.005 4.326 4.320 0.002 0.000 0.218 24 A C 2.314 179.666 177.584 -0.385 0.000 1.163 24 A CA 1.363 53.238 52.037 -0.270 0.000 0.652 24 A CB -0.330 18.512 19.000 -0.262 0.000 0.808 24 A HN 0.274 nan 8.150 nan 0.000 0.449 25 A N 0.089 122.569 122.820 -0.567 0.000 1.872 25 A HA 0.043 4.364 4.320 0.002 0.000 0.214 25 A C 2.302 179.608 177.584 -0.464 0.000 1.187 25 A CA 1.921 53.519 52.037 -0.732 0.000 0.614 25 A CB -1.213 17.038 19.000 -1.249 0.000 0.826 25 A HN 1.031 nan 8.150 nan 0.000 0.442 26 V N -1.942 117.699 119.914 -0.455 0.000 2.343 26 V HA -0.120 4.001 4.120 0.002 0.000 0.247 26 V C 2.575 178.432 176.094 -0.394 0.000 1.051 26 V CA 1.861 63.858 62.300 -0.505 0.000 1.036 26 V CB -1.702 29.577 31.823 -0.907 0.000 0.654 26 V HN 0.501 nan 8.190 nan 0.000 0.451 27 A N 0.751 123.383 122.820 -0.313 0.000 1.978 27 A HA 0.098 4.419 4.320 0.002 0.000 0.220 27 A C 2.301 179.846 177.584 -0.065 0.000 1.170 27 A CA 2.128 54.108 52.037 -0.096 0.000 0.636 27 A CB -0.862 18.101 19.000 -0.062 0.000 0.810 27 A HN 1.045 nan 8.150 nan 0.000 0.448 28 A N -2.225 120.520 122.820 -0.124 0.000 2.251 28 A HA 0.431 4.752 4.320 0.002 0.000 0.209 28 A C 1.687 179.244 177.584 -0.044 0.000 1.187 28 A CA 1.163 53.153 52.037 -0.079 0.000 0.823 28 A CB -0.674 18.263 19.000 -0.105 0.000 0.846 28 A HN 1.842 nan 8.150 nan 0.000 0.486 29 G N -0.681 108.090 108.800 -0.049 0.000 2.163 29 G HA2 -0.166 3.796 3.960 0.002 0.000 0.213 29 G HA3 -0.166 3.796 3.960 0.002 0.000 0.213 29 G C -0.282 174.617 174.900 -0.003 0.000 0.991 29 G CA 0.108 45.207 45.100 -0.001 0.000 0.653 29 G HN 0.440 nan 8.290 nan 0.000 0.518 30 D N 0.595 120.962 120.400 -0.055 0.000 2.383 30 D HA 0.547 5.189 4.640 0.002 0.000 0.248 30 D C 0.456 176.745 176.300 -0.018 0.000 1.170 30 D CA 0.456 54.450 54.000 -0.010 0.000 0.977 30 D CB 0.827 41.603 40.800 -0.041 0.000 1.120 30 D HN 0.036 nan 8.370 nan 0.000 0.481 31 T N 0.453 115.044 114.554 0.061 0.000 2.767 31 T HA 0.443 4.794 4.350 0.002 0.000 0.284 31 T C -0.218 174.499 174.700 0.028 0.000 0.973 31 T CA -0.556 61.580 62.100 0.060 0.000 0.996 31 T CB 1.005 69.950 68.868 0.128 0.000 0.927 31 T HN -0.030 nan 8.240 nan 0.000 0.456 32 V N 4.830 124.727 119.914 -0.027 0.000 2.540 32 V HA 0.505 4.626 4.120 0.002 0.000 0.302 32 V C -0.504 175.547 176.094 -0.072 0.000 1.035 32 V CA -0.876 61.400 62.300 -0.040 0.000 0.873 32 V CB 1.657 33.425 31.823 -0.092 0.000 0.992 32 V HN 0.758 nan 8.190 nan 0.000 0.428 33 I N 3.975 124.481 120.570 -0.106 0.000 2.330 33 I HA 0.627 4.798 4.170 0.002 0.000 0.289 33 I C 0.795 176.897 176.117 -0.025 0.000 1.001 33 I CA 0.229 61.472 61.300 -0.095 0.000 1.193 33 I CB 1.598 39.481 38.000 -0.194 0.000 1.345 33 I HN 0.687 nan 8.210 nan 0.000 0.461 34 G N 3.527 112.327 108.800 -0.001 0.000 2.372 34 G HA2 0.616 4.577 3.960 0.002 0.000 0.323 34 G HA3 0.616 4.577 3.960 0.002 0.000 0.323 34 G C -0.368 174.544 174.900 0.021 0.000 1.152 34 G CA -0.419 44.690 45.100 0.015 0.000 0.906 34 G HN 0.527 nan 8.290 nan 0.000 0.460 35 T N -1.040 113.528 114.554 0.023 0.000 2.888 35 T HA 0.839 5.190 4.350 0.002 0.000 0.284 35 T C -0.091 174.626 174.700 0.028 0.000 1.017 35 T CA -0.233 61.882 62.100 0.024 0.000 1.022 35 T CB 2.053 70.933 68.868 0.019 0.000 1.013 35 T HN 1.495 nan 8.240 nan 0.000 0.465 36 A N 2.263 125.100 122.820 0.028 0.000 2.602 36 A HA 0.686 5.007 4.320 0.002 0.000 0.290 36 A C 1.047 178.645 177.584 0.024 0.000 1.114 36 A CA -0.974 51.080 52.037 0.029 0.000 0.683 36 A CB 1.179 20.199 19.000 0.034 0.000 1.281 36 A HN 0.686 nan 8.150 nan 0.000 0.416 37 R N -0.526 119.988 120.500 0.022 0.000 2.073 37 R HA -0.088 4.253 4.340 0.002 0.000 0.234 37 R C 1.135 177.446 176.300 0.018 0.000 1.134 37 R CA 1.851 57.961 56.100 0.017 0.000 0.952 37 R CB -0.408 29.901 30.300 0.015 0.000 0.850 37 R HN 0.835 nan 8.270 nan 0.000 0.433 38 R N 1.369 121.882 120.500 0.022 0.000 2.343 38 R HA 0.220 4.561 4.340 0.002 0.000 0.320 38 R C 1.100 177.415 176.300 0.026 0.000 0.956 38 R CA 0.187 56.300 56.100 0.022 0.000 0.836 38 R CB -0.013 30.300 30.300 0.022 0.000 1.151 38 R HN 0.385 nan 8.270 nan 0.000 0.450 39 T N -0.817 113.752 114.554 0.026 0.000 2.699 39 T HA -0.214 4.137 4.350 0.002 0.000 0.268 39 T C 1.233 175.952 174.700 0.031 0.000 1.036 39 T CA 1.927 64.045 62.100 0.029 0.000 1.147 39 T CB -0.106 68.780 68.868 0.030 0.000 0.862 39 T HN 0.756 nan 8.240 nan 0.000 0.446 40 E N 1.929 122.145 120.200 0.028 0.000 2.401 40 E HA 0.211 4.563 4.350 0.002 0.000 0.199 40 E C 2.262 178.879 176.600 0.029 0.000 1.023 40 E CA 0.749 57.165 56.400 0.027 0.000 0.859 40 E CB -0.637 29.076 29.700 0.023 0.000 0.780 40 E HN 0.740 nan 8.360 nan 0.000 0.523 41 A N 0.191 123.030 122.820 0.031 0.000 2.067 41 A HA -0.053 4.268 4.320 0.002 0.000 0.219 41 A C 1.598 179.206 177.584 0.039 0.000 1.158 41 A CA 0.785 52.843 52.037 0.035 0.000 0.661 41 A CB -0.111 18.911 19.000 0.037 0.000 0.801 41 A HN 0.235 nan 8.150 nan 0.000 0.452 42 L N -0.498 120.748 121.223 0.039 0.000 2.872 42 L HA 0.158 4.500 4.340 0.002 0.000 0.245 42 L C 0.670 177.567 176.870 0.045 0.000 1.211 42 L CA -0.222 54.644 54.840 0.044 0.000 1.013 42 L CB 0.298 42.383 42.059 0.043 0.000 1.326 42 L HN 0.082 nan 8.230 nan 0.000 0.525 43 D N 0.884 121.307 120.400 0.039 0.000 2.178 43 D HA -0.180 4.461 4.640 0.002 0.000 0.201 43 D C 1.647 177.973 176.300 0.042 0.000 0.980 43 D CA 1.377 55.399 54.000 0.038 0.000 0.842 43 D CB 0.183 41.000 40.800 0.029 0.000 0.948 43 D HN 0.462 nan 8.370 nan 0.000 0.472 44 D N 0.143 120.569 120.400 0.042 0.000 2.162 44 D HA -0.118 4.523 4.640 0.002 0.000 0.203 44 D C 2.138 178.484 176.300 0.077 0.000 0.967 44 D CA 0.167 54.194 54.000 0.045 0.000 0.840 44 D CB -0.828 39.990 40.800 0.030 0.000 0.972 44 D HN 0.189 nan 8.370 nan 0.000 0.482 45 L N 0.625 121.901 121.223 0.089 0.000 2.046 45 L HA -0.102 4.239 4.340 0.002 0.000 0.208 45 L C 2.205 179.177 176.870 0.170 0.000 1.077 45 L CA 1.203 56.123 54.840 0.132 0.000 0.747 45 L CB -0.145 41.958 42.059 0.073 0.000 0.896 45 L HN -0.072 nan 8.230 nan 0.000 0.432 46 V N -0.292 119.689 119.914 0.111 0.000 2.379 46 V HA -0.162 3.959 4.120 0.002 0.000 0.245 46 V C 2.668 178.820 176.094 0.096 0.000 1.044 46 V CA 1.406 63.770 62.300 0.107 0.000 1.036 46 V CB -1.105 30.764 31.823 0.076 0.000 0.664 46 V HN 0.558 nan 8.190 nan 0.000 0.453 47 A N -0.321 122.540 122.820 0.068 0.000 2.119 47 A HA 0.123 4.444 4.320 0.002 0.000 0.217 47 A C 2.219 179.808 177.584 0.009 0.000 1.153 47 A CA 1.624 53.682 52.037 0.035 0.000 0.692 47 A CB -0.361 18.652 19.000 0.022 0.000 0.799 47 A HN 0.543 nan 8.150 nan 0.000 0.458 48 A N -2.221 120.614 122.820 0.025 0.000 2.095 48 A HA 0.359 4.681 4.320 0.002 0.000 0.212 48 A C 0.487 177.890 177.584 -0.302 0.000 1.162 48 A CA 0.357 52.326 52.037 -0.113 0.000 0.753 48 A CB -0.010 18.949 19.000 -0.068 0.000 0.840 48 A HN 0.460 nan 8.150 nan 0.000 0.468 49 Y N -0.861 119.445 120.300 0.010 0.000 2.511 49 Y HA 0.312 4.863 4.550 0.002 0.000 0.356 49 Y C -2.095 173.819 175.900 0.022 0.000 1.002 49 Y CA -1.885 56.223 58.100 0.013 0.000 1.127 49 Y CB 0.967 39.433 38.460 0.010 0.000 1.137 49 Y HN 0.188 nan 8.280 nan 0.000 0.652 50 P HA -0.105 nan 4.420 nan 0.000 0.225 50 P C 0.698 178.053 177.300 0.093 0.000 1.148 50 P CA 1.500 64.650 63.100 0.083 0.000 0.779 50 P CB 0.511 32.235 31.700 0.041 0.000 0.780 51 D N -1.477 118.988 120.400 0.108 0.000 2.355 51 D HA 0.104 4.745 4.640 0.002 0.000 0.206 51 D C 1.557 177.932 176.300 0.126 0.000 1.010 51 D CA 0.540 54.599 54.000 0.098 0.000 0.875 51 D CB 0.259 41.107 40.800 0.080 0.000 0.966 51 D HN 0.195 nan 8.370 nan 0.000 0.512 52 R N -0.340 120.253 120.500 0.155 0.000 2.531 52 R HA 0.436 4.778 4.340 0.002 0.000 0.316 52 R C -0.094 176.263 176.300 0.094 0.000 0.955 52 R CA -0.097 56.083 56.100 0.134 0.000 1.120 52 R CB 1.973 32.342 30.300 0.116 0.000 1.361 52 R HN -0.095 nan 8.270 nan 0.000 0.534 53 A N 1.342 124.230 122.820 0.114 0.000 2.386 53 A HA 0.571 4.893 4.320 0.002 0.000 0.311 53 A C -1.202 176.444 177.584 0.102 0.000 1.068 53 A CA -0.470 51.610 52.037 0.071 0.000 0.743 53 A CB 1.817 20.844 19.000 0.045 0.000 1.258 53 A HN 0.116 nan 8.150 nan 0.000 0.429 54 E N 0.922 121.174 120.200 0.087 0.000 2.314 54 E HA 0.647 4.998 4.350 0.002 0.000 0.272 54 E C -0.937 175.702 176.600 0.065 0.000 0.884 54 E CA -0.747 55.715 56.400 0.103 0.000 0.753 54 E CB 2.089 31.895 29.700 0.177 0.000 1.213 54 E HN 0.954 nan 8.360 nan 0.000 0.432 55 A N 4.699 127.556 