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 1gkr_1_D DATA FIRST_RESID 1 DATA SEQUENCE MFDVIVKNCR LVSSDGITEA DILVKDGKVA AISADTSDVE ASRTIDAGGK DATA SEQUENCE FVMPGVVDEH VHIIDMDLKN RYGRFELDSE SAAVGGITTI IEMPITFPPT DATA SEQUENCE TTLDAFLEKK KQAGQRLKVD FALYGGGVPG NLPEIRKMHD AGAVGFXSMM DATA SEQUENCE AASVPGMFDA VSDGELFEIF QEIAACGSVI VVHAENETII QALQKQIKAA DATA SEQUENCE GGKDMAAYEA SQPVFQENEA IQRALLLQKE AGCRLIVLHV SNPDGVELIH DATA SEQUENCE QAQSEGQDVH CESGPQYLNI TTDDAERIGP YMKVAPPVRS AEMNIRLWEQ DATA SEQUENCE LENGLIDTLG SDHGGHPVED KEPGWKDVWK AGNGALGLET SLPMMLTNGV DATA SEQUENCE NKGRLSLERL VEVMCEKPAK LFGIYPQKGT LQVGSDADLL ILDLDIDTKV DATA SEQUENCE DASQFRSLHK YSPFDGMPVT GAPVLTMVRG TVVAEKGEVL VEQGFGQFVT DATA SEQUENCE R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.000 176.300 -0.500 0.000 1.140 1 M CA 0.000 55.079 55.300 -0.368 0.000 0.988 1 M CB 0.000 32.520 32.600 -0.134 0.000 1.302 2 F N 1.479 121.427 119.950 -0.003 0.000 2.450 2 F HA 0.439 4.966 4.527 -0.000 0.000 0.332 2 F C 0.848 176.647 175.800 -0.002 0.000 1.093 2 F CA -0.209 57.789 58.000 -0.003 0.000 1.003 2 F CB 0.914 39.912 39.000 -0.004 0.000 1.151 2 F HN 0.531 nan 8.300 nan 0.000 0.474 3 D N 0.605 121.122 120.400 0.195 0.000 2.117 3 D HA -0.034 4.606 4.640 -0.000 0.000 0.198 3 D C 0.189 176.547 176.300 0.096 0.000 0.982 3 D CA 1.411 55.475 54.000 0.107 0.000 0.828 3 D CB 0.384 41.233 40.800 0.082 0.000 0.967 3 D HN 0.197 nan 8.370 nan 0.000 0.464 4 V N -0.219 119.757 119.914 0.104 0.000 3.077 4 V HA 0.422 4.542 4.120 -0.000 0.000 0.299 4 V C -1.911 174.193 176.094 0.017 0.000 1.276 4 V CA -0.828 61.505 62.300 0.054 0.000 0.993 4 V CB 2.542 34.383 31.823 0.030 0.000 1.076 4 V HN -0.105 nan 8.190 nan 0.000 0.434 5 I N 5.339 125.905 120.570 -0.007 0.000 2.466 5 I HA 0.512 4.682 4.170 -0.000 0.000 0.289 5 I C -0.878 175.214 176.117 -0.041 0.000 1.026 5 I CA -0.934 60.333 61.300 -0.054 0.000 1.078 5 I CB 2.226 40.192 38.000 -0.057 0.000 1.249 5 I HN 0.414 nan 8.210 nan 0.000 0.429 6 V N 7.115 126.999 119.914 -0.051 0.000 2.328 6 V HA 0.347 4.466 4.120 -0.000 0.000 0.278 6 V C 0.072 176.139 176.094 -0.045 0.000 1.021 6 V CA -0.674 61.604 62.300 -0.038 0.000 0.838 6 V CB 1.017 32.822 31.823 -0.031 0.000 0.999 6 V HN 0.695 nan 8.190 nan 0.000 0.447 7 K N 3.164 123.540 120.400 -0.039 0.000 2.221 7 K HA 0.594 4.914 4.320 -0.000 0.000 0.243 7 K C -0.230 176.346 176.600 -0.040 0.000 0.968 7 K CA -0.920 55.342 56.287 -0.041 0.000 0.846 7 K CB 1.106 33.583 32.500 -0.039 0.000 1.141 7 K HN 0.404 nan 8.250 nan 0.000 0.434 8 N N -0.389 118.286 118.700 -0.042 0.000 2.746 8 N HA -0.132 4.608 4.740 -0.000 0.000 0.250 8 N C -1.044 174.433 175.510 -0.056 0.000 1.055 8 N CA 0.515 53.536 53.050 -0.048 0.000 0.699 8 N CB -2.099 36.359 38.487 -0.048 0.000 0.919 8 N HN 0.601 nan 8.380 nan 0.000 0.548 9 C N 0.447 119.719 119.300 -0.046 0.000 2.365 9 C HA 0.436 4.896 4.460 -0.000 0.000 0.351 9 C C 1.534 176.500 174.990 -0.041 0.000 1.240 9 C CA -0.689 58.306 59.018 -0.040 0.000 2.062 9 C CB 1.367 29.095 27.740 -0.020 0.000 2.387 9 C HN 0.302 nan 8.230 nan 0.000 0.537 10 R N 2.080 122.550 120.500 -0.050 0.000 2.575 10 R HA 0.334 4.673 4.340 -0.000 0.000 0.281 10 R C -0.773 175.594 176.300 0.111 0.000 1.272 10 R CA -0.585 55.500 56.100 -0.026 0.000 1.417 10 R CB 0.120 30.280 30.300 -0.232 0.000 1.121 10 R HN 0.663 nan 8.270 nan 0.000 0.583 11 L N 4.403 125.673 121.223 0.078 0.000 2.477 11 L HA 0.119 4.459 4.340 -0.000 0.000 0.272 11 L C -0.478 176.454 176.870 0.105 0.000 1.157 11 L CA 0.403 55.292 54.840 0.082 0.000 0.889 11 L CB 1.144 43.225 42.059 0.038 0.000 1.158 11 L HN 0.248 nan 8.230 nan 0.000 0.473 12 V N 5.664 125.643 119.914 0.108 0.000 2.483 12 V HA 0.922 5.042 4.120 -0.000 0.000 0.295 12 V C -0.118 176.002 176.094 0.043 0.000 1.035 12 V CA 0.458 62.802 62.300 0.074 0.000 0.896 12 V CB 1.685 33.532 31.823 0.040 0.000 0.986 12 V HN 1.089 nan 8.190 nan 0.000 0.447 13 S N 3.294 119.015 115.700 0.036 0.000 2.740 13 S HA 0.470 4.940 4.470 -0.000 0.000 0.300 13 S C 1.084 175.700 174.600 0.026 0.000 1.147 13 S CA 0.004 58.226 58.200 0.037 0.000 0.871 13 S CB 1.241 64.468 63.200 0.044 0.000 1.173 13 S HN 1.741 nan 8.310 nan 0.000 0.510 14 S N -0.050 115.668 115.700 0.030 0.000 2.442 14 S HA -0.119 4.351 4.470 -0.000 0.000 0.236 14 S C 0.511 175.120 174.600 0.015 0.000 1.007 14 S CA 1.337 59.548 58.200 0.018 0.000 0.965 14 S CB -1.048 62.162 63.200 0.016 0.000 0.773 14 S HN 0.901 nan 8.310 nan 0.000 0.504 15 D N -0.249 120.164 120.400 0.020 0.000 2.772 15 D HA 0.547 5.186 4.640 -0.000 0.000 0.272 15 D C 0.506 176.819 176.300 0.021 0.000 1.314 15 D CA -0.044 53.967 54.000 0.018 0.000 0.835 15 D CB 0.185 40.996 40.800 0.018 0.000 1.080 15 D HN 0.568 nan 8.370 nan 0.000 0.482 16 G N -0.628 108.185 108.800 0.022 0.000 2.326 16 G HA2 0.239 4.199 3.960 -0.000 0.000 0.413 16 G HA3 0.239 4.199 3.960 -0.000 0.000 0.413 16 G C -1.705 173.221 174.900 0.044 0.000 1.444 16 G CA -1.195 43.922 45.100 0.030 0.000 1.002 16 G HN 0.099 nan 8.290 nan 0.000 0.649 17 I N 1.470 122.077 120.570 0.062 0.000 2.336 17 I HA 0.622 4.792 4.170 -0.000 0.000 0.292 17 I C 0.862 177.022 176.117 0.072 0.000 0.991 17 I CA -0.491 60.867 61.300 0.097 0.000 1.227 17 I CB 1.845 39.948 38.000 0.172 0.000 1.366 17 I HN 0.755 nan 8.210 nan 0.000 0.466 18 T N 1.785 116.375 114.554 0.059 0.000 2.841 18 T HA 0.575 4.925 4.350 -0.000 0.000 0.283 18 T C -0.407 174.309 174.700 0.025 0.000 1.000 18 T CA -0.999 61.122 62.100 0.036 0.000 0.977 18 T CB 1.219 70.101 68.868 0.024 0.000 0.979 18 T HN 0.468 nan 8.240 nan 0.000 0.446 19 E N 1.392 121.598 120.200 0.011 0.000 2.105 19 E HA 0.580 4.929 4.350 -0.000 0.000 0.285 19 E C -0.132 176.460 176.600 -0.013 0.000 1.055 19 E CA -0.601 55.795 56.400 -0.006 0.000 0.843 19 E CB 0.975 30.666 29.700 -0.014 0.000 1.067 19 E HN 0.895 nan 8.360 nan 0.000 0.398 20 A N 3.634 126.443 122.820 -0.019 0.000 2.493 20 A HA 0.517 4.837 4.320 -0.000 0.000 0.300 20 A C -1.591 175.971 177.584 -0.037 0.000 1.152 20 A CA -0.956 51.065 52.037 -0.027 0.000 0.643 20 A CB 1.429 20.414 19.000 -0.025 0.000 1.316 20 A HN 0.454 nan 8.150 nan 0.000 0.469 21 D N 0.110 120.480 120.400 -0.050 0.000 2.342 21 D HA 0.648 5.287 4.640 -0.000 0.000 0.243 21 D C -0.901 175.348 176.300 -0.085 0.000 1.019 21 D CA 0.089 54.050 54.000 -0.065 0.000 0.864 21 D CB 1.625 42.381 40.800 -0.073 0.000 1.315 21 D HN 0.448 nan 8.370 nan 0.000 0.468 22 I N 1.691 122.207 120.570 -0.090 0.000 2.378 22 I HA 0.237 4.407 4.170 -0.000 0.000 0.291 22 I C -0.573 175.448 176.117 -0.161 0.000 0.992 22 I CA -0.792 60.443 61.300 -0.107 0.000 1.154 22 I CB 1.269 39.228 38.000 -0.068 0.000 1.315 22 I HN 0.026 nan 8.210 nan 0.000 0.448 23 L N 7.279 128.353 121.223 -0.247 0.000 2.287 23 L HA 0.531 4.871 4.340 -0.000 0.000 0.287 23 L C -0.196 176.530 176.870 -0.241 0.000 1.022 23 L CA -0.602 53.983 54.840 -0.426 0.000 0.814 23 L CB 1.426 42.917 42.059 -0.945 0.000 1.217 23 L HN 0.363 nan 8.230 nan 0.000 0.420 24 V N 4.159 124.016 119.914 -0.096 0.000 2.555 24 V HA 0.707 4.827 4.120 -0.000 0.000 0.302 24 V C -0.678 175.503 176.094 0.145 0.000 1.038 24 V CA -0.512 61.801 62.300 0.021 0.000 0.887 24 V CB 2.259 34.088 31.823 0.011 0.000 0.991 24 V HN 0.913 nan 8.190 nan 0.000 0.434 25 K N 3.807 124.297 120.400 0.150 0.000 2.501 25 K HA 0.437 4.756 4.320 -0.000 0.000 0.252 25 K C -0.742 175.904 176.600 0.077 0.000 0.934 25 K CA -0.293 56.086 56.287 0.153 0.000 0.797 25 K CB 1.500 34.130 32.500 0.218 0.000 1.270 25 K HN 0.855 nan 8.250 nan 0.000 0.431 26 D N 3.110 123.542 120.400 0.053 0.000 2.723 26 D HA -0.186 4.454 4.640 -0.000 0.000 0.236 26 D C 0.612 176.925 176.300 0.022 0.000 1.138 26 D CA 1.876 55.893 54.000 0.029 0.000 0.676 26 D CB -1.144 39.666 40.800 0.017 0.000 1.069 26 D HN 1.097 nan 8.370 nan 0.000 0.430 27 G N -0.438 108.382 108.800 0.032 0.000 2.184 27 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.264 27 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.264 27 G C 0.278 175.182 174.900 0.007 0.000 0.975 27 G CA 1.178 46.292 45.100 0.024 0.000 0.642 27 G HN 0.656 nan 8.290 nan 0.000 0.536 28 K N -0.522 119.883 120.400 0.009 0.000 2.400 28 K HA 0.756 5.076 4.320 -0.000 0.000 0.246 28 K C -0.293 176.307 176.600 0.000 0.000 0.995 28 K CA -1.175 55.107 56.287 -0.007 0.000 0.840 28 K CB 2.413 34.902 32.500 -0.018 0.000 1.293 28 K HN 0.056 nan 8.250 nan 0.000 0.445 29 V N 1.778 121.681 119.914 -0.020 0.000 2.485 29 V HA 0.036 4.156 4.120 -0.000 0.000 0.287 29 V C 0.965 177.053 176.094 -0.010 0.000 1.022 29 V CA 0.417 62.701 62.300 -0.027 0.000 1.067 29 V CB 0.393 32.190 31.823 -0.043 0.000 0.967 29 V HN 1.039 nan 8.190 nan 0.000 0.479 30 A N 4.232 127.053 122.820 0.002 0.000 2.063 30 A HA 0.752 5.072 4.320 -0.000 0.000 0.211 30 A C 0.947 178.538 177.584 0.011 0.000 1.177 30 A CA 0.842 52.914 52.037 0.059 0.000 0.759 30 A CB 0.219 19.352 19.000 0.222 0.000 0.857 30 A HN 1.281 nan 8.150 nan 0.000 0.468 31 A N -1.074 121.696 122.820 -0.084 0.000 2.597 31 A HA 0.646 4.966 4.320 -0.000 0.000 0.292 31 A C -1.568 175.943 177.584 -0.121 0.000 1.057 31 A CA -0.407 51.571 52.037 -0.099 0.000 0.674 31 A CB 0.491 19.414 19.000 -0.129 0.000 1.278 31 A HN 0.259 nan 8.150 nan 0.000 0.416 32 I N 1.803 122.323 120.570 -0.083 0.000 2.478 32 I HA 0.582 4.752 4.170 -0.000 0.000 0.287 32 I C 0.030 176.110 176.117 -0.061 0.000 1.042 32 I CA -0.378 60.878 61.300 -0.072 0.000 1.067 32 I CB 2.107 40.080 38.000 -0.045 0.000 1.233 32 I HN 0.789 nan 8.210 nan 0.000 0.431 33 S N 4.125 119.784 115.700 -0.068 0.000 2.588 33 S HA 0.695 5.165 4.470 -0.000 0.000 0.275 33 S C 0.492 175.067 174.600 -0.041 0.000 1.130 33 S CA -0.088 58.082 58.200 -0.050 0.000 0.855 33 S CB 2.016 65.182 63.200 -0.056 0.000 1.116 33 S HN 0.676 nan 8.310 nan 0.000 0.472 34 A N 1.008 123.811 122.820 -0.028 0.000 1.969 34 A HA 0.166 4.485 4.320 -0.000 0.000 0.218 34 A C 0.798 178.367 177.584 -0.025 0.000 1.169 34 A CA 1.528 53.551 52.037 -0.022 0.000 0.635 34 A CB -0.566 18.425 19.000 -0.015 0.000 0.810 34 A HN 0.909 nan 8.150 nan 0.000 0.445 35 D N -1.747 118.638 120.400 -0.025 0.000 2.990 35 D HA 0.258 4.898 4.640 -0.000 0.000 0.227 35 D C -0.398 175.887 176.300 -0.025 0.000 1.249 35 D CA 0.413 54.399 54.000 -0.023 0.000 0.891 35 D CB 1.566 42.358 40.800 -0.014 0.000 1.647 35 D HN 0.058 nan 8.370 nan 0.000 0.530 36 T N -0.275 114.263 114.554 -0.028 0.000 3.182 36 T HA 0.130 4.480 4.350 -0.000 0.000 0.277 36 T C 1.523 176.221 174.700 -0.004 0.000 1.013 36 T CA -0.158 61.927 62.100 -0.025 0.000 0.900 36 T CB 0.264 69.100 68.868 -0.054 0.000 1.098 36 T HN 0.170 nan 8.240 nan 0.000 0.543 37 S N 2.509 118.207 115.700 -0.003 0.000 2.399 37 S HA -0.150 4.320 4.470 -0.000 0.000 0.235 37 S C 0.866 175.474 174.600 0.013 0.000 1.063 37 S CA 1.629 59.830 58.200 0.003 0.000 1.070 37 S CB -0.257 62.944 63.200 0.001 0.000 0.904 37 S HN 0.632 nan 8.310 nan 0.000 0.456 38 D N 1.020 121.432 120.400 0.020 0.000 3.068 38 D HA 0.327 4.967 4.640 -0.000 0.000 0.327 38 D C -0.645 175.686 176.300 0.051 0.000 1.361 38 D CA 0.065 54.083 54.000 0.030 0.000 0.877 38 D CB 0.803 41.617 40.800 0.024 0.000 1.088 38 D HN 0.266 nan 8.370 nan 0.000 0.489 39 V N -2.497 117.458 119.914 0.068 0.000 2.876 39 V HA 0.568 4.688 4.120 -0.000 0.000 0.312 39 V C -0.281 175.887 176.094 0.123 0.000 1.085 39 V CA -1.013 61.363 62.300 0.128 0.000 0.945 39 V CB 2.854 34.792 31.823 0.192 0.000 1.017 39 V HN -0.110 nan 8.190 nan 0.000 0.428 40 E N 2.055 122.335 120.200 0.134 0.000 2.191 40 E HA 0.791 5.141 4.350 -0.000 0.000 0.278 40 E C -0.381 176.308 176.600 0.148 0.000 0.972 40 E CA -0.639 55.821 56.400 0.099 0.000 0.804 40 E CB 2.099 31.827 29.700 0.046 0.000 1.110 40 E HN 1.155 nan 8.360 nan 0.000 0.394 41 A N 1.655 124.544 122.820 0.115 0.000 2.449 41 A HA 0.393 4.713 4.320 -0.000 0.000 0.302 41 A C 0.545 178.171 177.584 0.070 0.000 1.048 41 A CA -0.675 51.439 52.037 0.129 0.000 0.708 41 A CB 1.623 20.701 19.000 0.131 0.000 1.274 41 A HN 0.569 nan 8.150 nan 0.000 0.410 42 S N 0.087 115.823 115.700 0.060 0.000 2.370 42 S HA -0.087 4.382 4.470 -0.000 0.000 0.226 42 S C 1.045 175.662 174.600 0.030 0.000 1.033 42 S CA 1.913 60.135 58.200 0.036 0.000 1.011 42 S CB -0.194 63.024 63.200 0.031 0.000 0.852 42 S HN 0.767 nan 8.310 nan 0.000 0.457 43 R N 0.505 121.026 120.500 0.034 0.000 2.744 43 R HA 0.532 4.872 4.340 -0.000 0.000 0.279 43 R C -1.638 174.674 176.300 0.020 0.000 0.977 43 R CA -0.108 56.005 56.100 0.021 0.000 0.906 43 R CB 1.720 32.030 30.300 0.016 0.000 1.197 43 R HN -0.099 nan 8.270 nan 0.000 0.463 44 T N 4.880 119.440 114.554 0.010 0.000 2.879 44 T HA 0.539 4.889 4.350 -0.000 0.000 0.290 44 T C -0.895 173.802 174.700 -0.004 0.000 0.993 44 T CA -0.546 61.556 62.100 0.003 0.000 0.975 44 T CB 0.699 69.569 68.868 0.004 0.000 0.981 44 T HN 0.326 nan 8.240 nan 0.000 0.439 45 I N 3.036 123.600 120.570 -0.010 0.000 2.406 45 I HA 0.384 4.554 4.170 -0.000 0.000 0.290 45 I C -0.225 175.882 176.117 -0.018 0.000 0.999 45 I CA -0.747 60.545 61.300 -0.013 0.000 1.124 45 I CB 1.846 39.838 38.000 -0.013 0.000 1.289 45 I HN 0.573 nan 8.210 nan 0.000 0.441 46 D N 5.008 125.398 120.400 -0.018 0.000 2.373 46 D HA 0.435 5.075 4.640 -0.000 0.000 0.227 46 D C 0.656 176.941 176.300 -0.025 0.000 1.091 46 D CA -0.284 53.703 54.000 -0.022 0.000 0.840 46 D CB 2.131 42.918 40.800 -0.021 0.000 1.060 46 D HN 0.657 nan 8.370 nan 0.000 0.502 47 A N 2.621 125.423 122.820 -0.031 0.000 2.167 47 A HA 0.258 4.578 4.320 -0.000 0.000 0.214 47 A C 1.628 179.184 177.584 -0.047 0.000 1.151 47 A CA 0.839 52.856 52.037 -0.034 0.000 0.735 47 A CB -0.382 18.596 19.000 -0.036 0.000 0.802 47 A HN 0.902 nan 8.150 nan 0.000 0.467 48 G N -1.713 107.059 108.800 -0.047 0.000 2.258 48 G HA2 0.096 4.056 3.960 -0.000 0.000 0.274 48 G HA3 0.096 4.056 3.960 -0.000 0.000 0.274 48 G C 1.457 176.311 174.900 -0.078 0.000 1.021 48 G CA 0.945 46.014 45.100 -0.053 0.000 0.798 48 G HN 2.086 nan 8.290 nan 0.000 0.507 49 G N -1.694 107.049 108.800 -0.095 0.000 2.143 49 G HA2 -0.268 3.691 3.960 -0.000 0.000 0.249 49 G HA3 -0.268 3.691 3.960 -0.000 0.000 0.249 49 G C 0.471 175.230 174.900 -0.236 0.000 0.981 49 G CA 1.089 46.101 45.100 -0.146 0.000 0.665 49 G HN 0.963 nan 8.290 nan 0.000 0.528 50 K N -0.687 119.603 120.400 -0.183 0.000 2.138 50 K HA 0.527 4.847 4.320 -0.000 0.000 0.251 50 K C 0.137 176.596 176.600 -0.236 0.000 1.015 50 K CA -0.623 55.533 56.287 -0.219 0.000 0.917 50 K CB 0.489 32.945 32.500 -0.073 0.000 1.021 50 K HN 0.024 nan 8.250 nan 0.000 0.485 51 F N 0.863 120.812 119.950 -0.002 0.000 2.484 51 F HA 0.083 4.610 4.527 -0.000 0.000 0.360 51 F C 0.417 176.215 175.800 -0.003 0.000 1.101 51 F CA -0.275 57.724 58.000 -0.001 0.000 1.251 51 F CB 0.531 39.533 39.000 0.002 0.000 1.132 51 F HN -0.018 nan 8.300 nan 0.000 0.570 52 V N 5.546 125.572 119.914 0.187 0.000 2.540 52 V HA 0.560 4.680 4.120 -0.000 0.000 0.302 52 V C -0.054 176.098 176.094 0.097 0.000 1.035 52 V CA -0.769 61.592 62.300 0.101 0.000 0.873 52 V CB 1.626 33.478 31.823 0.049 0.000 0.992 52 V HN 0.773 nan 8.190 nan 0.000 0.428 53 M N 4.690 124.330 119.600 0.066 0.000 2.658 53 M HA 0.813 5.293 4.480 -0.000 0.000 0.295 53 M C -3.088 173.228 176.300 0.027 0.000 1.248 53 M CA -2.226 53.101 55.300 0.045 0.000 0.843 53 M CB 2.416 35.038 32.600 0.035 0.000 1.749 53 M HN 0.220 nan 8.290 nan 0.000 0.464 54 P HA 0.240 nan 4.420 nan 0.000 0.272 54 P C -0.071 177.235 177.300 0.010 0.000 1.230 54 P CA 0.006 63.112 63.100 0.011 0.000 0.788 54 P CB 0.392 32.099 31.700 0.012 0.000 0.949 55 G N 0.978 109.780 108.800 0.003 0.000 2.414 55 G HA2 0.207 4.167 3.960 -0.000 0.000 0.236 55 G HA3 0.207 4.167 3.960 -0.000 0.000 0.236 55 G C -0.219 174.683 174.900 0.003 0.000 1.293 55 G CA -0.305 44.797 45.100 0.003 0.000 0.869 55 G HN 0.348 nan 8.290 nan 0.000 0.556 56 V N 1.807 121.722 119.914 0.002 0.000 2.637 56 V HA 0.105 4.225 4.120 -0.000 0.000 0.296 56 V C 0.475 176.569 176.094 -0.001 0.000 1.046 56 V CA -0.172 62.131 62.300 0.004 0.000 1.066 56 V CB 1.450 33.273 31.823 0.000 0.000 0.968 56 V HN 0.436 nan 8.190 nan 0.000 0.483 57 V N 4.500 124.418 119.914 0.006 0.000 2.313 57 V HA 0.289 4.409 4.120 -0.000 0.000 0.278 57 V C -0.110 175.989 176.094 0.008 0.000 1.017 57 V CA -0.503 61.794 62.300 -0.004 0.000 0.823 57 V CB 1.428 33.253 31.823 0.003 0.000 1.010 57 V HN 0.865 nan 8.190 nan 0.000 0.443 58 D N 4.051 124.450 120.400 -0.001 0.000 2.359 58 D HA 0.165 4.805 4.640 -0.000 0.000 0.230 58 D C 1.162 177.473 176.300 0.017 0.000 1.118 58 D CA -0.350 53.666 54.000 0.027 0.000 0.844 58 D CB 1.557 42.373 40.800 0.027 0.000 1.059 58 D HN 0.783 nan 8.370 nan 0.000 0.493 59 E N 2.169 122.401 120.200 0.054 0.000 2.502 59 E HA -0.099 4.251 4.350 -0.000 0.000 0.194 59 E C 0.056 176.760 176.600 0.175 0.000 1.062 59 E CA 0.256 56.669 56.400 0.023 0.000 0.867 59 E CB 0.032 29.824 29.700 0.154 0.000 0.888 59 E HN 0.471 nan 8.360 nan 0.000 0.510 60 H N 0.429 119.536 119.070 0.062 0.000 2.423 60 H HA 0.382 4.938 4.556 -0.000 0.000 0.237 60 H C -1.590 173.711 175.328 -0.044 0.000 1.391 60 H CA -0.754 55.302 56.048 0.013 0.000 1.453 60 H CB 0.813 30.604 29.762 0.048 0.000 1.484 60 H HN -0.070 nan 8.280 nan 0.000 0.505 61 V N 3.909 123.884 119.914 0.102 0.000 2.604 61 V HA 0.195 4.315 4.120 -0.000 0.000 0.305 61 V C -0.216 175.848 176.094 -0.050 0.000 1.043 61 V CA -0.839 61.508 62.300 0.077 0.000 0.888 61 V CB 1.754 33.633 31.823 0.094 0.000 0.995 61 V HN 0.746 nan 8.190 nan 0.000 0.429 62 H N 5.115 124.341 119.070 0.260 0.000 2.340 62 H HA 0.423 4.978 4.556 -0.000 0.000 0.233 62 H C 0.846 176.291 175.328 0.196 0.000 1.435 62 H CA -0.218 55.937 56.048 0.178 0.000 1.389 62 H CB 1.058 30.888 29.762 0.113 0.000 1.491 62 H HN 0.562 nan 8.280 nan 0.000 0.518 63 I N 1.154 121.908 120.570 0.306 0.000 2.546 63 I HA -0.243 3.926 4.170 -0.000 0.000 0.255 63 I C 1.328 177.516 176.117 0.119 0.000 1.163 63 I CA 0.571 62.025 61.300 0.257 0.000 1.457 63 I CB 0.201 38.364 38.000 0.272 0.000 1.092 63 I HN 0.428 nan 8.210 nan 0.000 0.434 64 I N -1.354 119.280 120.570 0.107 0.000 4.781 64 I HA -0.543 3.627 4.170 -0.000 0.000 0.042 64 I C 1.067 177.114 176.117 -0.115 0.000 0.631 64 I CA 1.641 62.952 61.300 0.018 0.000 0.598 64 I CB -1.865 36.131 38.000 -0.006 0.000 0.578 64 I HN 0.399 nan 8.210 nan 0.000 0.154 65 D N -1.014 119.256 120.400 -0.216 0.000 3.245 65 D HA -0.246 4.394 4.640 -0.000 0.000 0.196 65 D C 0.821 177.001 176.300 -0.200 0.000 1.370 65 D CA 2.664 56.418 54.000 -0.410 0.000 1.087 65 D CB -0.270 39.786 40.800 -1.239 0.000 0.612 65 D HN 0.562 nan 8.370 nan 0.000 0.704 66 M N -2.000 117.464 119.600 -0.225 0.000 7.319 66 M HA -0.252 4.228 4.480 -0.000 0.000 0.104 66 M C 1.007 177.310 176.300 0.006 0.000 0.480 66 M CA 2.123 57.385 55.300 -0.063 0.000 1.311 66 M CB -2.254 30.339 32.600 -0.012 0.000 0.421 66 M HN 0.693 nan 8.290 nan 0.000 0.175 67 D N 0.860 121.310 120.400 0.083 0.000 2.354 67 D HA 0.017 4.657 4.640 -0.000 0.000 0.216 67 D C 1.677 178.057 176.300 0.133 0.000 0.970 67 D CA 1.108 55.191 54.000 0.139 0.000 0.905 67 D CB -0.162 40.809 40.800 0.284 0.000 0.903 67 D HN 0.462 nan 8.370 nan 0.000 0.508 68 L N 0.344 121.652 121.223 0.141 0.000 2.818 68 L HA 0.170 4.509 4.340 -0.000 0.000 0.243 68 L C 2.025 178.971 176.870 0.127 0.000 1.185 68 L CA -0.232 54.719 54.840 0.186 0.000 0.988 68 L CB 0.105 42.378 42.059 0.356 0.000 1.292 68 L HN -0.031 nan 8.230 nan 0.000 0.519 69 K N -0.307 120.108 120.400 0.024 0.000 2.152 69 K HA -0.172 4.147 4.320 -0.000 0.000 0.206 69 K C 1.010 177.580 176.600 -0.050 0.000 1.048 69 K CA 1.541 57.802 56.287 -0.044 0.000 0.933 69 K CB -0.175 32.260 32.500 -0.108 0.000 0.721 69 K HN 0.289 nan 8.250 nan 0.000 0.447 70 N N 0.691 119.364 118.700 -0.044 0.000 2.461 70 N HA -0.037 4.703 4.740 -0.000 0.000 0.188 70 N C 1.363 176.806 175.510 -0.112 0.000 1.134 70 N CA 0.504 53.511 53.050 -0.072 0.000 0.878 70 N CB 0.391 38.849 38.487 -0.049 0.000 0.972 70 N HN 0.405 nan 8.380 nan 0.000 0.456 71 R N -1.159 119.253 120.500 -0.146 0.000 2.257 71 R HA 0.131 4.471 4.340 -0.000 0.000 0.195 71 R C 0.840 176.886 176.300 -0.423 0.000 0.921 71 R CA 0.387 56.292 56.100 -0.325 0.000 1.069 71 R CB 0.349 30.356 30.300 -0.488 0.000 1.115 71 R HN 0.021 nan 8.270 nan 0.000 0.571 72 Y N -1.368 118.960 120.300 0.046 0.000 2.576 72 Y HA 0.516 5.066 4.550 -0.000 0.000 0.282 72 Y C 0.862 176.783 175.900 0.035 0.000 1.139 72 Y CA 0.421 58.577 58.100 0.094 0.000 1.265 72 Y CB 0.923 39.383 38.460 0.000 0.000 1.376 72 Y HN 0.100 nan 8.280 nan 0.000 0.511 73 G N 0.058 108.924 108.800 0.110 0.000 2.616 73 G HA2 0.551 4.511 3.960 -0.000 0.000 0.294 73 G HA3 0.551 4.511 3.960 -0.000 0.000 0.294 73 G C -1.793 173.062 174.900 -0.075 0.000 1.489 73 G CA -1.115 44.001 45.100 0.027 0.000 0.836 73 G HN -0.162 nan 8.290 nan 0.000 0.527 74 R N 1.086 121.541 120.500 -0.075 0.000 2.562 74 R HA 0.433 4.773 4.340 -0.000 0.000 0.298 74 R C 0.341 176.619 176.300 -0.037 0.000 0.961 74 R CA -0.943 55.081 56.100 -0.126 0.000 0.881 74 R CB 1.380 31.642 30.300 -0.064 0.000 1.159 74 R HN 0.413 nan 8.270 nan 0.000 0.450 75 F N 1.898 121.834 119.950 -0.023 0.000 2.091 75 F HA -0.210 4.317 4.527 -0.000 0.000 0.299 75 F C 1.847 177.623 175.800 -0.041 0.000 1.103 75 F CA 1.739 59.707 58.000 -0.054 0.000 1.228 75 F CB -0.392 38.544 39.000 -0.107 0.000 0.984 75 F HN 0.534 nan 8.300 nan 0.000 0.477 76 E N -0.160 120.138 120.200 0.162 0.000 2.347 76 E HA -0.080 4.270 4.350 -0.000 0.000 0.196 76 E C 2.038 178.673 176.600 0.058 0.000 1.008 76 E CA 0.730 57.184 56.400 0.089 0.000 0.852 76 E CB -0.530 29.208 29.700 0.063 0.000 0.783 76 E HN 0.384 nan 8.360 nan 0.000 0.505 77 L N 0.219 121.473 121.223 0.052 0.000 2.276 77 L HA 0.039 4.379 4.340 -0.000 0.000 0.194 77 L C 1.417 178.309 176.870 0.037 0.000 1.099 77 L CA 0.903 55.764 54.840 0.035 0.000 0.800 77 L CB -0.268 41.803 42.059 0.020 0.000 0.994 77 L HN -0.029 nan 8.230 nan 0.000 0.475 78 D N 0.323 120.755 120.400 0.054 0.000 2.178 78 D HA -0.179 4.461 4.640 -0.000 0.000 0.201 78 D C 2.259 178.543 176.300 -0.026 0.000 0.980 78 D CA 1.517 55.538 54.000 0.035 0.000 0.842 78 D CB -0.087 40.785 40.800 0.120 0.000 0.948 78 D HN 0.253 nan 8.370 nan 0.000 0.472 79 S N 0.047 115.762 115.700 0.025 0.000 2.474 79 S HA -0.130 4.340 4.470 -0.000 0.000 0.235 79 S C 1.633 176.227 174.600 -0.010 0.000 0.997 79 S CA 0.638 58.842 58.200 0.005 0.000 0.949 79 S CB -0.198 63.023 63.200 0.035 0.000 0.766 79 S HN 0.264 nan 8.310 nan 0.000 0.517 80 E N 1.038 121.234 120.200 -0.007 0.000 2.158 80 E HA 0.004 4.354 4.350 -0.000 0.000 0.191 80 E C 2.038 178.611 176.600 -0.045 0.000 0.982 80 E CA 0.861 57.253 56.400 -0.013 0.000 0.823 80 E CB -0.166 29.534 29.700 0.001 0.000 0.766 80 E HN 0.560 nan 8.360 nan 0.000 0.468 81 S N 0.878 116.530 115.700 -0.080 0.000 2.368 81 S HA -0.143 4.327 4.470 -0.000 0.000 0.225 81 S C 2.089 176.598 174.600 -0.152 0.000 1.030 81 S CA 0.973 59.083 58.200 -0.149 0.000 0.999 81 S CB -0.094 62.966 63.200 -0.234 0.000 0.844 81 S HN 0.361 nan 8.310 nan 0.000 0.459 82 A N 1.796 124.532 122.820 -0.140 0.000 1.858 82 A HA 0.043 4.363 4.320 -0.000 0.000 0.216 82 A C 2.393 179.939 177.584 -0.063 0.000 1.190 82 A CA 1.863 53.834 52.037 -0.111 0.000 0.617 82 A CB -1.348 17.600 19.000 -0.086 0.000 0.827 82 A HN 0.522 nan 8.150 nan 0.000 0.443 83 A N -0.108 122.689 122.820 -0.039 0.000 1.903 83 A HA -0.133 4.187 4.320 -0.000 0.000 0.219 83 A C 2.376 179.943 177.584 -0.029 0.000 1.191 83 A CA 2.936 54.961 52.037 -0.020 0.000 0.638 83 A CB -1.438 17.555 19.000 -0.012 0.000 0.823 83 A HN 1.294 nan 8.150 nan 0.000 0.451 84 V N -2.313 117.578 119.914 -0.038 0.000 2.667 84 V HA 0.114 4.233 4.120 -0.000 0.000 0.252 84 V C 2.097 178.169 176.094 -0.037 0.000 1.065 84 V CA 1.848 64.129 62.300 -0.031 0.000 1.083 84 V CB -1.308 30.500 31.823 -0.026 0.000 0.692 84 V HN 0.454 nan 8.190 nan 0.000 0.468 85 G N -0.279 108.485 108.800 -0.059 0.000 2.848 85 G HA2 0.344 4.304 3.960 -0.000 0.000 0.208 85 G HA3 0.344 4.304 3.960 -0.000 0.000 0.208 85 G C 1.334 176.210 174.900 -0.039 0.000 1.152 85 G CA 0.380 45.443 45.100 -0.062 0.000 0.789 85 G HN 1.592 nan 8.290 nan 0.000 0.531 86 G N -0.198 108.585 108.800 -0.028 0.000 2.159 86 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.256 86 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.256 86 G C 0.322 175.214 174.900 -0.014 0.000 0.977 86 G CA 0.136 45.227 45.100 -0.015 0.000 0.652 86 G HN 0.485 nan 8.290 nan 0.000 0.531 87 I N 2.512 123.068 120.570 -0.024 0.000 2.281 87 I HA 0.217 4.387 4.170 -0.000 0.000 0.293 87 I C 1.874 177.985 176.117 -0.010 0.000 1.085 87 I CA 0.352 61.639 61.300 -0.021 0.000 1.257 87 I CB 1.027 39.004 38.000 -0.038 0.000 1.430 87 I HN 0.253 nan 8.210 nan 0.000 0.489 88 T N 0.036 114.589 114.554 -0.002 0.000 3.054 88 T HA -0.003 4.347 4.350 -0.000 0.000 0.259 88 T C 0.820 175.521 174.700 0.001 0.000 1.092 88 T CA 0.365 62.472 62.100 0.011 0.000 1.121 88 T CB -0.012 68.864 68.868 0.013 0.000 0.912 88 T HN 0.593 nan 8.240 nan 0.000 0.489 89 T N 0.878 115.420 114.554 -0.019 0.000 2.952 89 T HA 0.645 4.995 4.350 -0.000 0.000 0.305 89 T C -0.747 173.929 174.700 -0.041 0.000 1.064 89 T CA -1.223 60.854 62.100 -0.038 0.000 1.008 89 T CB 1.561 70.376 68.868 -0.087 0.000 1.078 89 T HN 0.523 nan 8.240 nan 0.000 0.459 90 I N 1.091 121.647 120.570 -0.024 0.000 2.846 90 I HA 0.764 4.934 4.170 -0.000 0.000 0.307 90 I C -1.154 174.928 176.117 -0.059 0.000 1.053 90 I CA -1.845 59.440 61.300 -0.025 0.000 1.050 90 I CB 2.194 40.200 38.000 0.010 0.000 1.239 90 I HN 0.632 nan 8.210 nan 0.000 0.439 91 I N 2.992 123.508 120.570 -0.091 0.000 2.420 91 I HA 0.325 4.494 4.170 -0.000 0.000 0.282 91 I C -0.257 175.876 176.117 0.027 0.000 1.019 91 I CA -0.549 60.641 61.300 -0.184 0.000 1.130 91 I CB 1.425 39.094 38.000 -0.551 0.000 1.262 91 I HN 0.585 nan 8.210 nan 0.000 0.454 92 E N 6.509 126.764 120.200 0.093 0.000 2.324 92 E HA 0.236 4.586 4.350 -0.000 0.000 0.271 92 E C -0.046 176.715 176.600 0.268 0.000 1.028 92 E CA -0.127 56.370 56.400 0.163 0.000 0.890 92 E CB 0.979 30.778 29.700 0.165 0.000 1.004 92 E HN 0.426 nan 8.360 nan 0.000 0.431 93 M N 4.690 124.354 119.600 0.107 0.000 2.157 93 M HA 0.095 4.575 4.480 -0.000 0.000 0.304 93 M C -1.489 174.852 176.300 0.068 0.000 1.171 93 M CA -1.309 53.960 55.300 -0.051 0.000 1.157 93 M CB -0.140 32.278 32.600 -0.303 0.000 1.403 93 M HN 0.175 nan 8.290 nan 0.000 0.473 94 P HA 0.207 nan 4.420 nan 0.000 0.259 94 P C -0.364 176.956 177.300 0.033 0.000 1.530 94 P CA 0.270 63.441 63.100 0.119 0.000 1.022 94 P CB -0.058 31.802 31.700 0.268 0.000 1.514 95 I N 0.600 121.097 120.570 -0.122 0.000 2.294 95 I HA 0.316 4.486 4.170 -0.000 0.000 0.295 95 I C 0.727 176.838 176.117 -0.011 0.000 1.098 95 I CA 0.529 61.722 61.300 -0.179 0.000 1.277 95 I CB 0.022 37.852 38.000 -0.284 0.000 1.434 95 I HN -0.012 nan 8.210 nan 0.000 0.498 96 T N 5.868 120.469 114.554 0.079 0.000 2.658 96 T HA 0.508 4.858 4.350 -0.000 0.000 0.305 96 T C -1.980 172.825 174.700 0.175 0.000 1.551 96 T CA -0.451 61.693 62.100 0.073 0.000 0.985 96 T CB 1.186 70.090 68.868 0.059 0.000 1.731 96 T HN 0.188 nan 8.240 nan 0.000 0.486 97 F N 3.612 123.580 119.950 0.031 0.000 2.536 97 F HA 0.680 5.207 4.527 -0.000 0.000 0.322 97 F C -2.360 173.468 175.800 0.047 0.000 1.144 97 F CA -2.018 56.013 58.000 0.052 0.000 0.924 97 F CB 2.114 41.143 39.000 0.047 0.000 1.181 97 F HN 0.290 nan 8.300 nan 0.000 0.438 98 P HA 0.219 nan 4.420 nan 0.000 0.272 98 P C -2.866 174.267 177.300 -0.278 0.000 1.223 98 P CA -1.508 61.013 63.100 -0.965 0.000 0.784 98 P CB 0.303 31.579 31.700 -0.707 0.000 0.923 99 P HA 0.072 nan 4.420 nan 0.000 0.268 99 P C 0.033 177.410 177.300 0.128 0.000 1.204 99 P CA 0.444 63.619 63.100 0.126 0.000 0.768 99 P CB -0.264 31.537 31.700 0.167 0.000 0.842 100 T N 1.285 115.974 114.554 0.225 0.000 4.313 100 T HA 0.122 4.471 4.350 -0.000 0.000 0.272 100 T C 0.913 175.789 174.700 0.294 0.000 1.298 100 T CA 0.207 62.453 62.100 0.244 0.000 1.124 100 T CB -1.149 67.884 68.868 0.274 0.000 1.352 100 T HN 0.466 nan 8.240 nan 0.000 1.013 101 T N -2.110 112.566 114.554 0.204 0.000 3.132 101 T HA 0.285 4.635 4.350 -0.000 0.000 0.274 101 T C 0.490 175.265 174.700 0.125 0.000 1.011 101 T CA -0.414 61.785 62.100 0.165 0.000 0.899 101 T CB 0.361 69.263 68.868 0.056 0.000 1.089 101 T HN 0.267 nan 8.240 nan 0.000 0.543 102 T N 1.523 116.161 114.554 0.141 0.000 2.903 102 T HA 0.463 4.813 4.350 -0.000 0.000 0.299 102 T C 0.616 175.405 174.700 0.148 0.000 1.093 102 T CA -0.692 61.474 62.100 0.109 0.000 1.002 102 T CB 2.216 71.125 68.868 0.069 0.000 1.127 102 T HN 0.004 nan 8.240 nan 0.000 0.488 103 L N 1.981 123.269 121.223 0.109 0.000 2.042 103 L HA -0.076 4.264 4.340 -0.000 0.000 0.210 103 L C 1.802 178.772 176.870 0.166 0.000 1.076 103 L CA 2.132 57.046 54.840 0.123 0.000 0.749 103 L CB -0.532 41.569 42.059 0.069 0.000 0.893 103 L HN 0.640 nan 8.230 nan 0.000 0.432 104 D N -0.069 120.395 120.400 0.107 0.000 2.084 104 D HA -0.176 4.464 4.640 -0.000 0.000 0.194 104 D C 2.165 178.518 176.300 0.088 0.000 0.990 104 D CA 1.690 55.738 54.000 0.081 0.000 0.826 104 D CB -0.267 40.560 40.800 0.044 0.000 0.971 104 D HN 0.494 nan 8.370 nan 0.000 0.453 105 A N 0.561 123.435 122.820 0.090 0.000 1.940 105 A HA -0.204 4.115 4.320 -0.000 0.000 0.219 105 A C 2.106 179.757 177.584 0.112 0.000 1.176 105 A CA 1.169 53.250 52.037 0.073 0.000 0.631 105 A CB -0.978 18.061 19.000 0.065 0.000 0.814 105 A HN 0.248 nan 8.150 nan 0.000 0.446 106 F N 0.074 120.046 119.950 0.037 0.000 2.084 106 F HA -0.116 4.411 4.527 -0.000 0.000 0.296 106 F C 1.873 177.673 175.800 0.001 0.000 1.111 106 F CA 1.416 59.440 58.000 0.041 0.000 1.224 106 F CB -0.172 38.864 39.000 0.060 0.000 0.991 106 F HN 0.122 nan 8.300 nan 0.000 0.471 107 L N 0.594 121.908 121.223 0.151 0.000 2.079 107 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 107 L C 2.341 179.160 176.870 -0.085 0.000 1.081 107 L CA 1.752 56.598 54.840 0.010 0.000 0.752 107 L CB -1.613 40.485 42.059 0.065 0.000 0.896 107 L HN 0.243 nan 8.230 nan 0.000 0.433 108 E N 0.047 120.221 120.200 -0.044 0.000 2.072 108 E HA -0.209 4.141 4.350 -0.000 0.000 0.190 108 E C 2.268 178.825 176.600 -0.071 0.000 0.982 108 E CA 1.275 57.648 56.400 -0.045 0.000 0.803 108 E CB -0.081 29.610 29.700 -0.015 0.000 0.755 108 E HN 0.301 nan 8.360 nan 0.000 0.453 109 K N 0.436 120.777 120.400 -0.097 0.000 2.097 109 K HA -0.194 4.126 4.320 -0.000 0.000 0.206 109 K C 2.165 178.646 176.600 -0.198 0.000 1.049 109 K CA 1.520 57.757 56.287 -0.084 0.000 0.933 109 K CB -0.124 32.332 32.500 -0.074 0.000 0.717 109 K HN 0.014 nan 8.250 nan 0.000 0.442 110 K N 1.184 121.385 120.400 -0.331 0.000 2.057 110 K HA -0.203 4.117 4.320 -0.000 0.000 0.207 110 K C 2.116 178.585 176.600 -0.219 0.000 1.049 110 K CA 1.578 57.659 56.287 -0.345 0.000 0.931 110 K CB -0.038 32.118 32.500 -0.573 0.000 0.714 110 K HN 0.018 nan 8.250 nan 0.000 0.440 111 K N 0.214 120.510 120.400 -0.174 0.000 2.002 111 K HA -0.175 4.144 4.320 -0.000 0.000 0.209 111 K C 2.280 178.824 176.600 -0.093 0.000 1.048 111 K CA 1.538 57.760 56.287 -0.109 0.000 0.930 111 K CB 0.030 32.485 32.500 -0.075 0.000 0.714 111 K HN 0.190 nan 8.250 nan 0.000 0.438 112 Q N 0.094 119.852 119.800 -0.070 0.000 2.002 112 Q HA -0.171 4.169 4.340 -0.000 0.000 0.204 112 Q C 2.244 178.172 176.000 -0.120 0.000 0.988 112 Q CA 1.673 57.472 55.803 -0.006 0.000 0.843 112 Q CB -0.470 28.340 28.738 0.120 0.000 0.908 112 Q HN 0.442 