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 1i8t_1_A DATA FIRST_RESID 1 DATA SEQUENCE MYDYIIVGSG LFGAVCANEL KKLNKKVLVI EKRNHIGGNA YTEDCEGIQI DATA SEQUENCE HKYGAHIFHT NDKYIWDYVN DLVEFNRFTN SPLAIYKDKL FNLPFNMNTF DATA SEQUENCE HQMWGVKDPQ EAQNIINAQK KKYGDKVPEN LEEQAISLVG EDLYQALIKG DATA SEQUENCE YTEKQWGRSA KELPAFIIKR IPVRFTFDNN YFSDRYQGIP VGGYTKLIEK DATA SEQUENCE MLEGVDVKLG IDFLKDKDSL ASKAHRIIYT GPIDQYFDYR FGALEYRSLK DATA SEQUENCE FETERHEFPN FQGNAVINFT DANVPYTRII EHKHFDYVET KHTVVTKEYP DATA SEQUENCE LEWKVGDEPY YPVNDNKNME LFKKYRELAS REDKVIFGGR LAEYKYYDMH DATA SEQUENCE QVISAALYQV KNIMSTD 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 0.000 176.184 176.300 -0.193 0.000 1.140 1 M CA 0.000 55.200 55.300 -0.168 0.000 0.988 1 M CB 0.000 32.525 32.600 -0.125 0.000 1.302 2 Y N 2.923 123.164 120.300 -0.098 0.000 2.301 2 Y HA 0.274 4.956 4.550 0.220 0.000 0.328 2 Y C 1.209 177.071 175.900 -0.064 0.000 1.242 2 Y CA 0.137 58.211 58.100 -0.044 0.000 1.323 2 Y CB 0.701 39.151 38.460 -0.016 0.000 1.266 2 Y HN 0.670 nan 8.280 nan 0.000 0.527 3 D N 0.774 121.290 120.400 0.194 0.000 2.137 3 D HA -0.096 4.676 4.640 0.220 0.000 0.202 3 D C -0.652 175.451 176.300 -0.328 0.000 0.970 3 D CA 1.591 55.607 54.000 0.027 0.000 0.837 3 D CB 0.162 41.019 40.800 0.095 0.000 0.981 3 D HN 0.401 nan 8.370 nan 0.000 0.475 4 Y N -0.469 119.926 120.300 0.159 0.000 2.457 4 Y HA 0.453 5.137 4.550 0.222 0.000 0.343 4 Y C -0.226 175.669 175.900 -0.009 0.000 0.994 4 Y CA -0.673 57.471 58.100 0.072 0.000 1.031 4 Y CB 2.274 40.763 38.460 0.048 0.000 1.246 4 Y HN -0.300 nan 8.280 nan 0.000 0.449 5 I N 4.867 125.486 120.570 0.083 0.000 2.389 5 I HA 0.411 4.713 4.170 0.220 0.000 0.288 5 I C -0.885 175.197 176.117 -0.057 0.000 0.999 5 I CA -0.567 60.695 61.300 -0.063 0.000 1.129 5 I CB 1.137 39.088 38.000 -0.082 0.000 1.288 5 I HN 0.503 nan 8.210 nan 0.000 0.444 6 I N 7.311 127.830 120.570 -0.085 0.000 2.330 6 I HA 0.251 4.553 4.170 0.220 0.000 0.289 6 I C -0.321 175.703 176.117 -0.155 0.000 1.001 6 I CA -0.783 60.462 61.300 -0.091 0.000 1.193 6 I CB 1.686 39.657 38.000 -0.047 0.000 1.345 6 I HN 0.156 nan 8.210 nan 0.000 0.461 7 V N 5.998 125.773 119.914 -0.232 0.000 2.353 7 V HA 0.673 4.925 4.120 0.220 0.000 0.264 7 V C 0.573 176.526 176.094 -0.236 0.000 1.049 7 V CA -0.289 61.846 62.300 -0.275 0.000 0.896 7 V CB 0.266 31.833 31.823 -0.426 0.000 1.025 7 V HN 1.068 nan 8.190 nan 0.000 0.475 8 G N 3.905 112.605 108.800 -0.165 0.000 3.233 8 G HA2 -0.043 4.049 3.960 0.220 0.000 0.686 8 G HA3 -0.043 4.049 3.960 0.220 0.000 0.686 8 G C -0.092 174.757 174.900 -0.086 0.000 1.153 8 G CA -0.308 44.706 45.100 -0.144 0.000 0.853 8 G HN 1.255 nan 8.290 nan 0.000 0.582 9 S N 1.323 116.979 115.700 -0.073 0.000 2.506 9 S HA 0.620 5.222 4.470 0.220 0.000 0.245 9 S C 1.239 175.836 174.600 -0.004 0.000 1.088 9 S CA 0.580 58.758 58.200 -0.036 0.000 1.099 9 S CB 0.742 63.919 63.200 -0.039 0.000 0.805 9 S HN 1.800 nan 8.310 nan 0.000 0.461 10 G N 0.877 109.677 108.800 -0.001 0.000 2.508 10 G HA2 0.475 4.567 3.960 0.220 0.000 0.278 10 G HA3 0.475 4.567 3.960 0.220 0.000 0.278 10 G C 0.785 175.720 174.900 0.058 0.000 1.389 10 G CA -0.886 44.231 45.100 0.028 0.000 1.050 10 G HN 0.361 nan 8.290 nan 0.000 0.522 11 L N -1.325 119.943 121.223 0.075 0.000 2.042 11 L HA -0.110 4.362 4.340 0.220 0.000 0.210 11 L C 2.579 179.482 176.870 0.055 0.000 1.076 11 L CA 1.242 56.128 54.840 0.076 0.000 0.749 11 L CB -0.338 41.775 42.059 0.090 0.000 0.893 11 L HN 0.534 nan 8.230 nan 0.000 0.432 12 F N 0.426 120.367 119.950 -0.015 0.000 2.075 12 F HA -0.177 4.483 4.527 0.222 0.000 0.297 12 F C 2.277 178.054 175.800 -0.037 0.000 1.113 12 F CA 1.805 59.789 58.000 -0.027 0.000 1.218 12 F CB -0.479 38.510 39.000 -0.019 0.000 0.984 12 F HN -0.002 nan 8.300 nan 0.000 0.472 13 G N -0.851 108.064 108.800 0.192 0.000 2.403 13 G HA2 -0.152 3.940 3.960 0.220 0.000 0.216 13 G HA3 -0.152 3.940 3.960 0.220 0.000 0.216 13 G C 1.757 176.656 174.900 -0.003 0.000 1.154 13 G CA 0.614 45.765 45.100 0.084 0.000 0.784 13 G HN 0.561 nan 8.290 nan 0.000 0.538 14 A N 0.129 122.950 122.820 0.002 0.000 1.930 14 A HA 0.123 4.575 4.320 0.220 0.000 0.217 14 A C 2.566 180.140 177.584 -0.017 0.000 1.175 14 A CA 1.679 53.714 52.037 -0.004 0.000 0.627 14 A CB -0.501 18.510 19.000 0.019 0.000 0.815 14 A HN 0.231 nan 8.150 nan 0.000 0.443 15 V N -0.954 118.933 119.914 -0.046 0.000 2.379 15 V HA -0.276 3.976 4.120 0.220 0.000 0.245 15 V C 2.631 178.660 176.094 -0.108 0.000 1.044 15 V CA 1.933 64.203 62.300 -0.051 0.000 1.036 15 V CB -0.919 30.821 31.823 -0.138 0.000 0.664 15 V HN 0.710 nan 8.190 nan 0.000 0.453 16 C N 0.314 119.501 119.300 -0.189 0.000 2.413 16 C HA -0.130 4.462 4.460 0.220 0.000 0.277 16 C C 3.069 177.986 174.990 -0.122 0.000 1.265 16 C CA 0.873 59.780 59.018 -0.184 0.000 1.752 16 C CB -1.367 26.272 27.740 -0.169 0.000 1.998 16 C HN 0.633 nan 8.230 nan 0.000 0.489 17 A N 0.848 123.623 122.820 -0.076 0.000 1.898 17 A HA -0.200 4.252 4.320 0.220 0.000 0.216 17 A C 1.935 179.502 177.584 -0.029 0.000 1.181 17 A CA 2.149 54.158 52.037 -0.047 0.000 0.620 17 A CB -0.757 18.226 19.000 -0.028 0.000 0.819 17 A HN 0.620 nan 8.150 nan 0.000 0.442 18 N N -0.379 118.311 118.700 -0.017 0.000 2.166 18 N HA -0.140 4.732 4.740 0.220 0.000 0.186 18 N C 1.616 177.134 175.510 0.013 0.000 1.019 18 N CA 1.657 54.708 53.050 0.002 0.000 0.856 18 N CB -0.088 38.414 38.487 0.025 0.000 0.993 18 N HN 0.403 nan 8.380 nan 0.000 0.426 19 E N 0.100 120.304 120.200 0.007 0.000 2.060 19 E HA 0.023 4.505 4.350 0.220 0.000 0.189 19 E C 2.141 178.721 176.600 -0.032 0.000 0.974 19 E CA 0.371 56.772 56.400 0.001 0.000 0.808 19 E CB -0.390 29.294 29.700 -0.027 0.000 0.768 19 E HN 0.402 nan 8.360 nan 0.000 0.453 20 L N 1.511 122.690 121.223 -0.073 0.000 2.083 20 L HA -0.173 4.299 4.340 0.220 0.000 0.209 20 L C 2.462 179.328 176.870 -0.008 0.000 1.083 20 L CA 1.468 56.263 54.840 -0.076 0.000 0.752 20 L CB -0.475 41.488 42.059 -0.160 0.000 0.899 20 L HN 0.157 nan 8.230 nan 0.000 0.433 21 K N 0.251 120.652 120.400 0.002 0.000 2.362 21 K HA -0.165 4.287 4.320 0.220 0.000 0.200 21 K C 1.706 178.317 176.600 0.018 0.000 1.046 21 K CA 1.192 57.492 56.287 0.022 0.000 0.952 21 K CB -0.115 32.396 32.500 0.018 0.000 0.753 21 K HN 0.250 nan 8.250 nan 0.000 0.466 22 K N 0.634 121.040 120.400 0.010 0.000 2.361 22 K HA 0.163 4.615 4.320 0.220 0.000 0.196 22 K C 1.198 177.807 176.600 0.015 0.000 1.039 22 K CA 0.212 56.505 56.287 0.012 0.000 1.001 22 K CB 0.251 32.758 32.500 0.012 0.000 0.795 22 K HN 0.136 nan 8.250 nan 0.000 0.495 23 L N 1.078 122.310 121.223 0.015 0.000 2.653 23 L HA 0.103 4.575 4.340 0.220 0.000 0.232 23 L C 0.067 176.958 176.870 0.035 0.000 1.169 23 L CA -0.232 54.620 54.840 0.020 0.000 0.951 23 L CB -0.578 41.488 42.059 0.012 0.000 1.181 23 L HN 0.271 nan 8.230 nan 0.000 0.460 24 N N 0.858 119.580 118.700 0.037 0.000 2.747 24 N HA -0.174 4.698 4.740 0.220 0.000 0.249 24 N C -0.394 175.159 175.510 0.071 0.000 1.107 24 N CA 0.728 53.805 53.050 0.045 0.000 0.707 24 N CB -0.456 38.051 38.487 0.034 0.000 1.054 24 N HN 0.087 nan 8.380 nan 0.000 0.555 25 K N 0.929 121.388 120.400 0.098 0.000 2.172 25 K HA 0.196 4.648 4.320 0.220 0.000 0.276 25 K C 0.322 177.028 176.600 0.178 0.000 1.013 25 K CA -0.478 55.908 56.287 0.165 0.000 0.913 25 K CB 1.218 33.865 32.500 0.244 0.000 1.055 25 K HN 0.240 nan 8.250 nan 0.000 0.461 26 K N 2.176 122.689 120.400 0.189 0.000 2.349 26 K HA 0.199 4.651 4.320 0.220 0.000 0.288 26 K C -0.794 176.037 176.600 0.384 0.000 1.058 26 K CA -0.289 56.125 56.287 0.211 0.000 0.953 26 K CB 0.505 33.055 32.500 0.083 0.000 0.997 26 K HN 0.216 nan 8.250 nan 0.000 0.477 27 V N 5.508 125.646 119.914 0.373 0.000 2.735 27 V HA 0.460 4.712 4.120 0.220 0.000 0.310 27 V C -1.096 175.018 176.094 0.033 0.000 1.061 27 V CA -1.094 61.359 62.300 0.256 0.000 0.913 27 V CB 1.641 33.546 31.823 0.136 0.000 1.005 27 V HN 0.663 nan 8.190 nan 0.000 0.428 28 L N 5.056 126.093 121.223 -0.311 0.000 2.381 28 L HA 0.774 5.246 4.340 0.220 0.000 0.274 28 L C -0.857 175.858 176.870 -0.258 0.000 0.988 28 L CA -0.148 54.379 54.840 -0.521 0.000 0.824 28 L CB 2.048 43.400 42.059 -1.179 0.000 1.263 28 L HN 0.436 nan 8.230 nan 0.000 0.410 29 V N 6.441 126.255 119.914 -0.166 0.000 2.398 29 V HA 0.508 4.760 4.120 0.220 0.000 0.286 29 V C 0.025 176.055 176.094 -0.108 0.000 1.026 29 V CA -0.380 61.851 62.300 -0.114 0.000 0.868 29 V CB 1.524 33.304 31.823 -0.072 0.000 0.982 29 V HN 0.618 nan 8.190 nan 0.000 0.443 30 I N 4.028 124.536 120.570 -0.103 0.000 2.389 30 I HA 0.512 4.814 4.170 0.220 0.000 0.288 30 I C -0.527 175.546 176.117 -0.073 0.000 0.999 30 I CA -0.423 60.834 61.300 -0.072 0.000 1.129 30 I CB 1.977 39.955 38.000 -0.036 0.000 1.288 30 I HN 0.643 nan 8.210 nan 0.000 0.444 31 E N 6.120 126.277 120.200 -0.071 0.000 2.234 31 E HA 0.269 4.751 4.350 0.220 0.000 0.266 31 E C 0.202 176.748 176.600 -0.090 0.000 0.877 31 E CA -0.768 55.575 56.400 -0.095 0.000 0.758 31 E CB 1.482 31.112 29.700 -0.117 0.000 1.170 31 E HN 0.550 nan 8.360 nan 0.000 0.415 32 K N 3.109 123.454 120.400 -0.091 0.000 2.228 32 K HA 0.165 4.617 4.320 0.220 0.000 0.202 32 K C 0.559 177.087 176.600 -0.121 0.000 1.051 32 K CA 0.152 56.393 56.287 -0.076 0.000 0.960 32 K CB 0.197 32.668 32.500 -0.048 0.000 0.743 32 K HN 0.156 nan 8.250 nan 0.000 0.458 33 R N 2.064 122.442 120.500 -0.203 0.000 2.652 33 R HA 0.055 4.527 4.340 0.220 0.000 0.271 33 R C 0.893 177.027 176.300 -0.276 0.000 1.129 33 R CA -0.217 55.704 56.100 -0.298 0.000 1.200 33 R CB -0.039 29.912 30.300 -0.582 0.000 1.146 33 R HN 0.431 nan 8.270 nan 0.000 0.581 34 N N 0.453 118.995 118.700 -0.263 0.000 2.314 34 N HA -0.068 4.804 4.740 0.220 0.000 0.200 34 N C -0.510 174.923 175.510 -0.129 0.000 1.135 34 N CA 0.073 53.038 53.050 -0.140 0.000 0.835 34 N CB -0.223 38.234 38.487 -0.050 0.000 0.989 34 N HN 0.652 nan 8.380 nan 0.000 0.478 35 H N -1.637 117.314 119.070 -0.198 0.000 3.017 35 H HA 0.572 5.260 4.556 0.221 0.000 0.346 35 H C -0.074 175.111 175.328 -0.238 0.000 1.286 35 H CA -1.238 54.641 56.048 -0.282 0.000 1.120 35 H CB 0.641 29.996 29.762 -0.678 0.000 1.860 35 H HN -0.011 nan 8.280 nan 0.000 0.542 36 I N -1.832 118.764 120.570 0.044 0.000 3.502 36 I HA 0.743 5.045 4.170 0.220 0.000 0.302 36 I C 1.125 177.374 176.117 0.220 0.000 1.170 36 I CA -0.464 60.873 61.300 0.063 0.000 0.953 36 I CB 1.049 39.087 38.000 0.064 0.000 1.475 36 I HN 1.071 nan 8.210 nan 0.000 0.657 37 G N 0.274 109.163 108.800 0.148 0.000 2.234 37 G HA2 -0.013 4.079 3.960 0.220 0.000 0.235 37 G HA3 -0.013 4.079 3.960 0.220 0.000 0.235 37 G C 0.942 175.923 174.900 0.135 0.000 0.997 37 G CA 0.179 45.387 45.100 0.179 0.000 0.623 37 G HN 2.172 nan 8.290 nan 0.000 0.514 38 G N 0.478 109.340 108.800 0.104 0.000 2.574 38 G HA2 -0.295 3.797 3.960 0.220 0.000 0.282 38 G HA3 -0.295 3.797 3.960 0.220 0.000 0.282 38 G C 0.690 175.616 174.900 0.042 0.000 1.257 38 G CA 1.131 46.241 45.100 0.016 0.000 0.956 38 G HN 1.631 nan 8.290 nan 0.000 0.560 39 N N 0.788 119.469 118.700 -0.033 0.000 2.430 39 N HA 0.170 5.042 4.740 0.220 0.000 0.186 39 N C 2.252 177.715 175.510 -0.079 0.000 1.032 39 N CA 2.329 55.393 53.050 0.023 0.000 0.893 39 N CB -0.340 38.230 38.487 0.140 0.000 0.957 39 N HN 1.089 nan 8.380 nan 0.000 0.442 40 A N -1.147 121.541 122.820 -0.219 0.000 2.238 40 A HA 0.046 4.498 4.320 0.220 0.000 0.210 40 A C 0.207 177.606 177.584 -0.308 0.000 1.179 40 A CA -0.410 51.256 52.037 -0.618 0.000 0.827 40 A CB -0.648 18.060 19.000 -0.486 0.000 0.856 40 A HN 0.461 nan 8.150 nan 0.000 0.488 41 Y N 2.835 123.067 120.300 -0.112 0.000 2.895 41 Y HA 0.192 4.876 4.550 0.223 0.000 0.334 41 Y C 0.697 176.481 175.900 -0.194 0.000 1.261 41 Y CA 0.826 58.876 58.100 -0.083 0.000 1.560 41 Y CB 0.210 38.661 38.460 -0.015 0.000 1.253 41 Y HN 0.265 nan 8.280 nan 0.000 0.582 42 T N 3.684 117.708 114.554 -0.883 0.000 2.908 42 T HA 0.559 5.041 4.350 0.220 0.000 0.290 42 T C -1.036 173.038 174.700 -1.042 0.000 1.034 42 T CA -1.126 60.510 62.100 -0.774 0.000 1.010 42 T CB 2.139 70.765 68.868 -0.403 0.000 1.068 42 T HN 0.732 nan 8.240 nan 0.000 0.481 43 E N 0.742 120.528 120.200 -0.688 0.000 2.275 43 E HA 0.337 4.819 4.350 0.220 0.000 0.270 43 E C -1.718 174.710 176.600 -0.287 0.000 0.882 43 E CA -0.651 55.456 56.400 -0.488 0.000 0.758 43 E CB 1.937 31.388 29.700 -0.415 0.000 1.195 43 E HN 0.797 nan 8.360 nan 0.000 0.419 44 D N 2.585 122.865 120.400 -0.199 0.000 2.308 44 D HA 0.131 4.903 4.640 0.220 0.000 0.251 44 D C -1.300 174.933 176.300 -0.112 0.000 1.127 44 D CA -0.164 53.752 54.000 -0.139 0.000 0.876 44 D CB 0.869 41.604 40.800 -0.107 0.000 1.176 44 D HN 0.340 nan 8.370 nan 0.000 0.446 45 C N 5.706 124.952 119.300 -0.090 0.000 2.521 45 C HA 0.349 4.941 4.460 0.220 0.000 0.291 45 C C 0.002 174.998 174.990 0.011 0.000 1.074 45 C CA -0.392 