122.820 0.063 0.000 2.317 55 A HA 0.711 5.032 4.320 0.002 0.000 0.327 55 A C -0.775 176.839 177.584 0.050 0.000 1.178 55 A CA -0.520 51.546 52.037 0.049 0.000 0.817 55 A CB 0.489 19.516 19.000 0.045 0.000 1.189 55 A HN 0.585 nan 8.150 nan 0.000 0.489 56 I N 0.985 121.580 120.570 0.042 0.000 2.647 56 I HA 0.254 4.426 4.170 0.002 0.000 0.295 56 I C 0.365 176.501 176.117 0.031 0.000 1.078 56 I CA -0.608 60.716 61.300 0.040 0.000 1.048 56 I CB 2.348 40.375 38.000 0.044 0.000 1.239 56 I HN 0.583 nan 8.210 nan 0.000 0.421 57 S N 5.778 121.495 115.700 0.028 0.000 2.465 57 S HA 0.434 4.906 4.470 0.002 0.000 0.280 57 S C -0.775 173.836 174.600 0.020 0.000 1.232 57 S CA -0.136 58.077 58.200 0.023 0.000 1.066 57 S CB -0.170 63.042 63.200 0.020 0.000 0.929 57 S HN 0.381 nan 8.310 nan 0.000 0.494 58 L N 5.487 126.720 121.223 0.018 0.000 2.516 58 L HA 0.530 4.871 4.340 0.002 0.000 0.267 58 L C -1.423 175.454 176.870 0.011 0.000 0.957 58 L CA -0.346 54.503 54.840 0.014 0.000 0.860 58 L CB 2.146 44.213 42.059 0.015 0.000 1.265 58 L HN 0.512 nan 8.230 nan 0.000 0.403 59 D N 3.832 124.236 120.400 0.008 0.000 2.396 59 D HA 0.196 4.837 4.640 0.002 0.000 0.225 59 D C 0.879 177.181 176.300 0.004 0.000 1.121 59 D CA -0.102 53.900 54.000 0.003 0.000 0.853 59 D CB 1.797 42.597 40.800 -0.001 0.000 1.043 59 D HN 0.423 nan 8.370 nan 0.000 0.500 60 V N 3.479 123.396 119.914 0.005 0.000 3.026 60 V HA -0.152 3.969 4.120 0.002 0.000 0.265 60 V C 2.251 178.354 176.094 0.014 0.000 1.121 60 V CA 1.480 63.785 62.300 0.009 0.000 1.142 60 V CB -0.385 31.442 31.823 0.008 0.000 0.730 60 V HN 0.593 nan 8.190 nan 0.000 0.503 61 T N -1.155 113.402 114.554 0.005 0.000 3.055 61 T HA -0.059 4.292 4.350 0.002 0.000 0.265 61 T C 0.812 175.516 174.700 0.006 0.000 1.111 61 T CA 0.680 62.785 62.100 0.008 0.000 1.118 61 T CB -0.209 68.654 68.868 -0.009 0.000 0.909 61 T HN 0.418 nan 8.240 nan 0.000 0.501 62 D N 0.437 120.839 120.400 0.003 0.000 2.454 62 D HA 0.346 4.987 4.640 0.002 0.000 0.225 62 D C 1.332 177.632 176.300 -0.000 0.000 1.081 62 D CA -0.347 53.651 54.000 -0.003 0.000 0.864 62 D CB 0.940 41.738 40.800 -0.004 0.000 1.040 62 D HN 0.177 nan 8.370 nan 0.000 0.517 63 G N 3.254 112.051 108.800 -0.005 0.000 2.442 63 G HA2 -0.283 3.678 3.960 0.002 0.000 0.219 63 G HA3 -0.283 3.678 3.960 0.002 0.000 0.219 63 G C 1.338 176.234 174.900 -0.006 0.000 1.141 63 G CA 0.543 45.641 45.100 -0.004 0.000 0.763 63 G HN 0.406 nan 8.290 nan 0.000 0.554 64 E N 0.047 120.242 120.200 -0.010 0.000 2.051 64 E HA -0.064 4.287 4.350 0.002 0.000 0.192 64 E C 2.521 179.120 176.600 -0.003 0.000 0.991 64 E CA 0.803 57.198 56.400 -0.009 0.000 0.799 64 E CB -0.250 29.444 29.700 -0.011 0.000 0.748 64 E HN 0.280 nan 8.360 nan 0.000 0.449 65 R N 0.456 120.956 120.500 -0.001 0.000 2.096 65 R HA -0.008 4.334 4.340 0.002 0.000 0.235 65 R C 2.130 178.433 176.300 0.006 0.000 1.127 65 R CA 1.045 57.147 56.100 0.003 0.000 0.968 65 R CB -0.642 29.661 30.300 0.004 0.000 0.861 65 R HN 0.239 nan 8.270 nan 0.000 0.440 66 I N 0.552 121.125 120.570 0.005 0.000 2.163 66 I HA -0.304 3.867 4.170 0.002 0.000 0.243 66 I C 1.435 177.555 176.117 0.005 0.000 1.085 66 I CA 1.748 63.052 61.300 0.007 0.000 1.347 66 I CB -0.348 37.657 38.000 0.009 0.000 1.044 66 I HN 0.189 nan 8.210 nan 0.000 0.408 67 D N 0.331 120.733 120.400 0.003 0.000 2.117 67 D HA -0.133 4.509 4.640 0.002 0.000 0.197 67 D C 2.354 178.657 176.300 0.005 0.000 0.987 67 D CA 1.082 55.083 54.000 0.001 0.000 0.829 67 D CB -0.426 40.373 40.800 -0.002 0.000 0.961 67 D HN 0.155 nan 8.370 nan 0.000 0.460 68 V N 0.690 120.608 119.914 0.006 0.000 2.295 68 V HA -0.203 3.919 4.120 0.002 0.000 0.246 68 V C 2.643 178.747 176.094 0.016 0.000 1.049 68 V CA 1.100 63.406 62.300 0.010 0.000 1.024 68 V CB -0.445 31.383 31.823 0.009 0.000 0.648 68 V HN 0.063 nan 8.190 nan 0.000 0.447 69 V N 0.163 120.087 119.914 0.017 0.000 2.307 69 V HA -0.212 3.909 4.120 0.002 0.000 0.245 69 V C 2.715 178.824 176.094 0.024 0.000 1.045 69 V CA 1.874 64.188 62.300 0.023 0.000 1.024 69 V CB -1.119 30.715 31.823 0.020 0.000 0.651 69 V HN 0.548 nan 8.190 nan 0.000 0.449 70 A N 0.137 122.966 122.820 0.014 0.000 1.908 70 A HA -0.194 4.127 4.320 0.002 0.000 0.218 70 A C 2.397 179.993 177.584 0.019 0.000 1.181 70 A CA 2.381 54.424 52.037 0.010 0.000 0.627 70 A CB -0.808 18.192 19.000 0.001 0.000 0.818 70 A HN 0.588 nan 8.150 nan 0.000 0.445 71 A N -0.483 122.348 122.820 0.018 0.000 1.929 71 A HA -0.116 4.205 4.320 0.002 0.000 0.216 71 A C 1.839 179.444 177.584 0.034 0.000 1.176 71 A CA 2.029 54.078 52.037 0.020 0.000 0.628 71 A CB -0.555 18.452 19.000 0.012 0.000 0.816 71 A HN 0.554 nan 8.150 nan 0.000 0.444 72 D N -0.603 119.822 120.400 0.042 0.000 2.149 72 D HA -0.092 4.549 4.640 0.002 0.000 0.201 72 D C 1.763 178.126 176.300 0.105 0.000 0.972 72 D CA 1.398 55.432 54.000 0.057 0.000 0.835 72 D CB -0.022 40.809 40.800 0.053 0.000 0.966 72 D HN 0.129 nan 8.370 nan 0.000 0.476 73 V N 0.534 120.520 119.914 0.121 0.000 2.358 73 V HA -0.174 3.947 4.120 0.002 0.000 0.246 73 V C 2.648 178.870 176.094 0.215 0.000 1.047 73 V CA 1.108 63.531 62.300 0.204 0.000 1.035 73 V CB -0.460 31.406 31.823 0.071 0.000 0.658 73 V HN 0.321 nan 8.190 nan 0.000 0.452 74 L N -0.028 121.258 121.223 0.106 0.000 2.083 74 L HA -0.179 4.162 4.340 0.002 0.000 0.209 74 L C 2.713 179.631 176.870 0.079 0.000 1.083 74 L CA 1.612 56.501 54.840 0.082 0.000 0.752 74 L CB -0.755 41.327 42.059 0.037 0.000 0.899 74 L HN 0.387 nan 8.230 nan 0.000 0.433 75 A N 0.081 122.939 122.820 0.063 0.000 1.873 75 A HA -0.176 4.145 4.320 0.002 0.000 0.215 75 A C 2.364 179.957 177.584 0.014 0.000 1.186 75 A CA 1.401 53.457 52.037 0.032 0.000 0.616 75 A CB -0.362 18.650 19.000 0.021 0.000 0.823 75 A HN 0.326 nan 8.150 nan 0.000 0.442 76 R N -2.554 117.956 120.500 0.017 0.000 2.161 76 R HA 0.050 4.391 4.340 0.002 0.000 0.213 76 R C 1.404 177.548 176.300 -0.260 0.000 1.055 76 R CA 1.132 57.160 56.100 -0.121 0.000 0.996 76 R CB -0.146 30.057 30.300 -0.161 0.000 0.901 76 R HN 0.679 nan 8.270 nan 0.000 0.456 77 Y N -1.173 119.133 120.300 0.011 0.000 2.481 77 Y HA 0.238 4.789 4.550 0.002 0.000 0.258 77 Y C 1.758 177.664 175.900 0.009 0.000 1.103 77 Y CA 0.476 58.584 58.100 0.014 0.000 1.287 77 Y CB 0.841 39.312 38.460 0.019 0.000 1.108 77 Y HN 0.226 nan 8.280 nan 0.000 0.529 78 G N 1.239 110.114 108.800 0.125 0.000 2.245 78 G HA2 -0.323 3.639 3.960 0.002 0.000 0.264 78 G HA3 -0.323 3.639 3.960 0.002 0.000 0.264 78 G C 0.317 175.257 174.900 0.065 0.000 0.985 78 G CA 0.506 45.649 45.100 0.071 0.000 0.625 78 G HN 0.513 nan 8.290 nan 0.000 0.536 79 R N -2.464 118.090 120.500 0.090 0.000 2.753 79 R HA 0.611 4.952 4.340 0.002 0.000 0.272 79 R C -1.837 174.473 176.300 0.017 0.000 1.034 79 R CA -0.865 55.259 56.100 0.039 0.000 0.869 79 R CB 0.984 31.299 30.300 0.025 0.000 1.264 79 R HN 0.484 nan 8.270 nan 0.000 0.481 80 V N 1.907 121.803 119.914 -0.030 0.000 2.444 80 V HA 0.235 4.356 4.120 0.002 0.000 0.294 80 V C -0.238 175.792 176.094 -0.108 0.000 1.022 80 V CA -0.517 61.737 62.300 -0.078 0.000 0.850 80 V CB 1.663 33.433 31.823 -0.089 0.000 0.992 80 V HN 0.881 nan 8.190 nan 0.000 0.426 81 D N 2.533 122.844 120.400 -0.147 0.000 2.201 81 D HA 0.061 4.702 4.640 0.002 0.000 0.209 81 D C 0.292 176.395 176.300 -0.328 0.000 0.961 81 D CA 1.315 55.200 54.000 -0.192 0.000 0.861 81 D CB 0.976 41.679 40.800 -0.162 0.000 0.997 81 D HN 0.355 nan 8.370 nan 0.000 0.486 82 V N 2.188 121.795 119.914 -0.512 0.000 2.483 82 V HA 0.269 4.390 4.120 0.002 0.000 0.297 82 V C -0.568 175.265 176.094 -0.435 0.000 1.027 82 V CA -0.907 60.971 62.300 -0.703 0.000 0.855 82 V CB 2.327 33.149 31.823 -1.668 0.000 0.995 82 V HN -0.033 nan 8.190 nan 0.000 0.424 83 L N 6.737 127.790 121.223 -0.284 0.000 2.282 83 L HA 0.737 5.078 4.340 0.002 0.000 0.288 83 L C -0.531 176.270 176.870 -0.116 0.000 1.033 83 L CA 0.096 54.844 54.840 -0.153 0.000 0.807 83 L CB 1.632 43.627 42.059 -0.108 0.000 1.209 83 L HN 0.455 nan 8.230 nan 0.000 0.423 84 V N 5.005 124.900 119.914 -0.032 0.000 2.378 84 V HA 0.391 4.512 4.120 0.002 0.000 0.288 84 V C -0.262 175.839 176.094 0.012 0.000 1.016 84 V CA -0.619 61.692 62.300 0.018 0.000 0.840 84 V CB 1.374 33.274 31.823 0.128 0.000 0.994 84 V HN 0.788 nan 8.190 nan 0.000 0.431 85 N N 3.662 122.355 118.700 -0.012 0.000 2.521 85 N HA 0.214 4.955 4.740 0.002 0.000 0.236 85 N C 0.691 176.187 175.510 -0.023 0.000 1.067 85 N CA -0.215 52.824 53.050 -0.019 