nan 8.270 nan 0.000 0.420 113 A N 1.112 123.687 122.820 -0.407 0.000 1.917 113 A HA -0.171 4.149 4.320 -0.000 0.000 0.219 113 A C 2.349 179.393 177.584 -0.900 0.000 1.182 113 A CA 2.060 53.380 52.037 -1.194 0.000 0.633 113 A CB -1.236 16.805 19.000 -1.599 0.000 0.819 113 A HN 0.507 nan 8.150 nan 0.000 0.448 114 G N -1.433 107.107 108.800 -0.432 0.000 2.443 114 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.219 114 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.219 114 G C 1.537 176.399 174.900 -0.063 0.000 1.131 114 G CA 0.933 45.998 45.100 -0.059 0.000 0.775 114 G HN 0.676 nan 8.290 nan 0.000 0.547 115 Q N -0.852 118.896 119.800 -0.088 0.000 2.354 115 Q HA 0.184 4.524 4.340 -0.000 0.000 0.203 115 Q C 2.326 178.318 176.000 -0.013 0.000 0.933 115 Q CA 0.346 56.132 55.803 -0.028 0.000 0.901 115 Q CB 0.316 29.047 28.738 -0.010 0.000 1.007 115 Q HN 0.350 nan 8.270 nan 0.000 0.495 116 R N -0.773 119.701 120.500 -0.043 0.000 2.394 116 R HA 0.259 4.599 4.340 -0.000 0.000 0.220 116 R C 0.080 176.381 176.300 0.001 0.000 0.887 116 R CA -0.180 55.934 56.100 0.023 0.000 1.034 116 R CB 0.729 31.104 30.300 0.126 0.000 1.179 116 R HN 0.078 nan 8.270 nan 0.000 0.561 117 L N 1.522 122.653 121.223 -0.153 0.000 2.439 117 L HA 0.073 4.413 4.340 -0.000 0.000 0.269 117 L C 1.155 178.037 176.870 0.019 0.000 1.179 117 L CA 0.487 55.240 54.840 -0.143 0.000 0.828 117 L CB 0.695 42.506 42.059 -0.413 0.000 1.106 117 L HN 0.008 nan 8.230 nan 0.000 0.467 118 K N 1.433 121.876 120.400 0.071 0.000 2.360 118 K HA 0.160 4.480 4.320 -0.000 0.000 0.196 118 K C -0.221 176.528 176.600 0.247 0.000 1.049 118 K CA 0.091 56.479 56.287 0.169 0.000 1.049 118 K CB 0.871 33.432 32.500 0.102 0.000 0.881 118 K HN 0.533 nan 8.250 nan 0.000 0.542 119 V N -1.486 118.520 119.914 0.152 0.000 3.113 119 V HA 0.441 4.560 4.120 -0.000 0.000 0.316 119 V C -0.557 175.615 176.094 0.130 0.000 1.125 119 V CA -1.249 61.139 62.300 0.148 0.000 1.026 119 V CB 1.708 33.578 31.823 0.080 0.000 1.080 119 V HN -0.157 nan 8.190 nan 0.000 0.444 120 D N 1.208 121.650 120.400 0.070 0.000 2.360 120 D HA 0.606 5.246 4.640 -0.000 0.000 0.242 120 D C -0.478 175.880 176.300 0.097 0.000 1.184 120 D CA 0.531 54.547 54.000 0.025 0.000 0.930 120 D CB 0.995 41.721 40.800 -0.124 0.000 1.161 120 D HN 0.713 nan 8.370 nan 0.000 0.447 121 F N -1.613 118.242 119.950 -0.157 0.000 2.668 121 F HA 0.787 5.314 4.527 -0.000 0.000 0.309 121 F C -1.333 174.335 175.800 -0.221 0.000 1.117 121 F CA -1.386 56.512 58.000 -0.171 0.000 0.951 121 F CB 0.887 39.790 39.000 -0.162 0.000 1.323 121 F HN 0.317 nan 8.300 nan 0.000 0.451 122 A N 2.200 124.904 122.820 -0.193 0.000 2.430 122 A HA 0.928 5.247 4.320 -0.000 0.000 0.300 122 A C -1.827 175.709 177.584 -0.079 0.000 1.124 122 A CA -0.998 50.836 52.037 -0.338 0.000 0.766 122 A CB 1.723 20.452 19.000 -0.452 0.000 1.328 122 A HN 0.889 nan 8.150 nan 0.000 0.424 123 L N 0.460 121.684 121.223 0.002 0.000 2.381 123 L HA 0.511 4.851 4.340 -0.000 0.000 0.268 123 L C -1.298 175.598 176.870 0.042 0.000 0.997 123 L CA -0.637 54.265 54.840 0.105 0.000 0.818 123 L CB 1.860 44.041 42.059 0.204 0.000 1.310 123 L HN 0.762 nan 8.230 nan 0.000 0.416 124 Y N 0.184 120.514 120.300 0.049 0.000 2.403 124 Y HA 0.639 5.189 4.550 -0.000 0.000 0.323 124 Y C 0.816 176.736 175.900 0.033 0.000 1.226 124 Y CA -0.128 57.934 58.100 -0.062 0.000 1.235 124 Y CB 1.881 40.310 38.460 -0.051 0.000 1.248 124 Y HN 0.548 nan 8.280 nan 0.000 0.489 125 G N -0.471 108.312 108.800 -0.028 0.000 2.537 125 G HA2 0.556 4.516 3.960 -0.000 0.000 0.323 125 G HA3 0.556 4.516 3.960 -0.000 0.000 0.323 125 G C -0.789 174.357 174.900 0.410 0.000 1.207 125 G CA -0.812 44.380 45.100 0.153 0.000 0.976 125 G HN 0.845 nan 8.290 nan 0.000 0.487 126 G N -1.529 107.576 108.800 0.508 0.000 2.400 126 G HA2 0.568 4.527 3.960 -0.000 0.000 0.333 126 G HA3 0.568 4.527 3.960 -0.000 0.000 0.333 126 G C -0.194 174.962 174.900 0.426 0.000 1.143 126 G CA -0.250 45.198 45.100 0.580 0.000 0.914 126 G HN 0.976 nan 8.290 nan 0.000 0.480 127 G N 0.295 109.315 108.800 0.366 0.000 2.788 127 G HA2 0.593 4.553 3.960 -0.000 0.000 0.327 127 G HA3 0.593 4.553 3.960 -0.000 0.000 0.327 127 G C -0.233 174.685 174.900 0.030 0.000 1.249 127 G CA -0.218 44.984 45.100 0.170 0.000 1.063 127 G HN 1.211 nan 8.290 nan 0.000 0.497 128 V N -0.161 119.687 119.914 -0.109 0.000 3.103 128 V HA 0.818 4.938 4.120 -0.000 0.000 0.318 128 V C -2.405 173.620 176.094 -0.115 0.000 1.114 128 V CA -3.126 59.045 62.300 -0.214 0.000 1.020 128 V CB 2.158 33.713 31.823 -0.446 0.000 1.085 128 V HN 0.414 nan 8.190 nan 0.000 0.446 129 P HA 0.233 nan 4.420 nan 0.000 0.264 129 P C 0.848 178.114 177.300 -0.056 0.000 1.193 129 P CA 1.669 64.732 63.100 -0.062 0.000 0.763 129 P CB 0.761 32.432 31.700 -0.049 0.000 0.810 130 G N 3.510 112.285 108.800 -0.041 0.000 2.176 130 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.253 130 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.253 130 G C 0.593 175.474 174.900 -0.032 0.000 0.979 130 G CA 0.302 45.382 45.100 -0.033 0.000 0.641 130 G HN 0.726 nan 8.290 nan 0.000 0.530 131 N N 0.458 119.135 118.700 -0.038 0.000 2.234 131 N HA 0.239 4.979 4.740 -0.000 0.000 0.227 131 N C 1.750 177.240 175.510 -0.034 0.000 1.151 131 N CA 0.325 53.358 53.050 -0.028 0.000 0.865 131 N CB 0.147 38.622 38.487 -0.021 0.000 1.066 131 N HN 0.327 nan 8.380 nan 0.000 0.515 132 L N 2.311 123.507 121.223 -0.045 0.000 2.054 132 L HA -0.107 4.233 4.340 -0.000 0.000 0.220 132 L C -0.747 176.080 176.870 -0.072 0.000 1.081 132 L CA 2.389 57.190 54.840 -0.066 0.000 0.780 132 L CB -1.376 40.648 42.059 -0.058 0.000 0.893 132 L HN 0.163 nan 8.230 nan 0.000 0.438 133 P HA -0.126 nan 4.420 nan 0.000 0.226 133 P C 1.021 178.302 177.300 -0.031 0.000 1.153 133 P CA 0.974 64.050 63.100 -0.040 0.000 0.777 133 P CB -0.022 31.663 31.700 -0.024 0.000 0.794 134 E N -0.037 120.151 120.200 -0.021 0.000 2.208 134 E HA -0.020 4.330 4.350 -0.000 0.000 0.193 134 E C 2.184 178.788 176.600 0.007 0.000 0.988 134 E CA 0.364 56.769 56.400 0.008 0.000 0.828 134 E CB -0.566 29.155 29.700 0.036 0.000 0.763 134 E HN 0.380 nan 8.360 nan 0.000 0.478 135 I N 0.800 121.326 120.570 -0.073 0.000 2.163 135 I HA -0.290 3.880 4.170 -0.000 0.000 0.243 135 I C 2.658 178.701 176.117 -0.124 0.000 1.085 135 I CA 1.022 62.179 61.300 -0.237 0.000 1.347 135 I CB -0.197 37.491 38.000 -0.519 0.000 1.044 135 I HN 0.001 nan 8.210 nan 0.000 0.408 136 R N 1.315 121.760 120.500 -0.091 0.000 2.091 136 R HA -0.168 4.172 4.340 -0.000 0.000 0.238 136 R C 2.174 178.516 176.300 0.070 0.000 1.136 136 R CA 1.550 57.645 56.100 -0.009 0.000 0.959 136 R CB -0.331 29.952 30.300 -0.027 0.000 0.856 136 R HN 0.430 nan 8.270 nan 0.000 0.437 137 K N -0.334 120.086 120.400 0.034 0.000 2.026 137 K HA -0.089 4.231 4.320 -0.000 0.000 0.208 137 K C 2.272 178.867 176.600 -0.009 0.000 1.048 137 K CA 1.652 57.953 56.287 0.024 0.000 0.929 137 K CB -0.150 32.359 32.500 0.016 0.000 0.713 137 K HN 0.160 nan 8.250 nan 0.000 0.439 138 M N -0.247 119.342 119.600 -0.018 0.000 2.175 138 M HA -0.156 4.324 4.480 -0.000 0.000 0.264 138 M C 2.266 178.464 176.300 -0.170 0.000 1.063 138 M CA 1.444 56.576 55.300 -0.280 0.000 1.119 138 M CB -0.439 32.027 32.600 -0.224 0.000 1.377 138 M HN 0.254 nan 8.290 nan 0.000 0.415 139 H N 1.029 120.164 119.070 0.110 0.000 2.290 139 H HA -0.183 4.373 4.556 -0.000 0.000 0.298 139 H C 1.466 176.817 175.328 0.037 0.000 1.087 139 H CA 2.179 58.315 56.048 0.147 0.000 1.291 139 H CB -0.160 29.703 29.762 0.169 0.000 1.369 139 H HN 0.264 nan 8.280 nan 0.000 0.492 140 D N -0.147 120.235 120.400 -0.029 0.000 2.263 140 D HA -0.053 4.587 4.640 -0.000 0.000 0.208 140 D C 1.692 177.954 176.300 -0.064 0.000 0.971 140 D CA 1.132 55.088 54.000 -0.073 0.000 0.867 140 D CB -0.325 40.485 40.800 0.017 0.000 0.929 140 D HN 0.576 nan 8.370 nan 0.000 0.492 141 A N -0.481 122.297 122.820 -0.071 0.000 2.251 141 A HA 0.443 4.763 4.320 -0.000 0.000 0.209 141 A C 1.691 179.359 177.584 0.140 0.000 1.187 141 A CA 0.960 53.006 52.037 0.015 0.000 0.823 141 A CB 0.144 19.155 19.000 0.018 0.000 0.846 141 A HN 0.240 nan 8.150 nan 0.000 0.486 142 G N -2.136 106.695 108.800 0.051 0.000 2.192 142 G HA2 0.170 4.130 3.960 -0.000 0.000 0.193 142 G HA3 0.170 4.130 3.960 -0.000 0.000 0.193 142 G C 0.422 175.463 174.900 0.235 0.000 0.999 142 G CA -0.020 45.215 45.100 0.224 0.000 0.659 142 G HN 1.489 nan 8.290 nan 0.000 0.503 143 A N 0.474 123.310 122.820 0.026 0.000 2.540 143 A HA 0.579 4.898 4.320 -0.000 0.000 0.239 143 A C 1.835 179.378 177.584 -0.068 0.000 1.061 143 A CA 0.872 52.890 52.037 -0.030 0.000 0.758 143 A CB 0.549 19.272 19.000 -0.462 0.000 0.991 143 A HN 1.574 nan 8.150 nan 0.000 0.502 144 V N 1.140 120.980 119.914 -0.124 0.000 2.878 144 V HA 0.507 4.627 4.120 -0.000 0.000 0.250 144 V C 0.973 177.124 176.094 0.095 0.000 1.075 144 V CA 1.111 63.382 62.300 -0.048 0.000 1.096 144 V CB -1.314 30.410 31.823 -0.164 0.000 0.724 144 V HN 1.447 nan 8.190 nan 0.000 0.467 145 G N -1.244 107.494 108.800 -0.103 0.000 2.554 145 G HA2 0.625 4.585 3.960 -0.000 0.000 0.306 145 G HA3 0.625 4.585 3.960 -0.000 0.000 0.306 145 G C -1.769 173.000 174.900 -0.218 0.000 1.320 145 G CA -0.650 44.529 45.100 0.131 0.000 0.800 145 G HN 0.082 nan 8.290 nan 0.000 0.481 149 M N 2.538 122.313 119.600 0.291 0.000 2.456 149 M HA 0.480 4.959 4.480 -0.000 0.000 0.324 149 M C 0.167 176.565 176.300 0.164 0.000 1.124 149 M CA -0.473 54.966 55.300 0.232 0.000 0.959 149 M CB 1.658 34.379 32.600 0.201 0.000 1.692 149 M HN 0.678 nan 8.290 nan 0.000 0.444 150 M N 1.030 120.732 119.600 0.169 0.000 2.465 150 M HA 0.326 4.806 4.480 -0.000 0.000 0.249 150 M C 0.196 176.552 176.300 0.093 0.000 1.130 150 M CA 0.214 55.586 55.300 0.120 0.000 1.067 150 M CB 0.617 33.295 32.600 0.131 0.000 1.394 150 M HN 0.733 nan 8.290 nan 0.000 0.483 151 A N 0.559 123.427 122.820 0.081 0.000 2.402 151 A HA 0.807 5.127 4.320 -0.000 0.000 0.291 151 A C -0.318 177.230 177.584 -0.061 0.000 1.051 151 A CA -0.851 51.199 52.037 0.022 0.000 0.716 151 A CB 0.655 19.686 19.000 0.052 0.000 1.223 151 A HN 0.249 nan 8.150 nan 0.000 0.425 152 A N 1.261 124.073 122.820 -0.014 0.000 2.281 152 A HA 0.734 5.054 4.320 -0.000 0.000 0.271 152 A C 1.180 178.738 177.584 -0.044 0.000 1.196 152 A CA 0.733 52.770 52.037 0.000 0.000 0.807 152 A CB 0.508 19.531 19.000 0.039 0.000 1.138 152 A HN 1.891 nan 8.150 nan 0.000 0.506 153 S N -3.425 112.272 115.700 -0.006 0.000 2.462 153 S HA 0.066 4.536 4.470 -0.000 0.000 0.269 153 S C -0.290 174.325 174.600 0.026 0.000 1.005 153 S CA 0.662 58.856 58.200 -0.010 0.000 1.260 153 S CB -0.089 63.078 63.200 -0.055 0.000 0.990 153 S HN 1.818 nan 8.310 nan 0.000 0.477 154 V N 1.271 121.213 119.914 0.047 0.000 2.405 154 V HA 0.623 4.743 4.120 -0.000 0.000 0.253 154 V C -3.199 172.947 176.094 0.087 0.000 0.963 154 V CA -2.308 60.029 62.300 0.062 0.000 1.003 154 V CB -0.068 31.784 31.823 0.048 0.000 1.251 154 V HN 0.039 nan 8.190 nan 0.000 0.520 155 P HA 0.324 nan 4.420 nan 0.000 0.265 155 P C 1.328 178.663 177.300 0.058 0.000 1.187 155 P CA 2.231 65.365 63.100 0.057 0.000 0.766 155 P CB 0.941 32.663 31.700 0.037 0.000 0.820 156 G N 1.969 110.802 108.800 0.055 0.000 2.579 156 G HA2 -0.405 3.555 3.960 -0.000 0.000 0.222 156 G HA3 -0.405 3.555 3.960 -0.000 0.000 0.222 156 G C 1.045 176.005 174.900 0.100 0.000 1.201 156 G CA 0.573 45.708 45.100 0.058 0.000 0.710 156 G HN 0.543 nan 8.290 nan 0.000 0.516 157 M N -0.794 118.887 119.600 0.135 0.000 2.115 157 M HA 0.561 5.041 4.480 -0.000 0.000 0.261 157 M C 0.374 176.818 176.300 0.241 0.000 1.079 157 M CA 1.343 56.780 55.300 0.228 0.000 1.143 157 M CB 0.279 33.011 32.600 0.220 0.000 1.332 157 M HN 0.274 nan 8.290 nan 0.000 0.421 158 F N 1.369 121.359 119.950 0.067 0.000 2.553 158 F HA 0.320 4.847 4.527 -0.000 0.000 0.335 158 F C -1.293 174.530 175.800 0.038 0.000 1.148 158 F CA -1.190 56.844 58.000 0.056 0.000 0.963 158 F CB 0.909 39.938 39.000 0.049 0.000 1.217 158 F HN 0.157 nan 8.300 nan 0.000 0.441 159 D N 3.506 123.856 120.400 -0.084 0.000 2.277 159 D HA 0.619 5.259 4.640 -0.000 0.000 0.250 159 D C -0.483 175.827 176.300 0.017 0.000 1.032 159 D CA -0.505 53.490 54.000 -0.009 0.000 0.947 159 D CB 1.387 42.161 40.800 -0.044 0.000 1.159 159 D HN 0.594 nan 8.370 nan 0.000 0.460 160 A N 0.591 123.439 122.820 0.047 0.000 2.332 160 A HA 0.538 4.858 4.320 -0.000 0.000 0.258 160 A C 0.080 177.677 177.584 0.022 0.000 1.087 160 A CA -0.610 51.462 52.037 0.059 0.000 0.802 160 A CB 0.311 19.341 19.000 0.051 0.000 1.042 160 A HN 0.500 nan 8.150 nan 0.000 0.489 161 V N 0.049 119.980 119.914 0.028 0.000 2.850 161 V HA 0.780 4.900 4.120 -0.000 0.000 0.315 161 V C 0.435 176.527 176.094 -0.002 0.000 1.064 161 V CA -0.166 62.135 62.300 0.002 0.000 0.979 161 V CB 1.029 32.850 31.823 -0.004 0.000 1.039 161 V HN 1.216 nan 8.190 nan 0.000 0.452 162 S N 0.763 116.455 115.700 -0.012 0.000 2.681 162 S HA 0.291 4.761 4.470 -0.000 0.000 0.270 162 S C 0.565 175.148 174.600 -0.028 0.000 1.209 162 S CA -0.139 58.052 58.200 -0.014 0.000 0.988 162 S CB 0.966 64.158 63.200 -0.013 0.000 1.006 162 S HN 0.770 nan 8.310 nan 0.000 0.558 163 D N 1.179 121.560 120.400 -0.031 0.000 2.149 163 D HA -0.028 4.612 4.640 -0.000 0.000 0.198 163 D C 2.038 178.320 176.300 -0.030 0.000 0.990 163 D CA 1.694 55.665 54.000 -0.049 0.000 0.839 163 D CB -1.034 39.736 40.800 -0.050 0.000 0.948 163 D HN 0.755 nan 8.370 nan 0.000 0.460 164 G N 0.981 109.773 108.800 -0.012 0.000 2.404 164 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.215 164 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.215 164 G C 1.494 176.424 174.900 0.049 0.000 1.174 164 G CA 0.464 45.583 45.100 0.032 0.000 0.780 164 G HN 0.306 nan 8.290 nan 0.000 0.537 165 E N -0.055 120.145 120.200 0.001 0.000 2.072 165 E HA -0.086 4.263 4.350 -0.000 0.000 0.191 165 E C 2.397 178.966 176.600 -0.052 0.000 0.985 165 E CA 0.699 57.088 56.400 -0.017 0.000 0.801 165 E CB -0.220 29.466 29.700 -0.024 0.000 0.750 165 E HN 0.330 nan 8.360 nan 0.000 0.452 166 L N 0.774 121.941 121.223 -0.094 0.000 2.046 166 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 166 L C 2.148 178.777 176.870 -0.401 0.000 1.077 166 L CA 1.516 56.210 54.840 -0.243 0.000 0.747 166 L CB -0.529 41.354 42.059 -0.294 0.000 0.896 166 L HN 0.045 nan 8.230 nan 0.000 0.432 167 F N 0.616 120.347 119.950 -0.366 0.000 2.134 167 F HA -0.176 4.351 4.527 -0.000 0.000 0.299 167 F C 2.330 178.071 175.800 -0.098 0.000 1.097 167 F CA 1.895 59.734 58.000 -0.269 0.000 1.264 167 F CB -0.252 38.661 39.000 -0.145 0.000 1.001 167 F HN 0.246 nan 8.300 nan 0.000 0.479 168 E N 0.232 120.360 120.200 -0.119 0.000 2.150 168 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 168 E C 2.386 178.891 176.600 -0.159 0.000 0.985 168 E CA 1.502 57.804 56.400 -0.163 0.000 0.814 168 E CB -0.229 29.443 29.700 -0.047 0.000 0.752 168 E HN 0.483 nan 8.360 nan 0.000 0.466 169 I N 0.468 120.977 120.570 -0.102 0.000 2.252 169 I HA -0.237 3.933 4.170 -0.000 0.000 0.245 169 I C 2.038 178.195 176.117 0.067 0.000 1.102 169 I CA 0.763 62.043 61.300 -0.033 0.000 1.385 169 I CB -0.203 37.811 38.000 0.023 0.000 1.064 169 I HN 0.035 nan 8.210 nan 0.000 0.414 170 F N 1.545 121.389 119.950 -0.177 0.000 2.126 170 F HA -0.243 4.284 4.527 -0.000 0.000 0.299 170 F C 2.708 178.355 175.800 -0.255 0.000 1.096 170 F CA 1.358 59.248 58.000 -0.183 0.000 1.255 170 F CB -1.140 37.756 39.000 -0.174 0.000 0.997 170 F HN 0.179 nan 8.300 nan 0.000 0.479 171 Q N -0.475 119.213 119.800 -0.186 0.000 2.084 171 Q HA -0.184 4.156 4.340 -0.000 0.000 0.202 171 Q C 2.163 178.068 176.000 -0.158 0.000 0.978 171 Q CA 1.301 56.966 55.803 -0.231 0.000 0.844 171 Q CB -0.247 28.290 28.738 -0.334 0.000 