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 2nua_1_E DATA FIRST_RESID 1 DATA SEQUENCE MNLHEYQAKQ LFARYGLPAP VGYACTTPRE AEEAASKIGA GPWVVKCQVH DATA SEQUENCE AGGRGKAGGV KVVNSKEDIR AFAENWLGKR LVTYQTDANG QPVNQILVEA DATA SEQUENCE ATDIAKELYL GAVVDRSSRR VVFMASTEGG VEIEKVAEET PHLIHKVALD DATA SEQUENCE PLTGPMPYQG RELAFKLGLE GKLVQQFTKI FMGLATIFLE RDLALIEINP DATA SEQUENCE LVITKQGDLI CLDGKLGADG NALFRQPDLR EMRDQSQEDP REAQAAQWEL DATA SEQUENCE NYVALDGNIG CMVNGAGLAM GTMDIVKLHG GEPANFLDVG GGATKERVTE DATA SEQUENCE AFKIILSDDK VKAVLVNIFG GIVRCDLIAD GIIGAVAEVG VNVPVVVRLE DATA SEQUENCE GNNAELGAKK LADSGLNIIA AKGLTDAAQQ VVAAV 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 0.000 176.158 176.300 -0.236 0.000 1.140 1 M CA 0.000 55.215 55.300 -0.142 0.000 0.988 1 M CB 0.000 32.535 32.600 -0.108 0.000 1.302 2 N N 2.009 120.489 118.700 -0.366 0.000 2.495 2 N HA 0.764 5.503 4.740 -0.002 0.000 0.280 2 N C -1.316 173.730 175.510 -0.774 0.000 1.168 2 N CA -0.409 52.279 53.050 -0.604 0.000 0.978 2 N CB 1.726 39.725 38.487 -0.812 0.000 1.191 2 N HN 0.629 nan 8.380 nan 0.000 0.497 3 L N 0.846 121.705 121.223 -0.608 0.000 2.330 3 L HA 0.334 4.673 4.340 -0.002 0.000 0.271 3 L C 0.436 177.081 176.870 -0.376 0.000 1.013 3 L CA -0.917 53.660 54.840 -0.438 0.000 0.816 3 L CB 1.320 43.183 42.059 -0.326 0.000 1.287 3 L HN 0.363 nan 8.230 nan 0.000 0.435 4 H N 1.155 120.135 119.070 -0.149 0.000 2.679 4 H HA -0.021 4.533 4.556 -0.002 0.000 0.369 4 H C 0.617 175.807 175.328 -0.231 0.000 1.178 4 H CA 0.216 56.191 56.048 -0.121 0.000 1.419 4 H CB 1.262 30.867 29.762 -0.261 0.000 1.458 4 H HN 0.695 nan 8.280 nan 0.000 0.605 5 E N 2.205 122.442 120.200 0.062 0.000 2.070 5 E HA -0.269 4.080 4.350 -0.002 0.000 0.197 5 E C 1.685 178.273 176.600 -0.020 0.000 1.004 5 E CA 1.711 58.114 56.400 0.005 0.000 0.805 5 E CB -0.214 29.528 29.700 0.069 0.000 0.744 5 E HN 0.730 nan 8.360 nan 0.000 0.451 6 Y N 0.542 120.853 120.300 0.018 0.000 2.224 6 Y HA -0.131 4.418 4.550 -0.002 0.000 0.289 6 Y C 2.062 177.942 175.900 -0.033 0.000 1.146 6 Y CA 1.490 59.584 58.100 -0.010 0.000 1.182 6 Y CB -0.726 37.733 38.460 -0.001 0.000 0.983 6 Y HN 0.030 nan 8.280 nan 0.000 0.524 7 Q N 0.907 120.307 119.800 -0.666 0.000 2.084 7 Q HA -0.118 4.221 4.340 -0.002 0.000 0.202 7 Q C 2.644 178.444 176.000 -0.333 0.000 0.978 7 Q CA 1.431 56.943 55.803 -0.485 0.000 0.844 7 Q CB -0.356 28.061 28.738 -0.535 0.000 0.898 7 Q HN 0.688 nan 8.270 nan 0.000 0.426 8 A N 1.707 124.286 122.820 -0.401 0.000 1.873 8 A HA -0.192 4.127 4.320 -0.002 0.000 0.215 8 A C 1.955 179.015 177.584 -0.874 0.000 1.186 8 A CA 1.381 53.022 52.037 -0.660 0.000 0.616 8 A CB -0.290 18.323 19.000 -0.646 0.000 0.823 8 A HN 0.164 nan 8.150 nan 0.000 0.442 9 K N -0.562 119.575 120.400 -0.438 0.000 2.097 9 K HA -0.189 4.130 4.320 -0.002 0.000 0.206 9 K C 2.334 178.905 176.600 -0.048 0.000 1.049 9 K CA 1.534 57.737 56.287 -0.141 0.000 0.933 9 K CB -0.196 32.330 32.500 0.044 0.000 0.717 9 K HN 0.599 nan 8.250 nan 0.000 0.442 10 Q N 0.801 120.566 119.800 -0.058 0.000 2.030 10 Q HA -0.160 4.179 4.340 -0.002 0.000 0.204 10 Q C 2.252 178.265 176.000 0.022 0.000 0.986 10 Q CA 1.349 57.161 55.803 0.016 0.000 0.843 10 Q CB -0.129 28.628 28.738 0.031 0.000 0.904 10 Q HN 0.321 nan 8.270 nan 0.000 0.420 11 L N -0.223 120.961 121.223 -0.065 0.000 2.012 11 L HA -0.232 4.107 4.340 -0.002 0.000 0.210 11 L C 2.335 179.351 176.870 0.244 0.000 1.073 11 L CA 1.122 55.989 54.840 0.044 0.000 0.748 11 L CB -0.406 41.587 42.059 -0.109 0.000 0.891 11 L HN 0.255 nan 8.230 nan 0.000 0.431 12 F N 0.059 120.051 119.950 0.069 0.000 2.091 12 F HA -0.289 4.237 4.527 -0.002 0.000 0.299 12 F C 2.654 178.516 175.800 0.102 0.000 1.103 12 F CA 1.042 59.078 58.000 0.060 0.000 1.228 12 F CB -1.558 37.447 39.000 0.008 0.000 0.984 12 F HN 0.099 nan 8.300 nan 0.000 0.477 13 A N -0.014 122.972 122.820 0.276 0.000 1.859 13 A HA -0.280 4.039 4.320 -0.002 0.000 0.217 13 A C 2.367 180.034 177.584 0.139 0.000 1.198 13 A CA 2.123 54.258 52.037 0.163 0.000 0.629 13 A CB -1.072 17.994 19.000 0.110 0.000 0.830 13 A HN 0.299 nan 8.150 nan 0.000 0.446 14 R N -2.219 118.360 120.500 0.131 0.000 2.204 14 R HA -0.206 4.133 4.340 -0.002 0.000 0.253 14 R C 0.743 177.009 176.300 -0.056 0.000 1.172 14 R CA 1.860 57.980 56.100 0.033 0.000 0.994 14 R CB -0.319 30.003 30.300 0.036 0.000 0.874 14 R HN 0.682 nan 8.270 nan 0.000 0.462 15 Y N -0.994 119.337 120.300 0.051 0.000 2.571 15 Y HA 0.265 4.814 4.550 -0.002 0.000 0.275 15 Y C 1.022 176.928 175.900 0.011 0.000 1.179 15 Y CA 0.234 58.352 58.100 0.030 0.000 1.242 15 Y CB 1.016 39.502 38.460 0.044 0.000 1.126 15 Y HN 0.200 nan 8.280 nan 0.000 0.524 16 G N 1.283 110.151 108.800 0.114 0.000 2.272 16 G HA2 -0.266 3.692 3.960 -0.002 0.000 0.280 16 G HA3 -0.266 3.692 3.960 -0.002 0.000 0.280 16 G C -0.466 174.463 174.900 0.048 0.000 1.067 16 G CA -0.026 45.111 45.100 0.061 0.000 0.902 16 G HN 0.303 nan 8.290 nan 0.000 0.500 17 L N 0.886 122.150 121.223 0.067 0.000 2.333 17 L HA 0.447 4.786 4.340 -0.002 0.000 0.280 17 L C -1.687 175.190 176.870 0.012 0.000 1.004 17 L CA -2.339 52.495 54.840 -0.010 0.000 0.820 17 L CB 2.119 44.120 42.059 -0.097 0.000 1.247 17 L HN -0.010 nan 8.230 nan 0.000 0.416 18 P HA 0.156 nan 4.420 nan 0.000 0.263 18 P C -0.927 176.382 177.300 0.015 0.000 1.195 18 P CA 0.102 63.201 63.100 -0.001 0.000 0.762 18 P CB 1.285 32.974 31.700 -0.018 0.000 0.799 19 A N 4.900 127.747 122.820 0.045 0.000 2.572 19 A HA 0.732 5.051 4.320 -0.002 0.000 0.295 19 A C -2.828 174.774 177.584 0.031 0.000 1.072 19 A CA -1.753 50.323 52.037 0.064 0.000 0.691 19 A CB 0.626 19.704 19.000 0.130 0.000 1.291 19 A HN 0.284 nan 8.150 nan 0.000 0.404 20 P HA 0.256 nan 4.420 nan 0.000 0.268 20 P C -0.469 176.809 177.300 -0.036 0.000 1.208 20 P CA -0.188 62.910 63.100 -0.003 0.000 0.777 20 P CB 0.423 32.124 31.700 0.001 0.000 0.875 21 V N 2.210 122.091 119.914 -0.055 0.000 2.508 21 V HA 0.582 4.701 4.120 -0.002 0.000 0.281 21 V C 0.979 176.930 176.094 -0.239 0.000 1.041 21 V CA 1.061 63.283 62.300 -0.131 0.000 1.016 21 V CB 0.217 31.994 31.823 -0.077 0.000 0.984 21 V HN 0.927 nan 8.190 nan 0.000 0.478 22 G N 4.037 112.546 108.800 -0.484 0.000 2.488 22 G HA2 0.642 4.601 3.960 -0.002 0.000 0.301 22 G HA3 0.642 4.601 3.960 -0.002 0.000 0.301 22 G C -2.257 172.052 174.900 -0.985 0.000 1.339 22 G CA -0.508 44.229 45.100 -0.605 0.000 0.803 22 G HN 0.373 nan 8.290 nan 0.000 0.482 23 Y N -0.942 119.343 120.300 -0.025 0.000 2.544 23 Y HA 0.705 5.254 4.550 -0.002 0.000 0.342 23 Y C 0.315 176.139 175.900 -0.127 0.000 1.062 23 Y CA -0.829 57.231 58.100 -0.067 0.000 1.023 23 Y CB 2.249 40.667 38.460 -0.070 0.000 1.308 23 Y HN 0.873 nan 8.280 nan 0.000 0.457 24 A N 1.481 124.253 122.820 -0.079 0.000 2.276 24 A HA 0.676 4.995 4.320 -0.002 0.000 0.300 24 A C -0.744 176.716 177.584 -0.207 0.000 1.235 24 A CA -0.362 51.483 52.037 -0.320 0.000 0.867 24 A CB -0.281 18.149 19.000 -0.950 0.000 1.137 24 A HN 0.804 nan 8.150 nan 0.000 0.527 25 C N 1.295 120.509 119.300 -0.143 0.000 2.454 25 C HA 0.719 5.178 4.460 -0.002 0.000 0.336 25 C C 1.674 176.609 174.990 -0.090 0.000 1.189 25 C CA 0.234 59.197 59.018 -0.092 0.000 1.877 25 C CB 1.557 29.273 27.740 -0.041 0.000 2.348 25 C HN 0.932 nan 8.230 nan 0.000 0.508 26 T N -2.675 111.838 114.554 -0.070 0.000 3.040 26 T HA 0.276 4.625 4.350 -0.002 0.000 0.266 26 T C 0.208 174.891 174.700 -0.028 0.000 1.005 26 T CA 0.226 62.295 62.100 -0.051 0.000 0.906 26 T CB -0.136 68.702 68.868 -0.051 0.000 1.082 26 T HN 0.911 nan 8.240 nan 