0.000 0.939 85 N CB 0.370 38.834 38.487 -0.038 0.000 1.201 85 N HN 0.710 nan 8.380 nan 0.000 0.511 86 N N 1.587 120.288 118.700 0.001 0.000 2.210 86 N HA 0.159 4.900 4.740 0.002 0.000 0.203 86 N C -0.140 175.378 175.510 0.013 0.000 1.175 86 N CA -0.257 52.792 53.050 -0.001 0.000 0.894 86 N CB 0.491 39.001 38.487 0.037 0.000 1.041 86 N HN 0.469 nan 8.380 nan 0.000 0.506 87 A N -0.003 122.832 122.820 0.025 0.000 2.587 87 A HA 0.501 4.822 4.320 0.002 0.000 0.235 87 A C 0.841 178.470 177.584 0.075 0.000 1.044 87 A CA 0.941 53.001 52.037 0.038 0.000 0.754 87 A CB -0.574 18.441 19.000 0.026 0.000 0.968 87 A HN 0.501 nan 8.150 nan 0.000 0.509 88 G N 1.136 109.988 108.800 0.087 0.000 2.324 88 G HA2 0.589 4.550 3.960 0.002 0.000 0.293 88 G HA3 0.589 4.550 3.960 0.002 0.000 0.293 88 G C -0.961 174.029 174.900 0.151 0.000 1.297 88 G CA -0.293 44.925 45.100 0.197 0.000 0.853 88 G HN 1.634 nan 8.290 nan 0.000 0.535 89 R N -1.697 118.952 120.500 0.249 0.000 2.734 89 R HA 0.776 5.117 4.340 0.002 0.000 0.271 89 R C -1.162 175.227 176.300 0.148 0.000 1.021 89 R CA -0.783 55.385 56.100 0.113 0.000 0.893 89 R CB 1.166 31.470 30.300 0.006 0.000 1.244 89 R HN 0.526 nan 8.270 nan 0.000 0.464 90 T N 1.433 115.988 114.554 0.001 0.000 2.882 90 T HA 0.290 4.641 4.350 0.002 0.000 0.287 90 T C -0.911 173.659 174.700 -0.216 0.000 0.992 90 T CA -0.352 61.655 62.100 -0.154 0.000 1.076 90 T CB 1.088 69.852 68.868 -0.175 0.000 0.961 90 T HN 0.490 nan 8.240 nan 0.000 0.490 91 Q N 2.175 121.823 119.800 -0.253 0.000 2.268 91 Q HA 0.590 4.932 4.340 0.002 0.000 0.266 91 Q C -2.105 173.790 176.000 -0.175 0.000 1.006 91 Q CA -0.564 55.114 55.803 -0.208 0.000 0.824 91 Q CB 1.551 30.258 28.738 -0.052 0.000 1.306 91 Q HN 0.475 nan 8.270 nan 0.000 0.424 92 V N 2.604 122.389 119.914 -0.215 0.000 2.577 92 V HA 0.972 5.093 4.120 0.002 0.000 0.303 92 V C -0.104 176.012 176.094 0.036 0.000 1.042 92 V CA -0.067 62.246 62.300 0.022 0.000 0.872 92 V CB 1.765 33.701 31.823 0.187 0.000 0.998 92 V HN 0.865 nan 8.190 nan 0.000 0.423 93 G N 2.852 111.696 108.800 0.072 0.000 2.556 93 G HA2 0.657 4.618 3.960 0.002 0.000 0.294 93 G HA3 0.657 4.618 3.960 0.002 0.000 0.294 93 G C -0.719 174.186 174.900 0.009 0.000 1.516 93 G CA -0.098 45.024 45.100 0.036 0.000 0.824 93 G HN 1.078 nan 8.290 nan 0.000 0.535 94 A N 0.687 123.463 122.820 -0.074 0.000 2.531 94 A HA 0.434 4.755 4.320 0.002 0.000 0.236 94 A C 1.174 178.674 177.584 -0.140 0.000 1.062 94 A CA 0.546 52.442 52.037 -0.236 0.000 0.760 94 A CB -0.032 18.541 19.000 -0.711 0.000 0.995 94 A HN 1.611 nan 8.150 nan 0.000 0.501 95 F N 1.177 121.003 119.950 -0.207 0.000 2.063 95 F HA -0.262 4.267 4.527 0.002 0.000 0.298 95 F C 2.024 177.766 175.800 -0.097 0.000 1.109 95 F CA 2.691 60.628 58.000 -0.104 0.000 1.212 95 F CB -0.054 38.912 39.000 -0.057 0.000 0.973 95 F HN 0.830 nan 8.300 nan 0.000 0.480 96 E N -0.546 119.681 120.200 0.044 0.000 2.204 96 E HA -0.260 4.092 4.350 0.002 0.000 0.195 96 E C 1.819 178.379 176.600 -0.065 0.000 0.990 96 E CA 1.146 57.559 56.400 0.022 0.000 0.821 96 E CB -0.106 29.691 29.700 0.162 0.000 0.750 96 E HN 0.430 nan 8.360 nan 0.000 0.477 97 E N -0.190 119.944 120.200 -0.109 0.000 2.371 97 E HA 0.005 4.357 4.350 0.002 0.000 0.194 97 E C -0.328 176.246 176.600 -0.044 0.000 1.012 97 E CA 0.322 56.694 56.400 -0.047 0.000 0.860 97 E CB 0.353 30.033 29.700 -0.033 0.000 0.811 97 E HN -0.061 nan 8.360 nan 0.000 0.502 98 T N 1.466 115.954 114.554 -0.110 0.000 2.779 98 T HA 0.168 4.519 4.350 0.002 0.000 0.296 98 T C 0.109 174.739 174.700 -0.116 0.000 0.938 98 T CA 0.087 62.128 62.100 -0.099 0.000 1.119 98 T CB 0.813 69.590 68.868 -0.153 0.000 0.891 98 T HN 0.246 nan 8.240 nan 0.000 0.526 99 T N 0.599 115.118 114.554 -0.058 0.000 2.882 99 T HA 0.264 4.615 4.350 0.002 0.000 0.287 99 T C 1.301 175.959 174.700 -0.070 0.000 1.014 99 T CA -0.830 61.234 62.100 -0.059 0.000 1.049 99 T CB 1.145 69.991 68.868 -0.035 0.000 1.001 99 T HN 0.655 nan 8.240 nan 0.000 0.525 100 E N 0.486 120.647 120.200 -0.064 0.000 2.110 100 E HA -0.204 4.147 4.350 0.002 0.000 0.193 100 E C 2.308 178.886 176.600 -0.036 0.000 0.988 100 E CA 0.882 57.250 56.400 -0.054 0.000 0.804 100 E CB -0.037 29.634 29.700 -0.049 0.000 0.745 100 E HN 0.714 nan 8.360 nan 0.000 0.458 101 R N 0.436 120.911 120.500 -0.040 0.000 2.081 101 R HA -0.177 4.164 4.340 0.002 0.000 0.235 101 R C 2.041 178.314 176.300 -0.045 0.000 1.131 101 R CA 1.929 58.004 56.100 -0.042 0.000 0.960 101 R CB 0.005 30.274 30.300 -0.052 0.000 0.856 101 R HN 0.215 nan 8.270 nan 0.000 0.436 102 E N 0.076 120.243 120.200 -0.055 0.000 2.106 102 E HA -0.201 4.151 4.350 0.002 0.000 0.192 102 E C 1.891 178.475 176.600 -0.027 0.000 0.984 102 E CA 1.025 57.387 56.400 -0.063 0.000 0.806 102 E CB -0.072 29.598 29.700 -0.051 0.000 0.750 102 E HN 0.174 nan 8.360 nan 0.000 0.458 103 L N 1.246 122.469 121.223 0.000 0.000 1.994 103 L HA -0.170 4.171 4.340 0.002 0.000 0.208 103 L C 2.140 179.123 176.870 0.188 0.000 1.071 103 L CA 1.767 56.655 54.840 0.081 0.000 0.745 103 L CB -0.166 41.928 42.059 0.059 0.000 0.892 103 L HN -0.080 nan 8.230 nan 0.000 0.431 104 R N -0.535 120.032 120.500 0.112 0.000 2.081 104 R HA -0.159 4.182 4.340 0.002 0.000 0.235 104 R C 1.926 178.308 176.300 0.138 0.000 1.131 104 R CA 1.463 57.649 56.100 0.143 0.000 0.960 104 R CB -0.548 29.786 30.300 0.057 0.000 0.856 104 R HN 0.423 nan 8.270 nan 0.000 0.436 105 D N 0.734 121.158 120.400 0.039 0.000 2.104 105 D HA -0.173 4.468 4.640 0.002 0.000 0.194 105 D C 1.779 178.036 176.300 -0.072 0.000 0.994 105 D CA 0.989 54.978 54.000 -0.018 0.000 0.830 105 D CB -0.219 40.540 40.800 -0.068 0.000 0.959 105 D HN 0.030 nan 8.370 nan 0.000 0.452 106 L N -0.397 120.758 121.223 -0.114 0.000 2.083 106 L HA -0.089 4.252 4.340 0.002 0.000 0.209 106 L C 2.022 178.671 176.870 -0.369 0.000 1.083 106 L CA 1.285 55.936 54.840 -0.315 0.000 0.752 106 L CB -0.491 41.399 42.059 -0.282 0.000 0.899 106 L HN -0.059 nan 8.230 nan 0.000 0.433 107 F N -0.329 119.518 119.950 -0.172 0.000 2.186 107 F HA -0.157 4.372 4.527 0.002 0.000 0.299 107 F C 2.477 178.192 175.800 -0.142 0.000 1.090 107 F CA 1.155 59.031 58.000 -0.207 0.000 1.307 107 F CB -0.284 38.621 39.000 -0.158 0.000 1.019 107 F HN 0.093 nan 8.300 nan 0.000 0.489 108 E N 0.390 120.726 120.200 0.226 0.000 2.038 108 E HA -0.221 4.130 4.350 0.002 0.000 0.195 108 E C 2.409 179.037 176.600 0.047 0.000 1.000 108 E CA 1.357 57.893 56.400 0.227 0.000 0.803 108 E CB -0.824 28.954 29.700 0.130 0.000 0.750 108 E HN 0.382 nan 8.360 nan 0.000 0.448 109 L N -0.391 120.768 121.223 -0.106 0.000 2.056 109 L HA -0.164 4.177 4.340 0.002 0.000 0.207 109 L C 2.204 179.003 176.870 -0.118 0.000 1.078 109 L CA 1.364 56.102 54.840 -0.169 0.000 0.749 109 L CB -0.295 41.562 42.059 -0.337 0.000 0.901 109 L HN 0.226 nan 8.230 nan 0.000 0.433 110 H N -2.825 116.134 119.070 -0.186 0.000 2.592 110 H HA 0.135 4.692 4.556 0.002 0.000 0.265 110 H C 1.276 176.444 175.328 -0.267 0.000 0.955 110 H CA 0.053 55.942 56.048 -0.265 0.000 1.175 110 H CB 0.948 30.462 29.762 -0.413 0.000 1.433 110 H HN 0.074 nan 8.280 nan 0.000 0.537 111 V N -1.074 118.751 119.914 -0.150 0.000 3.658 111 V HA -0.059 4.062 4.120 0.002 0.000 0.197 111 V C 1.241 177.236 176.094 -0.165 0.000 1.295 111 V CA 0.177 62.333 62.300 -0.240 0.000 1.298 111 V CB -0.454 31.126 31.823 -0.404 0.000 1.347 111 V HN 0.105 nan 8.190 nan 0.000 0.548 112 F N 2.391 122.371 119.950 0.050 0.000 2.102 112 F HA 0.040 4.568 4.527 0.002 0.000 0.298 112 F C 2.416 178.217 175.800 0.002 0.000 1.105 112 F CA 1.696 59.710 58.000 0.022 0.000 1.239 112 F CB -1.459 37.552 39.000 0.019 0.000 0.991 112 F HN 0.236 nan 8.300 nan 0.000 0.474 113 G N 0.683 109.585 108.800 0.169 0.000 2.511 113 G HA2 -0.210 3.751 3.960 0.002 0.000 0.216 113 G HA3 -0.210 3.751 3.960 0.002 0.000 0.216 113 G C -0.602 174.326 174.900 0.046 0.000 1.218 113 G CA 0.865 46.014 45.100 0.083 0.000 0.788 113 G HN 0.221 nan 8.290 nan 0.000 0.560 114 P HA -0.084 nan 4.420 nan 0.000 0.216 114 P C 2.183 179.484 177.300 0.001 0.000 1.153 114 P CA 2.121 65.219 63.100 -0.003 0.000 0.858 114 P CB -0.196 31.486 31.700 -0.030 0.000 0.789 115 A N -0.280 122.550 122.820 0.016 0.000 1.902 115 A HA -0.220 4.101 4.320 0.002 0.000 0.217 115 A C 2.433 180.038 177.584 0.035 0.000 1.181 115 A CA 1.657 53.710 52.037 0.027 0.000 0.623 115 A CB -1.178 17.855 19.000 0.054 0.000 0.818 115 A HN 0.030 nan 8.150 nan 0.000 0.443 116 R N -0.925 