58.592 59.018 -0.056 0.000 1.495 45 C CB -1.292 26.415 27.740 -0.056 0.000 1.862 45 C HN 0.857 nan 8.230 nan 0.000 0.418 46 E N 3.248 123.426 120.200 -0.036 0.000 2.269 46 E HA -0.245 4.237 4.350 0.220 0.000 0.223 46 E C 1.189 177.813 176.600 0.040 0.000 1.244 46 E CA 1.211 57.593 56.400 -0.031 0.000 0.713 46 E CB -1.196 28.415 29.700 -0.148 0.000 1.178 46 E HN 1.648 nan 8.360 nan 0.000 0.370 47 G N -0.581 108.216 108.800 -0.005 0.000 2.232 47 G HA2 -0.291 3.801 3.960 0.220 0.000 0.226 47 G HA3 -0.291 3.801 3.960 0.220 0.000 0.226 47 G C 0.316 175.189 174.900 -0.045 0.000 0.996 47 G CA 0.076 45.163 45.100 -0.022 0.000 0.626 47 G HN 0.329 nan 8.290 nan 0.000 0.509 48 I N 1.497 122.044 120.570 -0.038 0.000 2.321 48 I HA 0.397 4.699 4.170 0.220 0.000 0.291 48 I C 0.344 176.412 176.117 -0.081 0.000 0.998 48 I CA -0.829 60.426 61.300 -0.075 0.000 1.227 48 I CB 1.606 39.536 38.000 -0.117 0.000 1.368 48 I HN 0.013 nan 8.210 nan 0.000 0.466 49 Q N 6.355 126.119 119.800 -0.060 0.000 2.307 49 Q HA 0.420 4.892 4.340 0.220 0.000 0.259 49 Q C -0.850 175.144 176.000 -0.008 0.000 0.998 49 Q CA 0.231 55.992 55.803 -0.070 0.000 0.923 49 Q CB 0.720 29.421 28.738 -0.061 0.000 1.196 49 Q HN 0.509 nan 8.270 nan 0.000 0.416 50 I N 3.957 124.431 120.570 -0.161 0.000 2.336 50 I HA 0.177 4.479 4.170 0.220 0.000 0.292 50 I C 0.041 176.074 176.117 -0.140 0.000 0.991 50 I CA -0.557 60.540 61.300 -0.338 0.000 1.227 50 I CB 0.984 38.597 38.000 -0.645 0.000 1.366 50 I HN 0.567 nan 8.210 nan 0.000 0.466 51 H N 7.085 126.152 119.070 -0.005 0.000 3.118 51 H HA 0.121 4.806 4.556 0.215 0.000 0.266 51 H C 0.583 175.791 175.328 -0.199 0.000 1.465 51 H CA -0.636 55.396 56.048 -0.026 0.000 1.460 51 H CB 0.675 30.515 29.762 0.130 0.000 1.661 51 H HN 0.471 nan 8.280 nan 0.000 0.516 52 K N 2.024 122.202 120.400 -0.369 0.000 2.160 52 K HA -0.178 4.274 4.320 0.220 0.000 0.206 52 K C 0.231 176.215 176.600 -1.028 0.000 1.047 52 K CA 1.391 57.255 56.287 -0.705 0.000 0.930 52 K CB 0.075 32.042 32.500 -0.889 0.000 0.720 52 K HN 0.638 nan 8.250 nan 0.000 0.450 53 Y N -0.071 120.045 120.300 -0.307 0.000 2.617 53 Y HA 0.386 5.066 4.550 0.218 0.000 0.328 53 Y C 0.593 176.344 175.900 -0.249 0.000 0.946 53 Y CA -0.305 57.584 58.100 -0.351 0.000 1.241 53 Y CB 0.917 39.483 38.460 0.177 0.000 1.226 53 Y HN 0.144 nan 8.280 nan 0.000 0.582 54 G N 0.527 109.092 108.800 -0.391 0.000 2.617 54 G HA2 0.189 4.281 3.960 0.220 0.000 0.686 54 G HA3 0.189 4.281 3.960 0.220 0.000 0.686 54 G C -0.542 174.569 174.900 0.352 0.000 1.214 54 G CA -0.881 44.292 45.100 0.120 0.000 0.796 54 G HN 0.592 nan 8.290 nan 0.000 0.654 55 A N 1.089 124.096 122.820 0.312 0.000 2.511 55 A HA 0.575 5.027 4.320 0.220 0.000 0.242 55 A C 0.132 177.876 177.584 0.267 0.000 1.069 55 A CA 0.621 52.859 52.037 0.335 0.000 0.763 55 A CB 0.118 19.363 19.000 0.410 0.000 1.001 55 A HN 1.304 nan 8.150 nan 0.000 0.498 56 H N 1.091 120.296 119.070 0.224 0.000 2.860 56 H HA 0.516 5.202 4.556 0.216 0.000 0.312 56 H C -1.121 174.330 175.328 0.205 0.000 0.995 56 H CA -0.261 55.847 56.048 0.101 0.000 1.311 56 H CB 0.933 30.527 29.762 -0.280 0.000 1.478 56 H HN 0.517 nan 8.280 nan 0.000 0.508 57 I N 3.256 124.055 120.570 0.383 0.000 2.378 57 I HA 0.166 4.468 4.170 0.220 0.000 0.291 57 I C -0.337 176.115 176.117 0.559 0.000 0.992 57 I CA -0.553 61.072 61.300 0.542 0.000 1.154 57 I CB 0.832 39.262 38.000 0.717 0.000 1.315 57 I HN 0.401 nan 8.210 nan 0.000 0.448 58 F N 7.082 127.370 119.950 0.562 0.000 2.456 58 F HA 0.398 5.068 4.527 0.239 0.000 0.358 58 F C 0.246 176.278 175.800 0.386 0.000 1.095 58 F CA 0.388 58.689 58.000 0.501 0.000 1.216 58 F CB 0.212 39.652 39.000 0.734 0.000 1.125 58 F HN 0.568 nan 8.300 nan 0.000 0.549 59 H N 2.507 121.341 119.070 -0.393 0.000 3.086 59 H HA 0.509 5.194 4.556 0.215 0.000 0.353 59 H C -1.614 173.368 175.328 -0.576 0.000 1.134 59 H CA -0.870 54.980 56.048 -0.330 0.000 1.248 59 H CB 1.523 30.924 29.762 -0.600 0.000 1.878 59 H HN 0.634 nan 8.280 nan 0.000 0.527 60 T N 1.123 115.450 114.554 -0.378 0.000 2.786 60 T HA 0.230 4.712 4.350 0.220 0.000 0.316 60 T C -0.578 174.061 174.700 -0.101 0.000 1.503 60 T CA -0.589 61.208 62.100 -0.504 0.000 1.019 60 T CB 1.514 70.255 68.868 -0.212 0.000 1.415 60 T HN 0.686 nan 8.240 nan 0.000 0.496 61 N N 1.043 119.703 118.700 -0.066 0.000 2.184 61 N HA 0.131 5.003 4.740 0.220 0.000 0.206 61 N C -0.727 174.903 175.510 0.201 0.000 1.151 61 N CA -0.046 53.036 53.050 0.053 0.000 0.878 61 N CB 0.564 39.051 38.487 0.001 0.000 1.014 61 N HN 0.577 nan 8.380 nan 0.000 0.512 62 D N 1.535 122.042 120.400 0.177 0.000 2.380 62 D HA 0.053 4.825 4.640 0.220 0.000 0.230 62 D C 1.047 177.446 176.300 0.165 0.000 1.154 62 D CA -0.058 54.054 54.000 0.186 0.000 0.859 62 D CB 1.145 42.047 40.800 0.169 0.000 1.045 62 D HN -0.027 nan 8.370 nan 0.000 0.495 63 K N 3.553 124.049 120.400 0.158 0.000 2.103 63 K HA -0.248 4.204 4.320 0.220 0.000 0.207 63 K C 1.491 178.109 176.600 0.031 0.000 1.048 63 K CA 0.982 57.237 56.287 -0.054 0.000 0.930 63 K CB -0.095 32.453 32.500 0.080 0.000 0.716 63 K HN 0.472 nan 8.250 nan 0.000 0.444 64 Y N 1.263 121.579 120.300 0.027 0.000 2.181 64 Y HA -0.164 4.526 4.550 0.232 0.000 0.288 64 Y C 1.722 177.654 175.900 0.054 0.000 1.146 64 Y CA 1.505 59.625 58.100 0.033 0.000 1.164 64 Y CB -0.084 38.392 38.460 0.026 0.000 0.982 64 Y HN 0.016 nan 8.280 nan 0.000 0.515 65 I N -0.904 119.669 120.570 0.005 0.000 2.353 65 I HA -0.295 4.007 4.170 0.220 0.000 0.248 65 I C 2.500 178.637 176.117 0.033 0.000 1.119 65 I CA 1.109 62.402 61.300 -0.013 0.000 1.417 65 I CB -0.551 37.539 38.000 0.149 0.000 1.078 65 I HN 0.507 nan 8.210 nan 0.000 0.421 66 W N 2.370 123.549 121.300 -0.202 0.000 2.381 66 W HA -0.214 4.561 4.660 0.191 0.000 0.301 66 W C 1.760 178.023 176.519 -0.428 0.000 1.205 66 W CA 1.410 58.542 57.345 -0.355 0.000 1.285 66 W CB -0.128 28.967 29.460 -0.609 0.000 1.133 66 W HN 0.180 nan 8.180 nan 0.000 0.521 67 D N -0.418 119.811 120.400 -0.284 0.000 2.178 67 D HA -0.195 4.577 4.640 0.220 0.000 0.202 67 D C 1.685 177.759 176.300 -0.376 0.000 0.974 67 D CA 1.272 55.066 54.000 -0.345 0.000 0.841 67 D CB -0.895 39.799 40.800 -0.177 0.000 0.953 67 D HN 0.221 nan 8.370 nan 0.000 0.478 68 Y N 1.841 121.825 120.300 -0.527 0.000 2.128 68 Y HA -0.276 4.405 4.550 0.217 0.000 0.284 68 Y C 2.263 177.924 175.900 -0.400 0.000 1.154 68 Y CA 1.929 59.735 58.100 -0.489 0.000 1.149 68 Y CB -0.291 37.845 38.460 -0.539 0.000 0.976 68 Y HN -0.062 nan 8.280 nan 0.000 0.505 69 V N -1.822 117.871 119.914 -0.369 0.000 2.488 69 V HA -0.180 4.072 4.120 0.220 0.000 0.246 69 V C 1.954 177.760 176.094 -0.480 0.000 1.046 69 V CA 2.054 64.087 62.300 -0.446 0.000 1.053 69 V CB -0.897 30.580 31.823 -0.576 0.000 0.679 69 V HN 0.421 nan 8.190 nan 0.000 0.458 70 N N 0.911 119.155 118.700 -0.760 0.000 2.289 70 N HA -0.174 4.698 4.740 0.220 0.000 0.184 70 N C 1.415 176.722 175.510 -0.339 0.000 1.016 70 N CA 1.730 54.421 53.050 -0.598 0.000 0.872 70 N CB -0.277 37.685 38.487 -0.874 0.000 0.973 70 N HN 0.563 nan 8.380 nan 0.000 0.433 71 D N 0.621 120.814 120.400 -0.345 0.000 2.310 71 D HA -0.014 4.758 4.640 0.220 0.000 0.212 71 D C 1.934 178.094 176.300 -0.233 0.000 0.965 71 D CA 0.375 54.220 54.000 -0.258 0.000 0.879 71 D CB 0.249 40.892 40.800 -0.263 0.000 0.921 71 D HN 0.323 nan 8.370 nan 0.000 0.510 72 L N -0.682 120.389 121.223 -0.254 0.000 2.286 72 L HA 0.121 4.593 4.340 0.220 0.000 0.203 72 L C 0.456 177.235 176.870 -0.151 0.000 1.068 72 L CA 0.375 55.090 54.840 -0.207 0.000 0.811 72 L CB 0.530 42.446 42.059 -0.239 0.000 0.989 72 L HN -0.253 nan 8.230 nan 0.000 0.467 73 V N -0.070 119.768 119.914 -0.127 0.000 2.808 73 V HA 0.149 4.401 4.120 0.220 0.000 0.308 73 V C -0.682 175.379 176.094 -0.054 0.000 1.099 73 V CA -1.046 61.180 62.300 -0.123 0.000 0.920 73 V CB 2.062 33.765 31.823 -0.200 0.000 1.014 73 V HN 0.285 nan 8.190 nan 0.000 0.425 74 E N 3.173 123.329 120.200 -0.072 0.000 2.373 74 E HA 0.452 4.934 4.350 0.220 0.000 0.267 74 E C -1.476 175.139 176.600 0.025 0.000 1.032 74 E CA -0.276 56.120 56.400 -0.006 0.000 0.889 74 E CB 0.828 30.516 29.700 -0.019 0.000 0.984 74 E HN 0.365 nan 8.360 nan 0.000 0.425 75 F N 2.431 122.249 119.950 -0.219 0.000 2.432 75 F HA 0.237 4.790 4.527 0.042 0.000 0.329 75 F C 0.718 176.552 175.800 0.057 0.000 1.076 75 F CA -0.952 56.970 58.000 -0.131 0.000 1.018 75 F CB 1.208 40.058 39.000 -0.250 0.000 1.201 75 F HN 0.636 nan 8.300 nan 0.000 0.489 76 N N 1.002 119.866 118.700 0.273 0.000 2.495 76 N HA 0.261 5.133 4.740 0.220 0.000 0.294 76 N C -0.225 175.528 175.510 0.405 0.000 1.276 76 N CA -0.654 52.566 53.050 0.282 0.000 0.973 76 N CB 0.432 39.060 38.487 0.234 0.000 1.143 76 N HN 0.595 nan 8.380 nan 0.000 0.589 77 R N -0.861 119.845 120.500 0.342 0.000 3.039 77 R HA 0.229 4.701 4.340 0.220 0.000 0.336 77 R C -0.695 175.799 176.300 0.324 0.000 1.258 77 R CA -0.622 55.673 56.100 0.326 0.000 1.125 77 R CB -0.721 29.709 30.300 0.218 0.000 1.427 77 R HN 0.497 nan 8.270 nan 0.000 0.588 78 F N 0.909 121.026 119.950 0.278 0.000 2.529 78 F HA 0.105 4.752 4.527 0.199 0.000 0.365 78 F C -0.340 175.630 175.800 0.283 0.000 1.102 78 F CA 0.871 59.036 58.000 0.275 0.000 1.271 78 F CB 0.983 40.185 39.000 0.336 0.000 1.120 78 F HN -0.088 nan 8.300 nan 0.000 0.579 79 T N 6.750 120.938 114.554 -0.610 0.000 2.786 79 T HA 0.150 4.632 4.350 0.220 0.000 0.283 79 T C -0.333 173.920 174.700 -0.744 0.000 0.992 79 T CA -0.752 61.120 62.100 -0.379 0.000 0.954 79 T CB 0.453 69.195 68.868 -0.209 0.000 0.934 79 T HN 0.646 nan 8.240 nan 0.000 0.440 80 N N 2.458 121.060 118.700 -0.163 0.000 2.416 80 N HA 0.107 4.979 4.740 0.220 0.000 0.265 80 N C -0.607 174.821 175.510 -0.136 0.000 1.195 80 N CA -0.047 53.007 53.050 0.007 0.000 0.943 80 N CB 0.310 38.950 38.487 0.255 0.000 1.115 80 N HN 0.353 nan 8.380 nan 0.000 0.481 81 S N 4.419 120.021 115.700 -0.163 0.000 2.112 81 S HA 0.291 4.893 4.470 0.220 0.000 0.151 81 S C -2.537 171.973 174.600 -0.151 0.000 1.723 81 S CA -0.873 57.236 58.200 -0.152 0.000 1.263 81 S CB 1.316 64.424 63.200 -0.153 0.000 1.194 81 S HN 0.573 nan 8.310 nan 0.000 0.419 82 P HA 0.158 nan 4.420 nan 0.000 0.268 82 P C -0.598 176.593 177.300 -0.181 0.000 1.208 82 P CA -0.156 62.813 63.100 -0.217 0.000 0.777 82 P CB 0.549 32.023 31.700 -0.376 0.000 0.875 83 L N 0.991 122.116 121.223 -0.163 0.000 2.334 83 L HA 0.769 5.241 4.340 0.220 0.000 0.270 83 L C 0.146 176.906 176.870 -0.182 0.000 1.018 83 L CA -1.050 53.697 54.840 -0.155 0.000 0.811 83 L CB 1.716 43.688 42.059 -0.145 0.000 1.271 83 L HN 0.316 nan 8.230 nan 0.000 0.443 84 A N 2.773 125.514 122.820 -0.132 0.000 2.335 84 A HA 0.725 5.177 4.320 0.220 0.000 0.304 84 A C -0.873 176.688 177.584 -0.038 0.000 1.118 84 A CA -0.362 51.603 52.037 -0.119 0.000 0.757 84 A CB 0.773 19.716 19.000 -0.095 0.000 1.188 84 A HN 0.606 nan 8.150 nan 0.000 0.460 85 I N 2.600 123.052 120.570 -0.198 0.000 2.339 85 I HA 0.271 4.573 4.170 0.220 0.000 0.290 85 I C -1.247 174.925 176.117 0.091 0.000 0.994 85 I CA -0.454 60.759 61.300 -0.145 0.000 1.191 85 I CB 1.372 39.101 38.000 -0.451 0.000 1.343 85 I HN 0.721 nan 8.210 nan 0.000 0.458 86 Y N 8.352 128.695 120.300 0.071 0.000 2.426 86 Y HA 0.401 5.082 4.550 0.220 0.000 0.325 86 Y C 0.243 176.199 175.900 0.094 0.000 0.989 86 Y CA -0.801 57.367 58.100 0.112 0.000 1.284 86 Y CB 0.183 38.751 38.460 0.180 0.000 1.104 86 Y HN 0.616 nan 8.280 nan 0.000 0.481 87 K N 1.130 121.336 120.400 -0.324 0.000 2.679 87 K HA -0.254 4.198 4.320 0.220 0.000 0.152 87 K C 0.402 176.930 176.600 -0.121 0.000 1.072 87 K CA 2.332 58.441 56.287 -0.296 0.000 0.373 87 K CB -1.142 31.077 32.500 -0.468 0.000 0.710 87 K HN 0.821 nan 8.250 nan 0.000 0.730 88 D N 0.971 121.302 120.400 -0.115 0.000 2.368 88 D HA 0.067 4.839 4.640 0.220 0.000 0.218 88 D C -0.455 175.783 176.300 -0.102 0.000 1.112 88 D CA 0.122 54.074 54.000 -0.080 0.000 0.834 88 D CB 0.214 40.972 40.800 -0.070 0.000 0.953 88 D HN 0.115 nan 8.370 nan 0.000 0.505 89 K N 0.837 121.177 120.400 -0.100 0.000 2.207 89 K HA 0.486 4.938 4.320 0.220 0.000 0.255 89 K C -0.611 175.797 176.600 -0.320 0.000 0.941 89 K CA -0.864 55.274 56.287 -0.249 0.000 0.825 89 K CB 2.852 35.206 32.500 -0.243 0.000 1.119 89 K HN 0.104 nan 8.250 nan 0.000 0.430 90 L N 2.898 123.824 121.223 -0.494 0.000 2.322 90 L HA 0.575 5.047 4.340 0.220 0.000 0.281 90 L C -1.455 175.073 176.870 -0.571 0.000 1.014 90 L CA -0.622 53.998 54.840 -0.367 0.000 0.815 90 L CB 0.650 42.565 42.059 -0.240 0.000 1.247 90 L HN 0.434 nan 8.230 nan 0.000 0.421 91 F N 1.947 121.822 119.950 -0.125 0.000 2.603 91 F HA 0.454 5.112 4.527 0.219 0.000 0.317 91 F C -0.156 175.541 175.800 -0.171 0.000 1.066 91 F CA -0.803 57.114 58.000 -0.140 0.000 0.941 91 F CB 1.816 40.728 39.000 -0.148 0.000 1.291 91 F HN 0.392 nan 8.300 nan 0.000 0.472 92 N N 0.959 119.679 118.700 0.033 