0.000 0.531 27 T N -1.826 112.714 114.554 -0.024 0.000 2.889 27 T HA 0.513 4.862 4.350 -0.002 0.000 0.315 27 T C -2.812 171.883 174.700 -0.008 0.000 1.291 27 T CA -1.374 60.717 62.100 -0.014 0.000 1.028 27 T CB 1.856 70.711 68.868 -0.021 0.000 1.235 27 T HN -0.350 nan 8.240 nan 0.000 0.491 28 P HA -0.034 nan 4.420 nan 0.000 0.218 28 P C 1.570 178.862 177.300 -0.013 0.000 1.148 28 P CA 0.752 63.857 63.100 0.008 0.000 0.822 28 P CB 0.153 31.858 31.700 0.008 0.000 0.784 29 R N 0.076 120.562 120.500 -0.023 0.000 2.066 29 R HA -0.141 4.198 4.340 -0.002 0.000 0.232 29 R C 2.111 178.381 176.300 -0.051 0.000 1.131 29 R CA 1.523 57.601 56.100 -0.036 0.000 0.955 29 R CB -0.364 29.915 30.300 -0.035 0.000 0.851 29 R HN 0.181 nan 8.270 nan 0.000 0.432 30 E N -0.161 120.009 120.200 -0.050 0.000 2.058 30 E HA -0.223 4.126 4.350 -0.002 0.000 0.194 30 E C 1.925 178.486 176.600 -0.066 0.000 0.997 30 E CA 1.336 57.697 56.400 -0.065 0.000 0.801 30 E CB -0.138 29.526 29.700 -0.061 0.000 0.746 30 E HN 0.433 nan 8.360 nan 0.000 0.450 31 A N 2.051 124.845 122.820 -0.043 0.000 1.849 31 A HA -0.323 3.996 4.320 -0.002 0.000 0.217 31 A C 2.132 179.660 177.584 -0.094 0.000 1.202 31 A CA 2.247 54.262 52.037 -0.037 0.000 0.629 31 A CB -0.931 18.077 19.000 0.013 0.000 0.834 31 A HN 0.480 nan 8.150 nan 0.000 0.447 32 E N -0.209 119.934 120.200 -0.096 0.000 2.110 32 E HA -0.254 4.095 4.350 -0.002 0.000 0.193 32 E C 1.676 178.166 176.600 -0.182 0.000 0.988 32 E CA 1.490 57.798 56.400 -0.153 0.000 0.804 32 E CB -0.456 29.184 29.700 -0.100 0.000 0.745 32 E HN 0.738 nan 8.360 nan 0.000 0.458 33 E N 0.436 120.558 120.200 -0.130 0.000 2.338 33 E HA -0.084 4.265 4.350 -0.002 0.000 0.197 33 E C 1.921 178.436 176.600 -0.143 0.000 1.007 33 E CA 0.703 57.028 56.400 -0.125 0.000 0.849 33 E CB -0.013 29.627 29.700 -0.101 0.000 0.774 33 E HN 0.474 nan 8.360 nan 0.000 0.506 34 A N 1.031 123.766 122.820 -0.142 0.000 2.014 34 A HA 0.018 4.337 4.320 -0.002 0.000 0.218 34 A C 2.320 179.833 177.584 -0.119 0.000 1.163 34 A CA 1.121 53.111 52.037 -0.078 0.000 0.652 34 A CB -0.320 18.703 19.000 0.039 0.000 0.808 34 A HN 0.291 nan 8.150 nan 0.000 0.449 35 A N -0.072 122.527 122.820 -0.369 0.000 1.892 35 A HA -0.153 4.166 4.320 -0.002 0.000 0.218 35 A C 2.448 179.857 177.584 -0.291 0.000 1.188 35 A CA 2.314 53.876 52.037 -0.791 0.000 0.631 35 A CB -0.889 17.328 19.000 -1.304 0.000 0.822 35 A HN 0.457 nan 8.150 nan 0.000 0.447 36 S N -0.145 115.469 115.700 -0.144 0.000 2.368 36 S HA -0.118 4.351 4.470 -0.002 0.000 0.224 36 S C 1.859 176.499 174.600 0.066 0.000 1.029 36 S CA 1.397 59.606 58.200 0.014 0.000 0.988 36 S CB -0.248 62.945 63.200 -0.012 0.000 0.838 36 S HN 0.670 nan 8.310 nan 0.000 0.462 37 K N 1.024 121.448 120.400 0.039 0.000 2.211 37 K HA -0.037 4.282 4.320 -0.002 0.000 0.204 37 K C 1.833 178.567 176.600 0.223 0.000 1.047 37 K CA 1.067 57.406 56.287 0.087 0.000 0.935 37 K CB -0.395 32.086 32.500 -0.032 0.000 0.728 37 K HN 0.395 nan 8.250 nan 0.000 0.452 38 I N 0.140 120.862 120.570 0.253 0.000 2.277 38 I HA -0.093 4.075 4.170 -0.002 0.000 0.243 38 I C 1.433 177.695 176.117 0.241 0.000 1.094 38 I CA 1.012 62.468 61.300 0.261 0.000 1.393 38 I CB -0.190 37.985 38.000 0.292 0.000 1.078 38 I HN 0.378 nan 8.210 nan 0.000 0.417 39 G N -0.123 108.860 108.800 0.306 0.000 2.260 39 G HA2 0.259 4.218 3.960 -0.002 0.000 0.250 39 G HA3 0.259 4.218 3.960 -0.002 0.000 0.250 39 G C -1.296 173.812 174.900 0.346 0.000 1.340 39 G CA -0.279 44.967 45.100 0.244 0.000 1.056 39 G HN 0.390 nan 8.290 nan 0.000 0.471 40 A N -0.045 122.861 122.820 0.143 0.000 2.327 40 A HA 0.792 5.111 4.320 -0.002 0.000 0.283 40 A C 1.227 178.565 177.584 -0.410 0.000 1.127 40 A CA 1.073 53.112 52.037 0.003 0.000 0.810 40 A CB 0.390 19.363 19.000 -0.045 0.000 1.066 40 A HN 2.291 nan 8.150 nan 0.000 0.492 41 G N 1.305 109.463 108.800 -1.070 0.000 2.527 41 G HA2 0.424 4.383 3.960 -0.002 0.000 0.279 41 G HA3 0.424 4.383 3.960 -0.002 0.000 0.279 41 G C -1.820 172.615 174.900 -0.774 0.000 1.374 41 G CA -0.526 43.505 45.100 -1.781 0.000 1.053 41 G HN 0.692 nan 8.290 nan 0.000 0.539 42 P HA 0.208 nan 4.420 nan 0.000 0.274 42 P C -0.631 176.282 177.300 -0.646 0.000 1.256 42 P CA -0.140 62.568 63.100 -0.654 0.000 0.795 42 P CB 0.967 32.503 31.700 -0.273 0.000 1.038 43 W N -1.116 120.166 121.300 -0.031 0.000 2.820 43 W HA 0.448 5.106 4.660 -0.002 0.000 0.350 43 W C -1.080 175.394 176.519 -0.075 0.000 1.116 43 W CA -0.698 56.620 57.345 -0.044 0.000 1.146 43 W CB 1.797 31.235 29.460 -0.036 0.000 1.433 43 W HN -0.066 nan 8.180 nan 0.000 0.561 44 V N 2.724 122.730 119.914 0.152 0.000 2.378 44 V HA 0.246 4.365 4.120 -0.002 0.000 0.288 44 V C -0.016 176.038 176.094 -0.066 0.000 1.016 44 V CA -0.909 61.397 62.300 0.010 0.000 0.840 44 V CB 1.030 32.852 31.823 -0.003 0.000 0.994 44 V HN 0.325 nan 8.190 nan 0.000 0.431 45 V N 2.853 122.625 119.914 -0.238 0.000 2.427 45 V HA 0.738 4.857 4.120 -0.002 0.000 0.286 45 V C -0.423 175.456 176.094 -0.359 0.000 1.034 45 V CA -0.646 61.414 62.300 -0.399 0.000 0.893 45 V CB 1.269 32.538 31.823 -0.923 0.000 0.982 45 V HN 0.882 nan 8.190 nan 0.000 0.452 46 K N 4.168 124.508 120.400 -0.101 0.000 2.541 46 K HA 0.531 4.850 4.320 -0.002 0.000 0.250 46 K C -1.162 175.477 176.600 0.066 0.000 0.950 46 K CA -0.442 55.845 56.287 0.000 0.000 0.805 46 K CB 1.937 34.433 32.500 -0.007 0.000 1.166 46 K HN 0.799 nan 8.250 nan 0.000 0.430 47 C N 2.581 121.899 119.300 0.030 0.000 2.662 47 C HA 0.073 4.532 4.460 -0.002 0.000 0.420 47 C C 0.365 175.316 174.990 -0.065 0.000 1.314 47 C CA -0.398 58.563 59.018 -0.095 0.000 1.963 47 C CB -0.198 27.305 27.740 -0.394 0.000 2.686 47 C HN 0.573 nan 8.230 nan 0.000 0.609 48 Q N 2.436 122.196 119.800 -0.066 0.000 2.398 48 Q HA 0.559 4.898 4.340 -0.002 0.000 0.251 48 Q C -0.357 175.624 176.000 -0.031 0.000 0.999 48 Q CA -0.019 55.758 55.803 -0.043 0.000 0.874 48 Q CB 1.273 29.934 28.738 -0.129 0.000 1.215 48 Q HN 0.732 nan 8.270 nan 0.000 0.470 49 V N -1.118 118.870 119.914 0.124 0.000 3.049 49 V HA 0.381 4.500 4.120 -0.002 0.000 0.309 49 V C 0.647 176.860 176.094 0.199 0.000 1.148 49 V CA -0.824 61.554 62.300 0.131 0.000 0.990 49 V CB 1.764 33.584 31.823 -0.004 0.000 1.039 49 V HN 0.817 nan 8.190 nan 0.000 0.430 50 H N 1.633 120.723 119.070 0.035 0.000 2.423 50 H HA 0.259 4.814 4.556 -0.002 0.000 0.297 50 H C 1.532 176.825 175.328 -0.059 0.000 1.075 50 H CA 0.935 56.941 56.048 -0.070 0.000 1.342 50 H CB 0.376 30.058 29.762 -0.133 0.000 1.395 50 H HN 0.940 nan 8.280 nan 0.000 0.530 51 A N 0.912 123.771 122.820 0.064 0.000 2.327 51 A HA 0.447 4.766 4.320 -0.002 0.000 0.255 51 A C 0.981 178.524 177.584 -0.068 0.000 1.099 51 A CA 0.216 52.241 52.037 -0.019 0.000 0.801 51 A CB 0.124 19.093 19.000 -0.052 0.000 1.062 51 A HN 0.373 nan 8.150 nan 0.000 0.496 52 G N -2.139 106.577 108.800 -0.139 0.000 2.795 52 G HA2 0.553 4.512 3.960 -0.002 0.000 0.267 52 G HA3 0.553 4.512 3.960 -0.002 0.000 0.267 52 G C 0.876 175.536 174.900 -0.401 0.000 1.362 52 G CA -0.179 44.813 45.100 -0.181 0.000 1.048 52 G HN 2.218 nan 8.290 nan 0.000 0.547 53 G N -1.114 107.462 108.800 -0.374 0.000 2.153 53 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.252 53 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.252 53 G C 1.257 176.020 174.900 -0.227 0.000 0.994 53 G CA 0.893 45.715 45.100 -0.464 0.000 0.698 53 G HN 0.707 nan 8.290 nan 0.000 0.521 54 R N -0.002 120.404 120.500 -0.158 0.000 2.120 54 R HA 0.015 4.354 4.340 -0.002 0.000 0.234 54 R C 2.950 179.215 176.300 -0.058 0.000 1.123 54 