119.607 120.500 0.053 0.000 2.081 116 R HA -0.120 4.222 4.340 0.002 0.000 0.235 116 R C 2.060 178.369 176.300 0.015 0.000 1.131 116 R CA 1.668 57.790 56.100 0.037 0.000 0.960 116 R CB -0.376 29.950 30.300 0.042 0.000 0.856 116 R HN 0.443 nan 8.270 nan 0.000 0.436 117 L N 0.632 121.862 121.223 0.012 0.000 2.056 117 L HA -0.096 4.245 4.340 0.002 0.000 0.207 117 L C 1.925 178.788 176.870 -0.011 0.000 1.078 117 L CA 2.004 56.844 54.840 -0.001 0.000 0.749 117 L CB -0.656 41.401 42.059 -0.002 0.000 0.901 117 L HN 0.129 nan 8.230 nan 0.000 0.433 118 T N -0.398 114.148 114.554 -0.013 0.000 2.746 118 T HA -0.171 4.180 4.350 0.002 0.000 0.267 118 T C 2.044 176.732 174.700 -0.019 0.000 1.039 118 T CA 1.392 63.479 62.100 -0.022 0.000 1.142 118 T CB -0.226 68.629 68.868 -0.022 0.000 0.866 118 T HN 0.313 nan 8.240 nan 0.000 0.444 119 R N 0.749 121.244 120.500 -0.009 0.000 2.096 119 R HA 0.051 4.392 4.340 0.002 0.000 0.235 119 R C 2.786 179.076 176.300 -0.017 0.000 1.127 119 R CA 1.220 57.314 56.100 -0.010 0.000 0.968 119 R CB -0.520 29.780 30.300 0.000 0.000 0.861 119 R HN 0.397 nan 8.270 nan 0.000 0.440 120 A N 0.745 123.557 122.820 -0.014 0.000 1.972 120 A HA -0.093 4.228 4.320 0.002 0.000 0.219 120 A C 2.002 179.571 177.584 -0.025 0.000 1.169 120 A CA 1.134 53.160 52.037 -0.017 0.000 0.635 120 A CB -0.206 18.788 19.000 -0.010 0.000 0.810 120 A HN 0.207 nan 8.150 nan 0.000 0.446 121 L N -1.442 119.762 121.223 -0.031 0.000 2.590 121 L HA 0.127 4.468 4.340 0.002 0.000 0.227 121 L C 2.129 178.968 176.870 -0.050 0.000 1.099 121 L CA -0.103 54.713 54.840 -0.040 0.000 0.872 121 L CB -0.080 41.951 42.059 -0.046 0.000 1.088 121 L HN 0.329 nan 8.230 nan 0.000 0.479 122 L N 1.454 122.648 121.223 -0.049 0.000 2.017 122 L HA -0.073 4.268 4.340 0.002 0.000 0.208 122 L C -0.381 176.438 176.870 -0.085 0.000 1.073 122 L CA 2.211 57.016 54.840 -0.058 0.000 0.745 122 L CB -1.289 40.744 42.059 -0.043 0.000 0.894 122 L HN 0.074 nan 8.230 nan 0.000 0.432 123 P HA -0.177 nan 4.420 nan 0.000 0.215 123 P C 0.173 177.409 177.300 -0.108 0.000 1.157 123 P CA 1.070 64.105 63.100 -0.108 0.000 0.868 123 P CB -0.276 31.377 31.700 -0.079 0.000 0.788 127 E N 0.942 121.030 120.200 -0.187 0.000 2.106 127 E HA -0.113 4.238 4.350 0.002 0.000 0.192 127 E C 1.815 178.376 176.600 -0.065 0.000 0.984 127 E CA 1.330 57.657 56.400 -0.121 0.000 0.806 127 E CB 0.020 29.665 29.700 -0.092 0.000 0.750 127 E HN 0.186 nan 8.360 nan 0.000 0.458 128 R N -0.137 120.331 120.500 -0.054 0.000 2.115 128 R HA -0.061 4.280 4.340 0.002 0.000 0.226 128 R C 1.074 177.372 176.300 -0.003 0.000 1.100 128 R CA 1.169 57.255 56.100 -0.024 0.000 0.980 128 R CB 0.036 30.322 30.300 -0.024 0.000 0.875 128 R HN 0.266 nan 8.270 nan 0.000 0.445 129 G N 0.189 108.992 108.800 0.006 0.000 2.136 129 G HA2 -0.278 3.683 3.960 0.002 0.000 0.242 129 G HA3 -0.278 3.683 3.960 0.002 0.000 0.242 129 G C -0.236 174.689 174.900 0.042 0.000 0.989 129 G CA 0.446 45.580 45.100 0.055 0.000 0.682 129 G HN 0.679 nan 8.290 nan 0.000 0.522 130 S N -1.716 113.993 115.700 0.015 0.000 2.565 130 S HA 1.015 5.486 4.470 0.002 0.000 0.269 130 S C -0.212 174.371 174.600 -0.028 0.000 1.153 130 S CA 0.306 58.506 58.200 -0.000 0.000 0.835 130 S CB 2.299 65.495 63.200 -0.006 0.000 1.122 130 S HN 2.395 nan 8.310 nan 0.000 0.462 131 G N 0.362 109.134 108.800 -0.047 0.000 2.350 131 G HA2 0.461 4.422 3.960 0.002 0.000 0.305 131 G HA3 0.461 4.422 3.960 0.002 0.000 0.305 131 G C -1.443 173.393 174.900 -0.106 0.000 1.479 131 G CA -0.520 44.525 45.100 -0.092 0.000 0.949 131 G HN 1.125 nan 8.290 nan 0.000 0.651 132 S N -1.086 114.510 115.700 -0.172 0.000 2.538 132 S HA 0.730 5.201 4.470 0.002 0.000 0.288 132 S C -0.394 174.096 174.600 -0.183 0.000 1.108 132 S CA -0.634 57.460 58.200 -0.176 0.000 0.971 132 S CB 1.992 65.046 63.200 -0.244 0.000 1.041 132 S HN 1.041 nan 8.310 nan 0.000 0.483 133 V N 3.384 123.225 119.914 -0.122 0.000 2.409 133 V HA 0.502 4.623 4.120 0.002 0.000 0.291 133 V C -0.651 175.391 176.094 -0.086 0.000 1.020 133 V CA -0.607 61.630 62.300 -0.104 0.000 0.848 133 V CB 1.560 33.341 31.823 -0.071 0.000 0.990 133 V HN 0.681 nan 8.190 nan 0.000 0.430 134 V N 4.952 124.815 119.914 -0.084 0.000 2.350 134 V HA 0.407 4.529 4.120 0.002 0.000 0.285 134 V C -0.126 175.944 176.094 -0.040 0.000 1.014 134 V CA -0.678 61.594 62.300 -0.046 0.000 0.831 134 V CB 1.379 33.193 31.823 -0.014 0.000 1.000 134 V HN 0.925 nan 8.190 nan 0.000 0.433 135 N N 5.119 123.788 118.700 -0.052 0.000 2.444 135 N HA 0.460 5.201 4.740 0.002 0.000 0.262 135 N C -0.757 174.692 175.510 -0.102 0.000 0.974 135 N CA -0.816 52.188 53.050 -0.077 0.000 0.933 135 N CB 1.512 39.944 38.487 -0.091 0.000 1.137 135 N HN 0.432 nan 8.380 nan 0.000 0.498 136 I N 2.090 122.586 120.570 -0.123 0.000 2.329 136 I HA 0.060 4.231 4.170 0.002 0.000 0.295 136 I C 1.046 177.000 176.117 -0.271 0.000 1.109 136 I CA 0.582 61.769 61.300 -0.187 0.000 1.297 136 I CB -0.246 37.639 38.000 -0.192 0.000 1.433 136 I HN 0.529 nan 8.210 nan 0.000 0.509 137 S N 4.672 120.212 115.700 -0.267 0.000 3.161 137 S HA 0.646 5.117 4.470 0.002 0.000 0.214 137 S C 0.294 174.690 174.600 -0.340 0.000 1.105 137 S CA -0.028 57.974 58.200 -0.330 0.000 1.369 137 S CB 1.117 64.165 63.200 -0.254 0.000 0.959 137 S HN 0.692 nan 8.310 nan 0.000 0.572 138 S N -1.788 113.730 115.700 -0.302 0.000 2.615 138 S HA 0.345 4.816 4.470 0.002 0.000 0.268 138 S C 0.288 174.760 174.600 -0.214 0.000 1.146 138 S CA -0.027 57.991 58.200 -0.303 0.000 0.818 138 S CB -0.127 62.837 63.200 -0.395 0.000 1.111 138 S HN 0.708 nan 8.310 nan 0.000 0.465 139 F N 0.984 120.959 119.950 0.043 0.000 2.250 139 F HA 0.230 4.758 4.527 0.002 0.000 0.301 139 F C 2.050 177.829 175.800 -0.036 0.000 1.077 139 F CA 1.308 59.336 58.000 0.046 0.000 1.348 139 F CB -1.179 37.905 39.000 0.139 0.000 1.040 139 F HN 0.572 nan 8.300 nan 0.000 0.509 140 G N 0.528 108.994 108.800 -0.557 0.000 2.501 140 G HA2 -0.094 3.867 3.960 0.002 0.000 0.220 140 G HA3 -0.094 3.867 3.960 0.002 0.000 0.220 140 G C 1.809 176.490 174.900 -0.365 0.000 1.114 140 G CA 0.542 45.402 45.100 -0.400 0.000 0.757 140 G HN 0.645 nan 8.290 nan 0.000 0.559 141 G N -0.602 108.001 108.800 -0.328 0.000 2.625 141 G HA2 0.008 3.970 3.960 0.002 0.000 0.214 141 G HA3 0.008 3.970 3.960 0.002 0.000 0.214 141 G C 1.483 176.273 174.900 -0.182 0.000 1.132 141 G CA 0.475 45.407 45.100 -0.279 0.000 0.782 141 G HN 0.533 nan 8.290 nan 0.000 0.538 142 Q N -1.260 118.448 119.800 -0.153 0.000 2.185 142 Q HA 0.353 4.694 4.340 0.002 0.000 0.234 142 Q C -0.272 175.521 176.000 -0.346 0.000 0.819 142 Q CA -0.116 55.602 55.803 -0.142 0.000 0.961 142 Q CB 0.929 29.643 28.738 -0.040 0.000 1.140 142 Q HN 0.492 nan 8.270 nan 0.000 0.492 143 L N -4.758 116.258 121.223 -0.344 0.000 2.622 143 L HA 0.808 5.149 4.340 0.002 0.000 0.258 143 L C -0.875 175.844 176.870 -0.250 0.000 0.996 143 L CA -0.715 53.852 54.840 -0.454 0.000 0.858 143 L CB 1.984 43.722 42.059 -0.536 0.000 1.449 143 L HN -0.228 nan 8.230 nan 0.000 0.411 144 S N -0.271 115.322 115.700 -0.179 0.000 2.720 144 S HA 0.985 5.457 4.470 0.002 0.000 0.287 144 S C -1.515 173.003 174.600 -0.137 0.000 1.168 144 S CA -0.256 57.771 58.200 -0.288 0.000 0.832 144 S CB 1.324 64.431 63.200 -0.155 0.000 1.166 144 S HN 1.031 nan 8.310 nan 0.000 0.493 145 F N -0.926 119.125 119.950 0.168 0.000 2.926 145 F HA 0.776 5.304 4.527 0.002 0.000 0.321 145 F C -0.359 175.523 175.800 0.137 0.000 1.168 145 F CA -1.322 56.754 58.000 0.127 0.000 0.890 145 F CB 0.421 39.479 39.000 0.096 0.000 1.357 145 F HN 0.663 nan 8.300 nan 0.000 0.468 146 A N 0.739 123.820 122.820 0.435 0.000 2.566 146 A HA 0.405 4.726 4.320 0.002 0.000 0.245 146 A C 1.366 179.135 177.584 0.309 0.000 1.056 146 A CA 1.163 53.377 52.037 0.294 0.000 0.757 146 A CB -1.238 17.901 19.000 0.232 0.000 0.979 146 A HN 2.467 nan 8.150 nan 0.000 0.508 147 G N 1.098 110.032 108.800 0.224 0.000 2.199 147 G HA2 -0.298 3.663 3.960 0.002 0.000 0.254 147 G HA3 -0.298 3.663 3.960 0.002 0.000 0.254 147 G C 0.462 175.545 174.900 0.306 0.000 0.982 147 G CA 0.709 45.938 45.100 0.215 0.000 0.632 147 G HN 0.982 nan 8.290 nan 0.000 0.529 148 F N 1.663 121.620 119.950 0.011 0.000 2.654 148 F HA 0.227 4.755 4.527 0.002 0.000 0.303 148 F C 2.352 178.101 175.800 -0.085 0.000 1.099 148 F CA 0.702 58.641 58.000 -0.102 0.000 1.270 148 F CB 0.519 39.287 39.000 -0.387 0.000 1.024 148 F HN 0.292 nan 8.300 nan 0.000 0.548 149 S N 0.426 116.177 