0.898 171 Q HN 0.289 nan 8.270 nan 0.000 0.426 172 E N 0.655 120.763 120.200 -0.153 0.000 2.051 172 E HA -0.165 4.185 4.350 -0.000 0.000 0.192 172 E C 2.048 178.536 176.600 -0.187 0.000 0.991 172 E CA 0.812 57.113 56.400 -0.165 0.000 0.799 172 E CB -0.098 29.491 29.700 -0.186 0.000 0.748 172 E HN 0.297 nan 8.360 nan 0.000 0.449 173 I N 1.023 121.492 120.570 -0.168 0.000 2.208 173 I HA -0.256 3.914 4.170 -0.000 0.000 0.245 173 I C 2.388 178.420 176.117 -0.140 0.000 1.097 173 I CA 1.220 62.426 61.300 -0.155 0.000 1.363 173 I CB -1.505 36.449 38.000 -0.077 0.000 1.051 173 I HN -0.040 nan 8.210 nan 0.000 0.413 174 A N 0.768 123.512 122.820 -0.127 0.000 1.902 174 A HA -0.075 4.245 4.320 -0.000 0.000 0.217 174 A C 2.537 180.055 177.584 -0.110 0.000 1.181 174 A CA 1.841 53.810 52.037 -0.113 0.000 0.623 174 A CB -0.731 18.208 19.000 -0.102 0.000 0.818 174 A HN 0.414 nan 8.150 nan 0.000 0.443 175 A N -1.485 121.262 122.820 -0.121 0.000 2.015 175 A HA -0.095 4.224 4.320 -0.000 0.000 0.219 175 A C 2.074 179.573 177.584 -0.141 0.000 1.163 175 A CA 1.580 53.550 52.037 -0.112 0.000 0.646 175 A CB -0.916 18.021 19.000 -0.105 0.000 0.806 175 A HN 0.592 nan 8.150 nan 0.000 0.448 176 C N -1.805 117.362 119.300 -0.221 0.000 2.563 176 C HA 0.432 4.892 4.460 -0.000 0.000 0.268 176 C C 1.930 176.728 174.990 -0.319 0.000 1.365 176 C CA 0.211 58.994 59.018 -0.391 0.000 1.754 176 C CB -0.889 26.434 27.740 -0.695 0.000 1.932 176 C HN 1.059 nan 8.230 nan 0.000 0.536 177 G N 1.450 110.147 108.800 -0.170 0.000 2.198 177 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.257 177 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.257 177 G C 0.264 175.148 174.900 -0.026 0.000 1.042 177 G CA 0.607 45.663 45.100 -0.074 0.000 0.791 177 G HN 0.561 nan 8.290 nan 0.000 0.502 178 S N -2.111 113.563 115.700 -0.044 0.000 2.521 178 S HA 0.830 5.300 4.470 -0.000 0.000 0.278 178 S C 0.412 175.053 174.600 0.068 0.000 1.140 178 S CA 0.237 58.500 58.200 0.105 0.000 1.028 178 S CB 1.490 64.836 63.200 0.243 0.000 1.203 178 S HN 0.944 nan 8.310 nan 0.000 0.491 179 V N 1.404 121.409 119.914 0.152 0.000 2.789 179 V HA 0.649 4.769 4.120 -0.000 0.000 0.311 179 V C -0.988 175.229 176.094 0.205 0.000 1.073 179 V CA -0.699 61.628 62.300 0.045 0.000 0.921 179 V CB 1.579 33.306 31.823 -0.160 0.000 1.009 179 V HN 0.741 nan 8.190 nan 0.000 0.426 180 I N 5.063 125.693 120.570 0.101 0.000 2.465 180 I HA 0.766 4.936 4.170 -0.000 0.000 0.291 180 I C -0.495 175.704 176.117 0.137 0.000 1.014 180 I CA -0.408 61.004 61.300 0.185 0.000 1.093 180 I CB 1.899 39.964 38.000 0.108 0.000 1.267 180 I HN 0.535 nan 8.210 nan 0.000 0.431 181 V N 6.842 126.876 119.914 0.200 0.000 2.715 181 V HA 0.953 5.073 4.120 -0.000 0.000 0.310 181 V C -0.734 175.432 176.094 0.119 0.000 1.054 181 V CA -0.490 61.883 62.300 0.122 0.000 0.928 181 V CB 1.388 33.274 31.823 0.104 0.000 1.007 181 V HN 0.864 nan 8.190 nan 0.000 0.437 182 V N 1.113 121.091 119.914 0.107 0.000 3.078 182 V HA 0.656 4.776 4.120 -0.000 0.000 0.311 182 V C -0.722 175.455 176.094 0.138 0.000 1.138 182 V CA -0.682 61.716 62.300 0.163 0.000 1.007 182 V CB 1.665 33.630 31.823 0.237 0.000 1.045 182 V HN 1.285 nan 8.190 nan 0.000 0.432 183 H N 2.602 121.746 119.070 0.122 0.000 2.597 183 H HA 0.776 5.332 4.556 -0.000 0.000 0.303 183 H C 0.073 175.516 175.328 0.192 0.000 1.057 183 H CA 0.150 56.328 56.048 0.216 0.000 1.261 183 H CB 1.127 31.045 29.762 0.261 0.000 1.397 183 H HN 1.221 nan 8.280 nan 0.000 0.461 184 A N 5.650 128.574 122.820 0.173 0.000 2.366 184 A HA 0.367 4.687 4.320 -0.000 0.000 0.322 184 A C -0.459 177.207 177.584 0.137 0.000 1.397 184 A CA -0.458 51.677 52.037 0.163 0.000 0.984 184 A CB 0.161 19.223 19.000 0.102 0.000 1.149 184 A HN 0.890 nan 8.150 nan 0.000 0.540 185 E N 1.106 121.424 120.200 0.196 0.000 2.433 185 E HA 0.209 4.558 4.350 -0.000 0.000 0.278 185 E C -1.300 175.344 176.600 0.073 0.000 0.976 185 E CA -1.006 55.462 56.400 0.114 0.000 0.793 185 E CB 1.660 31.465 29.700 0.175 0.000 1.311 185 E HN 0.559 nan 8.360 nan 0.000 0.460 186 N N 1.985 120.689 118.700 0.007 0.000 2.500 186 N HA 0.006 4.746 4.740 -0.000 0.000 0.236 186 N C 0.482 175.992 175.510 0.001 0.000 1.022 186 N CA 0.286 53.337 53.050 0.001 0.000 0.935 186 N CB 1.164 39.634 38.487 -0.029 0.000 1.147 186 N HN 0.660 nan 8.380 nan 0.000 0.512 187 E N 2.267 122.479 120.200 0.020 0.000 2.049 187 E HA -0.209 4.141 4.350 -0.000 0.000 0.198 187 E C 0.904 177.507 176.600 0.006 0.000 1.007 187 E CA 1.900 58.310 56.400 0.016 0.000 0.809 187 E CB 0.111 29.823 29.700 0.020 0.000 0.749 187 E HN 0.518 nan 8.360 nan 0.000 0.450 188 T N 0.169 114.727 114.554 0.006 0.000 2.788 188 T HA -0.088 4.262 4.350 -0.000 0.000 0.268 188 T C 1.749 176.451 174.700 0.004 0.000 1.044 188 T CA 1.292 63.395 62.100 0.005 0.000 1.139 188 T CB -0.159 68.715 68.868 0.010 0.000 0.867 188 T HN 0.190 nan 8.240 nan 0.000 0.454 189 I N 0.184 120.754 120.570 0.000 0.000 2.406 189 I HA -0.045 4.125 4.170 -0.000 0.000 0.249 189 I C 2.086 178.191 176.117 -0.020 0.000 1.122 189 I CA 0.898 62.199 61.300 0.002 0.000 1.431 189 I CB -0.208 37.781 38.000 -0.019 0.000 1.087 189 I HN 0.231 nan 8.210 nan 0.000 0.424 190 I N 0.455 121.004 120.570 -0.035 0.000 2.208 190 I HA -0.340 3.830 4.170 -0.000 0.000 0.245 190 I C 2.565 178.674 176.117 -0.014 0.000 1.097 190 I CA 1.551 62.835 61.300 -0.027 0.000 1.363 190 I CB -0.412 37.583 38.000 -0.008 0.000 1.051 190 I HN 0.320 nan 8.210 nan 0.000 0.413 191 Q N 0.559 120.350 119.800 -0.014 0.000 2.061 191 Q HA -0.219 4.121 4.340 -0.000 0.000 0.204 191 Q C 2.490 178.466 176.000 -0.039 0.000 0.984 191 Q CA 1.899 57.684 55.803 -0.029 0.000 0.846 191 Q CB -0.332 28.393 28.738 -0.021 0.000 0.902 191 Q HN 0.591 nan 8.270 nan 0.000 0.421 192 A N 0.981 123.790 122.820 -0.018 0.000 1.883 192 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 192 A C 2.097 179.673 177.584 -0.013 0.000 1.186 192 A CA 1.272 53.303 52.037 -0.011 0.000 0.624 192 A CB -0.793 18.215 19.000 0.013 0.000 0.822 192 A HN 0.298 nan 8.150 nan 0.000 0.444 193 L N -1.066 120.157 121.223 0.001 0.000 2.083 193 L HA -0.252 4.088 4.340 -0.000 0.000 0.209 193 L C 2.895 179.749 176.870 -0.026 0.000 1.083 193 L CA 1.541 56.389 54.840 0.013 0.000 0.752 193 L CB -0.608 41.471 42.059 0.033 0.000 0.899 193 L HN 0.503 nan 8.230 nan 0.000 0.433 194 Q N 0.044 119.798 119.800 -0.075 0.000 2.061 194 Q HA -0.237 4.102 4.340 -0.000 0.000 0.204 194 Q C 2.279 178.111 176.000 -0.280 0.000 0.984 194 Q CA 1.648 57.314 55.803 -0.229 0.000 0.846 194 Q CB 0.018 28.594 28.738 -0.270 0.000 0.902 194 Q HN 0.444 nan 8.270 nan 0.000 0.421 195 K N 0.287 120.580 120.400 -0.178 0.000 2.026 195 K HA -0.189 4.131 4.320 -0.000 0.000 0.208 195 K C 2.168 178.705 176.600 -0.105 0.000 1.048 195 K CA 1.431 57.628 56.287 -0.150 0.000 0.929 195 K CB -0.108 32.335 32.500 -0.096 0.000 0.713 195 K HN 0.298 nan 8.250 nan 0.000 0.439 196 Q N 0.630 120.395 119.800 -0.059 0.000 2.030 196 Q HA -0.153 4.187 4.340 -0.000 0.000 0.204 196 Q C 2.275 178.267 176.000 -0.014 0.000 0.986 196 Q CA 1.441 57.229 55.803 -0.024 0.000 0.843 196 Q CB -0.272 28.468 28.738 0.004 0.000 0.904 196 Q HN 0.339 nan 8.270 nan 0.000 0.420 197 I N 0.741 121.308 120.570 -0.005 0.000 2.226 197 I HA -0.275 3.895 4.170 -0.000 0.000 0.245 197 I C 2.389 178.533 176.117 0.045 0.000 1.100 197 I CA 1.203 62.538 61.300 0.059 0.000 1.374 197 I CB -0.181 37.912 38.000 0.156 0.000 1.057 197 I HN 0.161 nan 8.210 nan 0.000 0.413 198 K N 0.715 121.047 120.400 -0.114 0.000 2.057 198 K HA -0.151 4.169 4.320 -0.000 0.000 0.207 198 K C 2.262 178.831 176.600 -0.052 0.000 1.049 198 K CA 1.447 57.641 56.287 -0.154 0.000 0.931 198 K CB -0.223 32.025 32.500 -0.421 0.000 0.714 198 K HN 0.300 nan 8.250 nan 0.000 0.440 199 A N 1.266 124.051 122.820 -0.059 0.000 1.940 199 A HA -0.145 4.175 4.320 -0.000 0.000 0.219 199 A C 2.147 179.734 177.584 0.004 0.000 1.176 199 A CA 1.938 53.958 52.037 -0.028 0.000 0.631 199 A CB -0.587 18.395 19.000 -0.030 0.000 0.814 199 A HN 0.360 nan 8.150 nan 0.000 0.446 200 A N -1.453 121.379 122.820 0.021 0.000 2.252 200 A HA 0.405 4.725 4.320 -0.000 0.000 0.207 200 A C 1.654 179.271 177.584 0.056 0.000 1.194 200 A CA 1.110 53.169 52.037 0.037 0.000 0.809 200 A CB -1.281 17.745 19.000 0.045 0.000 0.814 200 A HN 1.983 nan 8.150 nan 0.000 0.482 201 G N -1.370 107.468 108.800 0.064 0.000 2.198 201 G HA2 -0.027 3.932 3.960 -0.000 0.000 0.257 201 G HA3 -0.027 3.932 3.960 -0.000 0.000 0.257 201 G C 0.523 175.505 174.900 0.137 0.000 1.042 201 G CA 0.182 45.336 45.100 0.089 0.000 0.791 201 G HN 1.392 nan 8.290 nan 0.000 0.502 202 G N -0.732 108.188 108.800 0.199 0.000 2.353 202 G HA2 0.572 4.532 3.960 -0.000 0.000 0.284 202 G HA3 0.572 4.532 3.960 -0.000 0.000 0.284 202 G C 0.486 175.615 174.900 0.382 0.000 1.172 202 G CA -0.313 44.934 45.100 0.246 0.000 0.854 202 G HN 0.380 nan 8.290 nan 0.000 0.485 203 K N 1.387 121.886 120.400 0.165 0.000 2.553 203 K HA 0.104 4.424 4.320 -0.000 0.000 0.205 203 K C -0.200 176.286 176.600 -0.190 0.000 1.168 203 K CA -0.481 55.812 56.287 0.010 0.000 1.043 203 K CB 0.784 33.325 32.500 0.067 0.000 0.967 203 K HN 0.460 nan 8.250 nan 0.000 0.585 204 D N 0.761 121.091 120.400 -0.116 0.000 2.372 204 D HA 0.032 4.672 4.640 -0.000 0.000 0.243 204 D C 1.212 177.391 176.300 -0.201 0.000 1.297 204 D CA 0.278 54.209 54.000 -0.116 0.000 0.958 204 D CB 0.732 41.510 40.800 -0.037 0.000 1.114 204 D HN -0.156 nan 8.370 nan 0.000 0.496 205 M N 0.226 119.748 119.600 -0.130 0.000 2.394 205 M HA 0.026 4.506 4.480 -0.000 0.000 0.266 205 M C 1.833 178.120 176.300 -0.022 0.000 1.098 205 M CA 0.647 55.881 55.300 -0.110 0.000 1.149 205 M CB -0.983 31.558 32.600 -0.097 0.000 1.369 205 M HN 0.433 nan 8.290 nan 0.000 0.450 206 A N 0.169 122.976 122.820 -0.022 0.000 1.902 206 A HA -0.035 4.285 4.320 -0.000 0.000 0.217 206 A C 2.331 179.920 177.584 0.009 0.000 1.181 206 A CA 2.074 54.113 52.037 0.002 0.000 0.623 206 A CB -0.916 18.091 19.000 0.012 0.000 0.818 206 A HN 0.457 nan 8.150 nan 0.000 0.443 207 A N -1.381 121.442 122.820 0.006 0.000 1.933 207 A HA -0.105 4.215 4.320 -0.000 0.000 0.218 207 A C 2.125 179.756 177.584 0.078 0.000 1.175 207 A CA 1.761 53.842 52.037 0.074 0.000 0.628 207 A CB -0.795 18.274 19.000 0.115 0.000 0.814 207 A HN 0.774 nan 8.150 nan 0.000 0.444 208 Y N 0.596 120.753 120.300 -0.238 0.000 2.089 208 Y HA -0.202 4.348 4.550 -0.000 0.000 0.282 208 Y C 2.375 178.253 175.900 -0.037 0.000 1.139 208 Y CA 2.150 60.096 58.100 -0.257 0.000 1.123 208 Y CB -0.493 37.729 38.460 -0.397 0.000 0.980 208 Y HN 0.390 nan 8.280 nan 0.000 0.493 209 E N 0.736 120.752 120.200 -0.307 0.000 2.114 209 E HA -0.272 4.078 4.350 -0.000 0.000 0.199 209 E C 2.203 178.680 176.600 -0.205 0.000 1.008 209 E CA 1.568 57.776 56.400 -0.320 0.000 0.810 209 E CB -0.463 29.175 29.700 -0.102 0.000 0.739 209 E HN 0.586 nan 8.360 nan 0.000 0.456 210 A N 0.650 123.423 122.820 -0.077 0.000 2.067 210 A HA -0.130 4.190 4.320 -0.000 0.000 0.219 210 A C 2.289 179.875 177.584 0.003 0.000 1.158 210 A CA 1.832 53.866 52.037 -0.006 0.000 0.661 210 A CB -0.521 18.508 19.000 0.049 0.000 0.801 210 A HN 0.406 nan 8.150 nan 0.000 0.452 211 S N -1.128 114.578 115.700 0.010 0.000 2.489 211 S HA -0.014 4.456 4.470 -0.000 0.000 0.228 211 S C 0.841 175.406 174.600 -0.059 0.000 0.995 211 S CA 0.630 58.864 58.200 0.056 0.000 0.934 211 S CB -0.121 63.243 63.200 0.273 0.000 0.771 211 S HN 0.637 nan 8.310 nan 0.000 0.522 212 Q N 1.913 121.609 119.800 -0.174 0.000 3.048 212 Q HA 0.349 4.688 4.340 -0.000 0.000 0.337 212 Q C -2.791 173.081 176.000 -0.212 0.000 0.845 212 Q CA -1.990 53.692 55.803 -0.201 0.000 0.942 212 Q CB 1.564 30.166 28.738 -0.226 0.000 1.454 212 Q HN 0.431 nan 8.270 nan 0.000 0.392 213 P HA -0.091 nan 4.420 nan 0.000 0.271 213 P C 1.258 178.455 177.300 -0.172 0.000 1.238 213 P CA 0.045 63.064 63.100 -0.136 0.000 0.794 213 P CB 1.002 32.691 31.700 -0.019 0.000 0.959 214 V N -0.821 119.061 119.914 -0.053 0.000 2.427 214 V HA -0.241 3.879 4.120 -0.000 0.000 0.248 214 V C 2.276 178.360 176.094 -0.017 0.000 1.051 214 V CA 2.052 64.331 62.300 -0.036 0.000 1.048 214 V CB -2.178 29.655 31.823 0.017 0.000 0.666 214 V HN 0.516 nan 8.190 nan 0.000 0.456 215 F N 3.697 123.642 119.950 -0.008 0.000 2.202 215 F HA -0.145 4.382 4.527 -0.000 0.000 0.301 215 F C 2.161 177.962 175.800 0.002 0.000 1.082 215 F CA 1.900 59.899 58.000 -0.002 0.000 1.313 215 F CB -1.130 37.870 39.000 -0.000 0.000 1.024 215 F HN 0.433 nan 8.300 nan 0.000 0.495 216 Q N 0.763 120.056 119.800 -0.845 0.000 2.212 216 Q HA -0.070 4.270 4.340 -0.000 0.000 0.199 216 Q C 2.029 177.899 176.000 -0.216 0.000 0.950 216 Q CA 1.575 57.034 55.803 -0.574 0.000 0.863 216 Q CB -0.990 27.329 28.738 -0.698 0.000 0.944 216 Q HN 0.728 nan 8.270 nan 0.000 0.465 217 E N 1.148 121.241 120.200 -0.179 0.000 2.072 217 E HA -0.204 4.146 4.350 -0.000 0.000 0.191 217 E C 1.410 177.987 176.600 -0.037 0.000 0.985 217 E CA 1.353 57.701 56.400 -0.087 0.000 0.801 217 E CB -0.163 29.481 29.700 -0.094 0.000 0.750 217 E HN 0.649 nan 8.360 nan 0.000 0.452 218 N N 0.217 118.904 118.700 -0.021 0.000 2.309 218 N HA -0.151 4.588 4.740 -0.000 0.000 0.182 218 N C 1.864 177.399 175.510 0.040 0.000 1.018 218 N CA 0.573 53.634 53.050 0.019 0.000 0.876 218 N CB 0.002 38.515 38.487 0.042 0.000 0.972 218 N HN 0.177 nan 8.380 nan 0.000 0.434 219 E N 1.842 122.070 120.200 0.047 0.000 2.072 219 E HA -0.126 4.224 4.350 -0.000 0.000 0.191 219 E C 1.855 178.483 176.600 0.047 0.000 0.985 219 E CA 0.951 57.391 56.400 0.065 0.000 0.801 219 E CB -0.058 29.696 29.700 0.090 0.000 0.750 219 E HN 0.317 nan 8.360 nan 0.000 0.452 220 A N 1.252 124.092 122.820 0.034 0.000 1.933 220 A HA -0.120 4.200 4.320 -0.000 0.000 0.218 220 A C 2.410 180.032 177.584 0.063 0.000 1.175 220 A CA 1.271 53.337 52.037 0.049 0.000 0.628 220 A CB -0.617 18.416 19.000 0.054 0.000 0.814 220 A HN 0.314 nan 8.150 nan 0.000 0.444 221 I N -0.973 119.627 120.570 0.051 0.000 2.179 221 I HA -0.306 3.864 4.170 -0.000 0.000 0.242 221 I C 2.788 178.941 176.117 0.061 0.000 1.088 221 I CA 1.859 63.192 61.300 0.055 0.000 1.357 221 I CB -0.339 37.681 38.000 0.034 0.000 1.051 221 I HN 0.463 nan 8.210 nan 0.000 0.409 222 Q N 0.882 120.714 119.800 0.053 0.000 2.096 222 Q HA -0.252 4.088 4.340 -0.000 0.000 0.204 222 Q C 2.358 178.394 176.000 0.059 0.000 0.982 222 Q CA 1.735 57.568 55.803 0.051 0.000 0.850 222 Q CB -0.082 28.684 28.738 0.047 0.000 0.901 222 Q HN 0.263 nan 8.270 nan 0.000 0.422 223 R N -0.805 119.732 120.500 0.062 0.000 2.066 223 R HA -0.117 4.223 4.340 -0.000 0.000 0.232 223 R C 2.159 178.518 176.300 0.098 0.000 1.131 223 R CA 1.221 57.358 56.100 0.062 0.000 0.955 223 R CB -0.354 29.975 30.300 0.047 0.000 0.851 223 R HN 0.363 nan 8.270 nan 0.000 0.432 224 A N 0.905 123.802 122.820 0.129 0.000 1.902 224 A HA -0.166 4.153 4.320 -0.000 0.000 0.217 224 A C 1.983 179.719 177.584 0.254 0.000 1.181 224 A CA 1.066 53.243 52.037 0.234 0.000 0.623 224 A CB -0.499 18.646 19.000 0.241 0.000 0.818 224 A HN 0.217 nan 8.150 nan 0.000 0.443 225 L N -0.972 120.338 121.223 0.145 0.000 2.012 225 L HA -0.159 4.181 4.340 -0.000 0.000 0.210 225 L C 2.381 179.318 176.870 0.111 0.000 1.073 225 L CA 1.480 56.380 54.840 0.100 0.000 0.748 225 L CB -1.111 40.981 42.059 0.055 0.000 0.891 225 L HN 0.292 nan 8.230 nan 0.000 0.431 226 L N -1.332 119.952 121.223 0.102 0.000 2.083 226 L HA -0.188 4.152 4.340 -0.000 0.000 0.209 226 L C 2.347 179.299 176.870 0.136 0.000 1.083 226 L CA 1.502 56.394 54.840 0.087 0.000 0.752 226 L CB -0.687 41.404 42.059 0.053 0.000 0.899 226 L HN 0.197 nan 8.230 nan 0.000 0.433 227 L N -1.238 120.111 121.223 0.211 0.000 2.179 227 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 