R CA 1.439 57.466 56.100 -0.122 0.000 0.975 54 R CB -0.399 29.835 30.300 -0.111 0.000 0.866 54 R HN 0.441 nan 8.270 nan 0.000 0.446 55 G N 1.765 110.554 108.800 -0.018 0.000 2.453 55 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.215 55 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.215 55 G C 1.141 176.074 174.900 0.055 0.000 1.201 55 G CA 0.707 45.824 45.100 0.028 0.000 0.784 55 G HN 0.232 nan 8.290 nan 0.000 0.545 56 K N 0.729 121.170 120.400 0.069 0.000 2.074 56 K HA -0.075 4.244 4.320 -0.002 0.000 0.209 56 K C 2.711 179.367 176.600 0.093 0.000 1.048 56 K CA 1.179 57.526 56.287 0.099 0.000 0.926 56 K CB -0.270 32.324 32.500 0.158 0.000 0.713 56 K HN 0.288 nan 8.250 nan 0.000 0.444 57 A N 0.409 123.266 122.820 0.062 0.000 2.209 57 A HA 0.109 4.428 4.320 -0.002 0.000 0.212 57 A C 1.411 179.079 177.584 0.140 0.000 1.158 57 A CA 0.972 53.056 52.037 0.079 0.000 0.742 57 A CB -0.482 18.526 19.000 0.014 0.000 0.790 57 A HN 0.469 nan 8.150 nan 0.000 0.472 58 G N -2.234 106.647 108.800 0.134 0.000 2.147 58 G HA2 -0.129 3.830 3.960 -0.002 0.000 0.244 58 G HA3 -0.129 3.830 3.960 -0.002 0.000 0.244 58 G C 0.936 175.992 174.900 0.260 0.000 1.005 58 G CA 0.409 45.648 45.100 0.232 0.000 0.713 58 G HN 1.318 nan 8.290 nan 0.000 0.515 59 G N -1.302 107.494 108.800 -0.007 0.000 2.985 59 G HA2 0.459 4.418 3.960 -0.002 0.000 0.209 59 G HA3 0.459 4.418 3.960 -0.002 0.000 0.209 59 G C 0.274 175.196 174.900 0.035 0.000 1.165 59 G CA 0.836 45.764 45.100 -0.286 0.000 0.776 59 G HN 1.057 nan 8.290 nan 0.000 0.541 60 V N 0.586 120.564 119.914 0.107 0.000 2.686 60 V HA 0.596 4.715 4.120 -0.002 0.000 0.306 60 V C -0.928 175.191 176.094 0.042 0.000 1.065 60 V CA -0.935 61.389 62.300 0.040 0.000 0.894 60 V CB 2.255 34.081 31.823 0.005 0.000 1.004 60 V HN 0.023 nan 8.190 nan 0.000 0.424 61 K N 2.655 122.994 120.400 -0.100 0.000 2.536 61 K HA 0.693 5.012 4.320 -0.002 0.000 0.269 61 K C -1.653 174.883 176.600 -0.106 0.000 0.965 61 K CA -0.740 55.508 56.287 -0.065 0.000 0.860 61 K CB 2.857 35.341 32.500 -0.028 0.000 1.423 61 K HN 0.333 nan 8.250 nan 0.000 0.438 62 V N 1.956 121.849 119.914 -0.035 0.000 2.384 62 V HA 0.387 4.506 4.120 -0.002 0.000 0.287 62 V C 0.051 176.150 176.094 0.009 0.000 1.020 62 V CA -0.798 61.491 62.300 -0.019 0.000 0.850 62 V CB 1.438 33.252 31.823 -0.015 0.000 0.987 62 V HN 0.596 nan 8.190 nan 0.000 0.436 63 V N 2.518 122.461 119.914 0.050 0.000 3.166 63 V HA 0.785 4.904 4.120 -0.002 0.000 0.317 63 V C -0.109 176.062 176.094 0.128 0.000 1.136 63 V CA -0.785 61.581 62.300 0.108 0.000 1.035 63 V CB 2.336 34.251 31.823 0.154 0.000 1.110 63 V HN 0.875 nan 8.190 nan 0.000 0.450 64 N N -0.266 118.524 118.700 0.149 0.000 2.547 64 N HA 0.412 5.151 4.740 -0.002 0.000 0.285 64 N C -0.564 175.103 175.510 0.261 0.000 1.600 64 N CA 0.300 53.380 53.050 0.051 0.000 0.872 64 N CB 0.481 38.941 38.487 -0.044 0.000 1.412 64 N HN 1.253 nan 8.380 nan 0.000 0.489 65 S N -1.413 114.612 115.700 0.542 0.000 2.578 65 S HA 0.301 4.770 4.470 -0.002 0.000 0.285 65 S C 0.057 174.800 174.600 0.237 0.000 1.126 65 S CA -0.927 57.525 58.200 0.421 0.000 0.878 65 S CB 1.280 64.600 63.200 0.201 0.000 1.091 65 S HN 0.065 nan 8.310 nan 0.000 0.450 66 K N 1.051 121.490 120.400 0.065 0.000 2.211 66 K HA -0.148 4.171 4.320 -0.002 0.000 0.204 66 K C 1.276 177.866 176.600 -0.016 0.000 1.047 66 K CA 1.946 58.171 56.287 -0.104 0.000 0.935 66 K CB -0.210 32.223 32.500 -0.111 0.000 0.728 66 K HN 0.613 nan 8.250 nan 0.000 0.452 67 E N 1.090 121.313 120.200 0.039 0.000 2.077 67 E HA -0.171 4.178 4.350 -0.002 0.000 0.193 67 E C 1.584 178.223 176.600 0.065 0.000 0.989 67 E CA 1.388 57.815 56.400 0.045 0.000 0.800 67 E CB -0.172 29.560 29.700 0.053 0.000 0.746 67 E HN 0.273 nan 8.360 nan 0.000 0.452 68 D N 0.172 120.629 120.400 0.094 0.000 2.097 68 D HA -0.096 4.543 4.640 -0.002 0.000 0.197 68 D C 2.141 178.526 176.300 0.140 0.000 0.984 68 D CA 0.734 54.808 54.000 0.122 0.000 0.826 68 D CB -0.310 40.572 40.800 0.137 0.000 0.973 68 D HN 0.179 nan 8.370 nan 0.000 0.460 69 I N 0.906 121.529 120.570 0.090 0.000 2.087 69 I HA -0.351 3.818 4.170 -0.002 0.000 0.240 69 I C 2.679 178.869 176.117 0.122 0.000 1.054 69 I CA 1.320 62.660 61.300 0.066 0.000 1.311 69 I CB -0.314 37.641 38.000 -0.076 0.000 1.024 69 I HN -0.052 nan 8.210 nan 0.000 0.402 70 R N 1.359 121.892 120.500 0.057 0.000 2.113 70 R HA -0.232 4.107 4.340 -0.002 0.000 0.244 70 R C 2.265 178.615 176.300 0.083 0.000 1.142 70 R CA 2.116 58.247 56.100 0.052 0.000 0.953 70 R CB -0.625 29.686 30.300 0.018 0.000 0.860 70 R HN 0.414 nan 8.270 nan 0.000 0.438 71 A N -0.082 122.795 122.820 0.095 0.000 1.865 71 A HA -0.192 4.127 4.320 -0.002 0.000 0.217 71 A C 2.194 179.847 177.584 0.114 0.000 1.191 71 A CA 1.604 53.690 52.037 0.082 0.000 0.623 71 A CB -1.041 18.011 19.000 0.086 0.000 0.826 71 A HN 0.548 nan 8.150 nan 0.000 0.444 72 F N 0.924 120.908 119.950 0.057 0.000 2.069 72 F HA -0.152 4.374 4.527 -0.002 0.000 0.298 72 F C 2.574 178.479 175.800 0.174 0.000 1.113 72 F CA 1.598 59.678 58.000 0.133 0.000 1.214 72 F CB -0.477 38.628 39.000 0.175 0.000 0.978 72 F HN 0.263 nan 8.300 nan 0.000 0.474 73 A N -0.171 122.848 122.820 0.331 0.000 1.883 73 A HA -0.274 4.045 4.320 -0.002 0.000 0.217 73 A C 2.080 179.695 177.584 0.051 0.000 1.186 73 A CA 1.932 54.088 52.037 0.198 0.000 0.624 73 A CB -1.153 17.943 19.000 0.160 0.000 0.822 73 A HN 0.527 nan 8.150 nan 0.000 0.444 74 E N -0.138 120.075 120.200 0.022 0.000 2.130 74 E HA -0.257 4.092 4.350 -0.002 0.000 0.196 74 E C 1.875 178.414 176.600 -0.102 0.000 0.998 74 E CA 1.661 58.043 56.400 -0.030 0.000 0.806 74 E CB -0.206 29.479 29.700 -0.025 0.000 0.738 74 E HN 0.703 nan 8.360 nan 0.000 0.459 75 N N -1.124 117.459 118.700 -0.195 0.000 2.300 75 N HA -0.095 4.644 4.740 -0.002 0.000 0.179 75 N C 1.089 176.293 175.510 -0.509 0.000 1.016 75 N CA 1.273 54.082 53.050 -0.402 0.000 0.876 75 N CB -0.075 38.064 38.487 -0.580 0.000 0.979 75 N HN 0.249 nan 8.380 nan 0.000 0.432 76 W N 0.177 121.307 121.300 -0.283 0.000 2.699 76 W HA 0.395 5.054 4.660 -0.002 0.000 0.267 76 W C 0.063 176.493 176.519 -0.147 0.000 1.182 76 W CA -0.666 56.526 57.345 -0.254 0.000 1.453 76 W CB -0.065 29.156 29.460 -0.399 0.000 1.054 76 W HN -0.176 nan 8.180 nan 0.000 0.595 77 L N 2.071 123.365 121.223 0.119 0.000 2.700 77 L HA 0.056 4.395 4.340 -0.002 0.000 0.272 77 L C 1.350 178.243 176.870 0.038 0.000 1.176 77 L CA 1.452 56.330 54.840 0.063 0.000 0.961 77 L CB -0.674 41.405 42.059 0.034 0.000 1.249 77 L HN 0.545 nan 8.230 nan 0.000 0.487 78 G N 2.475 111.300 108.800 0.043 0.000 2.313 78 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.215 78 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.215 78 G C 0.444 175.368 174.900 0.041 0.000 1.023 78 G CA -0.096 45.020 45.100 0.027 0.000 0.626 78 G HN 0.512 nan 8.290 nan 0.000 0.503 79 K N 0.477 120.919 120.400 0.070 0.000 2.140 79 K HA 0.689 5.007 4.320 -0.002 0.000 0.237 79 K C 0.355 177.042 176.600 0.144 0.000 1.045 79 K CA -0.353 55.990 56.287 0.094 0.000 0.896 79 K CB 0.303 32.853 32.500 0.083 0.000 1.122 79 K HN 0.261 nan 8.250 nan 0.000 0.503 80 R N 1.438 122.033 120.500 0.159 0.000 2.451 80 R HA 0.273 4.612 4.340 -0.002 0.000 0.307 80 R C -1.264 175.144 176.300 0.181 0.000 0.965 80 R CA -0.945 55.232 56.100 0.128 0.000 0.865 80 R CB 1.102 31.448 30.300 0.077 0.000 1.174 80 R HN 0.288 nan 8.270 nan 0.000 0.455 81 L N 3.757 125.037 121.223 0.095 0.000 2.367 81 L HA 0.262 4.601 4.340 -0.002 0.000 0.275 81 L C -0.783 176.094 176.870 0.012 0.000 