115.700 0.086 0.000 2.356 149 S HA -0.229 4.242 4.470 0.002 0.000 0.223 149 S C 2.277 176.870 174.600 -0.011 0.000 1.032 149 S CA 1.089 59.324 58.200 0.058 0.000 1.005 149 S CB -0.672 62.648 63.200 0.202 0.000 0.867 149 S HN 0.288 nan 8.310 nan 0.000 0.449 150 A N 0.892 123.702 122.820 -0.016 0.000 1.858 150 A HA -0.028 4.293 4.320 0.002 0.000 0.216 150 A C 2.114 179.566 177.584 -0.220 0.000 1.190 150 A CA 1.632 53.624 52.037 -0.075 0.000 0.617 150 A CB -1.447 17.521 19.000 -0.053 0.000 0.827 150 A HN 0.661 nan 8.150 nan 0.000 0.443 151 Y N 1.277 121.337 120.300 -0.400 0.000 2.097 151 Y HA -0.239 4.312 4.550 0.002 0.000 0.282 151 Y C 2.844 178.361 175.900 -0.638 0.000 1.152 151 Y CA 2.101 59.850 58.100 -0.585 0.000 1.136 151 Y CB -0.493 37.414 38.460 -0.922 0.000 0.975 151 Y HN 0.303 nan 8.280 nan 0.000 0.498 152 S N 0.299 115.652 115.700 -0.579 0.000 2.370 152 S HA -0.251 4.221 4.470 0.002 0.000 0.226 152 S C 2.243 176.590 174.600 -0.422 0.000 1.033 152 S CA 1.079 58.966 58.200 -0.522 0.000 1.011 152 S CB -0.895 62.097 63.200 -0.347 0.000 0.852 152 S HN 0.654 nan 8.310 nan 0.000 0.457 153 A N 1.620 124.253 122.820 -0.311 0.000 1.908 153 A HA -0.171 4.150 4.320 0.002 0.000 0.218 153 A C 2.470 179.821 177.584 -0.388 0.000 1.181 153 A CA 2.320 54.236 52.037 -0.202 0.000 0.627 153 A CB -1.499 17.504 19.000 0.006 0.000 0.818 153 A HN 0.666 nan 8.150 nan 0.000 0.445 154 T N -2.708 111.413 114.554 -0.723 0.000 2.777 154 T HA -0.086 4.265 4.350 0.002 0.000 0.266 154 T C 1.802 176.136 174.700 -0.610 0.000 1.040 154 T CA 1.391 62.954 62.100 -0.896 0.000 1.141 154 T CB -0.170 68.177 68.868 -0.869 0.000 0.868 154 T HN 0.279 nan 8.240 nan 0.000 0.444 155 K N 1.606 121.591 120.400 -0.691 0.000 2.155 155 K HA 0.322 4.643 4.320 0.002 0.000 0.203 155 K C 2.663 179.025 176.600 -0.397 0.000 1.052 155 K CA 1.177 57.087 56.287 -0.628 0.000 0.948 155 K CB -0.915 31.094 32.500 -0.819 0.000 0.728 155 K HN 0.526 nan 8.250 nan 0.000 0.448 156 A N 1.466 124.086 122.820 -0.334 0.000 1.898 156 A HA -0.014 4.307 4.320 0.002 0.000 0.216 156 A C 2.411 179.903 177.584 -0.153 0.000 1.181 156 A CA 1.781 53.693 52.037 -0.209 0.000 0.620 156 A CB -0.555 18.347 19.000 -0.163 0.000 0.819 156 A HN 0.252 nan 8.150 nan 0.000 0.442 157 A N -0.160 122.572 122.820 -0.147 0.000 1.883 157 A HA -0.127 4.194 4.320 0.002 0.000 0.217 157 A C 2.201 179.710 177.584 -0.125 0.000 1.186 157 A CA 1.575 53.557 52.037 -0.090 0.000 0.624 157 A CB -0.677 18.319 19.000 -0.007 0.000 0.822 157 A HN 0.507 nan 8.150 nan 0.000 0.444 158 L N -0.438 120.673 121.223 -0.186 0.000 2.012 158 L HA -0.214 4.127 4.340 0.002 0.000 0.210 158 L C 2.596 179.385 176.870 -0.136 0.000 1.073 158 L CA 2.155 56.892 54.840 -0.172 0.000 0.748 158 L CB -0.580 41.342 42.059 -0.229 0.000 0.891 158 L HN 0.544 nan 8.230 nan 0.000 0.431 159 E N -0.721 119.390 120.200 -0.148 0.000 2.077 159 E HA -0.253 4.098 4.350 0.002 0.000 0.193 159 E C 2.095 178.650 176.600 -0.075 0.000 0.989 159 E CA 1.055 57.388 56.400 -0.110 0.000 0.800 159 E CB 0.003 29.634 29.700 -0.115 0.000 0.746 159 E HN 0.580 nan 8.360 nan 0.000 0.452 160 Q N 0.314 120.073 119.800 -0.069 0.000 2.187 160 Q HA -0.017 4.324 4.340 0.002 0.000 0.199 160 Q C 2.460 178.438 176.000 -0.036 0.000 0.957 160 Q CA 0.530 56.307 55.803 -0.044 0.000 0.857 160 Q CB -0.175 28.543 28.738 -0.035 0.000 0.929 160 Q HN 0.353 nan 8.270 nan 0.000 0.453 161 L N 0.532 121.729 121.223 -0.045 0.000 2.042 161 L HA -0.215 4.127 4.340 0.002 0.000 0.210 161 L C 2.394 179.244 176.870 -0.032 0.000 1.076 161 L CA 1.257 56.076 54.840 -0.034 0.000 0.749 161 L CB -0.482 41.552 42.059 -0.042 0.000 0.893 161 L HN 0.128 nan 8.230 nan 0.000 0.432 162 S N -0.588 115.085 115.700 -0.044 0.000 2.356 162 S HA -0.189 4.282 4.470 0.002 0.000 0.223 162 S C 1.799 176.383 174.600 -0.027 0.000 1.032 162 S CA 1.200 59.377 58.200 -0.039 0.000 1.005 162 S CB -0.239 62.930 63.200 -0.051 0.000 0.867 162 S HN 0.430 nan 8.310 nan 0.000 0.449 163 E N 0.791 120.975 120.200 -0.027 0.000 2.038 163 E HA -0.145 4.207 4.350 0.002 0.000 0.195 163 E C 2.406 178.998 176.600 -0.013 0.000 1.000 163 E CA 1.100 57.489 56.400 -0.018 0.000 0.803 163 E CB -0.517 29.174 29.700 -0.016 0.000 0.750 163 E HN 0.570 nan 8.360 nan 0.000 0.448 164 G N 1.648 110.441 108.800 -0.011 0.000 2.459 164 G HA2 -0.279 3.682 3.960 0.002 0.000 0.217 164 G HA3 -0.279 3.682 3.960 0.002 0.000 0.217 164 G C 1.580 176.481 174.900 0.000 0.000 1.183 164 G CA 0.864 45.961 45.100 -0.005 0.000 0.776 164 G HN 0.179 nan 8.290 nan 0.000 0.552 165 L N 1.530 122.754 121.223 0.001 0.000 2.013 165 L HA 0.001 4.342 4.340 0.002 0.000 0.212 165 L C 3.098 179.975 176.870 0.012 0.000 1.073 165 L CA 2.455 57.302 54.840 0.010 0.000 0.753 165 L CB -0.823 41.238 42.059 0.003 0.000 0.890 165 L HN 0.260 nan 8.230 nan 0.000 0.432 166 A N -0.874 121.945 122.820 -0.001 0.000 1.908 166 A HA -0.315 4.006 4.320 0.002 0.000 0.218 166 A C 2.120 179.698 177.584 -0.011 0.000 1.181 166 A CA 2.079 54.112 52.037 -0.005 0.000 0.627 166 A CB -1.112 17.881 19.000 -0.012 0.000 0.818 166 A HN 0.610 nan 8.150 nan 0.000 0.445 167 D N -0.639 119.753 120.400 -0.013 0.000 2.144 167 D HA -0.123 4.518 4.640 0.002 0.000 0.199 167 D C 1.916 178.194 176.300 -0.036 0.000 0.984 167 D CA 1.558 55.544 54.000 -0.025 0.000 0.834 167 D CB -0.155 40.634 40.800 -0.018 0.000 0.955 167 D HN 0.650 nan 8.370 nan 0.000 0.465 168 E N -0.730 119.464 120.200 -0.010 0.000 2.158 168 E HA -0.068 4.283 4.350 0.002 0.000 0.191 168 E C 1.974 178.574 176.600 0.001 0.000 0.982 168 E CA 1.088 57.491 56.400 0.006 0.000 0.823 168 E CB 0.333 30.067 29.700 0.056 0.000 0.766 168 E HN 0.356 nan 8.360 nan 0.000 0.468 169 V N -2.979 116.959 119.914 0.041 0.000 3.578 169 V HA 0.385 4.506 4.120 0.002 0.000 0.290 169 V C 1.947 178.046 176.094 0.008 0.000 1.376 169 V CA 0.478 62.868 62.300 0.151 0.000 1.083 169 V CB 0.351 32.311 31.823 0.228 0.000 0.911 169 V HN 0.126 nan 8.190 nan 0.000 0.433 170 A N 1.736 124.515 122.820 -0.070 0.000 1.903 170 A HA -0.116 4.205 4.320 0.002 0.000 0.219 170 A C 0.664 178.147 177.584 -0.170 0.000 1.191 170 A CA 2.595 54.578 52.037 -0.091 0.000 0.638 170 A CB -2.032 16.920 19.000 -0.081 0.000 0.823 170 A HN 0.626 nan 8.150 nan 0.000 0.451 171 P HA -0.118 nan 4.420 nan 0.000 0.219 171 P C 0.643 177.688 177.300 -0.425 0.000 1.146 171 P CA 0.965 63.787 63.100 -0.463 0.000 0.808 171 P CB -0.181 31.076 31.700 -0.739 0.000 0.779 172 F N -2.320 117.622 119.950 -0.014 0.000 2.765 172 F HA 0.354 4.882 4.527 0.002 0.000 0.302 172 F C 1.684 177.473 175.800 -0.019 0.000 1.111 172 F CA 0.150 58.140 58.000 -0.016 0.000 1.359 172 F CB -0.449 38.540 39.000 -0.018 0.000 1.097 172 F HN -0.067 nan 8.300 nan 0.000 0.577 173 G N 1.600 110.444 108.800 0.073 0.000 2.143 173 G HA2 -0.320 3.641 3.960 0.002 0.000 0.248 173 G HA3 -0.320 3.641 3.960 0.002 0.000 0.248 173 G C 0.135 175.060 174.900 0.043 0.000 0.991 173 G CA -0.233 44.892 45.100 0.042 0.000 0.689 173 G HN 0.356 nan 8.290 nan 0.000 0.522 174 I N 0.605 121.215 120.570 0.067 0.000 2.395 174 I HA 0.268 4.439 4.170 0.002 0.000 0.289 174 I C 0.687 176.809 176.117 0.008 0.000 1.023 174 I CA -0.269 61.054 61.300 0.039 0.000 1.350 174 I CB 1.004 39.046 38.000 0.070 0.000 1.409 174 I HN -0.027 nan 8.210 nan 0.000 0.507 175 K N 5.456 125.845 120.400 -0.018 0.000 2.201 175 K HA 0.523 4.844 4.320 0.002 0.000 0.278 175 K C -1.071 175.508 176.600 -0.034 0.000 1.027 175 K CA -0.533 55.739 56.287 -0.026 0.000 0.909 175 K CB 1.745 34.224 32.500 -0.034 0.000 1.062 175 K HN 0.295 nan 8.250 nan 0.000 0.465 176 V N 4.783 124.682 119.914 -0.025 0.000 2.378 176 V HA 0.308 4.429 4.120 0.002 0.000 0.288 176 V C -1.031 175.048 176.094 -0.025 0.000 1.016 176 V CA -0.917 61.366 62.300 -0.029 0.000 0.840 176 V CB 1.283 33.092 31.823 -0.023 0.000 0.994 176 V HN 0.519 nan 8.190 nan 0.000 0.431 177 L N 7.081 128.287 121.223 -0.029 0.000 2.343 177 L HA 0.648 4.989 4.340 0.002 0.000 0.278 177 L C -0.601 176.255 176.870 -0.023 0.000 0.996 177 L CA 0.020 54.851 54.840 -0.016 0.000 0.831 177 L CB 1.402 43.459 42.059 -0.004 0.000 1.232 177 L HN 0.558 nan 8.230 nan 0.000 0.413 178 I N 6.132 126.688 120.570 -0.023 0.000 2.297 178 I HA 0.320 4.491 4.170 0.002 0.000 0.291 178 I C -0.496 175.606 176.117 -0.025 0.000 1.033 178 I CA -0.655 60.621 61.300 -0.039 0.000 1.253 178 I CB 1.327 39.300 38.000 -0.044 0.000 1.396 178 I HN 0.263 nan 8.210 nan 0.000 0.476 179 V N 6.569 126.460 