0.000 2.498 92 N HA 0.575 5.447 4.740 0.220 0.000 0.287 92 N C -1.448 173.952 175.510 -0.182 0.000 1.097 92 N CA -0.446 52.552 53.050 -0.087 0.000 0.973 92 N CB 0.976 39.407 38.487 -0.094 0.000 1.153 92 N HN 0.236 nan 8.380 nan 0.000 0.472 93 L N 3.009 124.099 121.223 -0.223 0.000 2.322 93 L HA 0.641 5.113 4.340 0.220 0.000 0.269 93 L C -1.883 174.846 176.870 -0.235 0.000 1.012 93 L CA -2.226 52.414 54.840 -0.332 0.000 0.815 93 L CB 1.310 43.199 42.059 -0.283 0.000 1.295 93 L HN 0.484 nan 8.230 nan 0.000 0.438 94 P HA 0.138 nan 4.420 nan 0.000 0.318 94 P C -0.650 176.279 177.300 -0.618 0.000 1.309 94 P CA -0.321 62.467 63.100 -0.519 0.000 0.736 94 P CB 0.402 31.825 31.700 -0.461 0.000 1.440 95 F N 0.607 120.413 119.950 -0.240 0.000 2.468 95 F HA 0.194 4.854 4.527 0.222 0.000 0.356 95 F C 1.260 176.744 175.800 -0.527 0.000 1.167 95 F CA 0.237 58.066 58.000 -0.285 0.000 1.135 95 F CB -0.959 38.017 39.000 -0.040 0.000 1.197 95 F HN 0.347 nan 8.300 nan 0.000 0.569 96 N N 0.846 119.060 118.700 -0.810 0.000 3.157 96 N HA 0.354 5.226 4.740 0.220 0.000 0.291 96 N C 0.558 175.222 175.510 -1.410 0.000 1.515 96 N CA -0.851 51.648 53.050 -0.920 0.000 0.807 96 N CB 0.722 38.922 38.487 -0.480 0.000 1.672 96 N HN 0.069 nan 8.380 nan 0.000 0.592 97 M N 0.222 119.247 119.600 -0.959 0.000 2.195 97 M HA -0.112 4.500 4.480 0.220 0.000 0.260 97 M C 0.981 176.851 176.300 -0.716 0.000 1.066 97 M CA 1.329 56.047 55.300 -0.970 0.000 1.089 97 M CB -1.592 29.896 32.600 -1.853 0.000 1.377 97 M HN 0.579 nan 8.290 nan 0.000 0.411 98 N N -0.028 118.395 118.700 -0.462 0.000 2.120 98 N HA -0.102 4.770 4.740 0.220 0.000 0.188 98 N C 1.623 177.104 175.510 -0.048 0.000 1.024 98 N CA 1.978 55.013 53.050 -0.025 0.000 0.852 98 N CB -0.419 38.075 38.487 0.012 0.000 1.003 98 N HN 0.413 nan 8.380 nan 0.000 0.424 99 T N 1.030 115.418 114.554 -0.276 0.000 2.708 99 T HA -0.057 4.425 4.350 0.220 0.000 0.266 99 T C 1.919 176.612 174.700 -0.012 0.000 1.037 99 T CA 1.052 63.050 62.100 -0.170 0.000 1.146 99 T CB -0.623 68.045 68.868 -0.333 0.000 0.865 99 T HN 0.266 nan 8.240 nan 0.000 0.435 100 F N 0.703 120.664 119.950 0.020 0.000 2.171 100 F HA -0.078 4.582 4.527 0.222 0.000 0.300 100 F C 2.694 178.624 175.800 0.216 0.000 1.090 100 F CA 1.011 59.081 58.000 0.116 0.000 1.293 100 F CB -0.497 38.705 39.000 0.337 0.000 1.013 100 F HN 0.229 nan 8.300 nan 0.000 0.486 101 H N 0.748 119.975 119.070 0.261 0.000 2.387 101 H HA -0.135 4.553 4.556 0.220 0.000 0.299 101 H C 2.031 177.462 175.328 0.172 0.000 1.090 101 H CA 1.922 58.121 56.048 0.252 0.000 1.332 101 H CB -0.208 29.722 29.762 0.279 0.000 1.386 101 H HN 0.264 nan 8.280 nan 0.000 0.516 102 Q N -1.107 118.714 119.800 0.035 0.000 2.119 102 Q HA -0.101 4.371 4.340 0.220 0.000 0.201 102 Q C 2.220 178.204 176.000 -0.026 0.000 0.972 102 Q CA 1.522 57.281 55.803 -0.073 0.000 0.847 102 Q CB -0.041 28.698 28.738 0.002 0.000 0.903 102 Q HN 0.425 nan 8.270 nan 0.000 0.433 103 M N -0.964 118.626 119.600 -0.017 0.000 2.193 103 M HA -0.089 4.523 4.480 0.220 0.000 0.265 103 M C 0.493 176.606 176.300 -0.312 0.000 1.071 103 M CA 1.518 56.656 55.300 -0.269 0.000 1.140 103 M CB 0.299 32.331 32.600 -0.946 0.000 1.369 103 M HN 0.236 nan 8.290 nan 0.000 0.423 104 W N -1.423 119.960 121.300 0.138 0.000 2.555 104 W HA 0.524 5.316 4.660 0.220 0.000 0.324 104 W C 1.186 177.747 176.519 0.070 0.000 0.973 104 W CA 0.457 57.859 57.345 0.097 0.000 1.481 104 W CB -0.521 29.001 29.460 0.102 0.000 1.064 104 W HN 0.425 nan 8.180 nan 0.000 0.543 105 G N 1.428 110.350 108.800 0.204 0.000 2.179 105 G HA2 -0.293 3.799 3.960 0.220 0.000 0.260 105 G HA3 -0.293 3.799 3.960 0.220 0.000 0.260 105 G C 0.058 175.172 174.900 0.357 0.000 0.977 105 G CA 0.338 45.514 45.100 0.127 0.000 0.641 105 G HN 0.112 nan 8.290 nan 0.000 0.533 106 V N 0.269 120.440 119.914 0.429 0.000 2.715 106 V HA 0.591 4.843 4.120 0.220 0.000 0.299 106 V C 1.190 177.564 176.094 0.468 0.000 1.054 106 V CA 1.202 63.738 62.300 0.394 0.000 1.077 106 V CB 1.253 33.289 31.823 0.355 0.000 0.972 106 V HN 0.376 nan 8.190 nan 0.000 0.484 107 K N 2.811 123.421 120.400 0.349 0.000 2.474 107 K HA 0.221 4.673 4.320 0.220 0.000 0.204 107 K C -0.115 176.686 176.600 0.335 0.000 1.220 107 K CA -0.114 56.392 56.287 0.364 0.000 0.966 107 K CB 0.500 33.126 32.500 0.210 0.000 1.049 107 K HN 0.764 nan 8.250 nan 0.000 0.554 108 D N 1.901 122.440 120.400 0.231 0.000 2.277 108 D HA 0.094 4.866 4.640 0.220 0.000 0.249 108 D C -1.934 174.467 176.300 0.169 0.000 1.134 108 D CA -2.230 51.875 54.000 0.175 0.000 0.863 108 D CB 1.692 42.556 40.800 0.105 0.000 1.143 108 D HN -0.231 nan 8.370 nan 0.000 0.458 109 P HA -0.207 nan 4.420 nan 0.000 0.215 109 P C 1.083 178.380 177.300 -0.006 0.000 1.157 109 P CA 1.036 64.236 63.100 0.166 0.000 0.874 109 P CB 0.206 32.007 31.700 0.168 0.000 0.790 110 Q N 0.163 119.935 119.800 -0.046 0.000 2.084 110 Q HA -0.206 4.266 4.340 0.220 0.000 0.202 110 Q C 2.143 178.062 176.000 -0.135 0.000 0.978 110 Q CA 1.805 57.528 55.803 -0.133 0.000 0.844 110 Q CB -0.974 27.715 28.738 -0.082 0.000 0.898 110 Q HN 0.272 nan 8.270 nan 0.000 0.426 111 E N -0.962 119.204 120.200 -0.056 0.000 2.058 111 E HA -0.213 4.269 4.350 0.220 0.000 0.194 111 E C 1.760 178.301 176.600 -0.097 0.000 0.997 111 E CA 1.178 57.544 56.400 -0.058 0.000 0.801 111 E CB -0.259 29.446 29.700 0.009 0.000 0.746 111 E HN 0.434 nan 8.360 nan 0.000 0.450 112 A N 0.847 123.660 122.820 -0.011 0.000 1.908 112 A HA -0.297 4.155 4.320 0.220 0.000 0.218 112 A C 2.123 179.607 177.584 -0.167 0.000 1.181 112 A CA 1.937 53.976 52.037 0.003 0.000 0.627 112 A CB -0.691 18.501 19.000 0.321 0.000 0.818 112 A HN 0.442 nan 8.150 nan 0.000 0.445 113 Q N -0.424 119.192 119.800 -0.306 0.000 2.119 113 Q HA -0.191 4.281 4.340 0.220 0.000 0.201 113 Q C 1.692 177.499 176.000 -0.321 0.000 0.972 113 Q CA 1.558 57.051 55.803 -0.517 0.000 0.847 113 Q CB -0.157 28.007 28.738 -0.956 0.000 0.903 113 Q HN 0.665 nan 8.270 nan 0.000 0.433 114 N N 0.713 119.250 118.700 -0.271 0.000 2.120 114 N HA -0.152 4.720 4.740 0.220 0.000 0.188 114 N C 1.858 177.216 175.510 -0.253 0.000 1.024 114 N CA 1.367 54.284 53.050 -0.221 0.000 0.852 114 N CB -0.290 38.090 38.487 -0.178 0.000 1.003 114 N HN 0.343 nan 8.380 nan 0.000 0.424 115 I N 1.191 121.554 120.570 -0.345 0.000 2.127 115 I HA -0.260 4.042 4.170 0.220 0.000 0.241 115 I C 2.152 177.995 176.117 -0.457 0.000 1.075 115 I CA 1.069 62.064 61.300 -0.509 0.000 1.334 115 I CB -0.307 37.150 38.000 -0.904 0.000 1.040 115 I HN 0.041 nan 8.210 nan 0.000 0.405 116 I N 0.875 121.200 120.570 -0.408 0.000 2.163 116 I HA -0.335 3.967 4.170 0.220 0.000 0.243 116 I C 2.216 178.243 176.117 -0.151 0.000 1.085 116 I CA 1.464 62.628 61.300 -0.228 0.000 1.347 116 I CB -0.582 37.329 38.000 -0.148 0.000 1.044 116 I HN 0.332 nan 8.210 nan 0.000 0.408 117 N N 0.994 119.603 118.700 -0.152 0.000 2.223 117 N HA -0.127 4.745 4.740 0.220 0.000 0.185 117 N C 1.751 177.204 175.510 -0.096 0.000 1.016 117 N CA 1.518 54.502 53.050 -0.110 0.000 0.863 117 N CB -0.289 38.127 38.487 -0.118 0.000 0.983 117 N HN 0.383 nan 8.380 nan 0.000 0.429 118 A N 0.749 123.492 122.820 -0.128 0.000 2.067 118 A HA -0.052 4.400 4.320 0.220 0.000 0.217 118 A C 2.018 179.564 177.584 -0.063 0.000 1.156 118 A CA 0.700 52.675 52.037 -0.103 0.000 0.683 118 A CB -0.176 18.743 19.000 -0.134 0.000 0.808 118 A HN 0.293 nan 8.150 nan 0.000 0.455 119 Q N -0.200 119.567 119.800 -0.054 0.000 2.311 119 Q HA -0.055 4.417 4.340 0.220 0.000 0.203 119 Q C 1.176 177.262 176.000 0.143 0.000 0.954 119 Q CA 1.030 56.855 55.803 0.037 0.000 0.885 119 Q CB -0.114 28.654 28.738 0.050 0.000 0.963 119 Q HN 0.624 nan 8.270 nan 0.000 0.471 120 K N 1.207 121.655 120.400 0.080 0.000 2.555 120 K HA -0.069 4.383 4.320 0.220 0.000 0.193 120 K C 1.908 178.604 176.600 0.160 0.000 1.032 120 K CA 0.401 56.776 56.287 0.147 0.000 1.004 120 K CB 0.097 32.606 32.500 0.016 0.000 0.804 120 K HN 0.057 nan 8.250 nan 0.000 0.496 121 K N 2.242 122.677 120.400 0.060 0.000 2.057 121 K HA -0.159 4.293 4.320 0.220 0.000 0.206 121 K C 1.275 177.822 176.600 -0.088 0.000 1.050 121 K CA 1.508 57.785 56.287 -0.017 0.000 0.935 121 K CB -0.023 32.450 32.500 -0.046 0.000 0.715 121 K HN 0.036 nan 8.250 nan 0.000 0.439 122 K N -0.009 120.262 120.400 -0.215 0.000 2.113 122 K HA -0.163 4.289 4.320 0.220 0.000 0.208 122 K C 2.165 178.460 176.600 -0.508 0.000 1.047 122 K CA 1.945 57.965 56.287 -0.445 0.000 0.928 122 K CB -0.384 31.662 32.500 -0.756 0.000 0.716 122 K HN 0.278 nan 8.250 nan 0.000 0.446 123 Y N 0.478 120.743 120.300 -0.058 0.000 2.516 123 Y HA 0.035 4.717 4.550 0.221 0.000 0.291 123 Y C 1.582 177.445 175.900 -0.061 0.000 1.131 123 Y CA 0.471 58.532 58.100 -0.066 0.000 1.281 123 Y CB -0.357 38.049 38.460 -0.089 0.000 1.013 123 Y HN 0.254 nan 8.280 nan 0.000 0.554 124 G N 1.067 109.890 108.800 0.038 0.000 2.642 124 G HA2 -0.241 3.851 3.960 0.220 0.000 0.231 124 G HA3 -0.241 3.851 3.960 0.220 0.000 0.231 124 G C -0.759 174.153 174.900 0.021 0.000 1.338 124 G CA -0.093 45.013 45.100 0.011 0.000 0.883 124 G HN 0.349 nan 8.290 nan 0.000 0.570 125 D N 0.025 120.426 120.400 0.002 0.000 2.891 125 D HA 0.279 5.051 4.640 0.220 0.000 0.332 125 D C 0.742 177.036 176.300 -0.010 0.000 1.369 125 D CA -0.045 53.951 54.000 -0.006 0.000 0.827 125 D CB 0.022 40.815 40.800 -0.011 0.000 1.141 125 D HN 0.971 nan 8.370 nan 0.000 0.464 126 K N -0.619 119.775 120.400 -0.010 0.000 2.107 126 K HA 0.435 4.887 4.320 0.220 0.000 0.251 126 K C 0.045 176.633 176.600 -0.020 0.000 1.012 126 K CA -0.796 55.483 56.287 -0.013 0.000 0.920 126 K CB 1.182 33.675 32.500 -0.013 0.000 1.033 126 K HN -0.204 nan 8.250 nan 0.000 0.478 127 V N 2.793 122.697 119.914 -0.016 0.000 2.529 127 V HA 0.060 4.312 4.120 0.220 0.000 0.292 127 V C -2.049 174.024 176.094 -0.036 0.000 1.028 127 V CA -1.230 61.061 62.300 -0.015 0.000 1.074 127 V CB 0.125 31.948 31.823 0.000 0.000 0.958 127 V HN 0.763 nan 8.190 nan 0.000 0.481 128 P HA 0.139 nan 4.420 nan 0.000 0.267 128 P C 0.250 177.487 177.300 -0.107 0.000 1.205 128 P CA 0.198 63.231 63.100 -0.112 0.000 0.765 128 P CB 0.438 32.035 31.700 -0.171 0.000 0.828 129 E N 1.505 121.641 120.200 -0.107 0.000 2.562 129 E HA 0.086 4.568 4.350 0.220 0.000 0.214 129 E C 0.029 176.559 176.600 -0.118 0.000 0.979 129 E CA -0.109 56.240 56.400 -0.086 0.000 1.002 129 E CB 0.193 29.862 29.700 -0.052 0.000 1.048 129 E HN 0.544 nan 8.360 nan 0.000 0.488 130 N N -1.010 117.592 118.700 -0.163 0.000 2.732 130 N HA 0.101 4.973 4.740 0.220 0.000 0.259 130 N C 0.139 175.509 175.510 -0.233 0.000 1.402 130 N CA -0.784 52.161 53.050 -0.174 0.000 0.829 130 N CB 0.667 39.081 38.487 -0.122 0.000 1.495 130 N HN -0.173 nan 8.380 nan 0.000 0.511 131 L N -0.095 120.995 121.223 -0.221 0.000 2.012 131 L HA -0.133 4.339 4.340 0.220 0.000 0.210 131 L C 1.942 178.695 176.870 -0.196 0.000 1.073 131 L CA 2.302 57.011 54.840 -0.218 0.000 0.748 131 L CB -0.478 41.474 42.059 -0.178 0.000 0.891 131 L HN 0.979 nan 8.230 nan 0.000 0.431 132 E N -0.050 120.046 120.200 -0.173 0.000 2.058 132 E HA -0.283 4.199 4.350 0.220 0.000 0.194 132 E C 1.901 178.194 176.600 -0.511 0.000 0.997 132 E CA 1.855 58.049 56.400 -0.345 0.000 0.801 132 E CB -0.019 29.537 29.700 -0.240 0.000 0.746 132 E HN 0.566 nan 8.360 nan 0.000 0.450 133 E N -0.191 119.799 120.200 -0.350 0.000 2.072 133 E HA -0.238 4.244 4.350 0.220 0.000 0.191 133 E C 2.143 178.548 176.600 -0.324 0.000 0.985 133 E CA 1.182 57.385 56.400 -0.329 0.000 0.801 133 E CB -0.060 29.512 29.700 -0.213 0.000 0.750 133 E HN 0.188 nan 8.360 nan 0.000 0.452 134 Q N 1.041 120.652 119.800 -0.315 0.000 2.079 134 Q HA -0.119 4.353 4.340 0.220 0.000 0.200 134 Q C 1.946 177.777 176.000 -0.283 0.000 0.974 134 Q CA 1.908 57.520 55.803 -0.317 0.000 0.840 134 Q CB -0.330 28.139 28.738 -0.448 0.000 0.898 134 Q HN 0.218 nan 8.270 nan 0.000 0.430 135 A N 0.251 122.899 122.820 -0.287 0.000 1.902 135 A HA -0.116 4.336 4.320 0.220 0.000 0.217 135 A C 2.151 179.548 177.584 -0.312 0.000 1.181 135 A CA 1.528 53.426 52.037 -0.232 0.000 0.623 135 A CB -0.726 18.235 19.000 -0.065 0.000 0.818 135 A HN 0.491 nan 8.150 nan 0.000 0.443 136 I N 0.703 120.986 120.570 -0.478 0.000 2.394 136 I HA -0.208 4.094 4.170 0.220 0.000 0.251 136 I C 2.720 178.630 176.117 -0.344 0.000 1.136 136 I CA 1.396 62.392 61.300 -0.505 0.000 1.425 136 I CB -0.187 37.313 38.000 -0.832 0.000 1.079 136 I HN 0.505 nan 8.210 nan 0.000 0.425 137 S N 0.624 116.152 115.700 -0.286 0.000 2.447 137 S HA -0.083 4.519 4.470 0.220 0.000 0.233 137 S C 1.757 176.272 174.600 -0.141 0.000 1.006 137 S CA 0.785 58.876 58.200 -0.182 0.000 0.957 137 S CB -0.193 62.918 63.200 -0.148 0.000 0.773 137 S HN 0.280 nan 8.310 nan 0.000 0.507 138 L N 1.008 122.129 121.223 -0.170 0.000 2.316 138 L HA 0.331 4.803 4.340 0.220 0.000 0.207 138 L C 2.148 178.915 176.870 -0.173 