1.129 81 L CA 0.006 54.852 54.840 0.009 0.000 0.839 81 L CB 1.360 43.238 42.059 -0.301 0.000 1.133 81 L HN 0.358 nan 8.230 nan 0.000 0.453 82 V N 5.073 125.017 119.914 0.051 0.000 2.350 82 V HA 0.554 4.673 4.120 -0.002 0.000 0.285 82 V C 0.350 176.450 176.094 0.009 0.000 1.014 82 V CA -0.129 62.191 62.300 0.032 0.000 0.831 82 V CB 1.180 33.040 31.823 0.061 0.000 1.000 82 V HN 0.980 nan 8.190 nan 0.000 0.433 83 T N 1.011 115.540 114.554 -0.042 0.000 2.870 83 T HA 0.437 4.786 4.350 -0.002 0.000 0.277 83 T C 0.856 175.525 174.700 -0.051 0.000 1.000 83 T CA -0.303 61.738 62.100 -0.097 0.000 0.982 83 T CB 1.168 69.884 68.868 -0.254 0.000 1.249 83 T HN 0.589 nan 8.240 nan 0.000 0.589 84 Y N -0.744 119.569 120.300 0.022 0.000 2.616 84 Y HA 0.299 4.848 4.550 -0.002 0.000 0.296 84 Y C 1.958 177.867 175.900 0.014 0.000 1.154 84 Y CA 0.331 58.442 58.100 0.018 0.000 1.325 84 Y CB -0.756 37.714 38.460 0.017 0.000 1.007 84 Y HN 0.589 nan 8.280 nan 0.000 0.542 85 Q N 0.772 120.496 119.800 -0.126 0.000 2.319 85 Q HA 0.133 4.472 4.340 -0.002 0.000 0.209 85 Q C 0.255 176.247 176.000 -0.013 0.000 0.884 85 Q CA 0.429 56.221 55.803 -0.019 0.000 0.938 85 Q CB 0.593 29.247 28.738 -0.140 0.000 1.098 85 Q HN 0.562 nan 8.270 nan 0.000 0.517 86 T N -1.481 113.059 114.554 -0.024 0.000 2.943 86 T HA 0.307 4.656 4.350 -0.002 0.000 0.284 86 T C -0.116 174.597 174.700 0.022 0.000 1.015 86 T CA -1.006 61.092 62.100 -0.004 0.000 1.042 86 T CB 1.550 70.410 68.868 -0.014 0.000 1.055 86 T HN 0.113 nan 8.240 nan 0.000 0.500 87 D N 0.726 121.140 120.400 0.024 0.000 2.361 87 D HA 0.351 4.990 4.640 -0.002 0.000 0.239 87 D C 1.465 177.786 176.300 0.035 0.000 1.200 87 D CA -0.272 53.746 54.000 0.030 0.000 0.915 87 D CB 0.390 41.207 40.800 0.028 0.000 1.170 87 D HN 0.662 nan 8.370 nan 0.000 0.444 88 A N 1.061 123.904 122.820 0.038 0.000 2.285 88 A HA -0.221 4.098 4.320 -0.002 0.000 0.214 88 A C 1.760 179.368 177.584 0.040 0.000 1.188 88 A CA 1.497 53.559 52.037 0.041 0.000 0.707 88 A CB -1.062 17.962 19.000 0.039 0.000 0.771 88 A HN 0.676 nan 8.150 nan 0.000 0.488 89 N N -1.039 117.684 118.700 0.038 0.000 2.236 89 N HA 0.300 5.039 4.740 -0.002 0.000 0.196 89 N C 0.851 176.384 175.510 0.039 0.000 1.114 89 N CA 1.166 54.240 53.050 0.039 0.000 0.859 89 N CB 0.097 38.607 38.487 0.039 0.000 0.982 89 N HN 0.609 nan 8.380 nan 0.000 0.493 90 G N 0.265 109.086 108.800 0.035 0.000 2.801 90 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.244 90 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.244 90 G C -0.998 173.915 174.900 0.022 0.000 1.385 90 G CA -0.320 44.797 45.100 0.029 0.000 0.894 90 G HN 0.430 nan 8.290 nan 0.000 0.562 91 Q N 0.526 120.333 119.800 0.011 0.000 2.347 91 Q HA 0.492 4.831 4.340 -0.002 0.000 0.271 91 Q C -2.382 173.622 176.000 0.006 0.000 1.064 91 Q CA -1.844 53.961 55.803 0.003 0.000 0.800 91 Q CB 3.143 31.872 28.738 -0.014 0.000 1.304 91 Q HN 0.590 nan 8.270 nan 0.000 0.438 92 P HA -0.042 nan 4.420 nan 0.000 0.266 92 P C -0.642 176.657 177.300 -0.001 0.000 1.195 92 P CA 0.080 63.190 63.100 0.017 0.000 0.768 92 P CB 0.697 32.406 31.700 0.015 0.000 0.838 93 V N 4.541 124.461 119.914 0.010 0.000 2.311 93 V HA 0.206 4.325 4.120 -0.002 0.000 0.275 93 V C 1.136 177.223 176.094 -0.012 0.000 1.022 93 V CA -0.016 62.272 62.300 -0.020 0.000 0.830 93 V CB 0.064 31.885 31.823 -0.003 0.000 1.012 93 V HN 0.541 nan 8.190 nan 0.000 0.452 94 N N 3.239 121.910 118.700 -0.048 0.000 2.184 94 N HA 0.209 4.948 4.740 -0.002 0.000 0.206 94 N C -0.172 175.300 175.510 -0.063 0.000 1.151 94 N CA -0.167 52.860 53.050 -0.038 0.000 0.878 94 N CB 0.766 39.238 38.487 -0.025 0.000 1.014 94 N HN 0.618 nan 8.380 nan 0.000 0.512 95 Q N 0.496 120.237 119.800 -0.097 0.000 2.340 95 Q HA 0.446 4.785 4.340 -0.002 0.000 0.276 95 Q C -1.573 174.385 176.000 -0.071 0.000 1.048 95 Q CA -0.460 55.272 55.803 -0.119 0.000 0.832 95 Q CB 2.639 31.243 28.738 -0.223 0.000 1.373 95 Q HN 0.001 nan 8.270 nan 0.000 0.409 96 I N 2.560 123.111 120.570 -0.032 0.000 2.389 96 I HA 0.293 4.462 4.170 -0.002 0.000 0.288 96 I C -0.947 175.169 176.117 -0.002 0.000 0.999 96 I CA -0.786 60.547 61.300 0.055 0.000 1.129 96 I CB 1.258 39.363 38.000 0.175 0.000 1.288 96 I HN 0.573 nan 8.210 nan 0.000 0.444 97 L N 8.824 130.049 121.223 0.002 0.000 2.290 97 L HA 0.452 4.791 4.340 -0.002 0.000 0.284 97 L C -0.569 176.293 176.870 -0.012 0.000 1.078 97 L CA 0.094 54.924 54.840 -0.016 0.000 0.815 97 L CB 1.160 43.235 42.059 0.027 0.000 1.162 97 L HN 0.294 nan 8.230 nan 0.000 0.435 98 V N 6.069 125.974 119.914 -0.016 0.000 2.376 98 V HA 0.522 4.641 4.120 -0.002 0.000 0.287 98 V C -0.198 175.882 176.094 -0.024 0.000 1.015 98 V CA -0.544 61.748 62.300 -0.014 0.000 0.834 98 V CB 0.916 32.729 31.823 -0.016 0.000 1.001 98 V HN 0.918 nan 8.190 nan 0.000 0.428 99 E N 3.830 124.033 120.200 0.005 0.000 2.393 99 E HA 0.891 5.239 4.350 -0.002 0.000 0.265 99 E C -0.482 176.174 176.600 0.093 0.000 0.941 99 E CA -1.208 55.190 56.400 -0.003 0.000 0.801 99 E CB 2.087 31.766 29.700 -0.035 0.000 1.313 99 E HN 0.584 nan 8.360 nan 0.000 0.435 100 A N 0.611 123.473 122.820 0.070 0.000 2.371 100 A HA 0.551 4.870 4.320 -0.002 0.000 0.257 100 A C 0.239 177.834 177.584 0.019 0.000 1.089 100 A CA 0.066 52.150 52.037 0.078 0.000 0.794 100 A CB 0.211 19.239 19.000 0.046 0.000 1.029 100 A HN 0.679 nan 8.150 nan 0.000 0.488 101 A N 1.807 124.612 122.820 -0.025 0.000 2.445 101 A HA 0.541 4.860 4.320 -0.002 0.000 0.242 101 A C 0.534 178.098 177.584 -0.033 0.000 1.075 101 A CA 0.256 52.269 52.037 -0.041 0.000 0.777 101 A CB -0.174 18.774 19.000 -0.088 0.000 1.013 101 A HN 0.856 nan 8.150 nan 0.000 0.493 102 T N 1.783 116.324 114.554 -0.021 0.000 2.823 102 T HA 0.320 4.669 4.350 -0.002 0.000 0.279 102 T C -0.752 173.939 174.700 -0.015 0.000 0.998 102 T CA -0.441 61.651 62.100 -0.014 0.000 0.994 102 T CB 1.082 69.948 68.868 -0.003 0.000 0.960 102 T HN 0.562 nan 8.240 nan 0.000 0.448 103 D N 3.235 123.627 120.400 -0.014 0.000 2.498 103 D HA 0.160 4.799 4.640 -0.002 0.000 0.229 103 D C 0.410 176.708 176.300 -0.003 0.000 1.188 103 D CA 0.039 54.031 54.000 -0.012 0.000 1.028 103 D CB 0.062 40.854 40.800 -0.014 0.000 1.087 103 D HN 0.493 nan 8.370 nan 0.000 0.510 104 I N 1.512 122.081 120.570 -0.000 0.000 2.587 104 I HA -0.038 4.131 4.170 -0.002 0.000 0.284 104 I C 1.422 177.544 176.117 0.008 0.000 1.134 104 I CA -0.068 61.236 61.300 0.007 0.000 1.410 104 I CB 1.122 39.129 38.000 0.011 0.000 1.392 104 I HN 0.229 nan 8.210 nan 0.000 0.545 105 A N 6.741 129.568 122.820 0.012 0.000 1.944 105 A HA 0.181 4.500 4.320 -0.002 0.000 0.207 105 A C 0.853 178.447 177.584 0.017 0.000 1.265 105 A CA 0.576 52.620 52.037 0.012 0.000 0.712 105 A CB 0.383 19.390 19.000 0.012 0.000 0.915 105 A HN 0.699 nan 8.150 nan 0.000 0.470 106 K N 0.164 120.577 120.400 0.022 0.000 2.527 106 K HA 0.441 4.760 4.320 -0.002 0.000 0.260 106 K C -1.847 174.774 176.600 0.035 0.000 0.937 106 K CA -0.424 55.880 56.287 0.027 0.000 0.826 106 K CB 1.695 34.211 32.500 0.027 0.000 1.359 106 K HN 0.256 nan 8.250 nan 0.000 0.434 107 E N 3.625 123.850 120.200 0.042 0.000 2.145 107 E HA 0.355 4.704 4.350 -0.002 0.000 0.270 107 E C -0.755 175.890 176.600 0.074 0.000 0.906 107 E CA -0.569 55.864 56.400 0.054 0.000 0.761 107 E CB 1.507 31.239 29.700 0.053 0.000 1.116 107 E HN 0.338 nan 8.360 nan 0.000 0.408 108 L N 2.051 123.328 121.223 0.089 0.000 2.298 108 L HA 0.572 4.911 4.340 -0.002 0.000 0.268 108 L C -0.939 176.033 176.870 0.169 0.000 1.010 108 L CA -1.310 53.606 54.840 0.127 0.000 0.812 