227 L C 2.481 179.655 176.870 0.507 0.000 1.096 227 L CA 0.870 55.914 54.840 0.341 0.000 0.779 227 L CB -0.587 41.640 42.059 0.280 0.000 0.922 227 L HN 0.368 nan 8.230 nan 0.000 0.443 228 Q N 1.307 121.365 119.800 0.430 0.000 2.123 228 Q HA -0.225 4.115 4.340 -0.000 0.000 0.199 228 Q C 1.953 178.024 176.000 0.117 0.000 0.966 228 Q CA 1.671 57.584 55.803 0.184 0.000 0.845 228 Q CB -0.286 28.415 28.738 -0.061 0.000 0.907 228 Q HN 0.135 nan 8.270 nan 0.000 0.439 229 K N 0.550 121.018 120.400 0.112 0.000 2.127 229 K HA -0.251 4.069 4.320 -0.000 0.000 0.208 229 K C 1.824 178.480 176.600 0.093 0.000 1.047 229 K CA 2.001 58.330 56.287 0.070 0.000 0.927 229 K CB -0.301 32.235 32.500 0.060 0.000 0.716 229 K HN 0.418 nan 8.250 nan 0.000 0.450 230 E N -1.150 119.150 120.200 0.166 0.000 2.190 230 E HA 0.182 4.532 4.350 -0.000 0.000 0.191 230 E C 1.535 178.271 176.600 0.227 0.000 0.978 230 E CA 0.953 57.474 56.400 0.203 0.000 0.839 230 E CB -0.005 29.853 29.700 0.263 0.000 0.787 230 E HN 0.347 nan 8.360 nan 0.000 0.473 231 A N -0.485 122.476 122.820 0.236 0.000 1.984 231 A HA 0.333 4.653 4.320 -0.000 0.000 0.214 231 A C 1.943 179.532 177.584 0.007 0.000 1.173 231 A CA 1.033 53.126 52.037 0.093 0.000 0.673 231 A CB -0.559 18.496 19.000 0.093 0.000 0.830 231 A HN 0.458 nan 8.150 nan 0.000 0.453 232 G N -1.203 107.594 108.800 -0.005 0.000 2.148 232 G HA2 -0.297 3.662 3.960 -0.000 0.000 0.254 232 G HA3 -0.297 3.662 3.960 -0.000 0.000 0.254 232 G C 0.465 175.311 174.900 -0.090 0.000 0.981 232 G CA 0.518 45.592 45.100 -0.043 0.000 0.670 232 G HN 1.543 nan 8.290 nan 0.000 0.528 233 C N -0.609 118.599 119.300 -0.153 0.000 2.534 233 C HA 0.805 5.265 4.460 -0.000 0.000 0.385 233 C C 1.173 176.044 174.990 -0.198 0.000 1.264 233 C CA -1.587 57.318 59.018 -0.189 0.000 2.342 233 C CB 0.864 28.444 27.740 -0.267 0.000 2.564 233 C HN 0.599 nan 8.230 nan 0.000 0.603 234 R N 1.299 121.714 120.500 -0.141 0.000 2.449 234 R HA 0.440 4.780 4.340 -0.000 0.000 0.296 234 R C -0.867 175.348 176.300 -0.142 0.000 1.047 234 R CA -0.206 55.833 56.100 -0.102 0.000 1.018 234 R CB 0.291 30.528 30.300 -0.106 0.000 0.962 234 R HN 0.804 nan 8.270 nan 0.000 0.428 235 L N 6.153 127.317 121.223 -0.098 0.000 2.362 235 L HA 0.530 4.870 4.340 -0.000 0.000 0.275 235 L C -1.221 175.661 176.870 0.020 0.000 0.998 235 L CA -0.391 54.379 54.840 -0.116 0.000 0.820 235 L CB 1.765 43.691 42.059 -0.221 0.000 1.270 235 L HN 0.563 nan 8.230 nan 0.000 0.415 236 I N 5.608 126.187 120.570 0.016 0.000 2.418 236 I HA 0.354 4.524 4.170 -0.000 0.000 0.287 236 I C -0.717 175.427 176.117 0.045 0.000 1.008 236 I CA -0.981 60.351 61.300 0.053 0.000 1.104 236 I CB 2.010 40.026 38.000 0.027 0.000 1.264 236 I HN 0.270 nan 8.210 nan 0.000 0.438 237 V N 7.277 127.217 119.914 0.043 0.000 2.408 237 V HA 0.237 4.357 4.120 -0.000 0.000 0.267 237 V C 0.533 176.620 176.094 -0.012 0.000 1.047 237 V CA -0.351 61.964 62.300 0.026 0.000 0.937 237 V CB 0.830 32.672 31.823 0.032 0.000 0.999 237 V HN 0.492 nan 8.190 nan 0.000 0.472 238 L N 5.097 126.259 121.223 -0.102 0.000 2.464 238 L HA 0.294 4.633 4.340 -0.000 0.000 0.264 238 L C 0.795 177.501 176.870 -0.274 0.000 1.199 238 L CA -0.782 53.905 54.840 -0.255 0.000 0.818 238 L CB 0.004 41.739 42.059 -0.541 0.000 1.102 238 L HN 1.019 nan 8.230 nan 0.000 0.473 239 H N -0.684 118.474 119.070 0.147 0.000 1.799 239 H HA -0.124 4.432 4.556 -0.000 0.000 0.315 239 H C -0.876 174.320 175.328 -0.220 0.000 0.805 239 H CA -0.274 55.808 56.048 0.056 0.000 1.047 239 H CB -2.171 27.727 29.762 0.226 0.000 1.526 239 H HN 0.169 nan 8.280 nan 0.000 0.272 240 V N 2.651 122.520 119.914 -0.074 0.000 2.432 240 V HA 0.112 4.231 4.120 -0.000 0.000 0.271 240 V C 1.492 177.325 176.094 -0.436 0.000 1.046 240 V CA 0.478 62.670 62.300 -0.179 0.000 0.945 240 V CB 1.305 33.076 31.823 -0.088 0.000 0.992 240 V HN 0.949 nan 8.190 nan 0.000 0.471 241 S N 3.571 118.937 115.700 -0.558 0.000 2.501 241 S HA 0.057 4.527 4.470 -0.000 0.000 0.220 241 S C 0.519 174.967 174.600 -0.254 0.000 0.997 241 S CA 0.198 57.987 58.200 -0.685 0.000 0.919 241 S CB -0.273 62.578 63.200 -0.582 0.000 0.778 241 S HN 0.926 nan 8.310 nan 0.000 0.523 242 N N -0.254 118.349 118.700 -0.160 0.000 2.262 242 N HA 0.586 5.326 4.740 -0.000 0.000 0.295 242 N C -2.794 172.689 175.510 -0.045 0.000 1.161 242 N CA -2.049 50.959 53.050 -0.070 0.000 0.767 242 N CB 1.373 39.834 38.487 -0.044 0.000 1.499 242 N HN -0.275 nan 8.380 nan 0.000 0.476 243 P HA -0.153 nan 4.420 nan 0.000 0.216 243 P C 0.192 177.492 177.300 0.000 0.000 1.153 243 P CA 1.290 64.387 63.100 -0.005 0.000 0.858 243 P CB 0.120 31.828 31.700 0.014 0.000 0.789 244 D N -0.923 119.482 120.400 0.007 0.000 2.178 244 D HA -0.086 4.554 4.640 -0.000 0.000 0.201 244 D C 2.231 178.539 176.300 0.013 0.000 0.980 244 D CA 1.633 55.643 54.000 0.016 0.000 0.842 244 D CB -0.946 39.869 40.800 0.024 0.000 0.948 244 D HN 0.211 nan 8.370 nan 0.000 0.472 245 G N 0.761 109.561 108.800 -0.001 0.000 2.403 245 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.216 245 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.216 245 G C 1.896 176.798 174.900 0.003 0.000 1.154 245 G CA 0.411 45.509 45.100 -0.003 0.000 0.784 245 G HN 0.204 nan 8.290 nan 0.000 0.538 246 V N 0.640 120.550 119.914 -0.007 0.000 2.287 246 V HA -0.195 3.925 4.120 -0.000 0.000 0.248 246 V C 2.642 178.759 176.094 0.037 0.000 1.053 246 V CA 2.349 64.649 62.300 -0.000 0.000 1.027 246 V CB -0.498 31.309 31.823 -0.026 0.000 0.646 246 V HN 0.420 nan 8.190 nan 0.000 0.447 247 E N -0.410 119.812 120.200 0.037 0.000 2.058 247 E HA -0.230 4.120 4.350 -0.000 0.000 0.194 247 E C 2.099 178.744 176.600 0.076 0.000 0.997 247 E CA 1.174 57.617 56.400 0.072 0.000 0.801 247 E CB -0.203 29.527 29.700 0.050 0.000 0.746 247 E HN 0.305 nan 8.360 nan 0.000 0.450 248 L N 0.510 121.760 121.223 0.045 0.000 2.013 248 L HA -0.222 4.118 4.340 -0.000 0.000 0.212 248 L C 2.099 178.985 176.870 0.026 0.000 1.073 248 L CA 1.651 56.510 54.840 0.032 0.000 0.753 248 L CB -0.576 41.500 42.059 0.027 0.000 0.890 248 L HN 0.266 nan 8.230 nan 0.000 0.432 249 I N -2.152 118.438 120.570 0.033 0.000 2.202 249 I HA -0.314 3.856 4.170 -0.000 0.000 0.242 249 I C 2.528 178.656 176.117 0.018 0.000 1.091 249 I CA 1.105 62.414 61.300 0.015 0.000 1.368 249 I CB -0.405 37.606 38.000 0.019 0.000 1.058 249 I HN 0.319 nan 8.210 nan 0.000 0.410 250 H N 1.007 120.054 119.070 -0.038 0.000 2.319 250 H HA -0.267 4.289 4.556 -0.000 0.000 0.299 250 H C 2.166 177.470 175.328 -0.039 0.000 1.092 250 H CA 2.255 58.279 56.048 -0.039 0.000 1.302 250 H CB -0.143 29.605 29.762 -0.022 0.000 1.373 250 H HN 0.204 nan 8.280 nan 0.000 0.497 251 Q N 0.400 120.165 119.800 -0.058 0.000 2.077 251 Q HA -0.123 4.217 4.340 -0.000 0.000 0.206 251 Q C 2.379 178.306 176.000 -0.122 0.000 0.989 251 Q CA 2.226 57.968 55.803 -0.102 0.000 0.853 251 Q CB -0.840 27.885 28.738 -0.022 0.000 0.907 251 Q HN 0.547 nan 8.270 nan 0.000 0.418 252 A N 0.465 123.232 122.820 -0.087 0.000 1.898 252 A HA -0.244 4.076 4.320 -0.000 0.000 0.216 252 A C 2.040 179.548 177.584 -0.126 0.000 1.181 252 A CA 1.759 53.745 52.037 -0.084 0.000 0.620 252 A CB -0.822 18.145 19.000 -0.055 0.000 0.819 252 A HN 0.715 nan 8.150 nan 0.000 0.442 253 Q N -0.744 118.953 119.800 -0.171 0.000 2.119 253 Q HA -0.108 4.231 4.340 -0.000 0.000 0.201 253 Q C 1.969 177.849 176.000 -0.200 0.000 0.972 253 Q CA 1.885 57.564 55.803 -0.207 0.000 0.847 253 Q CB -0.582 28.005 28.738 -0.251 0.000 0.903 253 Q HN 0.486 nan 8.270 nan 0.000 0.433 254 S N 0.450 115.990 115.700 -0.266 0.000 2.469 254 S HA -0.137 4.333 4.470 -0.000 0.000 0.238 254 S C 1.228 175.741 174.600 -0.145 0.000 0.998 254 S CA 1.139 59.189 58.200 -0.250 0.000 0.957 254 S CB -0.122 62.863 63.200 -0.358 0.000 0.764 254 S HN 0.565 nan 8.310 nan 0.000 0.514 255 E N -0.544 119.583 120.200 -0.121 0.000 2.463 255 E HA 0.290 4.640 4.350 -0.000 0.000 0.193 255 E C 1.147 177.705 176.600 -0.069 0.000 1.041 255 E CA 0.286 56.638 56.400 -0.080 0.000 0.879 255 E CB 0.237 29.899 29.700 -0.063 0.000 0.997 255 E HN 0.634 nan 8.360 nan 0.000 0.478 256 G N 1.300 110.051 108.800 -0.082 0.000 2.201 256 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.212 256 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.212 256 G C 0.161 175.017 174.900 -0.074 0.000 0.994 256 G CA -0.498 44.562 45.100 -0.068 0.000 0.644 256 G HN 0.229 nan 8.290 nan 0.000 0.508 257 Q N 0.690 120.436 119.800 -0.090 0.000 2.304 257 Q HA 0.335 4.675 4.340 -0.000 0.000 0.260 257 Q C -0.491 175.423 176.000 -0.145 0.000 0.965 257 Q CA -0.294 55.452 55.803 -0.095 0.000 0.898 257 Q CB 1.095 29.781 28.738 -0.086 0.000 1.196 257 Q HN 0.168 nan 8.270 nan 0.000 0.402 258 D N 2.937 123.266 120.400 -0.118 0.000 2.767 258 D HA 0.108 4.748 4.640 -0.000 0.000 0.231 258 D C -0.950 175.234 176.300 -0.193 0.000 1.105 258 D CA -0.132 53.801 54.000 -0.112 0.000 1.024 258 D CB -0.298 40.488 40.800 -0.023 0.000 1.123 258 D HN 0.300 nan 8.370 nan 0.000 0.470 259 V N -0.617 119.043 119.914 -0.422 0.000 2.769 259 V HA 0.674 4.794 4.120 -0.000 0.000 0.312 259 V C -0.577 175.056 176.094 -0.768 0.000 1.061 259 V CA -0.717 61.360 62.300 -0.370 0.000 0.931 259 V CB 2.235 33.947 31.823 -0.185 0.000 1.010 259 V HN 0.250 nan 8.190 nan 0.000 0.433 260 H N 1.541 120.583 119.070 -0.047 0.000 2.928 260 H HA 0.569 5.125 4.556 -0.000 0.000 0.371 260 H C -1.188 174.134 175.328 -0.009 0.000 1.186 260 H CA -0.470 55.562 56.048 -0.026 0.000 1.134 260 H CB 2.104 31.837 29.762 -0.049 0.000 1.824 260 H HN 1.012 nan 8.280 nan 0.000 0.554 261 C N 1.862 121.231 119.300 0.114 0.000 2.322 261 C HA 0.364 4.824 4.460 -0.000 0.000 0.324 261 C C 0.085 175.113 174.990 0.064 0.000 1.284 261 C CA -0.220 58.838 59.018 0.066 0.000 1.606 261 C CB 0.022 27.785 27.740 0.040 0.000 2.251 261 C HN 0.863 nan 8.230 nan 0.000 0.502 262 E N 4.046 124.279 120.200 0.055 0.000 2.212 262 E HA 0.616 4.966 4.350 -0.000 0.000 0.268 262 E C -0.900 175.737 176.600 0.062 0.000 0.902 262 E CA -0.098 56.344 56.400 0.070 0.000 0.779 262 E CB 1.947 31.706 29.700 0.099 0.000 1.172 262 E HN 0.770 nan 8.360 nan 0.000 0.409 263 S N 1.587 117.331 115.700 0.073 0.000 2.806 263 S HA 0.926 5.396 4.470 -0.000 0.000 0.306 263 S C -0.896 173.801 174.600 0.161 0.000 1.167 263 S CA -0.063 58.195 58.200 0.096 0.000 0.847 263 S CB 1.721 64.929 63.200 0.014 0.000 1.216 263 S HN 0.659 nan 8.310 nan 0.000 0.532 264 G N 0.433 109.384 108.800 0.251 0.000 2.684 264 G HA2 0.546 4.506 3.960 -0.000 0.000 0.290 264 G HA3 0.546 4.506 3.960 -0.000 0.000 0.290 264 G C -2.614 172.346 174.900 0.100 0.000 1.425 264 G CA -1.068 44.132 45.100 0.166 0.000 0.822 264 G HN 0.405 nan 8.290 nan 0.000 0.482 265 P HA -0.171 nan 4.420 nan 0.000 0.220 265 P C 1.080 178.467 177.300 0.146 0.000 1.144 265 P CA 1.251 64.372 63.100 0.036 0.000 0.800 265 P CB 0.328 32.025 31.700 -0.004 0.000 0.772 266 Q N -1.049 118.808 119.800 0.096 0.000 2.167 266 Q HA -0.136 4.204 4.340 -0.000 0.000 0.202 266 Q C 1.876 177.773 176.000 -0.172 0.000 0.970 266 Q CA 1.476 57.263 55.803 -0.027 0.000 0.855 266 Q CB -1.236 27.283 28.738 -0.365 0.000 0.911 266 Q HN 0.368 nan 8.270 nan 0.000 0.438 267 Y N -0.260 120.080 120.300 0.066 0.000 2.475 267 Y HA 0.122 4.672 4.550 -0.000 0.000 0.289 267 Y C 1.672 177.561 175.900 -0.018 0.000 1.121 267 Y CA 0.385 58.497 58.100 0.019 0.000 1.257 267 Y CB 0.100 38.554 38.460 -0.010 0.000 1.026 267 Y HN 0.018 nan 8.280 nan 0.000 0.555 268 L N -0.537 120.706 121.223 0.033 0.000 2.202 268 L HA -0.034 4.306 4.340 -0.000 0.000 0.205 268 L C 1.249 178.232 176.870 0.188 0.000 1.083 268 L CA 0.761 55.490 54.840 -0.185 0.000 0.790 268 L CB -0.170 41.478 42.059 -0.684 0.000 0.942 268 L HN 0.179 nan 8.230 nan 0.000 0.452 269 N N -0.034 118.812 118.700 0.244 0.000 2.270 269 N HA 0.294 5.034 4.740 -0.000 0.000 0.198 269 N C -0.011 175.708 175.510 0.347 0.000 1.117 269 N CA 0.369 53.634 53.050 0.358 0.000 0.845 269 N CB 1.444 40.106 38.487 0.292 0.000 0.980 269 N HN 0.247 nan 8.380 nan 0.000 0.486 270 I N -0.374 120.348 120.570 0.253 0.000 2.769 270 I HA 0.275 4.445 4.170 -0.000 0.000 0.298 270 I C -0.371 175.830 176.117 0.141 0.000 1.128 270 I CA -0.468 60.934 61.300 0.169 0.000 1.031 270 I CB 2.620 40.662 38.000 0.070 0.000 1.235 270 I HN -0.298 nan 8.210 nan 0.000 0.423 271 T N 0.610 115.232 114.554 0.114 0.000 2.901 271 T HA 0.211 4.561 4.350 -0.000 0.000 0.293 271 T C 0.958 175.703 174.700 0.075 0.000 1.084 271 T CA -0.285 61.878 62.100 0.105 0.000 1.008 271 T CB 1.879 70.814 68.868 0.111 0.000 1.170 271 T HN 0.823 nan 8.240 nan 0.000 0.509 272 T N -1.080 113.516 114.554 0.069 0.000 2.881 272 T HA -0.132 4.217 4.350 -0.000 0.000 0.270 272 T C 0.885 175.613 174.700 0.047 0.000 1.068 272 T CA 1.666 63.797 62.100 0.052 0.000 1.131 272 T CB -0.666 68.230 68.868 0.046 0.000 0.871 272 T HN 0.732 nan 8.240 nan 0.000 0.479 273 D N 0.967 121.399 120.400 0.054 0.000 2.400 273 D HA 0.107 4.747 4.640 -0.000 0.000 0.243 273 D C 0.685 177.017 176.300 0.053 0.000 1.184 273 D CA -0.079 53.951 54.000 0.050 0.000 0.853 273 D CB -0.041 40.788 40.800 0.048 0.000 0.944 273 D HN 0.312 nan 8.370 nan 0.000 0.501 274 D N -0.210 120.221 120.400 0.053 0.000 2.500 274 D HA 0.138 4.778 4.640 -0.000 0.000 0.218 274 D C 1.960 178.287 176.300 0.046 0.000 1.140 274 D CA 0.073 54.107 54.000 0.056 0.000 0.830 274 D CB 0.478 41.314 40.800 0.060 0.000 1.055 274 D HN 0.257 nan 8.370 nan 0.000 0.512 275 A N 1.406 124.245 122.820 0.031 0.000 1.917 275 A HA -0.250 4.070 4.320 -0.000 0.000 0.219 275 A C 2.033 179.636 177.584 0.031 0.000 1.182 275 A CA 1.581 53.622 52.037 0.007 0.000 0.633 275 A CB -0.434 18.568 19.000 0.003 0.000 0.819 275 A HN 0.159 nan 8.150 nan 0.000 0.448 276 E N -0.886 119.350 120.200 0.061 0.000 2.077 276 E HA -0.218 4.131 4.350 -0.000 0.000 0.193 276 E C 2.349 179.057 176.600 0.180 0.000 0.989 276 E CA 1.483 57.945 56.400 0.102 0.000 0.800 276 E CB -0.138 29.607 29.700 0.076 0.000 0.746 276 E HN 0.800 nan 8.360 nan 0.000 0.452 277 R N 0.296 120.886 120.500 0.151 0.000 2.173 277 R HA 0.040 4.380 4.340 -0.000 0.000 0.208 277 R C 1.885 178.364 176.300 0.298 0.000 1.035 277 R CA 0.884 57.098 56.100 0.190 0.000 1.004 277 R CB -0.120 30.247 30.300 0.112 0.000 0.917 277 R HN 0.161 nan 8.270 nan 0.000 0.462 278 I N 1.110 121.800 120.570 0.199 0.000 3.035 278 I HA 0.141 4.311 4.170 -0.000 0.000 0.271 278 I C 1.413 177.516 176.117 -0.025 0.000 1.190 278 I CA 0.617 62.015 61.300 0.163 0.000 1.472 278 I CB -0.174 37.854 38.000 0.048 0.000 1.116 278 I HN 0.483 nan 8.210 nan 0.000 0.443 279 G N 2.709 111.417 108.800 -0.153 0.000 2.614 279 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.303 279 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.303 279 G C -1.272 173.222 174.900 -0.676 0.000 1.270 279 G CA 0.381 45.129 45.100 -0.587 0.000 0.988 279 G HN 0.227 nan 8.290 nan 0.000 0.551 280 P HA -0.106 nan 4.420 nan 0.000 0.223 280 P C 1.046 177.851 177.300 -0.826 0.000 1.144 280 P CA 1.905 64.442 63.100 -0.938 0.000 0.783 280 P CB -0.158 30.858 31.700 -1.141 0.000 0.771 281 Y N -1.121 118.891 120.300 -0.480 0.000 2.578 281 Y HA 0.142 4.692 4.550 -0.000 0.000 0.297 281 Y C 2.484 178.248 175.900 -0.228 0.000 1.176 281 Y CA 0.618 58.551 58.100 -0.279 0.000 1.315 281 Y CB -0.483 37.870 38.460 -0.180 0.000 1.031 281 Y HN -0.007 nan 8.280 nan 0.000 0.524 282 M N -0.450 119.035 119.600 -0.191 0.000 2.306 282 M HA 0.139 4.619 4.480 -0.000 0.000 0.292 282 M C 0.059 176.247 176.300 -0.186 0.000 1.018 282 M CA 0.085 55.282 55.300 -0.172 0.000 1.007 282 M CB 0.452 32.969 32.600 -0.137 0.000 1.510 282 M HN -0.167 nan 8.290 nan 0.000 0.537 283 K N 2.184 122.413 120.400 -0.285 0.000 2.336 283 K HA 0.307 4.627 4.320 -0.000 0.000 0.290 283 K