0.000 1.070 138 L CA 0.924 55.679 54.840 -0.141 0.000 0.820 138 L CB 0.168 42.140 42.059 -0.145 0.000 0.992 138 L HN 0.491 nan 8.230 nan 0.000 0.466 139 V N -4.477 115.289 119.914 -0.246 0.000 3.432 139 V HA 0.765 5.017 4.120 0.220 0.000 0.298 139 V C 0.774 176.786 176.094 -0.136 0.000 1.464 139 V CA 0.113 62.257 62.300 -0.260 0.000 1.046 139 V CB -0.297 31.185 31.823 -0.568 0.000 0.887 139 V HN 0.377 nan 8.190 nan 0.000 0.441 140 G N 1.335 110.052 108.800 -0.138 0.000 2.757 140 G HA2 -0.234 3.858 3.960 0.220 0.000 0.638 140 G HA3 -0.234 3.858 3.960 0.220 0.000 0.638 140 G C 0.356 175.225 174.900 -0.050 0.000 1.344 140 G CA 0.428 45.486 45.100 -0.070 0.000 0.855 140 G HN 0.615 nan 8.290 nan 0.000 0.537 141 E N -0.747 119.475 120.200 0.035 0.000 2.028 141 E HA -0.111 4.371 4.350 0.220 0.000 0.190 141 E C 1.797 178.478 176.600 0.134 0.000 0.984 141 E CA 1.471 57.928 56.400 0.094 0.000 0.800 141 E CB -0.123 29.701 29.700 0.207 0.000 0.758 141 E HN 0.462 nan 8.360 nan 0.000 0.448 142 D N 0.944 121.444 120.400 0.167 0.000 2.092 142 D HA -0.175 4.597 4.640 0.220 0.000 0.193 142 D C 2.192 178.460 176.300 -0.053 0.000 0.994 142 D CA 1.097 55.165 54.000 0.112 0.000 0.828 142 D CB -0.332 40.628 40.800 0.267 0.000 0.963 142 D HN 0.253 nan 8.370 nan 0.000 0.450 143 L N -0.356 120.839 121.223 -0.047 0.000 2.083 143 L HA -0.198 4.274 4.340 0.220 0.000 0.209 143 L C 2.458 179.234 176.870 -0.157 0.000 1.083 143 L CA 0.963 55.702 54.840 -0.169 0.000 0.752 143 L CB -0.486 41.482 42.059 -0.152 0.000 0.899 143 L HN 0.089 nan 8.230 nan 0.000 0.433 144 Y N 0.595 120.770 120.300 -0.208 0.000 2.145 144 Y HA -0.261 4.420 4.550 0.220 0.000 0.286 144 Y C 2.776 178.572 175.900 -0.174 0.000 1.145 144 Y CA 1.507 59.492 58.100 -0.192 0.000 1.148 144 Y CB -0.166 38.177 38.460 -0.196 0.000 0.981 144 Y HN 0.117 nan 8.280 nan 0.000 0.507 145 Q N 0.261 119.903 119.800 -0.263 0.000 2.050 145 Q HA -0.157 4.315 4.340 0.220 0.000 0.202 145 Q C 2.533 178.203 176.000 -0.550 0.000 0.980 145 Q CA 1.733 57.328 55.803 -0.346 0.000 0.840 145 Q CB -0.853 27.823 28.738 -0.103 0.000 0.898 145 Q HN 0.632 nan 8.270 nan 0.000 0.424 146 A N -0.087 122.367 122.820 -0.610 0.000 1.898 146 A HA 0.001 4.453 4.320 0.220 0.000 0.214 146 A C 1.951 179.039 177.584 -0.826 0.000 1.183 146 A CA 0.877 52.278 52.037 -1.061 0.000 0.622 146 A CB -0.158 18.396 19.000 -0.742 0.000 0.824 146 A HN 0.308 nan 8.150 nan 0.000 0.444 147 L N -1.722 119.208 121.223 -0.488 0.000 2.701 147 L HA 0.339 4.811 4.340 0.220 0.000 0.238 147 L C 1.673 178.460 176.870 -0.138 0.000 1.106 147 L CA 0.092 54.763 54.840 -0.282 0.000 0.898 147 L CB 0.216 42.159 42.059 -0.193 0.000 1.188 147 L HN 0.275 nan 8.230 nan 0.000 0.508 148 I N -0.637 119.822 120.570 -0.186 0.000 3.345 148 I HA -0.027 4.275 4.170 0.220 0.000 0.258 148 I C 2.298 178.319 176.117 -0.159 0.000 1.134 148 I CA 0.270 61.518 61.300 -0.087 0.000 1.457 148 I CB 0.139 38.137 38.000 -0.003 0.000 1.425 148 I HN 0.020 nan 8.210 nan 0.000 0.461 149 K N 1.631 121.691 120.400 -0.568 0.000 1.988 149 K HA -0.214 4.238 4.320 0.220 0.000 0.221 149 K C 2.032 178.559 176.600 -0.122 0.000 1.053 149 K CA 2.347 58.354 56.287 -0.466 0.000 0.959 149 K CB -0.645 31.398 32.500 -0.762 0.000 0.728 149 K HN 0.355 nan 8.250 nan 0.000 0.447 150 G N -0.385 108.368 108.800 -0.080 0.000 2.440 150 G HA2 -0.316 3.776 3.960 0.220 0.000 0.218 150 G HA3 -0.316 3.776 3.960 0.220 0.000 0.218 150 G C 1.412 176.365 174.900 0.088 0.000 1.154 150 G CA 1.186 46.310 45.100 0.040 0.000 0.767 150 G HN 0.492 nan 8.290 nan 0.000 0.552 151 Y N 1.841 122.145 120.300 0.006 0.000 2.089 151 Y HA -0.169 4.513 4.550 0.220 0.000 0.282 151 Y C 3.183 179.128 175.900 0.074 0.000 1.139 151 Y CA 2.380 60.506 58.100 0.043 0.000 1.123 151 Y CB -0.547 37.933 38.460 0.033 0.000 0.980 151 Y HN 0.198 nan 8.280 nan 0.000 0.493 152 T N 0.447 115.116 114.554 0.191 0.000 2.759 152 T HA -0.193 4.289 4.350 0.220 0.000 0.269 152 T C 1.585 176.409 174.700 0.206 0.000 1.042 152 T CA 1.837 64.079 62.100 0.237 0.000 1.140 152 T CB -0.257 68.758 68.868 0.244 0.000 0.864 152 T HN 0.485 nan 8.240 nan 0.000 0.455 153 E N 0.728 120.997 120.200 0.115 0.000 2.150 153 E HA -0.060 4.422 4.350 0.220 0.000 0.193 153 E C 2.296 178.938 176.600 0.070 0.000 0.985 153 E CA 0.721 57.186 56.400 0.109 0.000 0.814 153 E CB -0.015 29.730 29.700 0.076 0.000 0.752 153 E HN 0.445 nan 8.360 nan 0.000 0.466 154 K N 0.894 121.290 120.400 -0.007 0.000 2.031 154 K HA -0.154 4.298 4.320 0.220 0.000 0.205 154 K C 2.426 178.965 176.600 -0.101 0.000 1.049 154 K CA 1.306 57.564 56.287 -0.048 0.000 0.939 154 K CB -0.049 32.397 32.500 -0.090 0.000 0.717 154 K HN 0.154 nan 8.250 nan 0.000 0.438 155 Q N -0.595 119.062 119.800 -0.240 0.000 2.167 155 Q HA -0.157 4.315 4.340 0.220 0.000 0.202 155 Q C 1.092 176.823 176.000 -0.448 0.000 0.970 155 Q CA 1.373 56.940 55.803 -0.393 0.000 0.855 155 Q CB -0.166 28.184 28.738 -0.646 0.000 0.911 155 Q HN 0.371 nan 8.270 nan 0.000 0.438 156 W N 0.351 121.648 121.300 -0.005 0.000 3.220 156 W HA 0.431 5.222 4.660 0.219 0.000 0.328 156 W C 0.983 177.541 176.519 0.065 0.000 1.205 156 W CA 0.083 57.457 57.345 0.047 0.000 1.773 156 W CB 0.539 30.013 29.460 0.023 0.000 1.086 156 W HN 0.315 nan 8.180 nan 0.000 0.622 157 G N 1.978 110.885 108.800 0.178 0.000 2.361 157 G HA2 -0.330 3.762 3.960 0.220 0.000 0.294 157 G HA3 -0.330 3.762 3.960 0.220 0.000 0.294 157 G C 0.152 175.150 174.900 0.163 0.000 1.004 157 G CA 0.393 45.578 45.100 0.142 0.000 0.870 157 G HN 0.321 nan 8.290 nan 0.000 0.510 158 R N -1.062 119.553 120.500 0.191 0.000 2.799 158 R HA 0.636 5.108 4.340 0.220 0.000 0.270 158 R C 0.203 176.577 176.300 0.123 0.000 1.010 158 R CA -0.186 56.005 56.100 0.152 0.000 0.916 158 R CB 1.205 31.605 30.300 0.165 0.000 1.228 158 R HN 0.439 nan 8.270 nan 0.000 0.469 159 S N 0.430 116.182 115.700 0.087 0.000 2.564 159 S HA 0.210 4.812 4.470 0.220 0.000 0.278 159 S C 1.130 175.765 174.600 0.058 0.000 1.333 159 S CA 0.061 58.305 58.200 0.073 0.000 1.048 159 S CB 1.541 64.776 63.200 0.059 0.000 0.900 159 S HN 0.732 nan 8.310 nan 0.000 0.505 160 A N 3.533 126.398 122.820 0.075 0.000 1.933 160 A HA -0.043 4.409 4.320 0.220 0.000 0.218 160 A C 2.031 179.619 177.584 0.005 0.000 1.175 160 A CA 1.797 53.872 52.037 0.063 0.000 0.628 160 A CB -0.832 18.270 19.000 0.171 0.000 0.814 160 A HN 0.853 nan 8.150 nan 0.000 0.444 161 K N 0.116 120.525 120.400 0.015 0.000 2.442 161 K HA -0.050 4.402 4.320 0.220 0.000 0.198 161 K C 1.430 178.014 176.600 -0.028 0.000 1.042 161 K CA 1.176 57.451 56.287 -0.019 0.000 0.958 161 K CB -0.017 32.485 32.500 0.003 0.000 0.766 161 K HN 0.505 nan 8.250 nan 0.000 0.474 162 E N -0.415 119.774 120.200 -0.018 0.000 2.415 162 E HA 0.087 4.569 4.350 0.220 0.000 0.197 162 E C 0.044 176.613 176.600 -0.052 0.000 1.007 162 E CA 0.062 56.450 56.400 -0.020 0.000 0.890 162 E CB 0.281 29.987 29.700 0.009 0.000 0.891 162 E HN 0.235 nan 8.360 nan 0.000 0.496 163 L N 2.136 123.304 121.223 -0.092 0.000 2.418 163 L HA 0.245 4.717 4.340 0.220 0.000 0.265 163 L C -2.219 174.539 176.870 -0.187 0.000 1.143 163 L CA -1.972 52.763 54.840 -0.175 0.000 0.809 163 L CB 0.080 41.969 42.059 -0.283 0.000 1.124 163 L HN -0.239 nan 8.230 nan 0.000 0.456 164 P HA 0.017 nan 4.420 nan 0.000 0.269 164 P C 0.011 177.164 177.300 -0.244 0.000 1.209 164 P CA -0.080 62.916 63.100 -0.172 0.000 0.776 164 P CB 0.838 32.461 31.700 -0.129 0.000 0.876 165 A N 2.086 124.736 122.820 -0.284 0.000 1.948 165 A HA -0.181 4.271 4.320 0.220 0.000 0.220 165 A C 1.070 178.190 177.584 -0.773 0.000 1.177 165 A CA 1.767 53.468 52.037 -0.560 0.000 0.636 165 A CB -1.362 17.205 19.000 -0.721 0.000 0.815 165 A HN 0.585 nan 8.150 nan 0.000 0.449 166 F N -1.605 118.277 119.950 -0.113 0.000 2.850 166 F HA 0.328 4.987 4.527 0.219 0.000 0.306 166 F C 1.150 176.862 175.800 -0.146 0.000 1.162 166 F CA -0.533 57.405 58.000 -0.104 0.000 1.327 166 F CB 0.156 39.114 39.000 -0.069 0.000 0.953 166 F HN 0.154 nan 8.300 nan 0.000 0.507 167 I N 1.425 121.894 120.570 -0.167 0.000 2.614 167 I HA -0.065 4.237 4.170 0.220 0.000 0.258 167 I C 0.750 176.730 176.117 -0.229 0.000 1.189 167 I CA 1.152 62.254 61.300 -0.331 0.000 1.462 167 I CB -0.136 37.441 38.000 -0.706 0.000 1.092 167 I HN 0.130 nan 8.210 nan 0.000 0.442 168 I N -0.763 119.745 120.570 -0.105 0.000 2.545 168 I HA 0.349 4.651 4.170 0.220 0.000 0.292 168 I C -0.434 175.706 176.117 0.037 0.000 1.040 168 I CA -1.075 60.228 61.300 0.006 0.000 1.068 168 I CB 1.605 39.653 38.000 0.079 0.000 1.251 168 I HN -0.033 nan 8.210 nan 0.000 0.424 169 K N 4.966 125.378 120.400 0.020 0.000 2.447 169 K HA 0.161 4.613 4.320 0.220 0.000 0.281 169 K C -0.155 176.483 176.600 0.064 0.000 1.031 169 K CA -0.441 55.883 56.287 0.062 0.000 1.019 169 K CB 0.764 33.299 32.500 0.059 0.000 0.918 169 K HN 0.867 nan 8.250 nan 0.000 0.476 170 R N 3.595 124.146 120.500 0.085 0.000 2.543 170 R HA 0.218 4.690 4.340 0.220 0.000 0.277 170 R C 0.302 176.596 176.300 -0.009 0.000 1.074 170 R CA -0.482 55.653 56.100 0.058 0.000 1.076 170 R CB 0.309 30.661 30.300 0.087 0.000 0.993 170 R HN 0.811 nan 8.270 nan 0.000 0.459 171 I N -0.720 119.820 120.570 -0.051 0.000 2.918 171 I HA 0.596 4.898 4.170 0.220 0.000 0.316 171 I C -2.192 173.846 176.117 -0.131 0.000 1.001 171 I CA -3.370 57.787 61.300 -0.240 0.000 1.142 171 I CB 1.198 38.905 38.000 -0.487 0.000 1.356 171 I HN 0.465 nan 8.210 nan 0.000 0.524 172 P HA 0.156 nan 4.420 nan 0.000 0.266 172 P C -1.086 176.210 177.300 -0.005 0.000 1.195 172 P CA -0.037 62.990 63.100 -0.122 0.000 0.768 172 P CB 0.753 32.339 31.700 -0.189 0.000 0.838 173 V N 4.373 124.285 119.914 -0.004 0.000 2.419 173 V HA 0.442 4.694 4.120 0.220 0.000 0.287 173 V C 0.101 176.106 176.094 -0.149 0.000 1.017 173 V CA -0.430 61.873 62.300 0.006 0.000 0.844 173 V CB 0.998 32.824 31.823 0.005 0.000 1.011 173 V HN 0.608 nan 8.190 nan 0.000 0.429 174 R N 2.709 123.046 120.500 -0.271 0.000 2.808 174 R HA 0.685 5.157 4.340 0.220 0.000 0.272 174 R C -1.287 174.687 176.300 -0.543 0.000 0.995 174 R CA -0.814 55.092 56.100 -0.323 0.000 0.917 174 R CB 1.666 31.875 30.300 -0.151 0.000 1.217 174 R HN 0.288 nan 8.270 nan 0.000 0.471 175 F N 0.643 120.660 119.950 0.112 0.000 2.925 175 F HA 0.248 4.908 4.527 0.221 0.000 0.302 175 F C 0.045 175.852 175.800 0.012 0.000 1.189 175 F CA -0.344 57.724 58.000 0.114 0.000 1.346 175 F CB 1.009 40.077 39.000 0.113 0.000 0.954 175 F HN 0.631 nan 8.300 nan 0.000 0.506 176 T N -3.902 110.649 114.554 -0.004 0.000 2.916 176 T HA 0.550 5.032 4.350 0.220 0.000 0.292 176 T C -0.624 173.997 174.700 -0.132 0.000 1.064 176 T CA -0.713 61.400 62.100 0.023 0.000 1.011 176 T CB 1.551 70.458 68.868 0.065 0.000 1.152 176 T HN -0.112 nan 8.240 nan 0.000 0.510 177 F N 1.962 121.897 119.950 -0.024 0.000 2.405 177 F HA 0.515 5.173 4.527 0.218 0.000 0.358 177 F C 0.597 176.352 175.800 -0.076 0.000 1.151 177 F CA -0.150 57.811 58.000 -0.064 0.000 1.161 177 F CB 0.361 39.330 39.000 -0.053 0.000 1.245 177 F HN 0.605 nan 8.300 nan 0.000 0.545 178 D N 2.725 123.114 120.400 -0.020 0.000 2.419 178 D HA 0.104 4.876 4.640 0.220 0.000 0.219 178 D C -0.355 175.884 176.300 -0.102 0.000 1.349 178 D CA -0.400 53.575 54.000 -0.042 0.000 0.964 178 D CB 0.574 41.348 40.800 -0.044 0.000 1.463 178 D HN 0.244 nan 8.370 nan 0.000 0.573 179 N N 2.183 120.829 118.700 -0.091 0.000 2.362 179 N HA -0.018 4.854 4.740 0.220 0.000 0.204 179 N C 0.185 175.629 175.510 -0.110 0.000 1.166 179 N CA -0.118 52.861 53.050 -0.120 0.000 0.831 179 N CB -0.111 38.310 38.487 -0.109 0.000 1.008 179 N HN 0.334 nan 8.380 nan 0.000 0.472 180 N N 0.851 119.493 118.700 -0.096 0.000 2.431 180 N HA -0.093 4.779 4.740 0.220 0.000 0.265 180 N C 0.742 176.192 175.510 -0.101 0.000 1.184 180 N CA -0.010 52.995 53.050 -0.074 0.000 0.943 180 N CB 0.313 38.773 38.487 -0.045 0.000 1.080 180 N HN 0.119 nan 8.380 nan 0.000 0.477 181 Y N 4.140 124.249 120.300 -0.319 0.000 2.293 181 Y HA 0.061 4.741 4.550 0.217 0.000 0.291 181 Y C -0.135 175.392 175.900 -0.620 0.000 1.137 181 Y CA 1.319 59.093 58.100 -0.542 0.000 1.202 181 Y CB 0.136 38.133 38.460 -0.772 0.000 0.990 181 Y HN 0.452 nan 8.280 nan 0.000 0.537 182 F N -1.093 118.851 119.950 -0.009 0.000 2.480 182 F HA 0.246 4.905 4.527 0.221 0.000 0.329 182 F C 1.232 176.983 175.800 -0.081 0.000 1.091 182 F CA -0.446 57.485 58.000 -0.115 0.000 0.972 182 F CB 1.469 40.362 39.000 -0.178 0.000 1.150 182 F HN -0.228 nan 8.300 nan 0.000 0.467 183 S N -1.315 114.455 115.700 0.117 0.000 2.575 183 S HA 0.076 4.678 4.470 0.220 0.000 0.215 183 S C -0.155 174.458 174.600 0.021 0.000 0.966 183 S CA -0.460 57.764 58.200 0.039 0.000 0.911 183 S CB -0.836 62.372 63.200 0.014 0.000 0.780 183 S HN 0.566 nan 8.310 nan 0.000 0.514 184 D N 2.221 122.653 120.400 0.053 0.000 2.378 184 D HA 0.239 5.011 4.640 0.220 0.000 0.238 184 D C 1.145 