108 L CB 0.988 43.126 42.059 0.132 0.000 1.331 108 L HN 0.523 nan 8.230 nan 0.000 0.450 109 Y N 1.297 121.642 120.300 0.076 0.000 2.361 109 Y HA 0.654 5.202 4.550 -0.002 0.000 0.337 109 Y C -1.519 174.447 175.900 0.109 0.000 0.965 109 Y CA -0.909 57.233 58.100 0.070 0.000 1.091 109 Y CB 1.657 40.141 38.460 0.040 0.000 1.182 109 Y HN 0.349 nan 8.280 nan 0.000 0.450 110 L N 5.899 126.850 121.223 -0.453 0.000 2.410 110 L HA 0.987 5.326 4.340 -0.002 0.000 0.270 110 L C -0.715 175.864 176.870 -0.485 0.000 0.983 110 L CA -0.168 54.556 54.840 -0.193 0.000 0.822 110 L CB 1.979 44.008 42.059 -0.051 0.000 1.285 110 L HN 0.809 nan 8.230 nan 0.000 0.409 111 G N 2.729 111.430 108.800 -0.165 0.000 2.660 111 G HA2 0.880 4.839 3.960 -0.002 0.000 0.290 111 G HA3 0.880 4.839 3.960 -0.002 0.000 0.290 111 G C -2.185 172.535 174.900 -0.301 0.000 1.432 111 G CA -0.129 44.857 45.100 -0.190 0.000 0.807 111 G HN 0.979 nan 8.290 nan 0.000 0.485 112 A N -0.838 121.718 122.820 -0.441 0.000 2.574 112 A HA 1.003 5.322 4.320 -0.002 0.000 0.297 112 A C -0.520 176.874 177.584 -0.315 0.000 1.062 112 A CA -0.083 51.500 52.037 -0.757 0.000 0.686 112 A CB 1.653 19.498 19.000 -1.926 0.000 1.285 112 A HN 2.341 nan 8.150 nan 0.000 0.403 113 V N -1.865 117.878 119.914 -0.286 0.000 3.253 113 V HA 0.787 4.906 4.120 -0.002 0.000 0.300 113 V C -0.941 175.128 176.094 -0.042 0.000 1.398 113 V CA -0.897 61.398 62.300 -0.008 0.000 1.067 113 V CB 1.336 33.171 31.823 0.020 0.000 1.102 113 V HN 0.967 nan 8.190 nan 0.000 0.455 114 V N 2.183 122.158 119.914 0.101 0.000 2.320 114 V HA 0.313 4.432 4.120 -0.002 0.000 0.265 114 V C 0.105 176.219 176.094 0.034 0.000 1.048 114 V CA 0.083 62.428 62.300 0.075 0.000 0.865 114 V CB 0.551 32.454 31.823 0.134 0.000 1.043 114 V HN 0.971 nan 8.190 nan 0.000 0.474 115 D N 5.067 125.474 120.400 0.012 0.000 2.349 115 D HA 0.052 4.691 4.640 -0.002 0.000 0.266 115 D C 1.378 177.689 176.300 0.018 0.000 1.293 115 D CA 0.019 54.026 54.000 0.012 0.000 0.926 115 D CB 0.712 41.517 40.800 0.009 0.000 1.090 115 D HN 0.406 nan 8.370 nan 0.000 0.502 116 R N 2.308 122.818 120.500 0.016 0.000 2.120 116 R HA -0.128 4.211 4.340 -0.002 0.000 0.234 116 R C 2.001 178.309 176.300 0.014 0.000 1.123 116 R CA 0.811 56.921 56.100 0.016 0.000 0.975 116 R CB -0.240 30.067 30.300 0.011 0.000 0.866 116 R HN 0.376 nan 8.270 nan 0.000 0.446 117 S N 0.672 116.379 115.700 0.012 0.000 2.345 117 S HA -0.103 4.365 4.470 -0.002 0.000 0.219 117 S C 1.944 176.553 174.600 0.015 0.000 1.031 117 S CA 1.707 59.914 58.200 0.012 0.000 0.984 117 S CB -0.046 63.160 63.200 0.009 0.000 0.874 117 S HN 0.459 nan 8.310 nan 0.000 0.451 118 S N 0.423 116.134 115.700 0.018 0.000 2.558 118 S HA 0.261 4.730 4.470 -0.002 0.000 0.217 118 S C 0.561 175.176 174.600 0.025 0.000 0.975 118 S CA -0.066 58.147 58.200 0.022 0.000 0.912 118 S CB -0.423 62.791 63.200 0.025 0.000 0.776 118 S HN 0.590 nan 8.310 nan 0.000 0.526 119 R N 0.922 121.437 120.500 0.025 0.000 3.333 119 R HA -0.108 4.231 4.340 -0.002 0.000 0.256 119 R C -0.695 175.625 176.300 0.033 0.000 1.010 119 R CA 0.515 56.633 56.100 0.029 0.000 0.680 119 R CB -1.371 28.945 30.300 0.027 0.000 1.102 119 R HN 0.409 nan 8.270 nan 0.000 0.440 120 R N -0.815 119.703 120.500 0.031 0.000 2.781 120 R HA 0.437 4.775 4.340 -0.002 0.000 0.269 120 R C -0.532 175.775 176.300 0.011 0.000 1.025 120 R CA -1.030 55.089 56.100 0.030 0.000 0.914 120 R CB 1.372 31.692 30.300 0.034 0.000 1.236 120 R HN -0.044 nan 8.270 nan 0.000 0.465 121 V N 1.915 121.822 119.914 -0.012 0.000 2.461 121 V HA 0.271 4.390 4.120 -0.002 0.000 0.275 121 V C -0.020 176.032 176.094 -0.070 0.000 1.047 121 V CA -0.430 61.791 62.300 -0.131 0.000 0.955 121 V CB 1.425 33.088 31.823 -0.267 0.000 0.988 121 V HN 0.343 nan 8.190 nan 0.000 0.471 122 V N 6.016 125.866 119.914 -0.107 0.000 2.448 122 V HA 0.494 4.612 4.120 -0.002 0.000 0.295 122 V C -0.501 175.573 176.094 -0.032 0.000 1.025 122 V CA -0.605 61.699 62.300 0.008 0.000 0.859 122 V CB 1.614 33.444 31.823 0.012 0.000 0.988 122 V HN 0.616 nan 8.190 nan 0.000 0.431 123 F N 4.570 124.519 119.950 -0.001 0.000 2.399 123 F HA 0.725 5.252 4.527 -0.001 0.000 0.334 123 F C 0.314 176.170 175.800 0.094 0.000 1.097 123 F CA -0.473 57.564 58.000 0.061 0.000 1.076 123 F CB 1.750 40.873 39.000 0.205 0.000 1.162 123 F HN 0.290 nan 8.300 nan 0.000 0.495 124 M N 3.355 123.103 119.600 0.247 0.000 2.395 124 M HA 0.733 5.212 4.480 -0.002 0.000 0.307 124 M C -0.927 175.582 176.300 0.348 0.000 1.091 124 M CA -0.634 54.813 55.300 0.245 0.000 0.919 124 M CB 2.336 35.044 32.600 0.180 0.000 1.662 124 M HN 0.575 nan 8.290 nan 0.000 0.440 125 A N 1.646 124.653 122.820 0.310 0.000 2.414 125 A HA 0.945 5.264 4.320 -0.002 0.000 0.306 125 A C -0.993 176.742 177.584 0.252 0.000 1.054 125 A CA -0.648 51.597 52.037 0.346 0.000 0.724 125 A CB 2.058 21.255 19.000 0.329 0.000 1.267 125 A HN 0.723 nan 8.150 nan 0.000 0.418 126 S N -0.653 115.198 115.700 0.252 0.000 2.570 126 S HA 0.575 5.043 4.470 -0.002 0.000 0.270 126 S C 0.639 175.316 174.600 0.128 0.000 1.149 126 S CA 0.348 58.618 58.200 0.117 0.000 0.837 126 S CB 1.301 64.493 63.200 -0.014 0.000 1.124 126 S HN 1.452 nan 8.310 nan 0.000 0.465 127 T N -0.047 114.550 114.554 0.072 0.000 3.129 127 T HA 0.242 4.591 4.350 -0.002 0.000 0.251 127 T C 0.058 174.787 174.700 0.049 0.000 1.117 127 T CA 0.132 62.270 62.100 0.063 0.000 1.034 127 T CB -0.156 68.741 68.868 0.048 0.000 0.968 127 T HN 0.458 nan 8.240 nan 0.000 0.526 128 E N 2.481 122.701 120.200 0.032 0.000 2.325 128 E HA 0.351 4.700 4.350 -0.002 0.000 0.295 128 E C 0.864 177.503 176.600 0.065 0.000 1.461 128 E CA -0.352 56.056 56.400 0.014 0.000 1.698 128 E CB -0.165 29.503 29.700 -0.053 0.000 1.496 128 E HN 0.615 nan 8.360 nan 0.000 0.474 129 G N -0.594 108.266 108.800 0.099 0.000 2.634 129 G HA2 0.327 4.286 3.960 -0.002 0.000 0.255 129 G HA3 0.327 4.286 3.960 -0.002 0.000 0.255 129 G C 1.013 175.972 174.900 0.099 0.000 1.205 129 G CA -0.033 45.147 45.100 0.134 0.000 0.884 129 G HN 0.405 nan 8.290 nan 0.000 0.549 130 G N -2.144 106.722 108.800 0.110 0.000 2.187 130 G HA2 -0.128 3.831 3.960 -0.002 0.000 0.261 130 G HA3 -0.128 3.831 3.960 -0.002 0.000 0.261 130 G C 0.143 175.088 174.900 0.075 0.000 1.000 130 G CA 0.666 45.817 45.100 0.085 0.000 0.718 130 G HN 1.303 nan 8.290 nan 0.000 0.519 131 V N -0.060 119.899 119.914 0.075 0.000 2.656 131 V HA 0.443 4.562 4.120 -0.002 0.000 0.307 131 V C 0.273 176.387 176.094 0.034 0.000 1.051 131 V CA -1.464 60.858 62.300 0.037 0.000 0.893 131 V CB 1.995 33.818 31.823 -0.001 0.000 0.999 131 V HN 0.208 nan 8.190 nan 0.000 0.426 132 E N 3.683 123.899 120.200 0.026 0.000 2.603 132 E HA -0.041 4.308 4.350 -0.002 0.000 0.242 132 E C 1.175 177.746 176.600 -0.049 0.000 1.083 132 E CA 0.190 56.604 56.400 0.024 0.000 0.950 132 E CB 0.395 30.099 29.700 0.007 0.000 0.952 132 E HN 0.660 nan 8.360 nan 0.000 0.498 133 I N 3.248 123.769 120.570 -0.083 0.000 2.236 133 I HA -0.343 3.826 4.170 -0.002 0.000 0.249 133 I C 1.772 177.771 176.117 -0.196 0.000 1.102 133 I CA 1.880 63.012 61.300 -0.281 0.000 1.365 133 I CB -0.040 37.677 38.000 -0.472 0.000 1.051 133 I HN 0.583 nan 8.210 nan 0.000 0.420 134 E N 0.806 120.946 120.200 -0.101 0.000 2.150 134 E HA -0.290 4.059 4.350 -0.002 0.000 0.193 134 E C 2.306 178.853 176.600 -0.087 0.000 0.985 134 E CA 1.220 57.571 56.400 -0.080 0.000 0.814 134 E CB -0.108 29.567 29.700 -0.042 0.000 0.752 134 E HN 0.500 nan 8.360 nan 0.000 0.466 135 K N 0.169 120.518 120.400 -0.086 0.000 2.026 135 K HA -0.125 4.194 4.320 -0.002 0.000 0.208 135 K C 1.979 178.520 176.600 -0.098 0.000 1.048 135 K CA 1.474 57.712 56.287 -0.083 0.000 0.929 135 K CB 0.040 32.495 32.500 -0.075 0.000 0.713 135 K HN 0.049 nan 8.250 nan 0.000 0.439 136 V N 1.387 121.225 119.914 -0.128 0.000 2.490 136 V HA -0.215 3.904 4.120 -0.002 0.000 0.250 136 V C 2.424 178.422 176.094 -0.160 0.000 1.061 136 V CA 1.766 63.973 62.300 -0.155 0.000 1.064 136 V CB -0.687 31.016 31.823 -0.200 0.000 0.670 136 V HN 0.464 nan 8.190 nan 0.000 0.461 137 A N -0.409 122.321 122.820 -0.150 0.000 1.858 137 A HA -0.243 4.076 4.320 -0.002 0.000 0.216 137 A C 2.337 179.869 177.584 -0.088 0.000 1.190 137 A CA 1.891 53.853 52.037 -0.124 0.000 0.617 137 A CB -0.496 18.439 19.000 -0.108 0.000 0.827 137 A HN 0.521 nan 8.150 nan 0.000 0.443 138 E N -0.454 119.701 120.200 -0.074 0.000 2.072 138 E HA -0.187 4.162 4.350 -0.002 0.000 0.191 138 E C 2.030 178.603 176.600 -0.045 0.000 0.985 138 E CA 1.394 57.763 56.400 -0.052 0.000 0.801 138 E CB -0.048 29.623 29.700 -0.048 0.000 0.750 138 E HN 0.757 nan 8.360 nan 0.000 0.452 139 E N -0.465 119.701 120.200 -0.057 0.000 2.014 139 E HA -0.068 4.281 4.350 -0.002 0.000 0.190 139 E C 0.968 177.543 176.600 -0.043 0.000 0.980 139 E CA 1.398 57.772 56.400 -0.045 0.000 0.807 139 E CB 0.116 29.785 29.700 -0.052 0.000 0.770 139 E HN 0.137 nan 8.360 nan 0.000 0.451 140 T N -0.499 113.990 114.554 -0.108 0.000 3.390 140 T HA 0.215 4.564 4.350 -0.002 0.000 0.315 140 T C -2.182 172.323 174.700 -0.324 0.000 1.799 140 T CA -1.703 60.267 62.100 -0.218 0.000 1.553 140 T CB 0.956 69.640 68.868 -0.306 0.000 1.002 140 T HN -0.102 nan 8.240 nan 0.000 0.715 141 P HA -0.251 nan 4.420 nan 0.000 0.216 141 P C 1.512 178.721 177.300 -0.152 0.000 1.150 141 P CA 1.556 64.585 63.100 -0.117 0.000 0.843 141 P CB -0.244 31.443 31.700 -0.022 0.000 0.787 142 H N -0.854 118.166 119.070 -0.084 0.000 2.568 142 H HA 0.060 4.615 4.556 -0.002 0.000 0.281 142 H C 1.574 176.797 175.328 -0.175 0.000 1.028 142 H CA 0.344 56.338 56.048 -0.090 0.000 1.199 142 H CB -1.077 28.660 29.762 -0.041 0.000 1.352 142 H HN 0.218 nan 8.280 nan 0.000 0.605 143 L N 0.777 121.672 121.223 -0.546 0.000 2.592 143 L HA 0.250 4.589 4.340 -0.002 0.000 0.227 143 L C 0.436 177.011 176.870 -0.490 0.000 1.127 143 L CA 0.103 54.656 54.840 -0.479 0.000 0.884 143 L CB 0.282 42.098 42.059 -0.406 0.000 1.065 143 L HN 0.126 nan 8.230 nan 0.000 0.457 144 I N 0.099 120.412 120.570 -0.428 0.000 2.330 144 I HA 0.193 4.362 4.170 -0.002 0.000 0.286 144 I C -0.154 175.788 176.117 -0.291 0.000 1.025 144 I CA -0.520 60.589 61.300 -0.319 0.000 1.197 144 I CB 0.715 38.594 38.000 -0.202 0.000 1.358 144 I HN 0.031 nan 8.210 nan 0.000 0.467 145 H N 6.132 125.212 119.070 0.017 0.000 2.505 145 H HA 0.568 5.123 4.556 -0.002 0.000 0.351 145 H C -0.426 174.932 175.328 0.050 0.000 1.151 145 H CA -0.381 55.683 56.048 0.026 0.000 1.339 145 H CB 1.514 31.283 29.762 0.012 0.000 1.483 145 H HN 0.498 nan 8.280 nan 0.000 0.558 146 K N 0.358 120.860 120.400 0.171 0.000 2.318 146 K HA 0.682 5.001 4.320 -0.002 0.000 0.265 146 K C -1.081 175.574 176.600 0.091 0.000 1.055 146 K CA -1.003 55.362 56.287 0.129 0.000 0.896 146 K CB 2.709 35.267 32.500 0.096 0.000 1.479 146 K HN 0.411 nan 8.250 nan 0.000 0.449 147 V N -3.222 116.751 119.914 0.097 0.000 3.177 147 V HA 0.800 4.919 4.120 -0.002 0.000 0.287 147 V C -1.844 174.314 176.094 0.107 0.000 1.465 147 V CA -1.190 61.145 62.300 0.059 0.000 1.020 147 V CB 1.390 33.182 31.823 -0.052 0.000 1.152 147 V HN 0.911 nan 8.190 nan 0.000 0.448 148 A N 3.435 126.305 122.820 0.084 0.000 2.331 148 A HA 0.890 5.209 4.320 -0.002 0.000 0.320 148 A C -0.523 177.112 177.584 0.083 0.000 1.138 148 A CA -0.837 51.253 52.037 0.088 0.000 0.790 148 A CB 1.195 20.234 19.000 0.065 0.000 1.206 148 A HN 1.115 nan 8.150 nan 0.000 0.470 149 L N 1.981 123.255 121.223 0.085 0.000 2.416 149 L HA 0.154 4.493 4.340 -0.002 0.000 0.272 149 L C 0.162 177.064 176.870 0.052 0.000 1.161 149 L CA -0.425 54.450 54.840 0.059 0.000 0.845 149 L CB 0.505 42.583 42.059 0.032 0.000 1.119 149 L HN 0.664 nan 8.230 nan 0.000 0.464 150 D N 4.818 125.251 120.400 0.055 0.000 2.325 150 D HA 0.141 4.780 4.640 -0.002 0.000 0.251 150 D C -1.657 174.671 176.300 0.047 0.000 1.196 150 D CA -1.827 52.208 54.000 0.058 0.000 0.866 150 D CB 1.839 42.683 40.800 0.074 0.000 1.101 150 D HN 0.227 nan 8.370 nan 0.000 0.476 151 P HA -0.127 nan 4.420 nan 0.000 0.219 151 P C 1.368 178.691 177.300 0.038 0.000 1.146 151 P CA 0.417 63.542 63.100 0.042 0.000 0.808 151 P CB 0.294 32.019 31.700 0.041 0.000 0.779 152 L N -0.711 120.535 121.223 0.040 0.000 2.209 152 L HA -0.001 4.338 4.340 -0.002 0.000 0.207 152 L C 1.906 178.799 176.870 0.038 0.000 1.094 152 L CA 2.285 57.147 54.840 0.037 0.000 0.790 152 L CB -1.169 40.912 42.059 0.037 0.000 0.932 152 L HN 0.040 nan 8.230 nan 0.000 0.447 153 T N -3.967 110.613 114.554 0.044 0.000 2.969 153 T HA 0.553 4.902 4.350 -0.002 0.000 0.250 153 T C 0.942 175.664 174.700 0.036 0.000 1.021 153 T CA 0.285 62.413 62.100 0.046 0.000 1.003 153 T CB -0.025 68.883 68.868 0.066 0.000 1.040 153 T HN 0.718 nan 8.240 nan 0.000 0.492 154 G N 2.538 111.356 108.800 0.029 0.000 2.712 154 G HA2 0.034 3.993 3.960 -0.002 0.000 0.683 154 G HA3 0.034 3.993 3.960 -0.002 0.000 0.683 154 G C -3.020 171.874 174.900 -0.010 0.000 1.320 154 G CA -0.648 44.455 45.100 0.005 0.000 0.847 154 G HN 0.415 nan 8.290 nan 0.000 0.553 155 P HA 0.290 nan 4.420 nan 0.000 0.266 155 P C -0.198 177.082 177.300 -0.033 0.000 1.215 155 P CA 0.201 63.238 63.100 -0.105 0.000 0.763 155 P CB 0.633 32.100 31.700 -0.389 0.000 0.806 156 M N 5.668 125.269 119.600 0.002 0.000 2.423 156 M HA 0.288 4.767 4.480 -0.002 0.000 0.335 156 M C -1.573 174.704 176.300 -0.038 0.000 1.177 156 M CA -2.856 52.443 55.300 -0.001 0.000 1.038 156 M CB 1.021 33.663 32.600 0.069 0.000 1.641 156 M HN 0.070 nan 8.290 nan 0.000 0.455 157 P HA -0.167 nan 4.420 nan 0.000 0.216 157 P C 1.340 178.609 177.300 -0.052 0.000 1.150 157 P CA 1.537 64.652 63.100 0.025 0.000 0.837 157 P CB -0.297 31.438 31.700 0.059 0.000 0.786 158 Y N -0.047 120.251 120.300 -0.003 0.000 2.315 158 Y HA -0.196 4.354 4.550 -0.001 0.000 0.288 158 Y C 1.906 177.748 175.900 -0.097 0.000 1.154 158 Y CA 1.098 59.182 58.100 -0.026 0.000 1.229 158 Y CB -1.749 36.712 38.460 0.001 0.000 0.980 158 Y HN 0.045 nan 8.280 nan 0.000 0.540 159 Q N 0.653 119.900 119.800 -0.922 0.000 2.079 159 Q HA -0.037 4.302 4.340 -0.002 0.000 0.200 159 Q C 2.623 178.106 176.000 -0.861 0.000 0.974 159 Q CA 1.184 56.467 55.803 -0.867 0.000 0.840 159 Q CB -0.491 27.726 28.738 -0.868 0.000 0.898 159 Q HN 0.704 nan 8.270 nan 0.000 0.430 160 G N 1.070 109.342 108.800 -0.880 0.000 2.408 160 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.217 160 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.217 160 G C 1.436 176.169 174.900 -0.277 0.000 1.150 160 G CA 0.313 45.026 45.100 -0.646 0.000 0.776 160 G HN 0.157 nan 8.290 nan 0.000 0.542 161 R N 0.093 120.419 120.500 -0.291 0.000 2.075 161 R HA -0.017 4.321 4.340 -0.002 0.000 0.232 161 R C 2.425 178.453 176.300 -0.454 0.000 1.126 161 R CA 1.180 57.008 56.100 -0.454 0.000 0.963 161 R CB -0.343 29.781 30.300 -0.293 0.000 0.858 161 R HN 0.508 nan 8.270 nan 0.000 0.435 162 E N 1.116 121.198 120.200 -0.197 0.000 2.070 162 E HA -0.220 4.129 4.350 -0.002 0.000 0.197 162 E C 1.998 178.487 176.600 -0.183 0.000 1.004 162 E CA 1.244 57.603 56.400 -0.070 0.000 0.805 162 E CB -0.025 29.649 29.700 -0.043 0.000 0.744 162 E HN 0.265 nan 8.360 nan 0.000 