C -1.314 175.147 176.600 -0.231 0.000 1.067 283 K CA -0.087 55.995 56.287 -0.341 0.000 0.962 283 K CB 0.661 32.796 32.500 -0.607 0.000 1.008 283 K HN 0.202 nan 8.250 nan 0.000 0.467 284 V N 2.588 122.466 119.914 -0.059 0.000 3.160 284 V HA 0.805 4.925 4.120 -0.000 0.000 0.310 284 V C -1.652 174.532 176.094 0.151 0.000 1.181 284 V CA -0.655 61.640 62.300 -0.008 0.000 1.047 284 V CB 2.315 34.092 31.823 -0.077 0.000 1.068 284 V HN 0.854 nan 8.190 nan 0.000 0.441 285 A N 4.114 127.010 122.820 0.127 0.000 2.353 285 A HA 0.924 5.244 4.320 -0.000 0.000 0.299 285 A C -3.015 174.529 177.584 -0.066 0.000 1.089 285 A CA -1.675 50.456 52.037 0.158 0.000 0.736 285 A CB 1.684 20.826 19.000 0.237 0.000 1.195 285 A HN 0.592 nan 8.150 nan 0.000 0.447 286 P HA 0.304 nan 4.420 nan 0.000 0.270 286 P C -2.591 174.788 177.300 0.130 0.000 1.223 286 P CA -0.882 62.188 63.100 -0.050 0.000 0.785 286 P CB -0.141 31.447 31.700 -0.187 0.000 0.923 287 P HA 0.000 nan 4.420 nan 0.000 0.269 287 P C -0.490 176.946 177.300 0.227 0.000 1.215 287 P CA 0.072 63.244 63.100 0.119 0.000 0.780 287 P CB 0.286 31.907 31.700 -0.133 0.000 0.898 288 V N 3.468 123.509 119.914 0.211 0.000 2.715 288 V HA 0.092 4.212 4.120 -0.000 0.000 0.299 288 V C 1.108 177.291 176.094 0.148 0.000 1.054 288 V CA 0.483 62.922 62.300 0.231 0.000 1.077 288 V CB 0.340 32.218 31.823 0.090 0.000 0.972 288 V HN 0.514 nan 8.190 nan 0.000 0.484 289 R N 2.121 122.713 120.500 0.152 0.000 2.603 289 R HA 0.506 4.846 4.340 -0.000 0.000 0.231 289 R C 0.413 176.762 176.300 0.082 0.000 1.263 289 R CA -0.187 55.964 56.100 0.085 0.000 1.102 289 R CB 0.551 30.887 30.300 0.059 0.000 1.527 289 R HN 0.880 nan 8.270 nan 0.000 0.554 290 S N -0.318 115.421 115.700 0.065 0.000 2.584 290 S HA 0.193 4.663 4.470 -0.000 0.000 0.270 290 S C 1.156 175.805 174.600 0.081 0.000 1.346 290 S CA -0.044 58.195 58.200 0.066 0.000 1.018 290 S CB 1.197 64.429 63.200 0.053 0.000 0.899 290 S HN 0.601 nan 8.310 nan 0.000 0.542 291 A N 1.572 124.439 122.820 0.079 0.000 1.940 291 A HA -0.101 4.219 4.320 -0.000 0.000 0.219 291 A C 2.095 179.733 177.584 0.090 0.000 1.176 291 A CA 1.757 53.848 52.037 0.090 0.000 0.631 291 A CB -1.116 17.929 19.000 0.074 0.000 0.814 291 A HN 0.976 nan 8.150 nan 0.000 0.446 292 E N -0.519 119.723 120.200 0.071 0.000 2.051 292 E HA -0.189 4.161 4.350 -0.000 0.000 0.192 292 E C 2.075 178.720 176.600 0.074 0.000 0.991 292 E CA 1.548 57.987 56.400 0.065 0.000 0.799 292 E CB -0.318 29.412 29.700 0.051 0.000 0.748 292 E HN 0.674 nan 8.360 nan 0.000 0.449 293 M N 0.643 120.286 119.600 0.072 0.000 2.229 293 M HA -0.126 4.354 4.480 -0.000 0.000 0.264 293 M C 2.116 178.471 176.300 0.092 0.000 1.063 293 M CA 1.021 56.362 55.300 0.068 0.000 1.114 293 M CB -0.333 32.299 32.600 0.053 0.000 1.387 293 M HN 0.066 nan 8.290 nan 0.000 0.420 294 N N 1.239 120.013 118.700 0.124 0.000 2.104 294 N HA -0.149 4.591 4.740 -0.000 0.000 0.190 294 N C 1.408 177.080 175.510 0.269 0.000 1.024 294 N CA 1.447 54.610 53.050 0.187 0.000 0.853 294 N CB -0.107 38.513 38.487 0.221 0.000 1.008 294 N HN 0.254 nan 8.380 nan 0.000 0.424 295 I N 0.293 120.989 120.570 0.210 0.000 2.127 295 I HA -0.300 3.870 4.170 -0.000 0.000 0.241 295 I C 2.549 178.781 176.117 0.193 0.000 1.075 295 I CA 0.984 62.405 61.300 0.202 0.000 1.334 295 I CB -0.279 37.788 38.000 0.112 0.000 1.040 295 I HN 0.206 nan 8.210 nan 0.000 0.405 296 R N 0.228 120.804 120.500 0.126 0.000 2.096 296 R HA -0.200 4.140 4.340 -0.000 0.000 0.240 296 R C 2.285 178.638 176.300 0.089 0.000 1.139 296 R CA 1.454 57.608 56.100 0.090 0.000 0.952 296 R CB -0.993 29.341 30.300 0.058 0.000 0.854 296 R HN 0.255 nan 8.270 nan 0.000 0.436 297 L N -0.490 120.778 121.223 0.075 0.000 2.013 297 L HA -0.199 4.141 4.340 -0.000 0.000 0.212 297 L C 2.161 179.033 176.870 0.003 0.000 1.073 297 L CA 1.780 56.619 54.840 -0.002 0.000 0.753 297 L CB -0.827 41.198 42.059 -0.057 0.000 0.890 297 L HN 0.234 nan 8.230 nan 0.000 0.432 298 W N -0.143 121.172 121.300 0.026 0.000 2.374 298 W HA -0.163 4.497 4.660 -0.000 0.000 0.288 298 W C 2.552 179.074 176.519 0.005 0.000 1.218 298 W CA 1.153 58.509 57.345 0.019 0.000 1.245 298 W CB -0.079 29.394 29.460 0.022 0.000 1.126 298 W HN 0.220 nan 8.180 nan 0.000 0.545 299 E N -0.197 120.142 120.200 0.231 0.000 2.046 299 E HA -0.236 4.114 4.350 -0.000 0.000 0.190 299 E C 2.057 178.696 176.600 0.066 0.000 0.982 299 E CA 1.241 57.718 56.400 0.128 0.000 0.800 299 E CB -0.371 29.381 29.700 0.086 0.000 0.756 299 E HN 0.419 nan 8.360 nan 0.000 0.449 300 Q N 0.606 120.425 119.800 0.032 0.000 2.135 300 Q HA -0.163 4.177 4.340 -0.000 0.000 0.204 300 Q C 2.362 178.338 176.000 -0.040 0.000 0.981 300 Q CA 0.872 56.656 55.803 -0.032 0.000 0.856 300 Q CB -0.117 28.590 28.738 -0.052 0.000 0.902 300 Q HN 0.327 nan 8.270 nan 0.000 0.425 301 L N 0.765 121.979 121.223 -0.015 0.000 1.976 301 L HA -0.226 4.114 4.340 -0.000 0.000 0.209 301 L C 2.392 179.272 176.870 0.017 0.000 1.071 301 L CA 1.807 56.632 54.840 -0.025 0.000 0.746 301 L CB -0.256 41.763 42.059 -0.067 0.000 0.890 301 L HN 0.240 nan 8.230 nan 0.000 0.432 302 E N 0.355 120.599 120.200 0.074 0.000 2.204 302 E HA -0.205 4.145 4.350 -0.000 0.000 0.195 302 E C 1.643 178.259 176.600 0.028 0.000 0.990 302 E CA 1.179 57.619 56.400 0.067 0.000 0.821 302 E CB -0.097 29.662 29.700 0.098 0.000 0.750 302 E HN 0.415 nan 8.360 nan 0.000 0.477 303 N N -0.599 118.107 118.700 0.009 0.000 2.398 303 N HA 0.056 4.796 4.740 -0.000 0.000 0.188 303 N C 0.742 176.225 175.510 -0.045 0.000 1.122 303 N CA 0.924 53.965 53.050 -0.015 0.000 0.866 303 N CB 0.859 39.333 38.487 -0.021 0.000 0.970 303 N HN 0.327 nan 8.380 nan 0.000 0.462 304 G N 0.329 109.098 108.800 -0.051 0.000 2.157 304 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.239 304 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.239 304 G C 0.685 175.499 174.900 -0.144 0.000 0.982 304 G CA -0.035 45.029 45.100 -0.060 0.000 0.650 304 G HN 0.243 nan 8.290 nan 0.000 0.527 305 L N 0.377 121.452 121.223 -0.247 0.000 2.418 305 L HA 0.425 4.765 4.340 -0.000 0.000 0.218 305 L C 1.483 178.265 176.870 -0.147 0.000 1.125 305 L CA 0.876 55.471 54.840 -0.409 0.000 0.835 305 L CB 0.136 41.929 42.059 -0.443 0.000 0.953 305 L HN 0.403 nan 8.230 nan 0.000 0.454 306 I N -0.047 120.473 120.570 -0.083 0.000 2.307 306 I HA 0.083 4.253 4.170 -0.000 0.000 0.289 306 I C 0.573 176.690 176.117 0.000 0.000 1.021 306 I CA -0.265 61.015 61.300 -0.034 0.000 1.224 306 I CB 1.296 39.266 38.000 -0.051 0.000 1.376 306 I HN 0.082 nan 8.210 nan 0.000 0.470 307 D N 3.589 124.012 120.400 0.038 0.000 2.123 307 D HA -0.050 4.590 4.640 -0.000 0.000 0.200 307 D C 0.909 177.234 176.300 0.042 0.000 0.976 307 D CA 1.437 55.473 54.000 0.060 0.000 0.831 307 D CB 0.376 41.251 40.800 0.125 0.000 0.974 307 D HN 0.622 nan 8.370 nan 0.000 0.469 308 T N -1.753 112.829 114.554 0.047 0.000 2.864 308 T HA 0.562 4.912 4.350 -0.000 0.000 0.299 308 T C -1.086 173.648 174.700 0.056 0.000 1.166 308 T CA -0.952 61.180 62.100 0.053 0.000 1.007 308 T CB 2.312 71.226 68.868 0.077 0.000 1.219 308 T HN -0.184 nan 8.240 nan 0.000 0.506 309 L N 1.093 122.351 121.223 0.058 0.000 2.362 309 L HA 0.853 5.193 4.340 -0.000 0.000 0.275 309 L C 0.296 177.220 176.870 0.090 0.000 0.998 309 L CA -0.103 54.773 54.840 0.059 0.000 0.820 309 L CB 1.579 43.651 42.059 0.022 0.000 1.270 309 L HN 1.214 nan 8.230 nan 0.000 0.415 310 G N 0.300 109.172 108.800 0.120 0.000 2.591 310 G HA2 0.466 4.426 3.960 -0.000 0.000 0.306 310 G HA3 0.466 4.426 3.960 -0.000 0.000 0.306 310 G C 0.384 175.344 174.900 0.099 0.000 1.334 310 G CA 0.205 45.392 45.100 0.144 0.000 0.981 310 G HN 0.635 nan 8.290 nan 0.000 0.491 311 S N 0.785 116.534 115.700 0.081 0.000 2.387 311 S HA -0.034 4.436 4.470 -0.000 0.000 0.226 311 S C 1.099 175.706 174.600 0.013 0.000 1.026 311 S CA 1.319 59.561 58.200 0.071 0.000 0.972 311 S CB -0.132 63.129 63.200 0.101 0.000 0.814 311 S HN 0.944 nan 8.310 nan 0.000 0.477 312 D N 0.654 120.989 120.400 -0.108 0.000 2.800 312 D HA -0.229 4.411 4.640 -0.000 0.000 0.232 312 D C -0.193 176.171 176.300 0.107 0.000 1.137 312 D CA 0.859 54.690 54.000 -0.281 0.000 0.718 312 D CB -2.522 38.039 40.800 -0.399 0.000 1.084 312 D HN 0.882 nan 8.370 nan 0.000 0.432 313 H N -0.321 118.794 119.070 0.074 0.000 3.070 313 H HA 0.419 4.975 4.556 -0.000 0.000 0.313 313 H C 0.663 176.109 175.328 0.196 0.000 0.997 313 H CA 1.641 57.752 56.048 0.106 0.000 1.438 313 H CB 0.416 30.221 29.762 0.073 0.000 1.455 313 H HN 0.324 nan 8.280 nan 0.000 0.575 314 G N 3.435 112.099 108.800 -0.227 0.000 2.635 314 G HA2 0.451 4.411 3.960 -0.000 0.000 0.295 314 G HA3 0.451 4.411 3.960 -0.000 0.000 0.295 314 G C -0.288 174.571 174.900 -0.068 0.000 1.359 314 G CA -0.319 44.745 45.100 -0.059 0.000 1.232 314 G HN 0.912 nan 8.290 nan 0.000 0.597 315 G N -0.045 108.774 108.800 0.031 0.000 2.562 315 G HA2 0.602 4.561 3.960 -0.000 0.000 0.275 315 G HA3 0.602 4.561 3.960 -0.000 0.000 0.275 315 G C -0.945 174.140 174.900 0.308 0.000 1.196 315 G CA -0.411 44.803 45.100 0.190 0.000 0.908 315 G HN 0.820 nan 8.290 nan 0.000 0.524 316 H N -0.328 118.766 119.070 0.041 0.000 3.086 316 H HA 0.358 4.914 4.556 -0.000 0.000 0.353 316 H C -2.472 172.646 175.328 -0.351 0.000 1.134 316 H CA -1.029 55.034 56.048 0.026 0.000 1.248 316 H CB 3.073 32.872 29.762 0.060 0.000 1.878 316 H HN 0.338 nan 8.280 nan 0.000 0.527 317 P HA -0.111 nan 4.420 nan 0.000 0.261 317 P C 1.116 178.363 177.300 -0.089 0.000 1.183 317 P CA 0.370 63.407 63.100 -0.104 0.000 0.761 317 P CB 1.239 32.902 31.700 -0.061 0.000 0.785 318 V N 3.704 123.573 119.914 -0.075 0.000 2.636 318 V HA -0.240 3.880 4.120 -0.000 0.000 0.258 318 V C 2.087 178.122 176.094 -0.098 0.000 1.092 318 V CA 2.353 64.574 62.300 -0.132 0.000 1.110 318 V CB -0.913 30.905 31.823 -0.009 0.000 0.685 318 V HN 0.635 nan 8.190 nan 0.000 0.481 319 E N -1.243 118.931 120.200 -0.043 0.000 2.502 319 E HA -0.104 4.246 4.350 -0.000 0.000 0.194 319 E C 0.667 177.231 176.600 -0.060 0.000 1.062 319 E CA 0.797 57.176 56.400 -0.035 0.000 0.867 319 E CB -0.186 29.509 29.700 -0.009 0.000 0.888 319 E HN 0.607 nan 8.360 nan 0.000 0.510 320 D N 0.114 120.469 120.400 -0.075 0.000 2.395 320 D HA 0.118 4.757 4.640 -0.000 0.000 0.213 320 D C 1.086 177.241 176.300 -0.242 0.000 1.110 320 D CA 0.019 53.968 54.000 -0.086 0.000 0.835 320 D CB 0.541 41.388 40.800 0.078 0.000 0.965 320 D HN -0.025 nan 8.370 nan 0.000 0.505 321 K N -0.112 120.097 120.400 -0.318 0.000 2.362 321 K HA 0.088 4.408 4.320 -0.000 0.000 0.203 321 K C 1.676 177.933 176.600 -0.572 0.000 1.198 321 K CA 0.216 56.159 56.287 -0.573 0.000 0.908 321 K CB 0.185 32.200 32.500 -0.808 0.000 1.236 321 K HN -0.128 nan 8.250 nan 0.000 0.487 322 E N 1.774 121.789 120.200 -0.308 0.000 2.130 322 E HA -0.117 4.233 4.350 -0.000 0.000 0.196 322 E C -1.185 175.405 176.600 -0.016 0.000 0.998 322 E CA 1.510 57.877 56.400 -0.055 0.000 0.806 322 E CB -0.815 28.947 29.700 0.102 0.000 0.738 322 E HN 0.152 nan 8.360 nan 0.000 0.459 323 P HA -0.056 nan 4.420 nan 0.000 0.231 323 P C 1.181 178.409 177.300 -0.121 0.000 1.158 323 P CA 1.341 64.407 63.100 -0.056 0.000 0.763 323 P CB -0.077 31.585 31.700 -0.063 0.000 0.805 324 G N -0.895 107.730 108.800 -0.291 0.000 2.471 324 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.219 324 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.219 324 G C 1.245 175.935 174.900 -0.351 0.000 1.125 324 G CA -0.021 44.834 45.100 -0.409 0.000 0.775 324 G HN 0.231 nan 8.290 nan 0.000 0.548 325 W N 0.937 122.121 121.300 -0.194 0.000 2.342 325 W HA 0.038 4.698 4.660 -0.000 0.000 0.297 325 W C 2.647 179.099 176.519 -0.112 0.000 1.213 325 W CA 1.185 58.446 57.345 -0.140 0.000 1.251 325 W CB 0.179 29.580 29.460 -0.098 0.000 1.136 325 W HN 0.177 nan 8.180 nan 0.000 0.526 326 K N -1.834 118.640 120.400 0.123 0.000 2.244 326 K HA -0.003 4.317 4.320 -0.000 0.000 0.200 326 K C 0.231 176.832 176.600 0.003 0.000 1.052 326 K CA 0.618 56.941 56.287 0.060 0.000 0.980 326 K CB 0.243 32.776 32.500 0.056 0.000 0.838 326 K HN -0.190 nan 8.250 nan 0.000 0.481 327 D N 0.829 121.204 120.400 -0.042 0.000 2.386 327 D HA 0.027 4.667 4.640 -0.000 0.000 0.247 327 D C 0.478 176.663 176.300 -0.193 0.000 1.336 327 D CA -0.200 53.763 54.000 -0.062 0.000 0.976 327 D CB 1.952 42.768 40.800 0.026 0.000 1.257 327 D HN -0.202 nan 8.370 nan 0.000 0.570 328 V N 4.393 124.078 119.914 -0.381 0.000 2.380 328 V HA -0.234 3.886 4.120 -0.000 0.000 0.251 328 V C 1.329 177.089 176.094 -0.557 0.000 1.063 328 V CA 1.686 63.636 62.300 -0.583 0.000 1.055 328 V CB -0.350 31.003 31.823 -0.784 0.000 0.657 328 V HN 0.631 nan 8.190 nan 0.000 0.455 329 W N -0.079 121.154 121.300 -0.111 0.000 2.747 329 W HA -0.022 4.638 4.660 -0.000 0.000 0.244 329 W C 2.012 178.461 176.519 -0.117 0.000 1.270 329 W CA 0.358 57.646 57.345 -0.095 0.000 1.333 329 W CB -0.256 29.179 29.460 -0.041 0.000 1.139 329 W HN 0.161 nan 8.180 nan 0.000 0.662 330 K N -0.272 120.116 120.400 -0.021 0.000 2.399 330 K HA 0.367 4.687 4.320 -0.000 0.000 0.204 330 K C 0.399 176.906 176.600 -0.154 0.000 1.023 330 K CA -0.211 56.047 56.287 -0.049 0.000 1.127 330 K CB 0.534 33.018 32.500 -0.027 0.000 0.856 330 K HN -0.064 nan 8.250 nan 0.000 0.514 331 A N 0.866 123.530 122.820 -0.261 0.000 2.324 331 A HA 0.678 4.998 4.320 -0.000 0.000 0.330 331 A C 0.191 177.531 177.584 -0.407 0.000 1.165 331 A CA -0.562 51.247 52.037 -0.379 0.000 0.813 331 A CB 1.075 19.764 19.000 -0.518 0.000 1.197 331 A HN 0.206 nan 8.150 nan 0.000 0.484 332 G N 0.971 109.456 108.800 -0.524 0.000 2.504 332 G HA2 0.442 4.402 3.960 -0.000 0.000 0.288 332 G HA3 0.442 4.402 3.960 -0.000 0.000 0.288 332 G C -0.372 174.171 174.900 -0.595 0.000 1.182 332 G CA -0.629 44.080 45.100 -0.653 0.000 0.894 332 G HN 0.707 nan 8.290 nan 0.000 0.521 333 N N -0.370 118.102 118.700 -0.380 0.000 2.530 333 N HA 0.617 5.357 4.740 -0.000 0.000 0.277 333 N C 0.454 175.893 175.510 -0.118 0.000 1.168 333 N CA 0.753 53.666 53.050 -0.228 0.000 0.979 333 N CB 1.499 39.934 38.487 -0.087 0.000 1.141 333 N HN 1.085 nan 8.380 nan 0.000 0.459 334 G N -1.119 107.633 108.800 -0.080 0.000 2.317 334 G HA2 0.522 4.482 3.960 -0.000 0.000 0.445 334 G HA3 0.522 4.482 3.960 -0.000 0.000 0.445 334 G C -1.966 172.938 174.900 0.007 0.000 1.486 334 G CA -0.323 44.778 45.100 0.002 0.000 0.991 334 G HN 0.740 nan 8.290 nan 0.000 0.660 335 A N 0.327 123.150 122.820 0.005 0.000 2.577 335 A HA 0.784 5.104 4.320 -0.000 0.000 0.297 335 A C -0.393 177.164 177.584 -0.044 0.000 1.060 335 A CA -0.642 51.397 52.037 0.003 0.000 0.697 335 A CB 1.028 19.997 19.000 -0.050 0.000 1.281 335 A HN 1.368 nan 8.150 nan 0.000 0.402 336 L N 1.125 122.304 121.223 -0.074 0.000 2.453 336 L HA 0.576 4.916 4.340 -0.000 0.000 0.261 336 L C 1.338 178.319 176.870 0.185 0.000 1.179 336 L CA 0.745 55.531 54.840 -0.091 0.000 0.813 336 L CB 1.025 43.084 42.059 -0.001 0.000 1.110 336 L HN 1.073 nan 8.230 nan 0.000 0.466 337 G N 0.330 109.373 108.800 0.404 0.000 3.668 337 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.185 337 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.185 337 G C 0.672 175.652 174.900 0.133 0.000 1.159 337 G CA -0.249 45.019 45.100 0.279 0.000 0.875 337 G HN 0.383 nan 8.290 nan 0.000 0.689 338 L N 1.235 122.498 121.223 0.067 0.000 2.127 338 L HA 0.156 4.496 4.340 -0.000 0.000 0.211 338 L C 2.208 178.954 176.870 -0.207 0.000 1.089 338 L CA 1.934 56.636 54.840 -0.229 0.000 0.757 338 L CB -0.135 41.520 42.059 -0.672 0.000 0.899 338 L HN 0.407 nan 8.230 nan 0.000 0.434 339 E N -2.080 117.949 120.200 -0.284 0.000 2.415 339 E HA -0.037 4.313 4.350 -0.000 0.000 0.197 339 E C 1.367 177.863 176.600 -0.175 0.000 1.007 339 E CA 0.816 57.026 56.400 -0.316 0.000 0.890 339 E CB 