177.351 176.300 -0.157 0.000 1.180 184 D CA -0.142 53.837 54.000 -0.035 0.000 0.895 184 D CB 0.460 41.259 40.800 -0.002 0.000 1.192 184 D HN 0.184 nan 8.370 nan 0.000 0.438 185 R N 0.318 120.623 120.500 -0.325 0.000 2.153 185 R HA 0.012 4.484 4.340 0.220 0.000 0.218 185 R C -0.562 175.200 176.300 -0.897 0.000 1.072 185 R CA 1.034 56.767 56.100 -0.612 0.000 0.990 185 R CB -0.054 29.744 30.300 -0.836 0.000 0.889 185 R HN 0.544 nan 8.270 nan 0.000 0.452 186 Y N -0.050 120.009 120.300 -0.402 0.000 2.409 186 Y HA 0.506 5.180 4.550 0.206 0.000 0.343 186 Y C -0.564 175.017 175.900 -0.530 0.000 0.973 186 Y CA -0.970 56.634 58.100 -0.828 0.000 1.064 186 Y CB 2.045 39.586 38.460 -1.532 0.000 1.207 186 Y HN 0.003 nan 8.280 nan 0.000 0.452 187 Q N 1.998 121.640 119.800 -0.263 0.000 2.403 187 Q HA 0.672 5.144 4.340 0.220 0.000 0.267 187 Q C -1.339 174.982 176.000 0.535 0.000 0.991 187 Q CA -0.522 55.427 55.803 0.243 0.000 0.906 187 Q CB 2.493 31.394 28.738 0.273 0.000 1.422 187 Q HN 0.997 nan 8.270 nan 0.000 0.400 188 G N 2.262 111.572 108.800 0.849 0.000 2.342 188 G HA2 0.417 4.509 3.960 0.220 0.000 0.297 188 G HA3 0.417 4.509 3.960 0.220 0.000 0.297 188 G C -1.858 173.540 174.900 0.831 0.000 1.313 188 G CA -0.589 45.032 45.100 0.868 0.000 0.830 188 G HN 0.419 nan 8.290 nan 0.000 0.506 189 I N 1.409 122.266 120.570 0.479 0.000 2.569 189 I HA 0.423 4.725 4.170 0.220 0.000 0.296 189 I C -2.281 173.486 176.117 -0.583 0.000 1.028 189 I CA -2.392 58.911 61.300 0.006 0.000 1.082 189 I CB 2.189 40.183 38.000 -0.009 0.000 1.264 189 I HN 0.205 nan 8.210 nan 0.000 0.429 190 P HA 0.094 nan 4.420 nan 0.000 0.276 190 P C -0.282 176.597 177.300 -0.701 0.000 1.243 190 P CA -0.129 62.089 63.100 -1.470 0.000 0.768 190 P CB 0.804 31.549 31.700 -1.593 0.000 0.856 191 V N 4.031 123.676 119.914 -0.448 0.000 2.485 191 V HA 0.282 4.534 4.120 0.220 0.000 0.287 191 V C 1.771 177.715 176.094 -0.250 0.000 1.022 191 V CA 1.755 63.912 62.300 -0.239 0.000 1.067 191 V CB -0.376 31.373 31.823 -0.123 0.000 0.967 191 V HN 1.040 nan 8.190 nan 0.000 0.479 192 G N 3.307 111.981 108.800 -0.211 0.000 2.195 192 G HA2 0.177 4.269 3.960 0.220 0.000 0.224 192 G HA3 0.177 4.269 3.960 0.220 0.000 0.224 192 G C 0.770 175.525 174.900 -0.240 0.000 0.990 192 G CA -0.090 44.895 45.100 -0.192 0.000 0.639 192 G HN 2.316 nan 8.290 nan 0.000 0.514 193 G N -1.901 106.691 108.800 -0.346 0.000 2.707 193 G HA2 0.082 4.174 3.960 0.220 0.000 0.686 193 G HA3 0.082 4.174 3.960 0.220 0.000 0.686 193 G C 0.133 174.750 174.900 -0.471 0.000 1.315 193 G CA 0.220 45.079 45.100 -0.402 0.000 0.832 193 G HN 0.909 nan 8.290 nan 0.000 0.573 194 Y N 0.156 120.262 120.300 -0.323 0.000 2.395 194 Y HA 0.015 4.709 4.550 0.239 0.000 0.293 194 Y C 3.289 179.088 175.900 -0.168 0.000 1.123 194 Y CA 1.951 59.901 58.100 -0.251 0.000 1.227 194 Y CB -0.081 38.231 38.460 -0.246 0.000 1.012 194 Y HN 0.616 nan 8.280 nan 0.000 0.552 195 T N 0.045 114.573 114.554 -0.043 0.000 2.746 195 T HA -0.219 4.263 4.350 0.220 0.000 0.267 195 T C 1.903 176.594 174.700 -0.016 0.000 1.039 195 T CA 1.566 63.670 62.100 0.006 0.000 1.142 195 T CB -0.156 68.687 68.868 -0.041 0.000 0.866 195 T HN 0.270 nan 8.240 nan 0.000 0.444 196 K N 0.570 120.919 120.400 -0.085 0.000 2.057 196 K HA -0.088 4.364 4.320 0.220 0.000 0.207 196 K C 2.292 178.839 176.600 -0.089 0.000 1.049 196 K CA 1.045 57.277 56.287 -0.093 0.000 0.931 196 K CB -0.301 32.116 32.500 -0.139 0.000 0.714 196 K HN 0.205 nan 8.250 nan 0.000 0.440 197 L N 1.476 122.634 121.223 -0.109 0.000 2.017 197 L HA -0.121 4.351 4.340 0.220 0.000 0.208 197 L C 1.969 178.819 176.870 -0.034 0.000 1.073 197 L CA 1.636 56.424 54.840 -0.087 0.000 0.745 197 L CB -0.277 41.732 42.059 -0.083 0.000 0.894 197 L HN 0.229 nan 8.230 nan 0.000 0.432 198 I N -0.672 119.904 120.570 0.011 0.000 2.493 198 I HA -0.233 4.069 4.170 0.220 0.000 0.254 198 I C 2.353 178.474 176.117 0.007 0.000 1.160 198 I CA 0.992 62.308 61.300 0.027 0.000 1.445 198 I CB -0.252 37.788 38.000 0.066 0.000 1.086 198 I HN 0.407 nan 8.210 nan 0.000 0.433 199 E N 0.692 120.891 120.200 -0.002 0.000 2.077 199 E HA -0.206 4.276 4.350 0.220 0.000 0.193 199 E C 2.085 178.668 176.600 -0.029 0.000 0.989 199 E CA 0.891 57.285 56.400 -0.009 0.000 0.800 199 E CB 0.179 29.871 29.700 -0.013 0.000 0.746 199 E HN 0.248 nan 8.360 nan 0.000 0.452 200 K N 0.179 120.548 120.400 -0.050 0.000 2.097 200 K HA -0.102 4.350 4.320 0.220 0.000 0.206 200 K C 2.018 178.577 176.600 -0.070 0.000 1.049 200 K CA 1.165 57.410 56.287 -0.070 0.000 0.933 200 K CB -0.261 32.178 32.500 -0.102 0.000 0.717 200 K HN 0.266 nan 8.250 nan 0.000 0.442 201 M N 0.244 119.808 119.600 -0.060 0.000 2.175 201 M HA -0.092 4.520 4.480 0.220 0.000 0.264 201 M C 1.871 178.154 176.300 -0.029 0.000 1.063 201 M CA 1.343 56.614 55.300 -0.049 0.000 1.119 201 M CB -0.176 32.412 32.600 -0.020 0.000 1.377 201 M HN -0.013 nan 8.290 nan 0.000 0.415 202 L N -0.636 120.575 121.223 -0.020 0.000 2.592 202 L HA 0.088 4.560 4.340 0.220 0.000 0.227 202 L C 0.737 177.600 176.870 -0.012 0.000 1.127 202 L CA -0.266 54.566 54.840 -0.012 0.000 0.884 202 L CB -0.320 41.736 42.059 -0.006 0.000 1.065 202 L HN 0.221 nan 8.230 nan 0.000 0.457 203 E N 0.906 121.095 120.200 -0.020 0.000 2.558 203 E HA 0.077 4.559 4.350 0.220 0.000 0.255 203 E C 1.080 177.674 176.600 -0.010 0.000 0.968 203 E CA 0.808 57.197 56.400 -0.018 0.000 0.939 203 E CB 0.261 29.943 29.700 -0.031 0.000 0.921 203 E HN 0.317 nan 8.360 nan 0.000 0.477 204 G N 2.656 111.454 108.800 -0.002 0.000 2.176 204 G HA2 -0.234 3.858 3.960 0.220 0.000 0.252 204 G HA3 -0.234 3.858 3.960 0.220 0.000 0.252 204 G C -0.213 174.698 174.900 0.019 0.000 1.024 204 G CA 0.204 45.308 45.100 0.007 0.000 0.755 204 G HN 0.446 nan 8.290 nan 0.000 0.507 205 V N 0.130 120.054 119.914 0.018 0.000 2.735 205 V HA 0.465 4.717 4.120 0.220 0.000 0.310 205 V C -0.390 175.721 176.094 0.028 0.000 1.061 205 V CA -1.216 61.101 62.300 0.028 0.000 0.913 205 V CB 2.003 33.833 31.823 0.012 0.000 1.005 205 V HN 0.207 nan 8.190 nan 0.000 0.428 206 D N 2.853 123.281 120.400 0.048 0.000 2.371 206 D HA 0.372 5.144 4.640 0.220 0.000 0.256 206 D C -0.477 175.811 176.300 -0.019 0.000 1.193 206 D CA 0.338 54.361 54.000 0.037 0.000 0.881 206 D CB 1.508 42.365 40.800 0.094 0.000 1.143 206 D HN 0.218 nan 8.370 nan 0.000 0.473 207 V N 3.582 123.486 119.914 -0.018 0.000 2.577 207 V HA 0.291 4.543 4.120 0.220 0.000 0.303 207 V C 0.063 176.138 176.094 -0.032 0.000 1.042 207 V CA -0.880 61.399 62.300 -0.035 0.000 0.872 207 V CB 2.020 33.828 31.823 -0.025 0.000 0.998 207 V HN 0.278 nan 8.190 nan 0.000 0.423 208 K N 5.317 125.690 120.400 -0.046 0.000 2.307 208 K HA 0.682 5.134 4.320 0.220 0.000 0.263 208 K C -0.998 175.576 176.600 -0.044 0.000 0.973 208 K CA -0.544 55.721 56.287 -0.036 0.000 0.846 208 K CB 2.143 34.624 32.500 -0.032 0.000 1.100 208 K HN 0.496 nan 8.250 nan 0.000 0.438 209 L N 0.293 121.491 121.223 -0.042 0.000 2.431 209 L HA 0.380 4.852 4.340 0.220 0.000 0.260 209 L C 1.285 178.124 176.870 -0.052 0.000 1.098 209 L CA -0.249 54.555 54.840 -0.059 0.000 0.800 209 L CB 0.893 42.916 42.059 -0.060 0.000 1.210 209 L HN 0.967 nan 8.230 nan 0.000 0.465 210 G N 1.591 110.350 108.800 -0.068 0.000 2.225 210 G HA2 -0.268 3.824 3.960 0.220 0.000 0.267 210 G HA3 -0.268 3.824 3.960 0.220 0.000 0.267 210 G C -0.239 174.639 174.900 -0.036 0.000 1.024 210 G CA 0.057 45.125 45.100 -0.053 0.000 0.784 210 G HN 0.395 nan 8.290 nan 0.000 0.507 211 I N 0.312 120.863 120.570 -0.032 0.000 2.447 211 I HA 0.272 4.574 4.170 0.220 0.000 0.287 211 I C -0.822 175.303 176.117 0.014 0.000 1.023 211 I CA -0.916 60.379 61.300 -0.008 0.000 1.083 211 I CB 1.862 39.862 38.000 0.001 0.000 1.245 211 I HN -0.015 nan 8.210 nan 0.000 0.434 212 D N 5.790 126.201 120.400 0.018 0.000 2.380 212 D HA 0.051 4.823 4.640 0.220 0.000 0.230 212 D C 0.727 177.079 176.300 0.086 0.000 1.154 212 D CA -0.215 53.813 54.000 0.047 0.000 0.859 212 D CB 0.794 41.604 40.800 0.017 0.000 1.045 212 D HN 0.436 nan 8.370 nan 0.000 0.495 213 F N 4.423 124.360 119.950 -0.021 0.000 2.120 213 F HA -0.204 4.456 4.527 0.221 0.000 0.300 213 F C 1.621 177.383 175.800 -0.062 0.000 1.095 213 F CA 1.430 59.417 58.000 -0.022 0.000 1.249 213 F CB -0.042 38.979 39.000 0.035 0.000 0.995 213 F HN 0.442 nan 8.300 nan 0.000 0.480 214 L N 0.005 121.201 121.223 -0.044 0.000 2.456 214 L HA -0.166 4.306 4.340 0.220 0.000 0.224 214 L C 1.909 178.624 176.870 -0.258 0.000 1.148 214 L CA 1.069 55.754 54.840 -0.258 0.000 0.825 214 L CB -0.631 41.367 42.059 -0.102 0.000 0.937 214 L HN 0.135 nan 8.230 nan 0.000 0.450 215 K N -0.751 119.545 120.400 -0.174 0.000 2.444 215 K HA -0.008 4.444 4.320 0.220 0.000 0.193 215 K C 0.056 176.550 176.600 -0.177 0.000 1.024 215 K CA 0.279 56.481 56.287 -0.141 0.000 1.077 215 K CB 0.300 32.753 32.500 -0.079 0.000 0.833 215 K HN 0.017 nan 8.250 nan 0.000 0.517 216 D N 0.135 120.374 120.400 -0.269 0.000 3.279 216 D HA 0.062 4.834 4.640 0.220 0.000 0.336 216 D C 0.453 176.503 176.300 -0.417 0.000 1.512 216 D CA -0.008 53.839 54.000 -0.255 0.000 0.754 216 D CB 0.274 40.980 40.800 -0.157 0.000 1.278 216 D HN -0.150 nan 8.370 nan 0.000 0.553 217 K N 0.148 120.187 120.400 -0.602 0.000 1.990 217 K HA -0.219 4.233 4.320 0.220 0.000 0.225 217 K C 0.933 177.227 176.600 -0.510 0.000 1.053 217 K CA 2.075 57.833 56.287 -0.882 0.000 0.982 217 K CB 0.187 32.247 32.500 -0.734 0.000 0.734 217 K HN 0.028 nan 8.250 nan 0.000 0.448 218 D N -0.065 120.149 120.400 -0.310 0.000 2.116 218 D HA -0.152 4.620 4.640 0.220 0.000 0.193 218 D C 2.040 178.272 176.300 -0.113 0.000 0.998 218 D CA 1.776 55.676 54.000 -0.167 0.000 0.836 218 D CB -0.424 40.301 40.800 -0.125 0.000 0.951 218 D HN 0.275 nan 8.370 nan 0.000 0.449 219 S N 0.449 116.076 115.700 -0.122 0.000 2.348 219 S HA -0.096 4.506 4.470 0.220 0.000 0.221 219 S C 2.297 176.872 174.600 -0.042 0.000 1.033 219 S CA 0.593 58.749 58.200 -0.073 0.000 1.010 219 S CB -0.514 62.642 63.200 -0.074 0.000 0.891 219 S HN 0.217 nan 8.310 nan 0.000 0.442 220 L N 1.317 122.507 121.223 -0.055 0.000 2.083 220 L HA -0.088 4.384 4.340 0.220 0.000 0.209 220 L C 2.853 179.797 176.870 0.123 0.000 1.083 220 L CA 1.141 56.010 54.840 0.048 0.000 0.752 220 L CB -0.676 41.446 42.059 0.105 0.000 0.899 220 L HN 0.389 nan 8.230 nan 0.000 0.433 221 A N -0.350 122.537 122.820 0.112 0.000 2.067 221 A HA -0.172 4.280 4.320 0.220 0.000 0.219 221 A C 2.411 180.032 177.584 0.063 0.000 1.158 221 A CA 1.652 53.781 52.037 0.154 0.000 0.661 221 A CB -0.500 18.583 19.000 0.138 0.000 0.801 221 A HN 0.527 nan 8.150 nan 0.000 0.452 222 S N -1.187 114.527 115.700 0.023 0.000 2.527 222 S HA 0.046 4.648 4.470 0.220 0.000 0.222 222 S C 1.328 175.918 174.600 -0.017 0.000 0.985 222 S CA 0.869 59.069 58.200 -0.001 0.000 0.921 222 S CB -0.059 63.136 63.200 -0.009 0.000 0.772 222 S HN 0.333 nan 8.310 nan 0.000 0.529 223 K N 1.708 122.113 120.400 0.009 0.000 2.487 223 K HA 0.510 4.962 4.320 0.220 0.000 0.192 223 K C 0.374 176.976 176.600 0.003 0.000 1.027 223 K CA 0.414 56.714 56.287 0.021 0.000 1.054 223 K CB 0.383 32.929 32.500 0.078 0.000 0.824 223 K HN 0.554 nan 8.250 nan 0.000 0.510 224 A N -1.042 121.745 122.820 -0.055 0.000 2.556 224 A HA 0.474 4.926 4.320 0.220 0.000 0.294 224 A C -0.179 177.281 177.584 -0.206 0.000 1.091 224 A CA -0.683 51.282 52.037 -0.120 0.000 0.704 224 A CB 0.691 19.684 19.000 -0.011 0.000 1.300 224 A HN 0.148 nan 8.150 nan 0.000 0.406 225 H N 0.489 119.513 119.070 -0.076 0.000 2.403 225 H HA 0.129 4.817 4.556 0.220 0.000 0.298 225 H C 0.105 175.354 175.328 -0.133 0.000 1.059 225 H CA 1.085 57.068 56.048 -0.110 0.000 1.363 225 H CB 0.329 29.995 29.762 -0.160 0.000 1.410 225 H HN 0.348 nan 8.280 nan 0.000 0.528 226 R N 0.494 120.918 120.500 -0.126 0.000 2.744 226 R HA 0.388 4.860 4.340 0.220 0.000 0.279 226 R C -0.545 175.766 176.300 0.019 0.000 0.977 226 R CA -0.805 55.249 56.100 -0.076 0.000 0.906 226 R CB 2.357 32.563 30.300 -0.156 0.000 1.197 226 R HN -0.033 nan 8.270 nan 0.000 0.463 227 I N 3.447 124.058 120.570 0.067 0.000 2.433 227 I HA 0.464 4.766 4.170 0.220 0.000 0.292 227 I C 0.191 176.323 176.117 0.024 0.000 1.001 227 I CA -0.707 60.607 61.300 0.024 0.000 1.119 227 I CB 1.699 39.683 38.000 -0.027 0.000 1.289 227 I HN 0.453 nan 8.210 nan 0.000 0.438 228 I N 6.474 127.047 120.570 0.004 0.000 2.354 228 I HA 0.209 4.511 4.170 0.220 0.000 0.286 228 I C -1.077 174.967 176.117 -0.123 0.000 1.007 228 I CA -0.777 60.521 61.300 -0.004 0.000 1.167 228 I CB 1.352 39.395 38.000 0.071 0.000 1.320 228 I HN 0.432 nan 8.210 nan 0.000 0.458 229 Y N 6.001 126.070 120.300 -0.385 0.000 2.335 229 Y HA 0.279 4.962 4.550 0.222 0.000 0.339 229 Y C 1.026 176.708 175.900 -0.362 0.000 0.987 229 Y CA -0.617 57.192 58.100 -0.486 0.000 1.140 229 Y CB 1.434 39.426 38.460 -0.780 0.000 1.173 229 Y HN 0.598 nan 