0.451 163 L N 0.263 121.319 121.223 -0.278 0.000 2.017 163 L HA -0.165 4.174 4.340 -0.002 0.000 0.208 163 L C 2.747 179.286 176.870 -0.550 0.000 1.073 163 L CA 1.056 55.714 54.840 -0.302 0.000 0.745 163 L CB -0.570 41.397 42.059 -0.153 0.000 0.894 163 L HN 0.215 nan 8.230 nan 0.000 0.432 164 A N 0.108 122.452 122.820 -0.793 0.000 1.908 164 A HA -0.231 4.088 4.320 -0.002 0.000 0.218 164 A C 2.014 179.293 177.584 -0.508 0.000 1.181 164 A CA 1.763 53.239 52.037 -0.936 0.000 0.627 164 A CB -0.782 17.738 19.000 -0.801 0.000 0.818 164 A HN 0.308 nan 8.150 nan 0.000 0.445 165 F N 0.326 120.113 119.950 -0.272 0.000 2.186 165 F HA -0.054 4.472 4.527 -0.002 0.000 0.299 165 F C 2.317 177.983 175.800 -0.224 0.000 1.090 165 F CA 1.123 59.005 58.000 -0.197 0.000 1.307 165 F CB -0.366 38.548 39.000 -0.143 0.000 1.019 165 F HN 0.112 nan 8.300 nan 0.000 0.489 166 K N 0.484 120.803 120.400 -0.135 0.000 2.063 166 K HA -0.105 4.214 4.320 -0.002 0.000 0.208 166 K C 1.997 178.470 176.600 -0.211 0.000 1.048 166 K CA 1.131 57.220 56.287 -0.329 0.000 0.928 166 K CB -0.892 31.146 32.500 -0.769 0.000 0.713 166 K HN 0.327 nan 8.250 nan 0.000 0.442 167 L N 0.177 121.289 121.223 -0.185 0.000 2.633 167 L HA -0.022 4.317 4.340 -0.002 0.000 0.235 167 L C 1.257 178.090 176.870 -0.062 0.000 1.163 167 L CA 0.669 55.451 54.840 -0.096 0.000 0.859 167 L CB -0.689 41.254 42.059 -0.194 0.000 0.973 167 L HN 0.427 nan 8.230 nan 0.000 0.451 168 G N 0.241 109.013 108.800 -0.048 0.000 2.148 168 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.254 168 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.254 168 G C 0.291 175.192 174.900 0.002 0.000 0.981 168 G CA -0.101 44.998 45.100 -0.003 0.000 0.670 168 G HN 0.254 nan 8.290 nan 0.000 0.528 169 L N 0.400 121.597 121.223 -0.044 0.000 2.473 169 L HA 0.583 4.922 4.340 -0.002 0.000 0.268 169 L C 0.887 177.779 176.870 0.038 0.000 1.215 169 L CA 0.463 55.277 54.840 -0.045 0.000 0.823 169 L CB 0.559 42.526 42.059 -0.154 0.000 1.099 169 L HN 0.634 nan 8.230 nan 0.000 0.483 170 E N 0.353 120.577 120.200 0.040 0.000 2.416 170 E HA 0.605 4.954 4.350 -0.002 0.000 0.280 170 E C -0.197 176.436 176.600 0.055 0.000 1.055 170 E CA -0.518 55.934 56.400 0.088 0.000 0.825 170 E CB 1.443 31.194 29.700 0.085 0.000 1.312 170 E HN 0.715 nan 8.360 nan 0.000 0.452 171 G N 2.165 111.006 108.800 0.068 0.000 2.525 171 G HA2 -0.432 3.527 3.960 -0.002 0.000 0.248 171 G HA3 -0.432 3.527 3.960 -0.002 0.000 0.248 171 G C 0.670 175.591 174.900 0.036 0.000 1.238 171 G CA 0.612 45.739 45.100 0.046 0.000 0.926 171 G HN 0.910 nan 8.290 nan 0.000 0.574 172 K N 0.351 120.767 120.400 0.027 0.000 2.097 172 K HA 0.120 4.439 4.320 -0.002 0.000 0.206 172 K C 2.578 179.192 176.600 0.023 0.000 1.049 172 K CA 1.921 58.222 56.287 0.023 0.000 0.933 172 K CB -0.287 32.225 32.500 0.020 0.000 0.717 172 K HN 0.466 nan 8.250 nan 0.000 0.442 173 L N 1.481 122.718 121.223 0.025 0.000 2.189 173 L HA -0.186 4.153 4.340 -0.002 0.000 0.214 173 L C 2.447 179.337 176.870 0.032 0.000 1.097 173 L CA 0.791 55.651 54.840 0.034 0.000 0.764 173 L CB -0.496 41.578 42.059 0.026 0.000 0.900 173 L HN 0.085 nan 8.230 nan 0.000 0.436 174 V N -0.797 119.108 119.914 -0.014 0.000 2.270 174 V HA -0.282 3.837 4.120 -0.002 0.000 0.245 174 V C 2.447 178.522 176.094 -0.031 0.000 1.043 174 V CA 1.576 63.817 62.300 -0.097 0.000 1.014 174 V CB -0.393 31.326 31.823 -0.174 0.000 0.645 174 V HN 0.390 nan 8.190 nan 0.000 0.447 175 Q N -0.226 119.570 119.800 -0.007 0.000 2.084 175 Q HA -0.198 4.141 4.340 -0.002 0.000 0.202 175 Q C 2.263 178.277 176.000 0.024 0.000 0.978 175 Q CA 1.697 57.504 55.803 0.007 0.000 0.844 175 Q CB -0.436 28.309 28.738 0.012 0.000 0.898 175 Q HN 0.649 nan 8.270 nan 0.000 0.426 176 Q N -0.962 118.858 119.800 0.034 0.000 2.030 176 Q HA -0.185 4.154 4.340 -0.002 0.000 0.204 176 Q C 1.903 177.923 176.000 0.033 0.000 0.986 176 Q CA 1.506 57.325 55.803 0.028 0.000 0.843 176 Q CB -0.303 28.457 28.738 0.035 0.000 0.904 176 Q HN 0.371 nan 8.270 nan 0.000 0.420 177 F N 1.345 121.255 119.950 -0.066 0.000 2.069 177 F HA -0.237 4.289 4.527 -0.002 0.000 0.298 177 F C 2.303 178.070 175.800 -0.055 0.000 1.113 177 F CA 1.880 59.839 58.000 -0.069 0.000 1.214 177 F CB -0.531 38.409 39.000 -0.101 0.000 0.978 177 F HN -0.025 nan 8.300 nan 0.000 0.474 178 T N 0.970 115.622 114.554 0.163 0.000 2.721 178 T HA -0.293 4.056 4.350 -0.002 0.000 0.268 178 T C 2.079 176.784 174.700 0.008 0.000 1.038 178 T CA 1.781 63.931 62.100 0.084 0.000 1.145 178 T CB -0.416 68.473 68.868 0.034 0.000 0.858 178 T HN 0.259 nan 8.240 nan 0.000 0.459 179 K N 0.965 121.342 120.400 -0.037 0.000 2.002 179 K HA -0.045 4.274 4.320 -0.002 0.000 0.209 179 K C 2.295 178.813 176.600 -0.136 0.000 1.048 179 K CA 1.341 57.589 56.287 -0.065 0.000 0.930 179 K CB -0.394 32.078 32.500 -0.047 0.000 0.714 179 K HN 0.352 nan 8.250 nan 0.000 0.438 180 I N 0.850 121.295 120.570 -0.209 0.000 2.286 180 I HA -0.257 3.912 4.170 -0.002 0.000 0.248 180 I C 2.369 178.284 176.117 -0.337 0.000 1.115 180 I CA 0.969 62.093 61.300 -0.294 0.000 1.392 180 I CB -0.337 37.435 38.000 -0.380 0.000 1.065 180 I HN 0.158 nan 8.210 nan 0.000 0.418 181 F N 1.553 121.184 119.950 -0.532 0.000 2.102 181 F HA -0.240 4.286 4.527 -0.002 0.000 0.298 181 F C 2.479 178.006 175.800 -0.455 0.000 1.105 181 F CA 1.679 59.350 58.000 -0.548 0.000 1.239 181 F CB -0.224 38.473 39.000 -0.505 0.000 0.991 181 F HN -0.101 nan 8.300 nan 0.000 0.474 182 M N 0.670 119.996 119.600 -0.457 0.000 2.159 182 M HA -0.079 4.400 4.480 -0.002 0.000 0.263 182 M C 2.522 178.603 176.300 -0.365 0.000 1.063 182 M CA 1.467 56.487 55.300 -0.466 0.000 1.110 182 M CB -2.284 30.212 32.600 -0.173 0.000 1.374 182 M HN 0.360 nan 8.290 nan 0.000 0.411 183 G N 0.316 108.964 108.800 -0.254 0.000 2.414 183 G HA2 -0.141 3.818 3.960 -0.002 0.000 0.215 183 G HA3 -0.141 3.818 3.960 -0.002 0.000 0.215 183 G C 1.688 176.456 174.900 -0.220 0.000 1.188 183 G CA 0.432 45.442 45.100 -0.150 0.000 0.783 183 G HN 0.386 nan 8.290 nan 0.000 0.537 184 L N 0.886 121.961 121.223 -0.245 0.000 2.012 184 L HA -0.123 4.216 4.340 -0.002 0.000 0.210 184 L C 3.450 180.320 176.870 -0.001 0.000 1.073 184 L CA 1.218 55.993 54.840 -0.108 0.000 0.748 184 L CB -0.517 41.560 42.059 0.029 0.000 0.891 184 L HN 0.306 nan 8.230 nan 0.000 0.431 185 A N -0.666 121.995 122.820 -0.265 0.000 1.986 185 A HA -0.226 4.093 4.320 -0.002 0.000 0.220 185 A C 2.348 179.867 177.584 -0.108 0.000 1.171 185 A CA 2.477 54.350 52.037 -0.274 0.000 0.640 185 A CB -0.882 17.483 19.000 -1.058 0.000 0.811 185 A HN 0.441 nan 8.150 nan 0.000 0.451 186 T N 0.197 114.649 114.554 -0.170 0.000 2.812 186 T HA -0.012 4.336 4.350 -0.002 0.000 0.264 186 T C 1.797 176.440 174.700 -0.095 0.000 1.042 186 T CA 1.322 63.374 62.100 -0.080 0.000 1.140 186 T CB -0.377 68.480 68.868 -0.020 0.000 0.870 186 T HN 0.473 nan 8.240 nan 0.000 0.445 187 I N 0.431 120.822 120.570 -0.299 0.000 2.208 187 I HA -0.156 4.013 4.170 -0.002 0.000 0.245 187 I C 2.159 178.199 176.117 -0.128 0.000 1.097 187 I CA 1.408 62.442 61.300 -0.443 0.000 1.363 187 I CB -0.542 37.110 38.000 -0.580 0.000 1.051 187 I HN 0.126 nan 8.210 nan 0.000 0.413 188 F N 1.799 121.669 119.950 -0.133 0.000 2.091 188 F HA -0.253 4.273 4.527 -0.002 0.000 0.299 188 F C 2.258 178.021 175.800 -0.063 0.000 1.103 188 F CA 1.856 59.811 58.000 -0.075 0.000 1.228 188 F CB -0.207 38.789 39.000 -0.008 0.000 0.984 188 F HN -0.116 nan 8.300 nan 0.000 0.477 189 L N -0.464 120.897 121.223 0.231 0.000 2.023 189 L HA -0.147 4.192 4.340 -0.002 