119.914 -0.038 0.000 2.407 179 V HA 0.239 4.361 4.120 0.002 0.000 0.278 179 V C 0.209 176.265 176.094 -0.064 0.000 1.037 179 V CA -0.479 61.810 62.300 -0.018 0.000 0.900 179 V CB 1.322 33.148 31.823 0.005 0.000 0.983 179 V HN 0.694 nan 8.190 nan 0.000 0.459 180 E N 6.228 126.425 120.200 -0.006 0.000 2.916 180 E HA 0.276 4.627 4.350 0.002 0.000 0.217 180 E C -2.628 174.030 176.600 0.098 0.000 1.100 180 E CA -1.600 54.806 56.400 0.010 0.000 0.891 180 E CB 1.438 31.176 29.700 0.064 0.000 1.311 180 E HN 0.524 nan 8.360 nan 0.000 0.421 181 P HA 0.088 nan 4.420 nan 0.000 0.274 181 P C 0.266 177.801 177.300 0.392 0.000 1.237 181 P CA -0.009 63.174 63.100 0.139 0.000 0.793 181 P CB 1.560 33.030 31.700 -0.383 0.000 0.977 182 G N 0.624 109.801 108.800 0.628 0.000 2.975 182 G HA2 0.507 4.468 3.960 0.002 0.000 0.159 182 G HA3 0.507 4.468 3.960 0.002 0.000 0.159 182 G C -0.584 174.689 174.900 0.621 0.000 1.525 182 G CA -0.373 45.135 45.100 0.679 0.000 1.075 182 G HN 0.650 nan 8.290 nan 0.000 0.574 183 A N -0.898 122.175 122.820 0.422 0.000 2.328 183 A HA 0.696 5.017 4.320 0.002 0.000 0.284 183 A C -1.216 176.506 177.584 0.231 0.000 1.160 183 A CA -0.308 51.933 52.037 0.340 0.000 0.818 183 A CB 0.071 19.195 19.000 0.207 0.000 1.087 183 A HN 0.336 nan 8.150 nan 0.000 0.504 184 F N 1.205 121.276 119.950 0.201 0.000 2.579 184 F HA 0.485 5.013 4.527 0.002 0.000 0.324 184 F C 0.983 176.885 175.800 0.170 0.000 1.058 184 F CA -0.895 57.229 58.000 0.207 0.000 0.944 184 F CB 1.560 40.752 39.000 0.321 0.000 1.245 184 F HN 0.494 nan 8.300 nan 0.000 0.477 185 R N 0.235 120.895 120.500 0.266 0.000 2.694 185 R HA 0.163 4.504 4.340 0.002 0.000 0.268 185 R C 0.757 177.211 176.300 0.256 0.000 1.061 185 R CA 0.668 56.892 56.100 0.207 0.000 1.133 185 R CB 0.584 30.983 30.300 0.165 0.000 1.020 185 R HN 0.867 nan 8.270 nan 0.000 0.475 186 T N -2.825 111.846 114.554 0.197 0.000 3.004 186 T HA -0.044 4.308 4.350 0.002 0.000 0.266 186 T C 1.065 175.852 174.700 0.145 0.000 0.986 186 T CA -0.220 61.997 62.100 0.195 0.000 0.902 186 T CB 0.071 69.038 68.868 0.164 0.000 1.118 186 T HN 0.549 nan 8.240 nan 0.000 0.522 187 N N 2.355 121.122 118.700 0.110 0.000 2.166 187 N HA -0.021 4.720 4.740 0.002 0.000 0.186 187 N C 1.889 177.406 175.510 0.012 0.000 1.019 187 N CA 1.876 54.960 53.050 0.057 0.000 0.856 187 N CB -1.054 37.458 38.487 0.042 0.000 0.993 187 N HN 0.540 nan 8.380 nan 0.000 0.426 188 L N -1.674 119.551 121.223 0.003 0.000 2.253 188 L HA 0.403 4.744 4.340 0.002 0.000 0.205 188 L C 1.843 178.477 176.870 -0.393 0.000 1.078 188 L CA 0.929 55.641 54.840 -0.213 0.000 0.805 188 L CB -1.313 40.578 42.059 -0.280 0.000 0.963 188 L HN 0.120 nan 8.230 nan 0.000 0.459 189 F N -0.439 119.543 119.950 0.053 0.000 2.706 189 F HA 0.566 5.095 4.527 0.002 0.000 0.313 189 F C 1.577 177.415 175.800 0.063 0.000 1.096 189 F CA -0.037 57.993 58.000 0.051 0.000 1.219 189 F CB 0.217 39.245 39.000 0.047 0.000 1.051 189 F HN 0.437 nan 8.300 nan 0.000 0.568 190 G N 1.145 110.060 108.800 0.191 0.000 2.645 190 G HA2 0.186 4.147 3.960 0.002 0.000 0.239 190 G HA3 0.186 4.147 3.960 0.002 0.000 0.239 190 G C -0.460 174.545 174.900 0.176 0.000 1.331 190 G CA -0.119 45.071 45.100 0.150 0.000 0.890 190 G HN 0.615 nan 8.290 nan 0.000 0.572 191 K N -1.493 118.991 120.400 0.141 0.000 2.578 191 K HA 0.949 5.270 4.320 0.002 0.000 0.287 191 K C 0.592 177.256 176.600 0.107 0.000 1.010 191 K CA 0.738 57.107 56.287 0.137 0.000 0.889 191 K CB 0.746 33.330 32.500 0.141 0.000 1.514 191 K HN 2.412 nan 8.250 nan 0.000 0.424 192 G N -0.137 108.720 108.800 0.094 0.000 2.651 192 G HA2 0.594 4.555 3.960 0.002 0.000 0.260 192 G HA3 0.594 4.555 3.960 0.002 0.000 0.260 192 G C 0.681 175.623 174.900 0.070 0.000 1.216 192 G CA 0.288 45.433 45.100 0.075 0.000 0.913 192 G HN 1.710 nan 8.290 nan 0.000 0.535 193 A N -0.916 121.937 122.820 0.055 0.000 2.492 193 A HA 0.569 4.890 4.320 0.002 0.000 0.236 193 A C 0.608 178.215 177.584 0.039 0.000 1.078 193 A CA 0.782 52.850 52.037 0.053 0.000 0.773 193 A CB 0.120 19.142 19.000 0.036 0.000 1.023 193 A HN 2.103 nan 8.150 nan 0.000 0.504 194 A N 0.186 123.034 122.820 0.046 0.000 2.427 194 A HA 0.596 4.917 4.320 0.002 0.000 0.298 194 A C -1.336 176.225 177.584 -0.038 0.000 1.036 194 A CA -0.313 51.696 52.037 -0.048 0.000 0.701 194 A CB 0.920 19.933 19.000 0.021 0.000 1.250 194 A HN 1.297 nan 8.150 nan 0.000 0.412 195 Y N 1.526 121.612 120.300 -0.357 0.000 2.409 195 Y HA 0.747 5.298 4.550 0.002 0.000 0.343 195 Y C -1.763 173.840 175.900 -0.495 0.000 0.973 195 Y CA -1.604 56.344 58.100 -0.253 0.000 1.064 195 Y CB 1.484 39.866 38.460 -0.129 0.000 1.207 195 Y HN 0.526 nan 8.280 nan 0.000 0.452 196 F N 3.557 123.102 119.950 -0.675 0.000 2.445 196 F HA 0.410 4.938 4.527 0.002 0.000 0.348 196 F C 0.444 175.775 175.800 -0.782 0.000 1.125 196 F CA -0.759 56.934 58.000 -0.511 0.000 0.983 196 F CB 1.582 40.433 39.000 -0.249 0.000 1.198 196 F HN 0.374 nan 8.300 nan 0.000 0.436 197 S N 1.474 116.937 115.700 -0.396 0.000 2.566 197 S HA -0.036 4.435 4.470 0.002 0.000 0.280 197 S C 0.181 174.734 174.600 -0.078 0.000 1.343 197 S CA -0.548 57.527 58.200 -0.209 0.000 1.036 197 S CB 0.398 63.590 63.200 -0.015 0.000 0.866 197 S HN 0.675 nan 8.310 nan 0.000 0.526 198 E N 1.175 121.366 120.200 -0.015 0.000 2.608 198 E HA -0.094 4.258 4.350 0.002 0.000 0.259 198 E C -0.462 176.166 176.600 0.047 0.000 0.951 198 E CA 0.445 56.861 56.400 0.026 0.000 0.945 198 E CB 0.331 30.063 29.700 0.054 0.000 0.916 198 E HN 0.467 nan 8.360 nan 0.000 0.477 199 E N 2.207 122.438 120.200 0.052 0.000 2.115 199 E HA 0.228 4.579 4.350 0.002 0.000 0.282 199 E C -0.143 176.515 176.600 0.096 0.000 0.987 199 E CA -0.235 56.215 56.400 0.084 0.000 0.797 199 E CB 1.033 30.776 29.700 0.070 0.000 1.086 199 E HN 0.626 nan 8.360 nan 0.000 0.397 200 N N 3.922 122.710 118.700 0.147 0.000 2.456 200 N HA 0.158 4.899 4.740 0.002 0.000 0.288 200 N C -1.902 173.675 175.510 0.112 0.000 1.059 200 N CA -1.693 51.435 53.050 0.130 0.000 0.946 200 N CB 0.323 38.906 38.487 0.160 0.000 1.150 200 N HN 0.148 nan 8.380 nan 0.000 0.479 201 P HA -0.324 nan 4.420 nan 0.000 0.222 201 P C 1.635 178.923 177.300 -0.020 0.000 1.155 201 P CA 2.517 65.629 63.100 0.020 0.000 0.890 201 P CB 0.153 31.857 31.700 0.007 0.000 0.790 202 A N -2.552 120.218 122.820 -0.082 0.000 1.978 202 A HA -0.207 4.114 4.320 0.002 0.000 0.220 202 A C 1.670 179.037 177.584 -0.361 0.000 1.170 202 A CA 1.665 53.537 52.037 -0.275 0.000 0.636 202 A CB -1.393 17.339 19.000 -0.447 0.000 0.810 202 A HN 0.240 nan 8.150 nan 0.000 0.448 203 Y N -1.927 118.402 120.300 0.049 0.000 2.444 203 Y HA 0.412 4.963 4.550 0.002 0.000 0.252 203 Y C 2.532 178.463 175.900 0.052 0.000 1.091 203 Y CA -0.343 57.792 58.100 0.059 0.000 1.276 203 Y CB -0.402 38.102 38.460 0.074 0.000 1.170 203 Y HN 0.252 nan 8.280 nan 0.000 0.517 204 A N 1.173 124.090 122.820 0.161 0.000 1.903 204 A HA -0.314 4.007 4.320 0.002 0.000 0.219 204 A C 2.184 179.816 177.584 0.081 0.000 1.191 204 A CA 2.759 54.859 52.037 0.105 0.000 0.638 204 A CB -1.100 17.938 19.000 0.064 0.000 0.823 204 A HN 0.474 nan 8.150 nan 0.000 0.451 205 E N -0.203 120.036 120.200 0.065 0.000 2.110 205 E HA -0.214 4.137 4.350 0.002 0.000 0.193 205 E C 2.048 178.685 176.600 0.062 0.000 0.988 205 E CA 1.716 58.145 56.400 0.047 0.000 0.804 205 E CB -0.472 29.247 29.700 0.031 0.000 0.745 205 E HN 0.597 nan 8.360 nan 0.000 0.458 206 K N -0.346 120.115 120.400 0.101 0.000 2.067 206 K HA 0.087 4.408 4.320 0.002 0.000 0.203 206 K C 2.292 178.966 176.600 0.124 0.000 1.048 206 K CA 1.105 57.463 56.287 0.118 0.000 0.954 206 K CB -0.138 32.464 32.500 0.170 0.000 0.737 206 K HN 0.339 nan 8.250 nan 0.000 0.444 207 V N 0.728 120.730 119.914 0.147 0.000 2.535 207 V HA -0.076 4.045 4.120 0.002 0.000 0.246 207 V C 2.381 178.534 176.094 0.098 0.000 1.045 207 V CA 1.738 64.121 62.300 0.139 0.000 1.058 207 V CB -0.799 31.111 31.823 0.145 0.000 0.689 207 V HN 0.382 nan 8.190 nan 0.000 0.461 208 G N 1.280 110.124 108.800 0.074 0.000 2.624 208 G HA2 -0.282 3.679 3.960 0.002 0.000 0.221 208 G HA3 -0.282 3.679 3.960 0.002 0.000 0.221 208 G C -0.220 174.687 174.900 0.013 0.000 1.169 208 G CA 1.567 46.688 45.100 0.034 0.000 0.771 208 G HN 0.493 nan 8.290 nan 0.000 0.598 209 P HA -0.009 nan 4.420 nan 0.000 0.217 209 P C 2.028 179.312 177.300 -0.026 0.000 1.150 209 P CA 1.691 64.777 63.100 -0.023 0.000 0.832 209 P CB -0.226 31.448 31.700 -0.043 0.000 0.787 210 