8.280 nan 0.000 0.486 230 T N 1.550 115.613 114.554 -0.818 0.000 3.182 230 T HA 0.449 4.931 4.350 0.220 0.000 0.277 230 T C 0.597 174.867 174.700 -0.717 0.000 1.013 230 T CA 0.049 61.772 62.100 -0.629 0.000 0.900 230 T CB -0.443 68.238 68.868 -0.310 0.000 1.098 230 T HN 0.721 nan 8.240 nan 0.000 0.543 231 G N 1.837 109.807 108.800 -1.383 0.000 2.532 231 G HA2 0.622 4.714 3.960 0.220 0.000 0.291 231 G HA3 0.622 4.714 3.960 0.220 0.000 0.291 231 G C -2.943 171.793 174.900 -0.273 0.000 1.349 231 G CA -2.077 42.575 45.100 -0.746 0.000 1.038 231 G HN 0.136 nan 8.290 nan 0.000 0.518 232 P HA 0.088 nan 4.420 nan 0.000 0.267 232 P C 0.946 178.435 177.300 0.315 0.000 1.209 232 P CA -0.158 63.010 63.100 0.114 0.000 0.763 232 P CB 1.028 32.749 31.700 0.035 0.000 0.816 233 I N 3.212 123.972 120.570 0.317 0.000 2.315 233 I HA -0.219 4.083 4.170 0.220 0.000 0.248 233 I C 1.410 177.572 176.117 0.075 0.000 1.117 233 I CA 1.753 63.279 61.300 0.377 0.000 1.404 233 I CB 0.009 38.233 38.000 0.374 0.000 1.071 233 I HN 0.326 nan 8.210 nan 0.000 0.419 234 D N 0.080 120.318 120.400 -0.270 0.000 2.144 234 D HA -0.328 4.444 4.640 0.220 0.000 0.200 234 D C 2.025 177.926 176.300 -0.664 0.000 0.978 234 D CA 1.276 54.767 54.000 -0.849 0.000 0.833 234 D CB -0.761 39.641 40.800 -0.663 0.000 0.961 234 D HN 0.524 nan 8.370 nan 0.000 0.470 235 Q N -0.933 118.501 119.800 -0.610 0.000 2.167 235 Q HA -0.205 4.267 4.340 0.220 0.000 0.202 235 Q C 2.047 177.825 176.000 -0.370 0.000 0.970 235 Q CA 0.688 55.996 55.803 -0.826 0.000 0.855 235 Q CB -0.363 28.166 28.738 -0.347 0.000 0.911 235 Q HN 0.454 nan 8.270 nan 0.000 0.438 236 Y N -0.283 119.829 120.300 -0.312 0.000 2.256 236 Y HA -0.194 4.488 4.550 0.220 0.000 0.288 236 Y C 0.423 175.969 175.900 -0.589 0.000 1.155 236 Y CA 1.417 59.226 58.100 -0.485 0.000 1.203 236 Y CB 0.070 38.122 38.460 -0.679 0.000 0.980 236 Y HN 0.103 nan 8.280 nan 0.000 0.530 237 F N 1.512 121.461 119.950 -0.002 0.000 2.819 237 F HA 0.187 4.846 4.527 0.220 0.000 0.294 237 F C 0.134 175.872 175.800 -0.103 0.000 1.166 237 F CA -0.425 57.573 58.000 -0.004 0.000 1.374 237 F CB -0.221 38.877 39.000 0.164 0.000 0.956 237 F HN 0.022 nan 8.300 nan 0.000 0.509 238 D N -0.737 119.599 120.400 -0.106 0.000 2.811 238 D HA -0.319 4.453 4.640 0.220 0.000 0.231 238 D C -0.169 176.197 176.300 0.111 0.000 1.157 238 D CA 0.741 54.712 54.000 -0.048 0.000 0.716 238 D CB -1.754 39.050 40.800 0.007 0.000 1.077 238 D HN 0.524 nan 8.370 nan 0.000 0.428 239 Y N -2.188 118.196 120.300 0.139 0.000 4.236 239 Y HA -0.364 4.318 4.550 0.220 0.000 0.220 239 Y C 1.929 177.954 175.900 0.209 0.000 1.115 239 Y CA 1.321 59.545 58.100 0.207 0.000 1.811 239 Y CB -2.363 36.202 38.460 0.174 0.000 1.581 239 Y HN 0.329 nan 8.280 nan 0.000 0.643 240 R N 0.192 120.805 120.500 0.188 0.000 2.196 240 R HA -0.239 4.233 4.340 0.220 0.000 0.259 240 R C 1.162 177.313 176.300 -0.247 0.000 1.154 240 R CA 2.538 58.546 56.100 -0.153 0.000 0.976 240 R CB -0.459 29.545 30.300 -0.494 0.000 0.888 240 R HN 0.518 nan 8.270 nan 0.000 0.453 241 F N -0.550 119.508 119.950 0.181 0.000 2.653 241 F HA 0.373 5.031 4.527 0.220 0.000 0.304 241 F C 0.792 176.682 175.800 0.151 0.000 1.092 241 F CA 0.049 58.057 58.000 0.014 0.000 1.279 241 F CB 1.402 40.207 39.000 -0.324 0.000 1.044 241 F HN 0.317 nan 8.300 nan 0.000 0.564 242 G N 0.871 109.929 108.800 0.429 0.000 2.515 242 G HA2 0.253 4.345 3.960 0.220 0.000 0.686 242 G HA3 0.253 4.345 3.960 0.220 0.000 0.686 242 G C -1.168 174.036 174.900 0.506 0.000 1.274 242 G CA -0.856 44.468 45.100 0.373 0.000 0.874 242 G HN 0.398 nan 8.290 nan 0.000 0.631 243 A N 0.340 123.399 122.820 0.398 0.000 2.310 243 A HA 0.792 5.244 4.320 0.220 0.000 0.299 243 A C 0.684 178.471 177.584 0.337 0.000 1.147 243 A CA -0.427 51.885 52.037 0.458 0.000 0.818 243 A CB 0.557 19.775 19.000 0.364 0.000 1.096 243 A HN 1.277 nan 8.150 nan 0.000 0.495 244 L N 1.797 123.161 121.223 0.236 0.000 2.416 244 L HA 0.153 4.625 4.340 0.220 0.000 0.272 244 L C 0.581 177.564 176.870 0.188 0.000 1.161 244 L CA 0.083 54.954 54.840 0.052 0.000 0.845 244 L CB 0.493 42.370 42.059 -0.302 0.000 1.119 244 L HN 0.722 nan 8.230 nan 0.000 0.464 245 E N 2.294 122.640 120.200 0.242 0.000 2.313 245 E HA 0.334 4.816 4.350 0.220 0.000 0.276 245 E C -1.388 175.389 176.600 0.295 0.000 1.031 245 E CA -0.108 56.490 56.400 0.330 0.000 0.857 245 E CB 1.066 30.943 29.700 0.296 0.000 1.040 245 E HN 0.299 nan 8.360 nan 0.000 0.408 246 Y N 0.502 120.955 120.300 0.255 0.000 2.669 246 Y HA 0.429 5.110 4.550 0.219 0.000 0.335 246 Y C -0.058 176.023 175.900 0.302 0.000 1.116 246 Y CA -1.022 57.205 58.100 0.212 0.000 1.081 246 Y CB 1.677 40.097 38.460 -0.068 0.000 1.297 246 Y HN 0.244 nan 8.280 nan 0.000 0.484 247 R N 0.787 121.573 120.500 0.477 0.000 2.534 247 R HA 0.570 5.042 4.340 0.220 0.000 0.301 247 R C -0.815 175.708 176.300 0.372 0.000 0.961 247 R CA -0.524 55.775 56.100 0.331 0.000 0.871 247 R CB 2.206 32.569 30.300 0.104 0.000 1.170 247 R HN 0.690 nan 8.270 nan 0.000 0.446 248 S N 2.065 117.979 115.700 0.358 0.000 2.768 248 S HA 0.784 5.386 4.470 0.220 0.000 0.300 248 S C -0.754 174.032 174.600 0.310 0.000 1.122 248 S CA -0.590 57.873 58.200 0.437 0.000 0.995 248 S CB 0.934 64.358 63.200 0.374 0.000 1.195 248 S HN 0.399 nan 8.310 nan 0.000 0.547 249 L N 1.142 122.568 121.223 0.338 0.000 2.424 249 L HA 0.632 5.104 4.340 0.220 0.000 0.258 249 L C -1.416 175.376 176.870 -0.130 0.000 0.995 249 L CA -0.957 53.817 54.840 -0.109 0.000 0.821 249 L CB 2.284 43.972 42.059 -0.618 0.000 1.383 249 L HN 0.444 nan 8.230 nan 0.000 0.410 250 K N 1.270 121.494 120.400 -0.294 0.000 2.397 250 K HA 0.650 5.102 4.320 0.220 0.000 0.253 250 K C -1.560 174.853 176.600 -0.311 0.000 0.932 250 K CA -0.195 56.000 56.287 -0.154 0.000 0.795 250 K CB 1.357 33.852 32.500 -0.008 0.000 1.159 250 K HN 0.209 nan 8.250 nan 0.000 0.424 251 F N 1.478 121.546 119.950 0.196 0.000 2.426 251 F HA 0.360 5.021 4.527 0.223 0.000 0.348 251 F C 0.329 176.210 175.800 0.134 0.000 1.124 251 F CA -0.760 57.339 58.000 0.164 0.000 1.008 251 F CB 1.768 40.835 39.000 0.111 0.000 1.139 251 F HN 0.330 nan 8.300 nan 0.000 0.452 252 E N 1.963 122.347 120.200 0.306 0.000 2.092 252 E HA 0.361 4.843 4.350 0.220 0.000 0.271 252 E C -0.882 175.784 176.600 0.110 0.000 0.919 252 E CA -0.299 56.213 56.400 0.187 0.000 0.760 252 E CB 1.184 31.016 29.700 0.220 0.000 1.106 252 E HN 0.463 nan 8.360 nan 0.000 0.408 253 T N 3.619 118.204 114.554 0.053 0.000 2.859 253 T HA 0.466 4.948 4.350 0.220 0.000 0.281 253 T C -0.711 173.923 174.700 -0.110 0.000 1.005 253 T CA -0.846 61.238 62.100 -0.026 0.000 1.025 253 T CB 0.961 69.805 68.868 -0.041 0.000 0.977 253 T HN 0.523 nan 8.240 nan 0.000 0.458 254 E N 1.553 121.622 120.200 -0.219 0.000 2.343 254 E HA 0.476 4.958 4.350 0.220 0.000 0.278 254 E C -1.025 175.256 176.600 -0.532 0.000 0.910 254 E CA -1.161 55.039 56.400 -0.335 0.000 0.757 254 E CB 1.870 31.372 29.700 -0.331 0.000 1.218 254 E HN 0.410 nan 8.360 nan 0.000 0.435 255 R N 2.167 122.417 120.500 -0.416 0.000 2.357 255 R HA 0.284 4.756 4.340 0.220 0.000 0.296 255 R C -0.924 175.095 176.300 -0.467 0.000 1.052 255 R CA -0.266 55.625 56.100 -0.349 0.000 0.988 255 R CB 0.677 30.879 30.300 -0.163 0.000 1.025 255 R HN 0.574 nan 8.270 nan 0.000 0.469 256 H N 2.427 121.314 119.070 -0.305 0.000 2.637 256 H HA 0.137 4.825 4.556 0.220 0.000 0.363 256 H C -0.489 174.536 175.328 -0.506 0.000 1.131 256 H CA -0.802 54.909 56.048 -0.563 0.000 1.183 256 H CB 2.202 31.291 29.762 -1.122 0.000 1.637 256 H HN 0.584 nan 8.280 nan 0.000 0.531 257 E N 2.098 122.159 120.200 -0.230 0.000 2.301 257 E HA 0.127 4.609 4.350 0.220 0.000 0.195 257 E C -0.837 175.813 176.600 0.084 0.000 1.171 257 E CA -0.038 56.338 56.400 -0.040 0.000 1.142 257 E CB -0.772 28.954 29.700 0.044 0.000 1.218 257 E HN 0.319 nan 8.360 nan 0.000 0.448 258 F N -3.328 116.695 119.950 0.122 0.000 2.599 258 F HA 0.520 5.179 4.527 0.219 0.000 0.311 258 F C -2.069 173.777 175.800 0.076 0.000 1.076 258 F CA -2.801 55.250 58.000 0.086 0.000 0.937 258 F CB 1.016 40.059 39.000 0.071 0.000 1.282 258 F HN -0.296 nan 8.300 nan 0.000 0.460 259 P HA -0.028 nan 4.420 nan 0.000 0.229 259 P C -0.518 176.889 177.300 0.179 0.000 1.160 259 P CA 1.008 64.196 63.100 0.146 0.000 0.777 259 P CB 0.346 32.106 31.700 0.100 0.000 0.814 260 N N -1.001 117.901 118.700 0.337 0.000 2.549 260 N HA 0.116 4.988 4.740 0.220 0.000 0.290 260 N C -0.512 175.253 175.510 0.425 0.000 1.122 260 N CA -0.648 52.602 53.050 0.333 0.000 0.885 260 N CB 0.368 39.002 38.487 0.245 0.000 1.455 260 N HN -0.250 nan 8.380 nan 0.000 0.521 261 F N 3.261 123.407 119.950 0.328 0.000 2.147 261 F HA 0.077 4.735 4.527 0.218 0.000 0.291 261 F C 1.809 177.712 175.800 0.172 0.000 1.093 261 F CA 1.519 59.715 58.000 0.326 0.000 1.263 261 F CB 0.550 39.758 39.000 0.347 0.000 1.036 261 F HN 0.683 nan 8.300 nan 0.000 0.481 262 Q N -1.090 118.810 119.800 0.166 0.000 2.140 262 Q HA 0.320 4.792 4.340 0.220 0.000 0.227 262 Q C 1.096 177.084 176.000 -0.019 0.000 0.798 262 Q CA 0.456 56.234 55.803 -0.041 0.000 0.987 262 Q CB 1.059 29.838 28.738 0.068 0.000 1.161 262 Q HN 0.363 nan 8.270 nan 0.000 0.480 263 G N 1.372 110.188 108.800 0.026 0.000 2.160 263 G HA2 -0.315 3.777 3.960 0.220 0.000 0.251 263 G HA3 -0.315 3.777 3.960 0.220 0.000 0.251 263 G C -0.283 174.366 174.900 -0.418 0.000 1.008 263 G CA 0.592 45.560 45.100 -0.219 0.000 0.724 263 G HN 0.479 nan 8.290 nan 0.000 0.514 264 N N -2.184 116.319 118.700 -0.328 0.000 2.636 264 N HA 0.660 5.532 4.740 0.220 0.000 0.261 264 N C 0.849 176.342 175.510 -0.027 0.000 1.195 264 N CA 0.596 53.515 53.050 -0.218 0.000 0.902 264 N CB 0.603 39.020 38.487 -0.117 0.000 1.627 264 N HN 0.540 nan 8.380 nan 0.000 0.491 265 A N 0.861 123.648 122.820 -0.056 0.000 1.877 265 A HA 0.142 4.594 4.320 0.220 0.000 0.216 265 A C 0.216 177.656 177.584 -0.240 0.000 1.186 265 A CA 1.358 53.199 52.037 -0.326 0.000 0.620 265 A CB -0.118 18.435 19.000 -0.746 0.000 0.822 265 A HN 0.351 nan 8.150 nan 0.000 0.443 266 V N 0.282 120.152 119.914 -0.074 0.000 2.588 266 V HA 0.513 4.765 4.120 0.220 0.000 0.304 266 V C -0.842 175.241 176.094 -0.019 0.000 1.042 266 V CA -0.296 61.996 62.300 -0.013 0.000 0.877 266 V CB 1.566 33.403 31.823 0.023 0.000 0.996 266 V HN 0.355 nan 8.190 nan 0.000 0.425 267 I N 4.418 125.010 120.570 0.037 0.000 2.499 267 I HA 0.470 4.772 4.170 0.220 0.000 0.288 267 I C -0.755 175.368 176.117 0.011 0.000 1.048 267 I CA -0.610 60.670 61.300 -0.033 0.000 1.062 267 I CB 2.252 40.233 38.000 -0.031 0.000 1.238 267 I HN 0.538 nan 8.210 nan 0.000 0.426 268 N N 5.268 123.894 118.700 -0.123 0.000 2.487 268 N HA 0.508 5.380 4.740 0.220 0.000 0.292 268 N C -1.223 174.188 175.510 -0.165 0.000 1.108 268 N CA -0.278 52.786 53.050 0.023 0.000 0.956 268 N CB 1.580 39.977 38.487 -0.150 0.000 1.176 268 N HN 0.271 nan 8.380 nan 0.000 0.484 269 F N -0.037 120.054 119.950 0.234 0.000 2.382 269 F HA 0.216 4.875 4.527 0.219 0.000 0.361 269 F C 1.509 177.449 175.800 0.234 0.000 1.109 269 F CA -0.828 57.287 58.000 0.192 0.000 1.031 269 F CB 1.197 40.275 39.000 0.130 0.000 1.234 269 F HN 0.425 nan 8.300 nan 0.000 0.445 270 T N -2.630 112.108 114.554 0.305 0.000 3.144 270 T HA 0.031 4.513 4.350 0.220 0.000 0.249 270 T C 0.139 175.036 174.700 0.329 0.000 1.089 270 T CA -0.230 62.047 62.100 0.296 0.000 0.989 270 T CB -0.307 68.637 68.868 0.126 0.000 0.992 270 T HN 0.313 nan 8.240 nan 0.000 0.540 271 D N 1.131 121.737 120.400 0.343 0.000 2.295 271 D HA 0.516 5.288 4.640 0.220 0.000 0.248 271 D C 1.250 177.636 176.300 0.142 0.000 1.154 271 D CA -0.258 53.902 54.000 0.267 0.000 0.857 271 D CB 1.517 42.389 40.800 0.120 0.000 1.117 271 D HN 0.160 nan 8.370 nan 0.000 0.468 272 A N 4.646 127.540 122.820 0.122 0.000 2.070 272 A HA -0.183 4.269 4.320 0.220 0.000 0.220 272 A C 1.667 179.268 177.584 0.029 0.000 1.159 272 A CA 0.934 53.010 52.037 0.065 0.000 0.656 272 A CB -0.213 18.825 19.000 0.063 0.000 0.800 272 A HN 0.632 nan 8.150 nan 0.000 0.453 273 N N -0.287 118.426 118.700 0.022 0.000 2.467 273 N HA 0.034 4.906 4.740 0.220 0.000 0.184 273 N C -0.168 175.310 175.510 -0.054 0.000 1.106 273 N CA 0.377 53.422 53.050 -0.008 0.000 0.892 273 N CB 0.330 38.814 38.487 -0.004 0.000 0.969 273 N HN 0.238 nan 8.380 nan 0.000 0.454 274 V N 2.835 122.691 119.914 -0.097 0.000 2.383 274 V HA 0.138 4.390 4.120 0.220 0.000 0.275 274 V C -1.352 174.545 176.094 -0.328 0.000 1.036 274 V CA -1.322 60.809 62.300 -0.281 0.000 0.889 274 V CB 1.779 33.387 31.823 -0.359 0.000 0.985 274 V HN -0.050 nan 8.190 nan 0.000 0.459 275 P HA -0.143 nan 4.420 nan 0.000 0.214 275 P C 0.101 177.337 177.300 -0.107 0.000 1.169 275 P CA 1.311 64.377 63.100 -0.056 0.000 0.908 275 P CB -0.094 31.726 31.700 0.200 0.000 0.791 276 Y N -1.778 118.373 120.300 -0.248 0.000 2.326 276 Y HA 0.360 5.042 4.550 0.220 