0.340 29.645 29.700 -0.659 0.000 0.891 339 E HN 0.559 nan 8.360 nan 0.000 0.496 340 T N -2.995 111.503 114.554 -0.093 0.000 3.010 340 T HA 0.141 4.491 4.350 -0.000 0.000 0.257 340 T C 1.685 176.318 174.700 -0.112 0.000 1.020 340 T CA 0.218 62.294 62.100 -0.039 0.000 0.938 340 T CB 0.531 69.465 68.868 0.110 0.000 1.049 340 T HN -0.093 nan 8.240 nan 0.000 0.522 341 S N 1.143 116.807 115.700 -0.060 0.000 2.351 341 S HA 0.004 4.474 4.470 -0.000 0.000 0.220 341 S C 1.783 176.344 174.600 -0.066 0.000 1.035 341 S CA 1.066 59.232 58.200 -0.056 0.000 1.031 341 S CB -0.614 62.580 63.200 -0.011 0.000 0.928 341 S HN 0.526 nan 8.310 nan 0.000 0.433 342 L N 2.099 123.294 121.223 -0.047 0.000 2.005 342 L HA -0.018 4.322 4.340 -0.000 0.000 0.207 342 L C -0.787 176.062 176.870 -0.037 0.000 1.072 342 L CA 1.537 56.358 54.840 -0.032 0.000 0.744 342 L CB -1.386 40.661 42.059 -0.021 0.000 0.895 342 L HN 0.321 nan 8.230 nan 0.000 0.433 343 P HA -0.221 nan 4.420 nan 0.000 0.218 343 P C 1.577 178.841 177.300 -0.061 0.000 1.148 343 P CA 1.518 64.596 63.100 -0.038 0.000 0.822 343 P CB -0.060 31.624 31.700 -0.026 0.000 0.784 344 M N -1.410 118.113 119.600 -0.129 0.000 2.132 344 M HA -0.043 4.436 4.480 -0.000 0.000 0.263 344 M C 2.043 178.319 176.300 -0.040 0.000 1.065 344 M CA 1.758 56.950 55.300 -0.179 0.000 1.122 344 M CB -1.094 31.234 32.600 -0.453 0.000 1.365 344 M HN -0.205 nan 8.290 nan 0.000 0.411 345 M N -1.031 118.561 119.600 -0.013 0.000 2.132 345 M HA -0.090 4.390 4.480 -0.000 0.000 0.263 345 M C 2.044 178.393 176.300 0.082 0.000 1.065 345 M CA 1.326 56.672 55.300 0.076 0.000 1.122 345 M CB -1.525 31.095 32.600 0.033 0.000 1.365 345 M HN 0.193 nan 8.290 nan 0.000 0.411 346 L N 0.022 121.261 121.223 0.027 0.000 2.017 346 L HA -0.143 4.196 4.340 -0.000 0.000 0.208 346 L C 2.469 179.348 176.870 0.015 0.000 1.073 346 L CA 1.836 56.684 54.840 0.014 0.000 0.745 346 L CB -1.444 40.616 42.059 0.002 0.000 0.894 346 L HN 0.298 nan 8.230 nan 0.000 0.432 347 T N -0.259 114.301 114.554 0.011 0.000 2.668 347 T HA -0.102 4.248 4.350 -0.000 0.000 0.262 347 T C 1.506 176.206 174.700 -0.000 0.000 1.045 347 T CA 1.526 63.628 62.100 0.004 0.000 1.152 347 T CB -0.140 68.726 68.868 -0.003 0.000 0.864 347 T HN 0.321 nan 8.240 nan 0.000 0.419 348 N N 0.326 119.042 118.700 0.026 0.000 2.336 348 N HA 0.130 4.870 4.740 -0.000 0.000 0.189 348 N C 1.569 177.009 175.510 -0.116 0.000 1.113 348 N CA 0.387 53.425 53.050 -0.019 0.000 0.858 348 N CB 0.418 38.945 38.487 0.066 0.000 0.970 348 N HN 0.450 nan 8.380 nan 0.000 0.471 349 G N 0.484 109.320 108.800 0.061 0.000 2.764 349 G HA2 0.030 3.990 3.960 -0.000 0.000 0.218 349 G HA3 0.030 3.990 3.960 -0.000 0.000 0.218 349 G C 1.438 176.347 174.900 0.015 0.000 1.304 349 G CA 0.060 45.223 45.100 0.104 0.000 0.847 349 G HN 0.023 nan 8.290 nan 0.000 0.610 350 V N 2.038 121.972 119.914 0.032 0.000 2.237 350 V HA -0.151 3.969 4.120 -0.000 0.000 0.245 350 V C 2.366 178.440 176.094 -0.033 0.000 1.046 350 V CA 1.898 64.189 62.300 -0.015 0.000 1.007 350 V CB -0.569 31.230 31.823 -0.040 0.000 0.638 350 V HN 0.264 nan 8.190 nan 0.000 0.445 351 N N -0.157 118.528 118.700 -0.024 0.000 2.609 351 N HA -0.086 4.654 4.740 -0.000 0.000 0.190 351 N C 1.410 176.897 175.510 -0.040 0.000 1.157 351 N CA 0.809 53.846 53.050 -0.022 0.000 0.918 351 N CB -0.155 38.327 38.487 -0.007 0.000 0.978 351 N HN 0.500 nan 8.380 nan 0.000 0.448 352 K N -0.882 119.476 120.400 -0.070 0.000 2.413 352 K HA 0.178 4.497 4.320 -0.000 0.000 0.204 352 K C 0.679 177.212 176.600 -0.113 0.000 1.041 352 K CA 0.207 56.432 56.287 -0.102 0.000 1.082 352 K CB 0.366 32.771 32.500 -0.158 0.000 0.871 352 K HN 0.052 nan 8.250 nan 0.000 0.535 353 G N 2.314 111.065 108.800 -0.082 0.000 2.189 353 G HA2 -0.342 3.617 3.960 -0.000 0.000 0.267 353 G HA3 -0.342 3.617 3.960 -0.000 0.000 0.267 353 G C 0.599 175.455 174.900 -0.074 0.000 0.975 353 G CA 0.795 45.855 45.100 -0.066 0.000 0.644 353 G HN 0.484 nan 8.290 nan 0.000 0.537 354 R N -0.890 119.537 120.500 -0.122 0.000 2.388 354 R HA 0.590 4.930 4.340 -0.000 0.000 0.247 354 R C 0.222 176.553 176.300 0.052 0.000 0.931 354 R CA 0.067 56.109 56.100 -0.098 0.000 1.082 354 R CB 0.375 30.500 30.300 -0.291 0.000 1.135 354 R HN 0.726 nan 8.270 nan 0.000 0.525 355 L N 0.697 121.956 121.223 0.059 0.000 2.526 355 L HA 0.310 4.650 4.340 -0.000 0.000 0.263 355 L C -0.890 176.002 176.870 0.036 0.000 0.943 355 L CA -0.515 54.392 54.840 0.113 0.000 0.859 355 L CB 2.410 44.605 42.059 0.226 0.000 1.313 355 L HN 0.247 nan 8.230 nan 0.000 0.406 356 S N 3.908 119.619 115.700 0.018 0.000 2.610 356 S HA 0.447 4.917 4.470 -0.000 0.000 0.273 356 S C 1.233 175.804 174.600 -0.049 0.000 1.274 356 S CA -0.742 57.443 58.200 -0.024 0.000 1.023 356 S CB 1.185 64.374 63.200 -0.018 0.000 0.962 356 S HN 0.770 nan 8.310 nan 0.000 0.523 357 L N 0.933 122.087 121.223 -0.115 0.000 2.042 357 L HA -0.157 4.182 4.340 -0.000 0.000 0.210 357 L C 2.592 179.409 176.870 -0.089 0.000 1.076 357 L CA 1.643 56.390 54.840 -0.154 0.000 0.749 357 L CB -0.580 41.282 42.059 -0.330 0.000 0.893 357 L HN 0.754 nan 8.230 nan 0.000 0.432 358 E N -0.520 119.640 120.200 -0.066 0.000 2.085 358 E HA -0.268 4.082 4.350 -0.000 0.000 0.194 358 E C 2.158 178.750 176.600 -0.013 0.000 0.994 358 E CA 1.266 57.649 56.400 -0.029 0.000 0.801 358 E CB -0.135 29.556 29.700 -0.015 0.000 0.743 358 E HN 0.267 nan 8.360 nan 0.000 0.453 359 R N 0.540 121.035 120.500 -0.009 0.000 2.090 359 R HA -0.029 4.311 4.340 -0.000 0.000 0.228 359 R C 2.234 178.537 176.300 0.004 0.000 1.110 359 R CA 0.802 56.904 56.100 0.003 0.000 0.973 359 R CB -0.397 29.911 30.300 0.013 0.000 0.869 359 R HN 0.262 nan 8.270 nan 0.000 0.440 360 L N 0.063 121.286 121.223 -0.000 0.000 2.012 360 L HA -0.166 4.173 4.340 -0.000 0.000 0.210 360 L C 1.916 178.787 176.870 0.001 0.000 1.073 360 L CA 1.438 56.279 54.840 0.002 0.000 0.748 360 L CB -0.235 41.819 42.059 -0.007 0.000 0.891 360 L HN 0.111 nan 8.230 nan 0.000 0.431 361 V N -0.106 119.806 119.914 -0.004 0.000 2.515 361 V HA -0.278 3.842 4.120 -0.000 0.000 0.250 361 V C 2.453 178.559 176.094 0.020 0.000 1.058 361 V CA 2.018 64.323 62.300 0.008 0.000 1.064 361 V CB -0.489 31.339 31.823 0.008 0.000 0.675 361 V HN 0.565 nan 8.190 nan 0.000 0.461 362 E N 0.347 120.556 120.200 0.014 0.000 2.047 362 E HA -0.178 4.172 4.350 -0.000 0.000 0.191 362 E C 2.135 178.744 176.600 0.015 0.000 0.987 362 E CA 1.883 58.292 56.400 0.015 0.000 0.799 362 E CB 0.052 29.757 29.700 0.008 0.000 0.752 362 E HN 0.572 nan 8.360 nan 0.000 0.449 363 V N -1.683 118.239 119.914 0.014 0.000 3.129 363 V HA 0.011 4.131 4.120 -0.000 0.000 0.259 363 V C 1.880 177.990 176.094 0.026 0.000 1.116 363 V CA 1.019 63.329 62.300 0.017 0.000 1.127 363 V CB -0.131 31.697 31.823 0.009 0.000 0.742 363 V HN 0.193 nan 8.190 nan 0.000 0.474 364 M N -1.218 118.396 119.600 0.024 0.000 2.367 364 M HA 0.212 4.691 4.480 -0.000 0.000 0.256 364 M C 1.418 177.738 176.300 0.033 0.000 1.091 364 M CA 0.518 55.834 55.300 0.027 0.000 1.049 364 M CB 0.558 33.167 32.600 0.016 0.000 1.406 364 M HN 0.540 nan 8.290 nan 0.000 0.498 365 C N -1.076 118.247 119.300 0.038 0.000 2.726 365 C HA 0.157 4.617 4.460 -0.000 0.000 0.380 365 C C 2.265 177.303 174.990 0.080 0.000 1.691 365 C CA -0.180 58.868 59.018 0.050 0.000 2.388 365 C CB -0.257 27.510 27.740 0.045 0.000 2.227 365 C HN 0.404 nan 8.230 nan 0.000 0.647 366 E N 1.801 122.052 120.200 0.084 0.000 2.007 366 E HA -0.211 4.139 4.350 -0.000 0.000 0.194 366 E C 1.971 178.588 176.600 0.028 0.000 0.999 366 E CA 1.365 57.827 56.400 0.103 0.000 0.811 366 E CB -0.118 29.621 29.700 0.064 0.000 0.762 366 E HN 0.444 nan 8.360 nan 0.000 0.450 367 K N 0.028 120.423 120.400 -0.009 0.000 2.032 367 K HA -0.135 4.185 4.320 -0.000 0.000 0.209 367 K C -0.857 175.734 176.600 -0.015 0.000 1.048 367 K CA 1.751 58.010 56.287 -0.046 0.000 0.927 367 K CB -0.771 31.710 32.500 -0.032 0.000 0.712 367 K HN 0.122 nan 8.250 nan 0.000 0.441 368 P HA -0.219 nan 4.420 nan 0.000 0.215 368 P C 1.060 178.473 177.300 0.188 0.000 1.157 368 P CA 1.913 65.097 63.100 0.139 0.000 0.874 368 P CB -0.018 31.763 31.700 0.135 0.000 0.790 369 A N 0.491 123.393 122.820 0.136 0.000 1.877 369 A HA -0.213 4.106 4.320 -0.000 0.000 0.216 369 A C 2.307 179.980 177.584 0.149 0.000 1.186 369 A CA 2.060 54.191 52.037 0.158 0.000 0.620 369 A CB -1.196 17.922 19.000 0.196 0.000 0.822 369 A HN 0.132 nan 8.150 nan 0.000 0.443 370 K N -0.432 120.002 120.400 0.057 0.000 2.009 370 K HA -0.095 4.225 4.320 -0.000 0.000 0.210 370 K C 1.886 178.418 176.600 -0.113 0.000 1.049 370 K CA 1.612 57.844 56.287 -0.092 0.000 0.929 370 K CB -0.492 31.834 32.500 -0.290 0.000 0.714 370 K HN 0.461 nan 8.250 nan 0.000 0.440 371 L N -0.288 120.822 121.223 -0.188 0.000 2.129 371 L HA -0.189 4.151 4.340 -0.000 0.000 0.212 371 L C 1.911 178.528 176.870 -0.421 0.000 1.087 371 L CA 1.206 55.817 54.840 -0.381 0.000 0.757 371 L CB -0.270 41.453 42.059 -0.559 0.000 0.896 371 L HN 0.127 nan 8.230 nan 0.000 0.434 372 F N -0.577 119.313 119.950 -0.100 0.000 2.765 372 F HA 0.238 4.764 4.527 -0.000 0.000 0.302 372 F C 1.721 177.476 175.800 -0.075 0.000 1.111 372 F CA 0.516 58.459 58.000 -0.095 0.000 1.359 372 F CB 0.067 38.986 39.000 -0.134 0.000 1.097 372 F HN 0.120 nan 8.300 nan 0.000 0.577 373 G N 1.654 110.498 108.800 0.073 0.000 2.160 373 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.244 373 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.244 373 G C 0.741 175.670 174.900 0.048 0.000 1.022 373 G CA 0.498 45.630 45.100 0.053 0.000 0.741 373 G HN 0.597 nan 8.290 nan 0.000 0.508 374 I N -3.544 117.063 120.570 0.061 0.000 3.927 374 I HA 0.443 4.613 4.170 -0.000 0.000 0.332 374 I C 1.706 177.839 176.117 0.027 0.000 1.485 374 I CA -0.850 60.446 61.300 -0.008 0.000 1.131 374 I CB -0.284 37.670 38.000 -0.075 0.000 1.092 374 I HN 0.058 nan 8.210 nan 0.000 0.410 375 Y N 4.753 125.030 120.300 -0.039 0.000 2.043 375 Y HA -0.159 4.391 4.550 -0.000 0.000 0.208 375 Y C -0.507 175.371 175.900 -0.037 0.000 0.977 375 Y CA 2.112 60.192 58.100 -0.034 0.000 0.958 375 Y CB -1.857 36.586 38.460 -0.028 0.000 0.921 375 Y HN 0.119 nan 8.280 nan 0.000 0.542 376 P HA -0.354 nan 4.420 nan 0.000 0.222 376 P C 1.375 178.427 177.300 -0.414 0.000 1.155 376 P CA 2.915 65.593 63.100 -0.703 0.000 0.890 376 P CB -0.330 31.194 31.700 -0.294 0.000 0.790 377 Q N -0.586 119.066 119.800 -0.247 0.000 2.020 377 Q HA -0.123 4.217 4.340 -0.000 0.000 0.202 377 Q C 0.507 176.405 176.000 -0.170 0.000 0.982 377 Q CA 1.240 56.936 55.803 -0.178 0.000 0.838 377 Q CB 0.119 28.770 28.738 -0.145 0.000 0.899 377 Q HN 0.165 nan 8.270 nan 0.000 0.423 378 K N -1.948 118.360 120.400 -0.153 0.000 2.295 378 K HA 0.405 4.725 4.320 -0.000 0.000 0.239 378 K C 0.336 176.891 176.600 -0.075 0.000 0.991 378 K CA 0.058 56.283 56.287 -0.104 0.000 0.845 378 K CB 1.570 34.021 32.500 -0.082 0.000 1.197 378 K HN 0.345 nan 8.250 nan 0.000 0.441 379 G N 0.154 108.940 108.800 -0.023 0.000 2.241 379 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.244 379 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.244 379 G C 0.083 175.017 174.900 0.056 0.000 0.998 379 G CA 0.647 45.781 45.100 0.056 0.000 0.621 379 G HN 0.862 nan 8.290 nan 0.000 0.519 380 T N -2.387 112.136 114.554 -0.051 0.000 2.769 380 T HA 0.649 4.999 4.350 -0.000 0.000 0.306 380 T C -1.339 173.318 174.700 -0.073 0.000 1.400 380 T CA -0.879 61.199 62.100 -0.037 0.000 1.007 380 T CB 2.052 70.900 68.868 -0.034 0.000 1.392 380 T HN 0.571 nan 8.240 nan 0.000 0.500 381 L N 2.019 123.217 121.223 -0.042 0.000 2.426 381 L HA 0.507 4.847 4.340 -0.000 0.000 0.255 381 L C 0.078 176.921 176.870 -0.046 0.000 1.080 381 L CA -0.025 54.788 54.840 -0.044 0.000 0.960 381 L CB -0.055 41.991 42.059 -0.022 0.000 1.326 381 L HN 0.722 nan 8.230 nan 0.000 0.441 382 Q N 0.330 120.088 119.800 -0.071 0.000 2.445 382 Q HA 0.557 4.897 4.340 -0.000 0.000 0.281 382 Q C -0.655 175.311 176.000 -0.057 0.000 1.101 382 Q CA -1.120 54.649 55.803 -0.058 0.000 0.833 382 Q CB 3.056 31.754 28.738 -0.067 0.000 1.416 382 Q HN 0.063 nan 8.270 nan 0.000 0.451 383 V N 1.240 121.129 119.914 -0.041 0.000 2.540 383 V HA 0.180 4.300 4.120 -0.000 0.000 0.297 383 V C 1.124 177.194 176.094 -0.041 0.000 1.024 383 V CA 2.159 64.439 62.300 -0.033 0.000 1.105 383 V CB 0.172 31.984 31.823 -0.017 0.000 0.938 383 V HN 1.116 nan 8.190 nan 0.000 0.482 384 G N 3.991 112.767 108.800 -0.040 0.000 2.259 384 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.217 384 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.217 384 G C 0.392 175.248 174.900 -0.073 0.000 1.001 384 G CA 0.082 45.153 45.100 -0.049 0.000 0.627 384 G HN 0.734 nan 8.290 nan 0.000 0.501 385 S N 1.379 117.025 115.700 -0.091 0.000 2.614 385 S HA 0.503 4.973 4.470 -0.000 0.000 0.265 385 S C -0.145 174.406 174.600 -0.082 0.000 1.303 385 S CA -0.486 57.645 58.200 -0.114 0.000 1.000 385 S CB 1.045 64.161 63.200 -0.141 0.000 0.935 385 S HN 0.326 nan 8.310 nan 0.000 0.551 386 D N 1.543 121.891 120.400 -0.087 0.000 2.424 386 D HA 0.295 4.935 4.640 -0.000 0.000 0.244 386 D C 0.010 176.283 176.300 -0.045 0.000 1.134 386 D CA 0.041 54.004 54.000 -0.063 0.000 0.881 386 D CB 0.555 41.312 40.800 -0.073 0.000 1.191 386 D HN 0.592 nan 8.370 nan 0.000 0.445 387 A N 2.817 125.623 122.820 -0.023 0.000 2.906 387 A HA 0.123 4.443 4.320 -0.000 0.000 0.289 387 A C -0.498 177.085 177.584 -0.001 0.000 1.675 387 A CA -0.275 51.754 52.037 -0.013 0.000 1.372 387 A CB -0.321 18.679 19.000 -0.000 0.000 1.091 387 A HN 0.240 nan 8.150 nan 0.000 0.579 388 D N 2.582 122.975 120.400 -0.011 0.000 2.460 388 D HA 0.512 5.152 4.640 -0.000 0.000 0.232 388 D C -0.221 176.079 176.300 0.000 0.000 1.079 388 D CA -0.018 53.982 54.000 0.000 0.000 0.864 388 D CB 1.171 41.965 40.800 -0.010 0.000 1.048 388 D HN 0.225 nan 8.370 nan 0.000 0.523 389 L N 0.677 121.904 121.223 0.007 0.000 2.256 389 L HA 0.659 4.999 4.340 -0.000 0.000 0.261 389 L C -0.342 176.535 176.870 0.012 0.000 1.022 389 L CA -1.140 53.705 54.840 0.008 0.000 0.828 389 L CB 0.276 42.340 42.059 0.007 0.000 1.374 389 L HN 0.171 nan 8.230 nan 0.000 0.436 390 L N 1.625 122.858 121.223 0.018 0.000 2.438 390 L HA 0.559 4.899 4.340 -0.000 0.000 0.270 390 L C -0.836 176.052 176.870 0.031 0.000 0.972 390 L CA -0.342 54.510 54.840 0.020 0.000 0.831 390 L CB 2.607 44.679 42.059 0.021 0.000 1.273 390 L HN 0.426 nan 8.230 nan 0.000 0.405 391 I N 3.713 124.299 120.570 0.026 0.000 2.315 391 I HA 0.270 4.440 4.170 -0.000 0.000 0.291 391 I C -0.432 175.712 176.117 0.045 0.000 1.006 391 I CA -0.565 60.754 61.300 0.033 0.000 1.265 391 I CB 1.531 39.540 38.000 0.014 0.000 1.387 391 I HN 0.304 nan 8.210 nan 0.000 0.475 392 L N 6.139 127.409 121.223 0.079 0.000 2.387 392 L HA 0.463 4.803 4.340 -0.000 0.000 0.266 392 L C -0.020 176.904 176.870 0.089 0.000 1.059 392 L CA -0.008 54.887 54.840 0.091 0.000 0.801 392 L CB 0.800 42.941 42.059 0.138 0.000 1.223 392 L HN 0.464 nan 8.230 nan 0.000 0.456 393 D N 1.300 121.747 120.400 0.078 0.000 2.386 393 D HA 0.174 4.814 4.640 -0.000 0.000 0.247 393 D C -0.359 175.986 176.300 0.074 0.000 1.336 393 D CA -0.311 53.729 54.000 0.067 0.000 0.976 393 D CB 1.148 41.971 40.800 0.038 0.000 1.257 393 D HN 0.163 nan 8.370 nan 0.000 0.570 394 L N 2.638 123.925 121.223 0.107 0.000 2.627 394 L HA 0.202 4.542 4.340 -0.000 0.000 0.232 394 L C 0.674 177.582 176.870 0.063 0.000 1.150 394 L CA 0.505 55.399 54.840 0.091 0.000 0.917 394 L CB -0.890 41.248 42.059 0.132 0.000 1.104 394 L HN 0.358 nan 8.230 nan 0.000 0.445 395 D N 0.101 120.531 120.400 0.051 0.000 2.886 395 D HA 0.236 4.876 4.640 -0.000 0.000 0.355 395 D C -0.062 176.253 176.300 0.026 0.000 1.274 395 D CA -0.028 53.993 54.000 0.035 0.000 0.836 395 D