T N -0.753 113.803 114.554 0.003 0.000 2.788 210 T HA -0.168 4.183 4.350 0.002 0.000 0.268 210 T C 1.863 176.602 174.700 0.065 0.000 1.044 210 T CA 1.075 63.184 62.100 0.014 0.000 1.139 210 T CB -0.456 68.475 68.868 0.105 0.000 0.867 210 T HN 0.138 nan 8.240 nan 0.000 0.454 211 R N 0.679 121.235 120.500 0.093 0.000 2.083 211 R HA -0.171 4.170 4.340 0.002 0.000 0.237 211 R C 2.475 178.763 176.300 -0.019 0.000 1.137 211 R CA 1.614 57.760 56.100 0.077 0.000 0.951 211 R CB -0.146 30.122 30.300 -0.053 0.000 0.851 211 R HN 0.285 nan 8.270 nan 0.000 0.434 212 Q N 0.677 120.457 119.800 -0.034 0.000 2.020 212 Q HA -0.138 4.203 4.340 0.002 0.000 0.202 212 Q C 2.100 178.103 176.000 0.004 0.000 0.982 212 Q CA 1.665 57.448 55.803 -0.035 0.000 0.838 212 Q CB -0.357 28.358 28.738 -0.037 0.000 0.899 212 Q HN 0.354 nan 8.270 nan 0.000 0.423 213 L N -0.288 120.940 121.223 0.008 0.000 1.991 213 L HA -0.297 4.044 4.340 0.002 0.000 0.221 213 L C 2.203 179.124 176.870 0.085 0.000 1.079 213 L CA 2.025 56.885 54.840 0.034 0.000 0.778 213 L CB -0.675 41.379 42.059 -0.008 0.000 0.893 213 L HN 0.382 nan 8.230 nan 0.000 0.437 214 V N -1.403 118.574 119.914 0.106 0.000 2.548 214 V HA -0.182 3.940 4.120 0.002 0.000 0.249 214 V C 1.575 177.788 176.094 0.198 0.000 1.055 214 V CA 1.489 63.895 62.300 0.176 0.000 1.065 214 V CB -0.358 31.610 31.823 0.242 0.000 0.681 214 V HN 0.466 nan 8.190 nan 0.000 0.462 222 P HA 0.196 nan 4.420 nan 0.000 0.221 222 P C 0.402 177.551 177.300 -0.252 0.000 1.155 222 P CA 1.313 64.329 63.100 -0.140 0.000 0.812 222 P CB -0.110 31.508 31.700 -0.137 0.000 0.801 223 G N 0.447 108.943 108.800 -0.507 0.000 2.415 223 G HA2 0.222 4.183 3.960 0.002 0.000 0.269 223 G HA3 0.222 4.183 3.960 0.002 0.000 0.269 223 G C -0.986 173.691 174.900 -0.372 0.000 1.209 223 G CA -0.112 44.343 45.100 -1.075 0.000 0.835 223 G HN -0.049 nan 8.290 nan 0.000 0.534 224 D N 2.344 122.723 120.400 -0.035 0.000 2.359 224 D HA 0.307 4.948 4.640 0.002 0.000 0.230 224 D C -1.452 175.057 176.300 0.348 0.000 1.118 224 D CA -2.304 51.819 54.000 0.206 0.000 0.844 224 D CB 2.125 42.989 40.800 0.106 0.000 1.059 224 D HN 0.004 nan 8.370 nan 0.000 0.493 225 P HA -0.095 nan 4.420 nan 0.000 0.218 225 P C 0.937 177.877 177.300 -0.601 0.000 1.148 225 P CA 1.140 63.983 63.100 -0.429 0.000 0.822 225 P CB 0.284 31.597 31.700 -0.645 0.000 0.784 226 A N 0.011 122.620 122.820 -0.352 0.000 1.898 226 A HA -0.186 4.135 4.320 0.002 0.000 0.216 226 A C 2.108 179.603 177.584 -0.149 0.000 1.181 226 A CA 1.547 53.445 52.037 -0.231 0.000 0.620 226 A CB -0.951 18.057 19.000 0.014 0.000 0.819 226 A HN 0.126 nan 8.150 nan 0.000 0.442 227 K N -0.251 120.117 120.400 -0.054 0.000 2.097 227 K HA -0.005 4.316 4.320 0.002 0.000 0.205 227 K C 2.309 178.891 176.600 -0.030 0.000 1.050 227 K CA 0.926 57.209 56.287 -0.006 0.000 0.938 227 K CB -0.297 32.238 32.500 0.059 0.000 0.718 227 K HN 0.435 nan 8.250 nan 0.000 0.442 228 A N 1.780 124.547 122.820 -0.088 0.000 1.883 228 A HA -0.166 4.156 4.320 0.002 0.000 0.217 228 A C 2.411 179.826 177.584 -0.281 0.000 1.186 228 A CA 2.019 53.919 52.037 -0.227 0.000 0.624 228 A CB -0.772 17.748 19.000 -0.800 0.000 0.822 228 A HN 0.332 nan 8.150 nan 0.000 0.444 229 A N -0.395 122.187 122.820 -0.397 0.000 1.972 229 A HA 0.183 4.504 4.320 0.002 0.000 0.219 229 A C 2.455 179.947 177.584 -0.154 0.000 1.169 229 A CA 2.011 53.873 52.037 -0.292 0.000 0.635 229 A CB -0.887 17.901 19.000 -0.354 0.000 0.810 229 A HN 1.056 nan 8.150 nan 0.000 0.446 230 A N -0.126 122.621 122.820 -0.122 0.000 1.898 230 A HA 0.204 4.526 4.320 0.002 0.000 0.216 230 A C 2.481 180.053 177.584 -0.019 0.000 1.181 230 A CA 1.868 53.868 52.037 -0.062 0.000 0.620 230 A CB -0.939 18.035 19.000 -0.043 0.000 0.819 230 A HN 1.020 nan 8.150 nan 0.000 0.442 231 A N -0.052 122.763 122.820 -0.008 0.000 1.933 231 A HA -0.074 4.247 4.320 0.002 0.000 0.218 231 A C 2.086 179.694 177.584 0.040 0.000 1.175 231 A CA 1.479 53.532 52.037 0.027 0.000 0.628 231 A CB -0.600 18.431 19.000 0.051 0.000 0.814 231 A HN 0.499 nan 8.150 nan 0.000 0.444 232 I N -0.828 119.762 120.570 0.034 0.000 2.226 232 I HA -0.277 3.894 4.170 0.002 0.000 0.245 232 I C 2.756 178.932 176.117 0.098 0.000 1.100 232 I CA 1.395 62.737 61.300 0.071 0.000 1.374 232 I CB -0.290 37.761 38.000 0.085 0.000 1.057 232 I HN 0.290 nan 8.210 nan 0.000 0.413 233 R N 0.292 120.840 120.500 0.079 0.000 2.092 233 R HA -0.106 4.235 4.340 0.002 0.000 0.231 233 R C 2.362 178.709 176.300 0.079 0.000 1.119 233 R CA 1.045 57.208 56.100 0.106 0.000 0.970 233 R CB -0.389 29.936 30.300 0.042 0.000 0.864 233 R HN 0.369 nan 8.270 nan 0.000 0.440 234 L N 0.604 121.857 121.223 0.050 0.000 2.017 234 L HA -0.157 4.184 4.340 0.002 0.000 0.208 234 L C 2.420 179.318 176.870 0.047 0.000 1.073 234 L CA 1.522 56.388 54.840 0.043 0.000 0.745 234 L CB -0.353 41.727 42.059 0.034 0.000 0.894 234 L HN 0.187 nan 8.230 nan 0.000 0.432 235 A N -0.139 122.711 122.820 0.051 0.000 1.902 235 A HA -0.187 4.134 4.320 0.002 0.000 0.217 235 A C 2.148 179.757 177.584 0.043 0.000 1.181 235 A CA 1.640 53.704 52.037 0.046 0.000 0.623 235 A CB -0.813 18.216 19.000 0.048 0.000 0.818 235 A HN 0.506 nan 8.150 nan 0.000 0.443 236 L N -0.891 120.366 121.223 0.057 0.000 2.131 236 L HA -0.178 4.163 4.340 0.002 0.000 0.210 236 L C 1.316 178.212 176.870 0.044 0.000 1.092 236 L CA 1.564 56.432 54.840 0.048 0.000 0.759 236 L CB -0.500 41.603 42.059 0.073 0.000 0.903 236 L HN 0.333 nan 8.230 nan 0.000 0.435 237 D N -1.459 118.973 120.400 0.053 0.000 2.339 237 D HA 0.007 4.648 4.640 0.002 0.000 0.217 237 D C 0.409 176.729 176.300 0.033 0.000 1.050 237 D CA 0.220 54.247 54.000 0.046 0.000 0.856 237 D CB 0.308 41.141 40.800 0.054 0.000 0.922 237 D HN 0.115 nan 8.370 nan 0.000 0.518 238 T N 0.096 114.668 114.554 0.030 0.000 2.909 238 T HA 0.328 4.679 4.350 0.002 0.000 0.289 238 T C 1.646 176.357 174.700 0.019 0.000 1.005 238 T CA 0.057 62.171 62.100 0.024 0.000 1.084 238 T CB 1.522 70.405 68.868 0.024 0.000 0.975 238 T HN 0.195 nan 8.240 nan 0.000 0.509 239 E N 2.030 122.240 120.200 0.016 0.000 2.033 239 E HA -0.063 4.289 4.350 0.002 0.000 0.199 239 E C 1.266 177.871 176.600 0.009 0.000 1.011 239 E CA 1.897 58.304 56.400 0.012 0.000 0.815 239 E CB -0.931 28.775 29.700 0.010 0.000 0.755 239 E HN 0.813 nan 8.360 nan 0.000 0.451 240 K N 1.594 122.000 120.400 0.010 0.000 2.299 240 K HA 0.519 4.840 4.320 0.002 0.000 0.268 240 K C -0.056 176.550 176.600 0.011 0.000 1.075 240 K CA 0.075 56.366 56.287 0.007 0.000 0.936 240 K CB 0.089 32.593 32.500 0.007 0.000 1.228 240 K HN 0.269 nan 8.250 nan 0.000 0.454 241 T N 5.716 120.275 114.554 0.009 0.000 2.851 241 T HA 0.321 4.672 4.350 0.002 0.000 0.298 241 T C -1.745 172.962 174.700 0.011 0.000 0.977 241 T CA -0.647 61.460 62.100 0.011 0.000 1.126 241 T CB 0.754 69.627 68.868 0.007 0.000 0.916 241 T HN 0.633 nan 8.240 nan 0.000 0.529 242 P HA 0.155 nan 4.420 nan 0.000 0.274 242 P C 0.808 178.115 177.300 0.012 0.000 1.231 242 P CA -0.617 62.493 63.100 0.017 0.000 0.790 242 P CB 0.771 32.487 31.700 0.026 0.000 0.951 243 L N 1.416 122.644 121.223 0.009 0.000 2.109 243 L HA 0.041 4.382 4.340 0.002 0.000 0.207 243 L C 0.926 177.799 176.870 0.004 0.000 1.086 243 L CA 1.641 56.483 54.840 0.002 0.000 0.760 243 L CB -0.313 41.746 42.059 0.000 0.000 0.910 243 L HN 0.330 nan 8.230 nan 0.000 0.437 244 R N -0.412 120.096 120.500 0.015 0.000 2.670 244 R HA 0.548 4.890 4.340 0.002 0.000 0.289 244 R C -1.400 174.923 176.300 0.037 0.000 0.965 244 R CA -0.627 55.486 56.100 0.021 0.000 0.899 244 R CB 1.904 32.220 30.300 0.027 0.000 1.173 244 R HN 0.041 nan 8.270 nan 0.000 0.456 245 L N 2.707 123.957 121.223 0.045 0.000 2.388 245 L HA 0.510 4.851 4.340 0.002 0.000 0.267 245 L C -0.617 176.306 176.870 0.089 0.000 0.995 245 L CA -0.488 54.392 54.840 0.066 0.000 0.864 245 L CB 1.460 43.559 42.059 0.067 0.000 1.216 245 L HN 0.829 nan 8.230 nan 0.000 0.430 246 A N 5.715 128.599 122.820 0.107 0.000 2.445 246 A HA 0.536 4.857 4.320 0.002 0.000 0.242 246 A C -0.635 177.059 177.584 0.184 0.000 1.075 246 A CA 0.035 52.162 52.037 0.149 0.000 0.777 246 A CB 0.328 19.421 19.000 0.156 0.000 1.013 246 A HN 0.743 nan 8.150 nan 0.000 0.493 247 L N 1.799 123.176 121.223 0.256 0.000 2.376 247 L HA 0.676 5.017 4.340 0.002 0.000 0.275 247 L C 0.363 177.504 176.870 0.451 0.000 0.987 247 L CA 0.004 55.057 54.840 0.356 0.000 0.828 247 L CB 1.756 44.063 42.059 0.414 0.000 1.249 247 L HN 1.309 nan 