0.000 0.333 276 Y C 1.689 177.473 175.900 -0.193 0.000 1.240 276 Y CA -0.283 57.487 58.100 -0.551 0.000 1.365 276 Y CB -0.946 36.913 38.460 -1.002 0.000 1.289 276 Y HN -0.154 nan 8.280 nan 0.000 0.548 277 T N -1.356 113.233 114.554 0.058 0.000 3.044 277 T HA 0.368 4.850 4.350 0.220 0.000 0.255 277 T C 0.426 175.407 174.700 0.469 0.000 1.073 277 T CA 0.013 62.221 62.100 0.179 0.000 1.125 277 T CB 0.039 68.883 68.868 -0.040 0.000 0.908 277 T HN 0.663 nan 8.240 nan 0.000 0.480 278 R N -0.347 120.386 120.500 0.388 0.000 2.739 278 R HA 0.711 5.183 4.340 0.220 0.000 0.271 278 R C -1.631 174.824 176.300 0.257 0.000 1.010 278 R CA -0.810 55.547 56.100 0.429 0.000 0.897 278 R CB 2.066 32.557 30.300 0.319 0.000 1.236 278 R HN 0.146 nan 8.270 nan 0.000 0.466 279 I N 2.778 123.539 120.570 0.318 0.000 2.466 279 I HA 0.433 4.735 4.170 0.220 0.000 0.289 279 I C -0.675 175.515 176.117 0.120 0.000 1.026 279 I CA -0.672 60.718 61.300 0.150 0.000 1.078 279 I CB 1.951 40.090 38.000 0.232 0.000 1.249 279 I HN 0.370 nan 8.210 nan 0.000 0.429 280 I N 5.625 126.193 120.570 -0.002 0.000 2.389 280 I HA 0.276 4.578 4.170 0.220 0.000 0.288 280 I C -0.067 175.865 176.117 -0.307 0.000 0.999 280 I CA -0.400 60.799 61.300 -0.169 0.000 1.129 280 I CB 1.803 39.658 38.000 -0.241 0.000 1.288 280 I HN 0.584 nan 8.210 nan 0.000 0.444 281 E N 5.910 125.947 120.200 -0.272 0.000 2.103 281 E HA 0.208 4.690 4.350 0.220 0.000 0.254 281 E C 0.696 177.043 176.600 -0.421 0.000 0.940 281 E CA -0.439 55.835 56.400 -0.209 0.000 0.771 281 E CB 0.408 30.147 29.700 0.065 0.000 1.153 281 E HN 0.600 nan 8.360 nan 0.000 0.428 282 H N 3.918 122.832 119.070 -0.260 0.000 2.431 282 H HA -0.212 4.475 4.556 0.217 0.000 0.297 282 H C 1.786 176.953 175.328 -0.268 0.000 1.115 282 H CA 1.915 57.825 56.048 -0.231 0.000 1.277 282 H CB 0.165 29.872 29.762 -0.091 0.000 1.372 282 H HN 0.508 nan 8.280 nan 0.000 0.516 283 K N 0.866 121.121 120.400 -0.242 0.000 2.211 283 K HA -0.141 4.311 4.320 0.220 0.000 0.203 283 K C 1.353 177.790 176.600 -0.271 0.000 1.050 283 K CA 1.291 57.412 56.287 -0.276 0.000 0.945 283 K CB -0.213 32.064 32.500 -0.371 0.000 0.732 283 K HN 0.370 nan 8.250 nan 0.000 0.451 284 H N -0.141 118.818 119.070 -0.184 0.000 2.546 284 H HA 0.014 4.700 4.556 0.217 0.000 0.277 284 H C 1.410 176.665 175.328 -0.121 0.000 1.004 284 H CA 0.656 56.637 56.048 -0.112 0.000 1.231 284 H CB -0.288 29.404 29.762 -0.117 0.000 1.382 284 H HN 0.290 nan 8.280 nan 0.000 0.580 285 F N 0.430 120.285 119.950 -0.159 0.000 2.325 285 F HA -0.074 4.583 4.527 0.217 0.000 0.299 285 F C 0.399 176.072 175.800 -0.212 0.000 1.090 285 F CA 0.564 58.229 58.000 -0.557 0.000 1.392 285 F CB 0.568 39.253 39.000 -0.524 0.000 1.053 285 F HN 0.043 nan 8.300 nan 0.000 0.521 286 D N -1.404 119.081 120.400 0.142 0.000 2.452 286 D HA 0.060 4.832 4.640 0.220 0.000 0.226 286 D C -1.217 175.175 176.300 0.153 0.000 1.366 286 D CA -0.562 53.536 54.000 0.164 0.000 0.986 286 D CB 0.156 41.008 40.800 0.085 0.000 1.420 286 D HN -0.019 nan 8.370 nan 0.000 0.583 287 Y N 4.052 124.415 120.300 0.104 0.000 2.981 287 Y HA 0.164 4.842 4.550 0.213 0.000 0.359 287 Y C -0.436 175.486 175.900 0.037 0.000 1.271 287 Y CA 0.882 59.029 58.100 0.079 0.000 1.617 287 Y CB 0.023 38.537 38.460 0.089 0.000 1.154 287 Y HN 0.229 nan 8.280 nan 0.000 0.570 288 V N 2.922 122.461 119.914 -0.625 0.000 3.120 288 V HA 0.536 4.788 4.120 0.220 0.000 0.303 288 V C -1.096 174.656 176.094 -0.571 0.000 1.238 288 V CA -1.399 60.589 62.300 -0.520 0.000 1.008 288 V CB 2.311 33.988 31.823 -0.242 0.000 1.064 288 V HN 0.621 nan 8.190 nan 0.000 0.434 289 E N 2.252 122.218 120.200 -0.389 0.000 2.102 289 E HA 0.648 5.130 4.350 0.220 0.000 0.263 289 E C -0.510 176.017 176.600 -0.122 0.000 0.894 289 E CA -0.392 55.867 56.400 -0.236 0.000 0.746 289 E CB 1.868 31.473 29.700 -0.157 0.000 1.129 289 E HN 1.020 nan 8.360 nan 0.000 0.416 290 T N -0.658 113.833 114.554 -0.105 0.000 2.896 290 T HA 0.347 4.829 4.350 0.220 0.000 0.297 290 T C 0.551 175.259 174.700 0.013 0.000 1.108 290 T CA -1.035 61.053 62.100 -0.020 0.000 1.004 290 T CB 1.851 70.659 68.868 -0.100 0.000 1.159 290 T HN 0.211 nan 8.240 nan 0.000 0.499 291 K N 0.140 120.609 120.400 0.114 0.000 2.418 291 K HA 0.062 4.514 4.320 0.220 0.000 0.195 291 K C 0.951 177.624 176.600 0.122 0.000 1.035 291 K CA 0.274 56.622 56.287 0.102 0.000 1.003 291 K CB -0.090 32.465 32.500 0.092 0.000 0.793 291 K HN 0.744 nan 8.250 nan 0.000 0.494 292 H N -1.227 117.816 119.070 -0.044 0.000 2.713 292 H HA 0.500 5.189 4.556 0.220 0.000 0.340 292 H C -0.852 174.415 175.328 -0.103 0.000 1.271 292 H CA -0.468 55.526 56.048 -0.090 0.000 1.306 292 H CB 1.833 31.528 29.762 -0.113 0.000 1.839 292 H HN -0.217 nan 8.280 nan 0.000 0.627 293 T N 0.239 114.574 114.554 -0.365 0.000 2.932 293 T HA 0.441 4.923 4.350 0.220 0.000 0.318 293 T C -1.600 172.946 174.700 -0.257 0.000 1.265 293 T CA -0.603 61.278 62.100 -0.365 0.000 1.036 293 T CB 1.159 69.928 68.868 -0.166 0.000 1.209 293 T HN 0.458 nan 8.240 nan 0.000 0.484 294 V N 4.491 124.277 119.914 -0.213 0.000 2.417 294 V HA 0.658 4.910 4.120 0.220 0.000 0.291 294 V C -0.297 175.742 176.094 -0.092 0.000 1.024 294 V CA -0.575 61.623 62.300 -0.170 0.000 0.861 294 V CB 1.611 33.355 31.823 -0.133 0.000 0.985 294 V HN 0.770 nan 8.190 nan 0.000 0.436 295 V N 3.762 123.546 119.914 -0.216 0.000 2.555 295 V HA 0.570 4.822 4.120 0.220 0.000 0.302 295 V C 0.089 176.105 176.094 -0.130 0.000 1.038 295 V CA -0.365 61.808 62.300 -0.211 0.000 0.887 295 V CB 2.276 33.786 31.823 -0.521 0.000 0.991 295 V HN 0.900 nan 8.190 nan 0.000 0.434 296 T N 4.547 119.084 114.554 -0.027 0.000 2.807 296 T HA 0.448 4.930 4.350 0.220 0.000 0.279 296 T C -0.411 174.295 174.700 0.011 0.000 0.993 296 T CA -0.684 61.456 62.100 0.066 0.000 0.970 296 T CB 1.169 70.194 68.868 0.262 0.000 0.950 296 T HN 0.530 nan 8.240 nan 0.000 0.441 297 K N 2.385 122.772 120.400 -0.022 0.000 2.211 297 K HA 0.342 4.794 4.320 0.220 0.000 0.275 297 K C -0.111 176.446 176.600 -0.072 0.000 1.024 297 K CA -0.551 55.605 56.287 -0.218 0.000 0.887 297 K CB 1.509 33.763 32.500 -0.410 0.000 1.084 297 K HN 0.564 nan 8.250 nan 0.000 0.463 298 E N 3.545 123.667 120.200 -0.130 0.000 2.133 298 E HA 0.193 4.675 4.350 0.220 0.000 0.274 298 E C -1.451 174.997 176.600 -0.253 0.000 0.930 298 E CA -0.673 55.660 56.400 -0.111 0.000 0.770 298 E CB 0.674 30.436 29.700 0.103 0.000 1.104 298 E HN 0.386 nan 8.360 nan 0.000 0.403 299 Y N 5.001 125.228 120.300 -0.121 0.000 2.350 299 Y HA 0.375 5.057 4.550 0.220 0.000 0.338 299 Y C -2.119 173.718 175.900 -0.105 0.000 0.961 299 Y CA -2.414 55.655 58.100 -0.052 0.000 1.100 299 Y CB 1.589 40.038 38.460 -0.018 0.000 1.179 299 Y HN 0.450 nan 8.280 nan 0.000 0.454 300 P HA 0.553 nan 4.420 nan 0.000 0.282 300 P C -1.184 176.160 177.300 0.072 0.000 1.259 300 P CA -0.454 62.666 63.100 0.035 0.000 0.826 300 P CB 2.194 33.878 31.700 -0.026 0.000 1.064 301 L N -2.592 118.684 121.223 0.087 0.000 2.710 301 L HA 0.650 5.122 4.340 0.220 0.000 0.260 301 L C -0.690 176.265 176.870 0.142 0.000 0.993 301 L CA -1.382 53.516 54.840 0.096 0.000 0.877 301 L CB 1.741 43.844 42.059 0.074 0.000 1.461 301 L HN 0.087 nan 8.230 nan 0.000 0.413 302 E N 0.907 121.190 120.200 0.139 0.000 2.344 302 E HA 0.164 4.646 4.350 0.220 0.000 0.270 302 E C -1.248 175.487 176.600 0.226 0.000 1.021 302 E CA 0.129 56.648 56.400 0.198 0.000 0.887 302 E CB 0.675 30.471 29.700 0.160 0.000 0.997 302 E HN 0.563 nan 8.360 nan 0.000 0.429 303 W N 5.339 126.723 121.300 0.140 0.000 2.253 303 W HA 0.231 5.023 4.660 0.220 0.000 0.322 303 W C -0.513 176.058 176.519 0.086 0.000 1.342 303 W CA -0.109 57.305 57.345 0.116 0.000 1.218 303 W CB 0.470 30.030 29.460 0.166 0.000 1.205 303 W HN 0.413 nan 8.180 nan 0.000 0.551 304 K N 4.084 123.932 120.400 -0.920 0.000 2.395 304 K HA 0.504 4.956 4.320 0.220 0.000 0.245 304 K C -1.014 174.481 176.600 -1.841 0.000 1.017 304 K CA -1.334 54.312 56.287 -1.070 0.000 0.852 304 K CB 1.503 33.699 32.500 -0.508 0.000 1.311 304 K HN 0.160 nan 8.250 nan 0.000 0.452 305 V N 1.610 120.770 119.914 -1.257 0.000 2.557 305 V HA 0.094 4.346 4.120 0.220 0.000 0.301 305 V C 1.310 177.137 176.094 -0.446 0.000 1.026 305 V CA 1.921 63.778 62.300 -0.738 0.000 1.137 305 V CB -0.019 31.582 31.823 -0.371 0.000 0.917 305 V HN 1.172 nan 8.190 nan 0.000 0.484 306 G N 3.662 112.329 108.800 -0.222 0.000 2.307 306 G HA2 -0.159 3.933 3.960 0.220 0.000 0.210 306 G HA3 -0.159 3.933 3.960 0.220 0.000 0.210 306 G C -0.006 174.834 174.900 -0.100 0.000 1.005 306 G CA -0.021 45.004 45.100 -0.125 0.000 0.634 306 G HN 0.626 nan 8.290 nan 0.000 0.496 307 D N 1.252 121.516 120.400 -0.227 0.000 2.387 307 D HA 0.484 5.256 4.640 0.220 0.000 0.251 307 D C 0.155 176.557 176.300 0.171 0.000 1.141 307 D CA -0.161 53.802 54.000 -0.062 0.000 0.987 307 D CB 0.651 41.370 40.800 -0.135 0.000 1.116 307 D HN 0.184 nan 8.370 nan 0.000 0.491 308 E N 1.124 121.365 120.200 0.068 0.000 2.229 308 E HA 0.270 4.752 4.350 0.220 0.000 0.283 308 E C -2.193 174.184 176.600 -0.372 0.000 1.030 308 E CA -1.891 54.387 56.400 -0.203 0.000 0.836 308 E CB 0.852 30.296 29.700 -0.426 0.000 1.068 308 E HN 0.042 nan 8.360 nan 0.000 0.401 309 P HA 0.135 nan 4.420 nan 0.000 0.276 309 P C -0.438 176.400 177.300 -0.770 0.000 1.243 309 P CA 0.274 62.782 63.100 -0.987 0.000 0.768 309 P CB 0.347 30.970 31.700 -1.795 0.000 0.856 310 Y N 0.905 121.139 120.300 -0.110 0.000 2.817 310 Y HA 0.254 4.936 4.550 0.219 0.000 0.257 310 Y C 0.394 176.312 175.900 0.030 0.000 1.055 310 Y CA 0.045 58.061 58.100 -0.140 0.000 1.319 310 Y CB 0.330 38.541 38.460 -0.414 0.000 1.481 310 Y HN 0.188 nan 8.280 nan 0.000 0.471 311 Y N 3.060 123.685 120.300 0.542 0.000 2.388 311 Y HA 0.344 5.025 4.550 0.218 0.000 0.328 311 Y C -2.519 173.430 175.900 0.082 0.000 0.963 311 Y CA -3.204 55.063 58.100 0.279 0.000 1.240 311 Y CB 0.875 39.240 38.460 -0.158 0.000 1.118 311 Y HN -0.139 nan 8.280 nan 0.000 0.484 312 P HA 0.006 nan 4.420 nan 0.000 0.271 312 P C -0.292 176.903 177.300 -0.175 0.000 1.216 312 P CA -0.057 62.501 63.100 -0.903 0.000 0.771 312 P CB 1.789 32.639 31.700 -1.417 0.000 0.864 313 V N 4.568 124.478 119.914 -0.007 0.000 2.276 313 V HA 0.071 4.323 4.120 0.220 0.000 0.249 313 V C 1.052 177.161 176.094 0.025 0.000 1.160 313 V CA -0.069 62.325 62.300 0.156 0.000 1.042 313 V CB -1.521 30.453 31.823 0.251 0.000 1.224 313 V HN 0.476 nan 8.190 nan 0.000 0.496 314 N N 3.693 122.325 118.700 -0.114 0.000 3.167 314 N HA 0.061 4.933 4.740 0.220 0.000 0.318 314 N C -0.116 175.379 175.510 -0.025 0.000 1.268 314 N CA -0.299 52.700 53.050 -0.085 0.000 1.197 314 N CB 0.022 38.419 38.487 -0.149 0.000 1.464 314 N HN 0.820 nan 8.380 nan 0.000 0.555 315 D N -1.848 118.569 120.400 0.028 0.000 2.442 315 D HA 0.193 4.965 4.640 0.220 0.000 0.254 315 D C 0.866 177.201 176.300 0.059 0.000 1.069 315 D CA -0.803 53.209 54.000 0.021 0.000 1.017 315 D CB 0.551 41.359 40.800 0.013 0.000 1.172 315 D HN -0.169 nan 8.370 nan 0.000 0.561 316 N N 0.070 118.796 118.700 0.043 0.000 2.104 316 N HA -0.208 4.664 4.740 0.220 0.000 0.190 316 N C 1.396 176.942 175.510 0.060 0.000 1.024 316 N CA 1.061 54.140 53.050 0.049 0.000 0.853 316 N CB -0.210 38.296 38.487 0.031 0.000 1.008 316 N HN 0.528 nan 8.380 nan 0.000 0.424 317 K N 1.184 121.620 120.400 0.060 0.000 1.987 317 K HA -0.108 4.344 4.320 0.220 0.000 0.216 317 K C 1.630 178.282 176.600 0.086 0.000 1.051 317 K CA 1.329 57.654 56.287 0.064 0.000 0.942 317 K CB -0.027 32.515 32.500 0.071 0.000 0.722 317 K HN 0.134 nan 8.250 nan 0.000 0.444 318 N N 0.140 118.912 118.700 0.120 0.000 2.166 318 N HA -0.139 4.733 4.740 0.220 0.000 0.186 318 N C 1.721 177.333 175.510 0.170 0.000 1.019 318 N CA 1.167 54.304 53.050 0.144 0.000 0.856 318 N CB -0.125 38.503 38.487 0.234 0.000 0.993 318 N HN 0.268 nan 8.380 nan 0.000 0.426 319 M N 1.085 120.798 119.600 0.189 0.000 2.279 319 M HA -0.042 4.570 4.480 0.220 0.000 0.264 319 M C 1.632 178.036 176.300 0.173 0.000 1.062 319 M CA 1.035 56.467 55.300 0.220 0.000 1.099 319 M CB -0.759 31.939 32.600 0.162 0.000 1.394 319 M HN 0.034 nan 8.290 nan 0.000 0.426 320 E N 0.034 120.288 120.200 0.090 0.000 2.152 320 E HA -0.031 4.451 4.350 0.220 0.000 0.192 320 E C 2.211 178.801 176.600 -0.018 0.000 0.983 320 E CA 0.554 56.965 56.400 0.020 0.000 0.818 320 E CB -0.313 29.381 29.700 -0.009 0.000 0.758 320 E HN 0.466 nan 8.360 nan 0.000 0.467 321 L N 0.006 121.248 121.223 0.032 0.000 1.994 321 L HA -0.174 4.298 4.340 0.220 0.000 0.208 321 L C 2.412 179.332 176.870 0.084 0.000 1.071 321 L CA 1.179 56.033 54.840 0.024 0.000 0.745 321 L CB -0.292 41.837 42.059 0.118 0.000 0.892 321 L HN 0.078 nan 8.230 nan 0.000 0.431 322 F N 1.026 120.979 119.950 0.004 0.000 2.161 322 F HA -0.285 4.374 4.527 0.221 0.000 0.300 322 F C 2.424 178.245 175.800 0.034 0.000 1.089 322 F CA 1.764 59.794 