CB 0.509 41.327 40.800 0.031 0.000 1.109 395 D HN -0.188 nan 8.370 nan 0.000 0.488 396 I N 0.509 121.095 120.570 0.026 0.000 2.822 396 I HA 0.469 4.639 4.170 -0.000 0.000 0.312 396 I C -0.255 175.874 176.117 0.020 0.000 1.011 396 I CA -0.875 60.438 61.300 0.022 0.000 1.105 396 I CB 1.855 39.870 38.000 0.024 0.000 1.291 396 I HN 0.115 nan 8.210 nan 0.000 0.474 397 D N 1.676 122.087 120.400 0.019 0.000 2.602 397 D HA 0.555 5.195 4.640 -0.000 0.000 0.245 397 D C -0.780 175.532 176.300 0.020 0.000 1.325 397 D CA 0.000 54.011 54.000 0.018 0.000 0.952 397 D CB 1.274 42.083 40.800 0.015 0.000 1.317 397 D HN 0.662 nan 8.370 nan 0.000 0.577 398 T N 1.572 116.140 114.554 0.024 0.000 2.658 398 T HA 0.451 4.801 4.350 -0.000 0.000 0.305 398 T C -1.801 172.920 174.700 0.035 0.000 1.551 398 T CA -0.761 61.356 62.100 0.028 0.000 0.985 398 T CB 0.929 69.815 68.868 0.031 0.000 1.731 398 T HN 0.137 nan 8.240 nan 0.000 0.486 399 K N 1.020 121.444 120.400 0.041 0.000 2.340 399 K HA 0.616 4.936 4.320 -0.000 0.000 0.244 399 K C -0.819 175.823 176.600 0.069 0.000 0.973 399 K CA -0.693 55.624 56.287 0.050 0.000 0.828 399 K CB 2.001 34.526 32.500 0.041 0.000 1.226 399 K HN 0.547 nan 8.250 nan 0.000 0.437 400 V N 1.303 121.273 119.914 0.093 0.000 2.488 400 V HA 0.185 4.305 4.120 -0.000 0.000 0.277 400 V C -0.719 175.426 176.094 0.084 0.000 1.046 400 V CA -0.013 62.370 62.300 0.139 0.000 0.986 400 V CB 0.827 32.777 31.823 0.212 0.000 0.989 400 V HN 0.666 nan 8.190 nan 0.000 0.475 401 D N 5.263 125.702 120.400 0.066 0.000 2.462 401 D HA 0.538 5.178 4.640 -0.000 0.000 0.249 401 D C 0.863 177.035 176.300 -0.213 0.000 1.117 401 D CA 0.204 54.181 54.000 -0.038 0.000 0.900 401 D CB 1.396 42.196 40.800 -0.001 0.000 1.039 401 D HN 0.707 nan 8.370 nan 0.000 0.516 402 A N 2.542 125.075 122.820 -0.478 0.000 1.997 402 A HA -0.225 4.095 4.320 -0.000 0.000 0.221 402 A C 2.060 179.205 177.584 -0.732 0.000 1.172 402 A CA 2.187 53.526 52.037 -1.164 0.000 0.645 402 A CB -0.523 18.005 19.000 -0.787 0.000 0.813 402 A HN 0.583 nan 8.150 nan 0.000 0.454 403 S N -1.416 114.103 115.700 -0.302 0.000 2.474 403 S HA -0.094 4.376 4.470 -0.000 0.000 0.235 403 S C 1.485 176.064 174.600 -0.035 0.000 0.997 403 S CA 1.066 59.190 58.200 -0.126 0.000 0.949 403 S CB -0.148 63.010 63.200 -0.071 0.000 0.766 403 S HN 0.560 nan 8.310 nan 0.000 0.517 404 Q N 0.157 119.953 119.800 -0.007 0.000 2.392 404 Q HA 0.341 4.681 4.340 -0.000 0.000 0.203 404 Q C -0.401 175.748 176.000 0.248 0.000 0.917 404 Q CA -0.157 55.708 55.803 0.103 0.000 0.939 404 Q CB -0.297 28.503 28.738 0.104 0.000 1.063 404 Q HN 0.499 nan 8.270 nan 0.000 0.516 405 F N 1.801 121.770 119.950 0.032 0.000 2.629 405 F HA -0.062 4.465 4.527 -0.000 0.000 0.369 405 F C 1.662 177.480 175.800 0.029 0.000 1.125 405 F CA 0.264 58.285 58.000 0.035 0.000 1.330 405 F CB 0.448 39.471 39.000 0.039 0.000 1.071 405 F HN -0.039 nan 8.300 nan 0.000 0.595 406 R N 0.700 121.300 120.500 0.165 0.000 2.276 406 R HA 0.017 4.357 4.340 -0.000 0.000 0.196 406 R C 0.831 177.178 176.300 0.077 0.000 0.961 406 R CA 0.329 56.482 56.100 0.087 0.000 1.024 406 R CB -0.826 29.494 30.300 0.032 0.000 0.940 406 R HN 0.605 nan 8.270 nan 0.000 0.480 407 S N 0.490 116.251 115.700 0.102 0.000 2.617 407 S HA 0.050 4.520 4.470 -0.000 0.000 0.259 407 S C 1.422 176.067 174.600 0.075 0.000 1.301 407 S CA -0.657 57.603 58.200 0.100 0.000 0.984 407 S CB 0.901 64.203 63.200 0.169 0.000 0.954 407 S HN 0.077 nan 8.310 nan 0.000 0.572 408 L N 0.832 122.060 121.223 0.009 0.000 2.012 408 L HA -0.008 4.332 4.340 -0.000 0.000 0.210 408 L C 0.951 177.717 176.870 -0.172 0.000 1.073 408 L CA 1.834 56.598 54.840 -0.127 0.000 0.748 408 L CB -0.840 41.066 42.059 -0.254 0.000 0.891 408 L HN 0.693 nan 8.230 nan 0.000 0.431 409 H N -0.043 119.069 119.070 0.069 0.000 2.482 409 H HA 0.323 4.879 4.556 -0.000 0.000 0.344 409 H C -0.115 175.246 175.328 0.055 0.000 1.151 409 H CA -0.353 55.724 56.048 0.049 0.000 1.300 409 H CB 1.208 30.941 29.762 -0.048 0.000 1.494 409 H HN -0.039 nan 8.280 nan 0.000 0.542 410 K N 2.432 122.958 120.400 0.210 0.000 3.122 410 K HA 0.174 4.493 4.320 -0.000 0.000 0.193 410 K C -1.359 175.222 176.600 -0.031 0.000 1.141 410 K CA -0.292 56.033 56.287 0.064 0.000 0.975 410 K CB 0.035 32.568 32.500 0.055 0.000 1.173 410 K HN 0.434 nan 8.250 nan 0.000 0.546 411 Y N -3.153 117.095 120.300 -0.086 0.000 2.597 411 Y HA 0.810 5.359 4.550 -0.000 0.000 0.340 411 Y C -0.605 175.219 175.900 -0.126 0.000 1.097 411 Y CA -1.422 56.538 58.100 -0.234 0.000 1.037 411 Y CB 1.718 40.008 38.460 -0.282 0.000 1.305 411 Y HN -0.060 nan 8.280 nan 0.000 0.463 412 S N 0.842 116.535 115.700 -0.013 0.000 2.543 412 S HA 0.468 4.937 4.470 -0.000 0.000 0.274 412 S C -2.771 171.808 174.600 -0.035 0.000 1.149 412 S CA -1.147 57.089 58.200 0.059 0.000 0.866 412 S CB 1.631 64.965 63.200 0.224 0.000 1.111 412 S HN 0.468 nan 8.310 nan 0.000 0.457 413 P HA 0.097 nan 4.420 nan 0.000 0.222 413 P C 0.498 177.613 177.300 -0.309 0.000 1.147 413 P CA 0.920 63.832 63.100 -0.313 0.000 0.790 413 P CB -0.058 31.283 31.700 -0.598 0.000 0.780 414 F N -1.405 118.603 119.950 0.096 0.000 2.765 414 F HA 0.155 4.682 4.527 -0.000 0.000 0.302 414 F C 0.853 176.693 175.800 0.067 0.000 1.111 414 F CA -0.942 57.113 58.000 0.091 0.000 1.359 414 F CB -1.205 37.866 39.000 0.119 0.000 1.097 414 F HN -0.167 nan 8.300 nan 0.000 0.577 415 D N 0.346 120.827 120.400 0.135 0.000 2.583 415 D HA 0.263 4.903 4.640 -0.000 0.000 0.232 415 D C 1.437 177.773 176.300 0.060 0.000 1.128 415 D CA 1.778 55.803 54.000 0.042 0.000 0.859 415 D CB 0.565 41.325 40.800 -0.067 0.000 1.169 415 D HN 0.434 nan 8.370 nan 0.000 0.481 416 G N 3.078 111.909 108.800 0.051 0.000 2.284 416 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.247 416 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.247 416 G C 0.680 175.623 174.900 0.071 0.000 1.012 416 G CA 0.361 45.490 45.100 0.048 0.000 0.618 416 G HN 0.556 nan 8.290 nan 0.000 0.521 417 M N 2.977 122.644 119.600 0.111 0.000 2.248 417 M HA 0.283 4.763 4.480 -0.000 0.000 0.337 417 M C -1.567 174.782 176.300 0.082 0.000 1.121 417 M CA -1.154 54.213 55.300 0.111 0.000 1.155 417 M CB 0.432 33.133 32.600 0.169 0.000 1.514 417 M HN 0.085 nan 8.290 nan 0.000 0.452 418 P HA 0.179 nan 4.420 nan 0.000 0.274 418 P C -1.204 176.117 177.300 0.035 0.000 1.231 418 P CA -0.263 62.863 63.100 0.043 0.000 0.790 418 P CB 0.791 32.511 31.700 0.033 0.000 0.951 419 V N 2.480 122.412 119.914 0.030 0.000 2.482 419 V HA 0.249 4.368 4.120 -0.000 0.000 0.295 419 V C 1.183 177.288 176.094 0.019 0.000 1.026 419 V CA -0.183 62.130 62.300 0.022 0.000 0.856 419 V CB 1.445 33.286 31.823 0.029 0.000 1.001 419 V HN 0.742 nan 8.190 nan 0.000 0.424 420 T N -0.095 114.467 114.554 0.014 0.000 3.044 420 T HA 0.439 4.788 4.350 -0.000 0.000 0.260 420 T C 0.575 175.287 174.700 0.020 0.000 1.019 420 T CA 0.395 62.505 62.100 0.016 0.000 0.921 420 T CB 0.620 69.495 68.868 0.012 0.000 1.053 420 T HN 0.962 nan 8.240 nan 0.000 0.533 421 G N -0.102 108.709 108.800 0.018 0.000 2.746 421 G HA2 0.741 4.701 3.960 -0.000 0.000 0.297 421 G HA3 0.741 4.701 3.960 -0.000 0.000 0.297 421 G C -1.473 173.438 174.900 0.019 0.000 1.426 421 G CA -0.390 44.724 45.100 0.024 0.000 0.989 421 G HN 0.720 nan 8.290 nan 0.000 0.520 422 A N 2.039 124.874 122.820 0.024 0.000 2.583 422 A HA 0.908 5.228 4.320 -0.000 0.000 0.292 422 A C -3.221 174.377 177.584 0.022 0.000 1.045 422 A CA -1.061 50.986 52.037 0.017 0.000 0.672 422 A CB 1.735 20.744 19.000 0.015 0.000 1.283 422 A HN 0.614 nan 8.150 nan 0.000 0.419 423 P HA 0.318 nan 4.420 nan 0.000 0.276 423 P C 0.604 177.912 177.300 0.013 0.000 1.230 423 P CA 0.193 63.303 63.100 0.017 0.000 0.776 423 P CB 1.245 32.950 31.700 0.008 0.000 0.888 424 V N 1.192 121.115 119.914 0.015 0.000 3.528 424 V HA 0.363 4.483 4.120 -0.000 0.000 0.294 424 V C 0.193 176.289 176.094 0.003 0.000 1.404 424 V CA 0.235 62.541 62.300 0.010 0.000 1.065 424 V CB 0.477 32.307 31.823 0.012 0.000 0.904 424 V HN 0.395 nan 8.190 nan 0.000 0.435 425 L N 1.652 122.877 121.223 0.003 0.000 2.565 425 L HA 0.743 5.083 4.340 -0.000 0.000 0.261 425 L C -1.339 175.530 176.870 -0.001 0.000 0.932 425 L CA 0.695 55.533 54.840 -0.003 0.000 0.878 425 L CB 1.569 43.627 42.059 -0.003 0.000 1.333 425 L HN 0.424 nan 8.230 nan 0.000 0.409 426 T N 4.847 119.397 114.554 -0.007 0.000 2.928 426 T HA 0.752 5.101 4.350 -0.000 0.000 0.296 426 T C -0.650 174.048 174.700 -0.003 0.000 1.000 426 T CA -0.567 61.532 62.100 -0.002 0.000 0.989 426 T CB 1.035 69.902 68.868 -0.002 0.000 1.005 426 T HN 0.781 nan 8.240 nan 0.000 0.442 427 M N 3.830 123.435 119.600 0.009 0.000 2.518 427 M HA 0.854 5.334 4.480 -0.000 0.000 0.300 427 M C -1.265 175.066 176.300 0.053 0.000 1.175 427 M CA -1.157 54.155 55.300 0.020 0.000 0.890 427 M CB 2.375 34.982 32.600 0.013 0.000 1.710 427 M HN 0.497 nan 8.290 nan 0.000 0.453 428 V N 1.942 121.924 119.914 0.113 0.000 2.588 428 V HA 0.623 4.743 4.120 -0.000 0.000 0.304 428 V C 0.103 176.302 176.094 0.174 0.000 1.042 428 V CA -0.427 61.957 62.300 0.140 0.000 0.877 428 V CB 1.778 33.714 31.823 0.189 0.000 0.996 428 V HN 1.078 nan 8.190 nan 0.000 0.425 429 R N 4.278 124.825 120.500 0.079 0.000 3.322 429 R HA -0.181 4.159 4.340 -0.000 0.000 0.253 429 R C 1.236 177.589 176.300 0.088 0.000 0.987 429 R CA 0.915 57.049 56.100 0.057 0.000 0.666 429 R CB -1.704 28.607 30.300 0.019 0.000 1.072 429 R HN 2.254 nan 8.270 nan 0.000 0.447 430 G N -1.049 107.792 108.800 0.068 0.000 2.184 430 G HA2 -0.375 3.584 3.960 -0.000 0.000 0.264 430 G HA3 -0.375 3.584 3.960 -0.000 0.000 0.264 430 G C 0.114 175.051 174.900 0.063 0.000 0.975 430 G CA 0.816 45.950 45.100 0.058 0.000 0.642 430 G HN 0.824 nan 8.290 nan 0.000 0.536 431 T N -1.517 113.090 114.554 0.088 0.000 2.841 431 T HA 0.620 4.970 4.350 -0.000 0.000 0.283 431 T C 0.047 174.723 174.700 -0.041 0.000 1.000 431 T CA -0.115 61.999 62.100 0.023 0.000 0.977 431 T CB 2.154 71.035 68.868 0.022 0.000 0.979 431 T HN 0.827 nan 8.240 nan 0.000 0.446 432 V N 5.809 125.684 119.914 -0.065 0.000 2.425 432 V HA 0.112 4.232 4.120 -0.000 0.000 0.276 432 V C 1.761 177.771 176.094 -0.141 0.000 1.017 432 V CA 0.358 62.613 62.300 -0.074 0.000 1.062 432 V CB 0.291 32.081 31.823 -0.055 0.000 0.997 432 V HN 0.906 nan 8.190 nan 0.000 0.476 433 V N 2.153 121.987 119.914 -0.133 0.000 3.307 433 V HA 0.649 4.768 4.120 -0.000 0.000 0.253 433 V C 0.751 176.782 176.094 -0.104 0.000 1.149 433 V CA 0.783 62.973 62.300 -0.183 0.000 1.112 433 V CB 0.068 31.805 31.823 -0.145 0.000 0.777 433 V HN 0.877 nan 8.190 nan 0.000 0.464 434 A N 0.257 123.038 122.820 -0.065 0.000 2.488 434 A HA 0.780 5.100 4.320 -0.000 0.000 0.295 434 A C -0.922 176.643 177.584 -0.032 0.000 1.045 434 A CA -0.352 51.659 52.037 -0.043 0.000 0.703 434 A CB 1.702 20.684 19.000 -0.030 0.000 1.271 434 A HN 0.457 nan 8.150 nan 0.000 0.400 435 E N 2.244 122.428 120.200 -0.027 0.000 2.263 435 E HA 0.471 4.821 4.350 -0.000 0.000 0.268 435 E C -0.573 176.020 176.600 -0.011 0.000 0.884 435 E CA -0.661 55.728 56.400 -0.019 0.000 0.766 435 E CB 0.773 30.460 29.700 -0.022 0.000 1.196 435 E HN 0.707 nan 8.360 nan 0.000 0.416 436 K N 3.053 123.450 120.400 -0.005 0.000 3.834 436 K HA -0.283 4.037 4.320 -0.000 0.000 0.276 436 K C 0.617 177.219 176.600 0.003 0.000 0.850 436 K CA 0.887 57.174 56.287 0.001 0.000 0.704 436 K CB -2.455 30.046 32.500 0.001 0.000 1.644 436 K HN 1.036 nan 8.250 nan 0.000 0.440 437 G N -0.563 108.239 108.800 0.003 0.000 2.184 437 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.264 437 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.264 437 G C -0.253 174.649 174.900 0.004 0.000 0.975 437 G CA 0.583 45.687 45.100 0.008 0.000 0.642 437 G HN 0.586 nan 8.290 nan 0.000 0.536 438 E N 0.239 120.436 120.200 -0.006 0.000 2.158 438 E HA 0.498 4.848 4.350 -0.000 0.000 0.271 438 E C -0.036 176.550 176.600 -0.023 0.000 0.911 438 E CA -0.614 55.779 56.400 -0.011 0.000 0.767 438 E CB 2.284 31.977 29.700 -0.013 0.000 1.120 438 E HN 0.105 nan 8.360 nan 0.000 0.405 439 V N 4.773 124.673 119.914 -0.023 0.000 2.530 439 V HA 0.113 4.233 4.120 -0.000 0.000 0.282 439 V C 1.046 177.109 176.094 -0.052 0.000 1.048 439 V CA 0.018 62.295 62.300 -0.039 0.000 0.997 439 V CB 0.721 32.527 31.823 -0.028 0.000 0.987 439 V HN 0.589 nan 8.190 nan 0.000 0.477 440 L N 5.199 126.372 121.223 -0.083 0.000 3.014 440 L HA 0.420 4.760 4.340 -0.000 0.000 0.263 440 L C -0.027 176.759 176.870 -0.140 0.000 1.207 440 L CA 0.275 55.058 54.840 -0.095 0.000 1.017 440 L CB 0.856 42.858 42.059 -0.095 0.000 1.360 440 L HN 0.448 nan 8.230 nan 0.000 0.560 441 V N 0.508 120.325 119.914 -0.162 0.000 2.823 441 V HA 0.387 4.507 4.120 -0.000 0.000 0.312 441 V C -0.731 175.312 176.094 -0.085 0.000 1.072 441 V CA -0.620 61.548 62.300 -0.220 0.000 0.937 441 V CB 2.607 34.119 31.823 -0.518 0.000 1.013 441 V HN 0.317 nan 8.190 nan 0.000 0.430 442 E N 3.784 123.965 120.200 -0.031 0.000 2.349 442 E HA 0.353 4.703 4.350 -0.000 0.000 0.262 442 E C -0.292 176.356 176.600 0.079 0.000 1.088 442 E CA -0.590 55.827 56.400 0.027 0.000 0.899 442 E CB 0.172 29.892 29.700 0.034 0.000 1.044 442 E HN 0.709 nan 8.360 nan 0.000 0.420 443 Q N 0.445 120.283 119.800 0.064 0.000 2.330 443 Q HA 0.315 4.655 4.340 -0.000 0.000 0.279 443 Q C 0.552 176.603 176.000 0.085 0.000 1.024 443 Q CA 0.158 56.006 55.803 0.074 0.000 0.900 443 Q CB 0.248 29.018 28.738 0.053 0.000 1.221 443 Q HN 0.935 nan 8.270 nan 0.000 0.396 444 G N 2.196 111.047 108.800 0.085 0.000 2.213 444 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.226 444 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.226 444 G C 0.118 175.078 174.900 0.100 0.000 0.992 444 G CA 0.108 45.247 45.100 0.065 0.000 0.632 444 G HN 0.730 nan 8.290 nan 0.000 0.511 445 F N 2.582 122.542 119.950 0.017 0.000 2.202 445 F HA 0.244 4.771 4.527 -0.000 0.000 0.301 445 F C 1.844 177.670 175.800 0.042 0.000 1.082 445 F CA 1.656 59.670 58.000 0.022 0.000 1.313 445 F CB -0.473 38.535 39.000 0.013 0.000 1.024 445 F HN 0.381 nan 8.300 nan 0.000 0.495 446 G N 1.948 110.728 108.800 -0.033 0.000 2.380 446 G HA2 0.277 4.237 3.960 -0.000 0.000 0.242 446 G HA3 0.277 4.237 3.960 -0.000 0.000 0.242 446 G C -0.715 174.199 174.900 0.023 0.000 1.298 446 G CA -0.555 44.523 45.100 -0.038 0.000 0.878 446 G HN 0.319 nan 8.290 nan 0.000 0.542 447 Q N 0.576 120.311 119.800 -0.109 0.000 2.257 447 Q HA 0.316 4.656 4.340 -0.000 0.000 0.262 447 Q C -0.871 174.831 176.000 -0.496 0.000 0.997 447 Q CA -0.889 54.816 55.803 -0.163 0.000 0.873 447 Q CB 2.491 31.086 28.738 -0.238 0.000 1.312 447 Q HN 0.503 nan 8.270 nan 0.000 0.450 448 F N 1.988 121.471 119.950 -0.780 0.000 2.443 448 F HA 0.327 4.853 4.527 -0.000 0.000 0.353 448 F C -0.352 175.046 175.800 -0.671 0.000 1.101 448 F CA -0.542 56.730 58.000 -1.213 0.000 1.226 448 F CB 0.655 39.269 39.000 -0.643 0.000 1.140 448 F HN 0.238 nan 8.300 nan 0.000 0.557 449 V N 5.290 124.474 119.914 -1.217 0.000 2.769 449 V HA 0.872 4.992 4.120 -0.000 0.000 0.312 449 V C -0.737 174.742 176.094 -1.024 0.000 1.061 449 V CA 0.336 62.128 62.300 -0.847 0.000 0.931 449 V CB 1.708 33.218 31.823 -0.521 0.000 1.010 449 V HN 1.078 nan 8.190 nan 0.000 0.433 450 T N 3.369 117.533 114.554 -0.650 0.000 2.627 450 T HA 0.736 5.086 4.350 -0.000 0.000 0.294 450 T C -0.509 174.043 174.700 -0.247 0.000 1.230 450 T CA 0.204 62.012 62.100 -0.488 0.000 1.084 450 T CB 1.073 69.656 68.868 -0.475 0.000 1.693 450 T HN 1.827 nan 8.240 nan 0.000 0.465 451 R N 0.000 120.404 120.500 -0.159 0.000 2.786 451 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 451 R CA 0.000 56.049 56.100 -0.084 0.000 0.921 451 R CB 0.000 30.254 30.300 -0.076 0.000 0.687 451 R HN 0.000 nan 8.270 nan 0.000 0.535