8.230 nan 0.000 0.409 248 G N 1.450 110.433 108.800 0.306 0.000 2.911 248 G HA2 -0.011 3.950 3.960 0.002 0.000 0.686 248 G HA3 -0.011 3.950 3.960 0.002 0.000 0.686 248 G C 0.577 175.540 174.900 0.106 0.000 1.136 248 G CA -0.404 44.795 45.100 0.166 0.000 0.764 248 G HN 0.890 nan 8.290 nan 0.000 0.626 249 G N 1.278 110.098 108.800 0.033 0.000 2.503 249 G HA2 -0.208 3.753 3.960 0.002 0.000 0.221 249 G HA3 -0.208 3.753 3.960 0.002 0.000 0.221 249 G C 1.559 176.439 174.900 -0.032 0.000 1.131 249 G CA 2.163 47.263 45.100 -0.001 0.000 0.756 249 G HN 1.263 nan 8.290 nan 0.000 0.572 250 D N 1.606 121.983 120.400 -0.040 0.000 2.097 250 D HA -0.012 4.629 4.640 0.002 0.000 0.195 250 D C 2.559 178.832 176.300 -0.046 0.000 0.989 250 D CA 1.464 55.397 54.000 -0.112 0.000 0.827 250 D CB -1.071 39.692 40.800 -0.062 0.000 0.966 250 D HN 0.348 nan 8.370 nan 0.000 0.456 251 A N 0.984 123.887 122.820 0.138 0.000 1.883 251 A HA -0.113 4.208 4.320 0.002 0.000 0.217 251 A C 2.671 180.378 177.584 0.205 0.000 1.186 251 A CA 2.060 54.260 52.037 0.272 0.000 0.624 251 A CB -1.013 18.228 19.000 0.403 0.000 0.822 251 A HN 0.187 nan 8.150 nan 0.000 0.444 252 V N 0.682 120.674 119.914 0.130 0.000 2.287 252 V HA -0.291 3.830 4.120 0.002 0.000 0.248 252 V C 2.252 178.378 176.094 0.053 0.000 1.053 252 V CA 2.431 64.787 62.300 0.094 0.000 1.027 252 V CB -0.873 30.988 31.823 0.064 0.000 0.646 252 V HN 0.513 nan 8.190 nan 0.000 0.447 253 D N -0.427 119.949 120.400 -0.040 0.000 2.097 253 D HA -0.146 4.495 4.640 0.002 0.000 0.195 253 D C 2.019 178.261 176.300 -0.097 0.000 0.989 253 D CA 1.331 55.256 54.000 -0.126 0.000 0.827 253 D CB -0.362 40.273 40.800 -0.275 0.000 0.966 253 D HN 0.407 nan 8.370 nan 0.000 0.456 254 F N 0.848 120.756 119.950 -0.071 0.000 2.095 254 F HA -0.118 4.410 4.527 0.002 0.000 0.298 254 F C 2.481 178.344 175.800 0.105 0.000 1.104 254 F CA 0.727 58.714 58.000 -0.021 0.000 1.232 254 F CB -0.704 38.199 39.000 -0.162 0.000 0.987 254 F HN -0.050 nan 8.300 nan 0.000 0.475 255 L N -0.581 120.826 121.223 0.308 0.000 2.056 255 L HA -0.209 4.132 4.340 0.002 0.000 0.207 255 L C 2.649 179.646 176.870 0.211 0.000 1.078 255 L CA 1.873 56.868 54.840 0.258 0.000 0.749 255 L CB -1.149 41.038 42.059 0.213 0.000 0.901 255 L HN 0.302 nan 8.230 nan 0.000 0.433 256 T N -3.356 111.285 114.554 0.145 0.000 2.777 256 T HA -0.082 4.269 4.350 0.002 0.000 0.266 256 T C 1.958 176.720 174.700 0.103 0.000 1.040 256 T CA 0.944 63.105 62.100 0.102 0.000 1.141 256 T CB -0.923 67.979 68.868 0.058 0.000 0.868 256 T HN 0.360 nan 8.240 nan 0.000 0.444 257 G N 0.556 109.423 108.800 0.111 0.000 2.418 257 G HA2 -0.277 3.684 3.960 0.002 0.000 0.217 257 G HA3 -0.277 3.684 3.960 0.002 0.000 0.217 257 G C 1.600 176.595 174.900 0.157 0.000 1.158 257 G CA 0.913 46.077 45.100 0.108 0.000 0.771 257 G HN 0.684 nan 8.290 nan 0.000 0.545 258 H N 0.441 119.591 119.070 0.133 0.000 2.333 258 H HA 0.116 4.673 4.556 0.002 0.000 0.302 258 H C 2.668 178.053 175.328 0.096 0.000 1.075 258 H CA 0.988 57.116 56.048 0.133 0.000 1.348 258 H CB -0.080 29.784 29.762 0.169 0.000 1.393 258 H HN 0.262 nan 8.280 nan 0.000 0.509 259 L N 0.647 121.950 121.223 0.134 0.000 2.043 259 L HA -0.228 4.113 4.340 0.002 0.000 0.212 259 L C 2.369 179.237 176.870 -0.003 0.000 1.075 259 L CA 1.509 56.380 54.840 0.051 0.000 0.752 259 L CB -0.414 41.697 42.059 0.088 0.000 0.891 259 L HN 0.254 nan 8.230 nan 0.000 0.432 260 D N -0.437 119.974 120.400 0.018 0.000 2.104 260 D HA -0.165 4.476 4.640 0.002 0.000 0.194 260 D C 2.398 178.691 176.300 -0.012 0.000 0.994 260 D CA 1.854 55.859 54.000 0.009 0.000 0.830 260 D CB -0.139 40.675 40.800 0.023 0.000 0.959 260 D HN 0.373 nan 8.370 nan 0.000 0.452 261 S N -0.206 115.473 115.700 -0.034 0.000 2.406 261 S HA -0.061 4.410 4.470 0.002 0.000 0.228 261 S C 2.231 176.788 174.600 -0.071 0.000 1.020 261 S CA 0.593 58.771 58.200 -0.037 0.000 0.965 261 S CB -0.507 62.680 63.200 -0.022 0.000 0.798 261 S HN 0.074 nan 8.310 nan 0.000 0.488 262 V N 2.347 122.165 119.914 -0.160 0.000 2.307 262 V HA -0.109 4.012 4.120 0.002 0.000 0.245 262 V C 2.948 179.015 176.094 -0.046 0.000 1.045 262 V CA 2.129 64.344 62.300 -0.142 0.000 1.024 262 V CB -0.828 30.857 31.823 -0.229 0.000 0.651 262 V HN 0.505 nan 8.190 nan 0.000 0.449 263 R N 0.064 120.546 120.500 -0.029 0.000 2.081 263 R HA -0.161 4.180 4.340 0.002 0.000 0.235 263 R C 2.328 178.640 176.300 0.020 0.000 1.131 263 R CA 1.614 57.716 56.100 0.003 0.000 0.960 263 R CB -0.440 29.865 30.300 0.007 0.000 0.856 263 R HN 0.494 nan 8.270 nan 0.000 0.436 264 A N 0.813 123.644 122.820 0.018 0.000 1.883 264 A HA -0.234 4.087 4.320 0.002 0.000 0.217 264 A C 2.008 179.633 177.584 0.068 0.000 1.186 264 A CA 1.762 53.820 52.037 0.035 0.000 0.624 264 A CB -0.582 18.436 19.000 0.029 0.000 0.822 264 A HN 0.552 nan 8.150 nan 0.000 0.444 265 E N -0.918 119.327 120.200 0.075 0.000 2.106 265 E HA -0.166 4.186 4.350 0.002 0.000 0.192 265 E C 1.895 178.607 176.600 0.187 0.000 0.984 265 E CA 1.051 57.538 56.400 0.145 0.000 0.806 265 E CB -0.153 29.593 29.700 0.077 0.000 0.750 265 E HN 0.448 nan 8.360 nan 0.000 0.458 266 L N 0.595 121.880 121.223 0.104 0.000 2.017 266 L HA -0.162 4.179 4.340 0.002 0.000 0.208 266 L C 2.248 179.189 176.870 0.117 0.000 1.073 266 L CA 1.997 56.899 54.840 0.103 0.000 0.745 266 L CB -0.744 41.347 42.059 0.054 0.000 0.894 266 L HN 0.098 nan 8.230 nan 0.000 0.432 267 T N -0.975 113.628 114.554 0.082 0.000 2.746 267 T HA -0.210 4.141 4.350 0.002 0.000 0.267 267 T C 1.761 176.490 174.700 0.048 0.000 1.039 267 T CA 1.506 63.639 62.100 0.055 0.000 1.142 267 T CB -0.196 68.691 68.868 0.033 0.000 0.866 267 T HN 0.450 nan 8.240 nan 0.000 0.444 268 E N -0.462 119.780 120.200 0.070 0.000 2.077 268 E HA -0.138 4.213 4.350 0.002 0.000 0.193 268 E C 0.976 177.500 176.600 -0.126 0.000 0.989 268 E CA 1.033 57.423 56.400 -0.016 0.000 0.800 268 E CB -0.025 29.713 29.700 0.064 0.000 0.746 268 E HN 0.630 nan 8.360 nan 0.000 0.452 269 W N 0.749 122.048 121.300 -0.001 0.000 3.330 269 W HA 0.183 4.844 4.660 0.001 0.000 0.348 269 W C 1.685 178.204 176.519 0.000 0.000 1.205 269 W CA -0.386 56.959 57.345 0.000 0.000 1.841 269 W CB 0.329 29.790 29.460 0.000 0.000 1.084 269 W HN 0.189 nan 8.180 nan 0.000 0.665 270 E N 1.243 121.521 120.200 0.129 0.000 2.072 270 E HA -0.232 4.119 4.350 0.002 0.000 0.191 270 E C 2.493 179.132 176.600 0.064 0.000 0.985 270 E CA 2.117 58.572 56.400 0.091 0.000 0.801 270 E CB 0.237 29.969 29.700 0.053 0.000 0.750 270 E HN 0.222 nan 8.360 nan 0.000 0.452 271 K N 0.403 120.817 120.400 0.025 0.000 2.026 271 K HA -0.090 4.231 4.320 0.002 0.000 0.208 271 K C 2.103 178.725 176.600 0.036 0.000 1.048 271 K CA 1.483 57.776 56.287 0.010 0.000 0.929 271 K CB -1.227 31.256 32.500 -0.028 0.000 0.713 271 K HN 0.080 nan 8.250 nan 0.000 0.439 272 V N 1.748 121.699 119.914 0.062 0.000 2.255 272 V HA -0.298 3.823 4.120 0.002 0.000 0.247 272 V C 2.715 178.891 176.094 0.136 0.000 1.051 272 V CA 2.476 64.855 62.300 0.130 0.000 1.018 272 V CB -0.653 31.343 31.823 0.289 0.000 0.641 272 V HN 0.635 nan 8.190 nan 0.000 0.445 273 S N -0.357 115.437 115.700 0.157 0.000 2.365 273 S HA -0.259 4.212 4.470 0.002 0.000 0.225 273 S C 2.042 176.683 174.600 0.068 0.000 1.039 273 S CA 1.808 60.073 58.200 0.108 0.000 1.033 273 S CB -0.407 62.856 63.200 0.106 0.000 0.887 273 S HN 0.533 nan 8.310 nan 0.000 0.447 274 R N 0.427 120.962 120.500 0.058 0.000 2.189 274 R HA 0.019 4.360 4.340 0.002 0.000 0.218 274 R C 2.402 178.721 176.300 0.033 0.000 1.074 274 R CA 0.825 56.949 56.100 0.038 0.000 0.991 274 R CB -0.448 29.870 30.300 0.030 0.000 0.883 274 R HN 0.469 nan 8.270 nan 0.000 0.457 275 G N 0.393 109.216 108.800 0.039 0.000 2.650 275 G HA2 -0.178 3.783 3.960 0.002 0.000 0.214 275 G HA3 -0.178 3.783 3.960 0.002 0.000 0.214 275 G C 1.299 176.218 174.900 0.031 0.000 1.136 275 G CA 0.875 45.994 45.100 0.032 0.000 0.789 275 G HN 0.384 nan 8.290 nan 0.000 0.536 276 T N -1.837 112.738 114.554 0.036 0.000 3.148 276 T HA 0.117 4.468 4.350 0.002 0.000 0.253 276 T C 0.490 175.203 174.700 0.022 0.000 1.134 276 T CA -0.230 61.888 62.100 0.030 0.000 1.051 276 T CB 0.080 68.968 68.868 0.033 0.000 0.959 276 T HN 0.008 nan 8.240 nan 0.000 0.525 277 D N 0.000 120.412 120.400 0.021 0.000 6.856 277 D HA 0.000 4.641 4.640 0.002 0.000 0.175 277 D CA 0.000 54.010 54.000 0.016 0.000 0.868 277 D CB 0.000 40.809 40.800 0.015 0.000 0.688 277 D HN 0.000 nan 8.370 nan 0.000 0.683