58.000 0.050 0.000 1.282 322 F CB -0.222 38.791 39.000 0.023 0.000 1.010 322 F HN -0.063 nan 8.300 nan 0.000 0.485 323 K N 0.100 120.426 120.400 -0.123 0.000 2.147 323 K HA -0.184 4.268 4.320 0.220 0.000 0.205 323 K C 2.032 178.440 176.600 -0.320 0.000 1.049 323 K CA 1.618 57.757 56.287 -0.246 0.000 0.936 323 K CB -0.087 32.346 32.500 -0.111 0.000 0.722 323 K HN 0.290 nan 8.250 nan 0.000 0.446 324 K N -0.486 119.705 120.400 -0.349 0.000 2.057 324 K HA -0.132 4.320 4.320 0.220 0.000 0.206 324 K C 1.931 178.292 176.600 -0.398 0.000 1.050 324 K CA 1.423 57.407 56.287 -0.506 0.000 0.935 324 K CB -0.120 31.849 32.500 -0.884 0.000 0.715 324 K HN 0.203 nan 8.250 nan 0.000 0.439 325 Y N 0.692 120.865 120.300 -0.212 0.000 2.314 325 Y HA -0.082 4.600 4.550 0.220 0.000 0.293 325 Y C 2.458 178.059 175.900 -0.499 0.000 1.129 325 Y CA 0.452 58.388 58.100 -0.275 0.000 1.201 325 Y CB 0.152 38.552 38.460 -0.100 0.000 0.999 325 Y HN -0.062 nan 8.280 nan 0.000 0.541 326 R N 0.854 121.078 120.500 -0.461 0.000 2.096 326 R HA -0.154 4.318 4.340 0.220 0.000 0.235 326 R C 1.782 177.870 176.300 -0.352 0.000 1.127 326 R CA 1.428 57.216 56.100 -0.520 0.000 0.968 326 R CB -0.419 29.498 30.300 -0.639 0.000 0.861 326 R HN 0.564 nan 8.270 nan 0.000 0.440 327 E N 0.443 120.460 120.200 -0.305 0.000 2.051 327 E HA -0.135 4.347 4.350 0.220 0.000 0.192 327 E C 2.193 178.656 176.600 -0.228 0.000 0.991 327 E CA 0.929 57.194 56.400 -0.225 0.000 0.799 327 E CB -0.184 29.391 29.700 -0.208 0.000 0.748 327 E HN 0.226 nan 8.360 nan 0.000 0.449 328 L N 0.752 121.778 121.223 -0.329 0.000 2.042 328 L HA -0.221 4.251 4.340 0.220 0.000 0.210 328 L C 2.646 179.356 176.870 -0.265 0.000 1.076 328 L CA 1.142 55.730 54.840 -0.420 0.000 0.749 328 L CB -0.603 40.834 42.059 -1.037 0.000 0.893 328 L HN 0.172 nan 8.230 nan 0.000 0.432 329 A N 0.135 122.747 122.820 -0.347 0.000 1.933 329 A HA -0.207 4.245 4.320 0.220 0.000 0.218 329 A C 2.481 179.990 177.584 -0.125 0.000 1.175 329 A CA 1.801 53.646 52.037 -0.320 0.000 0.628 329 A CB -0.666 17.721 19.000 -1.021 0.000 0.814 329 A HN 0.531 nan 8.150 nan 0.000 0.444 330 S N -1.029 114.589 115.700 -0.137 0.000 2.500 330 S HA -0.103 4.499 4.470 0.220 0.000 0.239 330 S C 1.752 176.360 174.600 0.012 0.000 0.989 330 S CA 1.405 59.577 58.200 -0.047 0.000 0.951 330 S CB -0.243 62.916 63.200 -0.069 0.000 0.759 330 S HN 0.496 nan 8.310 nan 0.000 0.523 331 R N 0.642 121.156 120.500 0.023 0.000 2.290 331 R HA 0.356 4.828 4.340 0.220 0.000 0.197 331 R C 0.052 176.426 176.300 0.124 0.000 0.913 331 R CA 0.107 56.244 56.100 0.060 0.000 1.040 331 R CB 0.062 30.387 30.300 0.043 0.000 0.992 331 R HN 0.315 nan 8.270 nan 0.000 0.500 332 E N 1.514 121.826 120.200 0.187 0.000 2.161 332 E HA -0.035 4.447 4.350 0.220 0.000 0.263 332 E C 0.016 176.735 176.600 0.198 0.000 1.185 332 E CA 0.105 56.657 56.400 0.254 0.000 0.938 332 E CB 0.204 30.145 29.700 0.402 0.000 1.023 332 E HN 0.105 nan 8.360 nan 0.000 0.433 333 D N 3.937 124.429 120.400 0.154 0.000 2.421 333 D HA -0.293 4.479 4.640 0.220 0.000 0.195 333 D C 0.930 177.302 176.300 0.120 0.000 1.022 333 D CA 2.060 56.133 54.000 0.120 0.000 0.871 333 D CB -0.079 40.782 40.800 0.102 0.000 1.026 333 D HN 0.590 nan 8.370 nan 0.000 0.462 334 K N 0.030 120.501 120.400 0.119 0.000 2.446 334 K HA 0.336 4.788 4.320 0.220 0.000 0.203 334 K C -0.464 176.196 176.600 0.100 0.000 1.027 334 K CA -0.154 56.195 56.287 0.103 0.000 1.166 334 K CB 0.639 33.190 32.500 0.086 0.000 0.869 334 K HN -0.050 nan 8.250 nan 0.000 0.504 335 V N 1.978 121.959 119.914 0.112 0.000 2.459 335 V HA 0.401 4.653 4.120 0.220 0.000 0.295 335 V C -0.310 175.832 176.094 0.081 0.000 1.029 335 V CA -0.882 61.430 62.300 0.021 0.000 0.874 335 V CB 1.648 33.394 31.823 -0.128 0.000 0.985 335 V HN 0.225 nan 8.190 nan 0.000 0.438 336 I N 4.546 125.126 120.570 0.017 0.000 2.339 336 I HA 0.416 4.718 4.170 0.220 0.000 0.290 336 I C -0.976 175.142 176.117 0.002 0.000 0.994 336 I CA -0.222 61.150 61.300 0.120 0.000 1.191 336 I CB 1.307 39.395 38.000 0.146 0.000 1.343 336 I HN 0.432 nan 8.210 nan 0.000 0.458 337 F N 4.480 124.456 119.950 0.043 0.000 2.405 337 F HA 0.646 5.305 4.527 0.220 0.000 0.355 337 F C 0.853 176.594 175.800 -0.099 0.000 1.121 337 F CA -0.364 57.643 58.000 0.010 0.000 1.112 337 F CB 1.574 40.605 39.000 0.052 0.000 1.126 337 F HN 0.399 nan 8.300 nan 0.000 0.481 338 G N 0.858 109.500 108.800 -0.262 0.000 2.704 338 G HA2 0.640 4.732 3.960 0.220 0.000 0.293 338 G HA3 0.640 4.732 3.960 0.220 0.000 0.293 338 G C -0.662 173.550 174.900 -1.146 0.000 1.421 338 G CA -0.350 44.240 45.100 -0.850 0.000 0.870 338 G HN 1.034 nan 8.290 nan 0.000 0.492 339 G N 0.034 108.281 108.800 -0.920 0.000 2.612 339 G HA2 0.127 4.219 3.960 0.220 0.000 0.686 339 G HA3 0.127 4.219 3.960 0.220 0.000 0.686 339 G C 0.948 175.862 174.900 0.023 0.000 1.274 339 G CA 0.539 45.492 45.100 -0.245 0.000 0.849 339 G HN 1.495 nan 8.290 nan 0.000 0.595 340 R N -0.226 120.348 120.500 0.124 0.000 2.103 340 R HA -0.064 4.408 4.340 0.220 0.000 0.242 340 R C 2.310 178.597 176.300 -0.022 0.000 1.142 340 R CA 2.121 58.216 56.100 -0.008 0.000 0.960 340 R CB -0.457 29.857 30.300 0.023 0.000 0.858 340 R HN 0.497 nan 8.270 nan 0.000 0.439 341 L N 0.700 121.911 121.223 -0.021 0.000 2.044 341 L HA 0.040 4.512 4.340 0.220 0.000 0.205 341 L C 2.892 179.811 176.870 0.082 0.000 1.075 341 L CA 1.104 55.950 54.840 0.010 0.000 0.747 341 L CB -0.515 41.483 42.059 -0.102 0.000 0.903 341 L HN 0.354 nan 8.230 nan 0.000 0.435 342 A N -0.364 122.473 122.820 0.028 0.000 2.119 342 A HA -0.120 4.332 4.320 0.220 0.000 0.217 342 A C 1.808 179.573 177.584 0.301 0.000 1.153 342 A CA 1.171 53.329 52.037 0.203 0.000 0.692 342 A CB -0.249 18.817 19.000 0.108 0.000 0.799 342 A HN 0.486 nan 8.150 nan 0.000 0.458 343 E N -2.334 117.952 120.200 0.144 0.000 2.538 343 E HA 0.121 4.603 4.350 0.220 0.000 0.207 343 E C -0.725 175.738 176.600 -0.227 0.000 1.002 343 E CA -0.719 55.756 56.400 0.126 0.000 0.952 343 E CB 0.127 29.816 29.700 -0.018 0.000 1.031 343 E HN 0.431 nan 8.360 nan 0.000 0.476 344 Y N 1.577 121.703 120.300 -0.291 0.000 2.981 344 Y HA -0.322 4.361 4.550 0.221 0.000 0.204 344 Y C -0.865 174.764 175.900 -0.450 0.000 1.265 344 Y CA 0.589 58.442 58.100 -0.413 0.000 0.941 344 Y CB -1.080 36.920 38.460 -0.767 0.000 1.254 344 Y HN -0.029 nan 8.280 nan 0.000 0.469 345 K N 1.737 121.904 120.400 -0.388 0.000 2.546 345 K HA 0.437 4.889 4.320 0.220 0.000 0.264 345 K C -1.873 174.578 176.600 -0.248 0.000 0.937 345 K CA -0.798 55.244 56.287 -0.408 0.000 0.833 345 K CB 0.818 33.013 32.500 -0.508 0.000 1.378 345 K HN 0.124 nan 8.250 nan 0.000 0.432 346 Y N 3.603 123.806 120.300 -0.162 0.000 2.436 346 Y HA 0.359 5.040 4.550 0.218 0.000 0.343 346 Y C -1.261 174.700 175.900 0.101 0.000 1.008 346 Y CA 0.204 58.332 58.100 0.046 0.000 1.241 346 Y CB 0.369 38.921 38.460 0.154 0.000 1.153 346 Y HN 0.538 nan 8.280 nan 0.000 0.521 347 Y N 5.234 125.347 120.300 -0.312 0.000 2.377 347 Y HA 0.214 4.898 4.550 0.223 0.000 0.339 347 Y C 0.212 175.964 175.900 -0.247 0.000 1.011 347 Y CA -1.468 56.540 58.100 -0.153 0.000 1.093 347 Y CB 1.210 39.608 38.460 -0.103 0.000 1.201 347 Y HN 0.582 nan 8.280 nan 0.000 0.455 348 D N 2.781 123.224 120.400 0.072 0.000 2.354 348 D HA 0.116 4.888 4.640 0.220 0.000 0.247 348 D C 0.894 177.085 176.300 -0.182 0.000 1.138 348 D CA -0.032 53.974 54.000 0.010 0.000 0.958 348 D CB 1.373 42.192 40.800 0.033 0.000 1.144 348 D HN 0.667 nan 8.370 nan 0.000 0.458 349 M N 0.442 119.963 119.600 -0.132 0.000 2.108 349 M HA -0.203 4.409 4.480 0.220 0.000 0.261 349 M C 2.095 178.311 176.300 -0.140 0.000 1.066 349 M CA 1.375 56.635 55.300 -0.066 0.000 1.107 349 M CB -0.499 32.171 32.600 0.116 0.000 1.356 349 M HN 0.481 nan 8.290 nan 0.000 0.406 350 H N -0.186 118.641 119.070 -0.405 0.000 2.423 350 H HA -0.087 4.602 4.556 0.222 0.000 0.297 350 H C 1.550 176.780 175.328 -0.164 0.000 1.075 350 H CA 1.336 57.225 56.048 -0.265 0.000 1.342 350 H CB -0.759 28.747 29.762 -0.426 0.000 1.395 350 H HN 0.514 nan 8.280 nan 0.000 0.530 351 Q N 0.556 119.847 119.800 -0.848 0.000 2.079 351 Q HA -0.058 4.414 4.340 0.220 0.000 0.200 351 Q C 2.694 178.357 176.000 -0.562 0.000 0.974 351 Q CA 1.453 56.897 55.803 -0.600 0.000 0.840 351 Q CB 0.033 28.459 28.738 -0.520 0.000 0.898 351 Q HN 0.285 nan 8.270 nan 0.000 0.430 352 V N 0.820 120.394 119.914 -0.567 0.000 2.358 352 V HA -0.225 4.027 4.120 0.220 0.000 0.246 352 V C 1.962 177.906 176.094 -0.251 0.000 1.047 352 V CA 1.388 63.400 62.300 -0.480 0.000 1.035 352 V CB -0.227 31.486 31.823 -0.183 0.000 0.658 352 V HN 0.344 nan 8.190 nan 0.000 0.452 353 I N -0.138 120.331 120.570 -0.168 0.000 2.226 353 I HA -0.225 4.077 4.170 0.220 0.000 0.245 353 I C 2.721 178.715 176.117 -0.205 0.000 1.100 353 I CA 1.951 63.163 61.300 -0.148 0.000 1.374 353 I CB -0.457 37.541 38.000 -0.005 0.000 1.057 353 I HN 0.404 nan 8.210 nan 0.000 0.413 354 S N 0.592 116.202 115.700 -0.150 0.000 2.382 354 S HA -0.159 4.443 4.470 0.220 0.000 0.228 354 S C 2.181 176.737 174.600 -0.072 0.000 1.027 354 S CA 1.347 59.492 58.200 -0.092 0.000 0.991 354 S CB -0.169 63.003 63.200 -0.047 0.000 0.823 354 S HN 0.457 nan 8.310 nan 0.000 0.469 355 A N 1.103 123.855 122.820 -0.113 0.000 1.930 355 A HA 0.308 4.760 4.320 0.220 0.000 0.217 355 A C 2.443 180.029 177.584 0.002 0.000 1.175 355 A CA 1.655 53.722 52.037 0.050 0.000 0.627 355 A CB -1.244 17.832 19.000 0.126 0.000 0.815 355 A HN 0.763 nan 8.150 nan 0.000 0.443 356 A N -0.175 122.391 122.820 -0.423 0.000 1.898 356 A HA 0.036 4.488 4.320 0.220 0.000 0.216 356 A C 2.140 179.506 177.584 -0.364 0.000 1.181 356 A CA 1.328 52.879 52.037 -0.809 0.000 0.620 356 A CB -0.560 17.799 19.000 -1.069 0.000 0.819 356 A HN 0.453 nan 8.150 nan 0.000 0.442 357 L N -1.847 119.226 121.223 -0.251 0.000 2.046 357 L HA -0.207 4.265 4.340 0.220 0.000 0.208 357 L C 2.632 179.441 176.870 -0.102 0.000 1.077 357 L CA 1.935 56.672 54.840 -0.171 0.000 0.747 357 L CB -0.763 41.204 42.059 -0.153 0.000 0.896 357 L HN 0.631 nan 8.230 nan 0.000 0.432 358 Y N 0.913 121.156 120.300 -0.094 0.000 2.181 358 Y HA -0.329 4.352 4.550 0.218 0.000 0.288 358 Y C 2.711 178.602 175.900 -0.016 0.000 1.146 358 Y CA 1.900 59.976 58.100 -0.039 0.000 1.164 358 Y CB -0.256 38.201 38.460 -0.006 0.000 0.982 358 Y HN 0.118 nan 8.280 nan 0.000 0.515 359 Q N 0.175 119.833 119.800 -0.237 0.000 2.124 359 Q HA -0.111 4.361 4.340 0.220 0.000 0.202 359 Q C 2.143 177.998 176.000 -0.242 0.000 0.977 359 Q CA 2.071 57.743 55.803 -0.219 0.000 0.850 359 Q CB -0.528 28.281 28.738 0.118 0.000 0.901 359 Q HN 0.453 nan 8.270 nan 0.000 0.429 360 V N 0.097 119.876 119.914 -0.225 0.000 2.548 360 V HA -0.175 4.077 4.120 0.220 0.000 0.249 360 V C 1.971 177.951 176.094 -0.191 0.000 1.055 360 V CA 1.701 63.879 62.300 -0.204 0.000 1.065 360 V CB -0.307 31.403 31.823 -0.189 0.000 0.681 360 V HN 0.285 nan 8.190 nan 0.000 0.462 361 K N 0.329 120.593 120.400 -0.226 0.000 2.057 361 K HA -0.135 4.317 4.320 0.220 0.000 0.206 361 K C 2.135 178.602 176.600 -0.220 0.000 1.050 361 K CA 1.452 57.624 56.287 -0.192 0.000 0.935 361 K CB -0.300 32.095 32.500 -0.175 0.000 0.715 361 K HN 0.458 nan 8.250 nan 0.000 0.439 362 N N 0.722 119.191 118.700 -0.384 0.000 2.289 362 N HA -0.137 4.735 4.740 0.220 0.000 0.184 362 N C 1.627 177.053 175.510 -0.139 0.000 1.016 362 N CA 0.802 53.661 53.050 -0.319 0.000 0.872 362 N CB 0.126 38.297 38.487 -0.526 0.000 0.973 362 N HN 0.154 nan 8.380 nan 0.000 0.433 363 I N 0.543 121.041 120.570 -0.120 0.000 2.406 363 I HA -0.152 4.150 4.170 0.220 0.000 0.249 363 I C 1.918 178.036 176.117 0.001 0.000 1.122 363 I CA 0.582 61.869 61.300 -0.023 0.000 1.431 363 I CB 0.015 37.998 38.000 -0.028 0.000 1.087 363 I HN 0.149 nan 8.210 nan 0.000 0.424 364 M N -0.234 119.345 119.600 -0.036 0.000 2.492 364 M HA -0.020 4.592 4.480 0.220 0.000 0.262 364 M C 2.390 178.683 176.300 -0.011 0.000 1.090 364 M CA 0.937 56.229 55.300 -0.013 0.000 1.110 364 M CB -1.117 31.466 32.600 -0.029 0.000 1.407 364 M HN 0.077 nan 8.290 nan 0.000 0.470 365 S N 0.535 116.220 115.700 -0.025 0.000 2.374 365 S HA -0.082 4.520 4.470 0.220 0.000 0.227 365 S C 0.625 175.227 174.600 0.002 0.000 1.037 365 S CA 1.173 59.365 58.200 -0.013 0.000 1.024 365 S CB -0.126 63.066 63.200 -0.014 0.000 0.861 365 S HN 0.539 nan 8.310 nan 0.000 0.456 366 T N 1.708 116.267 114.554 0.010 0.000 3.933 366 T HA 0.255 4.737 4.350 0.220 0.000 0.357 366 T C -1.552 173.165 174.700 0.029 0.000 1.077 366 T CA -0.784 61.327 62.100 0.018 0.000 1.082 366 T CB 1.564 70.443 68.868 0.018 0.000 1.158 366 T HN 0.020 nan 8.240 nan 0.000 0.472 367 D N 0.000 120.419 120.400 0.032 0.000 6.856 367 D HA 0.000 4.772 4.640 0.220 0.000 0.175 367 D CA 0.000 54.026 54.000 0.044 0.000 0.868 367 D CB 0.000 40.827 40.800 0.044 0.000 0.688 367 D HN 0.000 nan 8.370 nan 0.000 0.683