0.000 0.205 189 L C 2.393 179.278 176.870 0.024 0.000 1.073 189 L CA 1.487 56.408 54.840 0.135 0.000 0.745 189 L CB -0.907 41.219 42.059 0.111 0.000 0.900 189 L HN 0.099 nan 8.230 nan 0.000 0.435 190 E N 0.113 120.324 120.200 0.017 0.000 2.077 190 E HA -0.164 4.185 4.350 -0.002 0.000 0.193 190 E C 1.773 178.355 176.600 -0.030 0.000 0.989 190 E CA 0.783 57.192 56.400 0.015 0.000 0.800 190 E CB 0.012 29.763 29.700 0.085 0.000 0.746 190 E HN 0.277 nan 8.360 nan 0.000 0.452 191 R N 0.971 121.428 120.500 -0.073 0.000 2.334 191 R HA 0.045 4.384 4.340 -0.002 0.000 0.220 191 R C -0.351 175.833 176.300 -0.192 0.000 0.917 191 R CA -0.011 56.019 56.100 -0.117 0.000 1.073 191 R CB -0.406 29.821 30.300 -0.121 0.000 1.056 191 R HN 0.128 nan 8.270 nan 0.000 0.506 192 D N 1.422 121.700 120.400 -0.203 0.000 2.737 192 D HA -0.192 4.447 4.640 -0.002 0.000 0.238 192 D C -0.446 175.624 176.300 -0.383 0.000 1.157 192 D CA 0.764 54.613 54.000 -0.252 0.000 0.694 192 D CB -0.735 39.938 40.800 -0.210 0.000 1.021 192 D HN 0.220 nan 8.370 nan 0.000 0.420 193 L N -0.389 120.447 121.223 -0.645 0.000 2.399 193 L HA 0.440 4.779 4.340 -0.002 0.000 0.266 193 L C 1.682 177.955 176.870 -0.996 0.000 1.114 193 L CA -0.221 54.147 54.840 -0.787 0.000 0.804 193 L CB 1.119 42.662 42.059 -0.860 0.000 1.146 193 L HN 0.094 nan 8.230 nan 0.000 0.451 194 A N 2.866 125.365 122.820 -0.535 0.000 2.140 194 A HA 0.396 4.715 4.320 -0.002 0.000 0.209 194 A C 0.185 177.738 177.584 -0.052 0.000 1.181 194 A CA 0.309 52.196 52.037 -0.250 0.000 0.824 194 A CB 0.438 19.355 19.000 -0.139 0.000 0.879 194 A HN 0.602 nan 8.150 nan 0.000 0.480 195 L N -1.375 119.788 121.223 -0.100 0.000 2.612 195 L HA 0.669 5.008 4.340 -0.002 0.000 0.256 195 L C -2.283 174.607 176.870 0.033 0.000 0.949 195 L CA -0.691 54.197 54.840 0.080 0.000 0.867 195 L CB 1.589 43.658 42.059 0.016 0.000 1.417 195 L HN 0.088 nan 8.230 nan 0.000 0.414 196 I N 2.657 123.264 120.570 0.063 0.000 2.647 196 I HA 0.517 4.686 4.170 -0.002 0.000 0.295 196 I C -1.107 174.989 176.117 -0.035 0.000 1.078 196 I CA -0.372 60.943 61.300 0.025 0.000 1.048 196 I CB 2.232 40.256 38.000 0.041 0.000 1.239 196 I HN 0.671 nan 8.210 nan 0.000 0.421 197 E N 6.215 126.399 120.200 -0.026 0.000 2.528 197 E HA 0.297 4.646 4.350 -0.002 0.000 0.277 197 E C -1.360 175.159 176.600 -0.135 0.000 0.980 197 E CA -0.463 55.871 56.400 -0.110 0.000 0.796 197 E CB 1.097 30.796 29.700 -0.002 0.000 1.427 197 E HN 0.391 nan 8.360 nan 0.000 0.394 198 I N 3.793 124.202 120.570 -0.268 0.000 2.243 198 I HA 0.223 4.392 4.170 -0.002 0.000 0.297 198 I C -0.111 175.851 176.117 -0.259 0.000 1.161 198 I CA -0.233 60.948 61.300 -0.199 0.000 1.298 198 I CB -0.457 37.403 38.000 -0.233 0.000 1.475 198 I HN 0.369 nan 8.210 nan 0.000 0.561 199 N N 8.914 127.545 118.700 -0.115 0.000 2.531 199 N HA 0.458 5.197 4.740 -0.002 0.000 0.268 199 N C -2.855 172.680 175.510 0.042 0.000 1.023 199 N CA -1.376 51.668 53.050 -0.009 0.000 0.896 199 N CB 2.685 41.248 38.487 0.127 0.000 1.233 199 N HN 0.203 nan 8.380 nan 0.000 0.512 200 P HA 0.285 nan 4.420 nan 0.000 0.290 200 P C -0.912 176.392 177.300 0.007 0.000 1.283 200 P CA -0.811 62.312 63.100 0.039 0.000 0.869 200 P CB 1.942 33.677 31.700 0.058 0.000 1.100 201 L N 3.348 124.574 121.223 0.004 0.000 2.268 201 L HA 0.259 4.598 4.340 -0.002 0.000 0.289 201 L C -0.687 176.202 176.870 0.032 0.000 1.064 201 L CA -0.449 54.389 54.840 -0.003 0.000 0.824 201 L CB 0.149 42.215 42.059 0.011 0.000 1.202 201 L HN 0.034 nan 8.230 nan 0.000 0.433 202 V N 6.707 126.633 119.914 0.021 0.000 2.546 202 V HA 0.342 4.461 4.120 -0.002 0.000 0.284 202 V C 0.492 176.604 176.094 0.030 0.000 1.050 202 V CA -0.371 61.946 62.300 0.028 0.000 0.981 202 V CB 1.488 33.323 31.823 0.020 0.000 0.990 202 V HN 0.579 nan 8.190 nan 0.000 0.474 203 I N 4.568 125.157 120.570 0.032 0.000 2.321 203 I HA 0.304 4.473 4.170 -0.002 0.000 0.291 203 I C 0.725 176.855 176.117 0.020 0.000 0.998 203 I CA -0.243 61.075 61.300 0.030 0.000 1.227 203 I CB 1.778 39.797 38.000 0.032 0.000 1.368 203 I HN 0.739 nan 8.210 nan 0.000 0.466 204 T N 2.563 117.126 114.554 0.015 0.000 2.874 204 T HA 0.267 4.616 4.350 -0.002 0.000 0.281 204 T C 1.121 175.826 174.700 0.008 0.000 0.994 204 T CA -0.826 61.280 62.100 0.010 0.000 1.015 204 T CB 1.518 70.389 68.868 0.006 0.000 1.028 204 T HN 0.424 nan 8.240 nan 0.000 0.523 205 K N 0.831 121.233 120.400 0.004 0.000 2.211 205 K HA -0.133 4.186 4.320 -0.002 0.000 0.204 205 K C 2.031 178.633 176.600 0.003 0.000 1.047 205 K CA 1.353 57.642 56.287 0.003 0.000 0.935 205 K CB -0.309 32.190 32.500 -0.002 0.000 0.728 205 K HN 0.600 nan 8.250 nan 0.000 0.452 206 Q N -0.659 119.142 119.800 0.003 0.000 2.435 206 Q HA 0.069 4.408 4.340 -0.002 0.000 0.207 206 Q C 0.793 176.797 176.000 0.007 0.000 0.956 206 Q CA 0.807 56.612 55.803 0.004 0.000 0.917 206 Q CB 0.176 28.916 28.738 0.002 0.000 0.997 206 Q HN 0.496 nan 8.270 nan 0.000 0.497 207 G N 0.505 109.310 108.800 0.009 0.000 2.203 207 G HA2 -0.166 3.793 3.960 -0.002 0.000 0.231 207 G HA3 -0.166 3.793 3.960 -0.002 0.000 0.231 207 G C -0.885 174.024 174.900 0.015 0.000 1.058 207 G CA 0.057 45.165 45.100 0.012 0.000 0.781 207 G HN 0.255 nan 8.290 nan 0.000 0.496 208 D N -0.507 119.902 120.400 0.015 0.000 2.601 208 D HA 0.521 5.160 4.640 -0.002 0.000 0.230 208 D C 0.348 176.659 176.300 0.019 0.000 1.106 208 D CA -0.651 53.358 54.000 0.016 0.000 0.873 208 D CB 1.792 42.598 40.800 0.010 0.000 1.515 208 D HN 0.130 nan 8.370 nan 0.000 0.468 209 L N 1.519 122.754 121.223 0.021 0.000 2.326 209 L HA 0.536 4.875 4.340 -0.002 0.000 0.278 209 L C 0.102 176.969 176.870 -0.004 0.000 1.092 209 L CA -0.348 54.504 54.840 0.021 0.000 0.810 209 L CB 1.020 43.101 42.059 0.037 0.000 1.153 209 L HN 0.242 nan 8.230 nan 0.000 0.439 210 I N 1.794 122.360 120.570 -0.008 0.000 2.752 210 I HA 0.277 4.446 4.170 -0.002 0.000 0.295 210 I C -0.976 175.125 176.117 -0.026 0.000 1.219 210 I CA -0.514 60.776 61.300 -0.018 0.000 1.030 210 I CB 2.173 40.172 38.000 -0.002 0.000 1.259 210 I HN 0.589 nan 8.210 nan 0.000 0.423 211 C N 7.248 126.524 119.300 -0.040 0.000 2.252 211 C HA 0.194 4.653 4.460 -0.002 0.000 0.342 211 C C 1.469 176.476 174.990 0.028 0.000 1.110 211 C CA -0.520 58.476 59.018 -0.037 0.000 1.581 211 C CB -0.564 27.116 27.740 -0.100 0.000 2.087 211 C HN 0.721 nan 8.230 nan 0.000 0.500 212 L N 1.839 123.075 121.223 0.022 0.000 2.156 212 L HA 0.125 4.464 4.340 -0.002 0.000 0.208 212 L C 0.685 177.584 176.870 0.049 0.000 1.095 212 L CA 2.014 56.874 54.840 0.033 0.000 0.770 212 L CB -0.182 41.892 42.059 0.025 0.000 0.914 212 L HN 0.686 nan 8.230 nan 0.000 0.439 213 D N -1.527 118.908 120.400 0.059 0.000 2.937 213 D HA 0.484 5.123 4.640 -0.002 0.000 0.215 213 D C -0.895 175.466 176.300 0.101 0.000 1.274 213 D CA 0.084 54.127 54.000 0.073 0.000 0.869 213 D CB 1.877 42.707 40.800 0.050 0.000 1.675 213 D HN 0.041 nan 8.370 nan 0.000 0.538 214 G N 1.655 110.540 108.800 0.142 0.000 2.571 214 G HA2 0.586 4.545 3.960 -0.002 0.000 0.304 214 G HA3 0.586 4.545 3.960 -0.002 0.000 0.304 214 G C -1.355 173.580 174.900 0.059 0.000 1.314 214 G CA -0.728 44.493 45.100 0.203 0.000 0.975 214 G HN 0.373 nan 8.290 nan 0.000 0.485 215 K N 2.026 122.450 120.400 0.040 0.000 2.545 215 K HA 0.577 4.896 4.320 -0.002 0.000 0.252 215 K C -1.154 175.410 176.600 -0.060 0.000 0.948 215 K CA -0.695 55.570 56.287 -0.037 0.000 0.827 215 K CB 1.305 33.791 32.500 -0.022 0.000 1.128 215 K HN 0.349 nan 8.250 nan 0.000 0.429 216 L N 3.101 124.237 121.223 -0.146 0.000 2.329 216 L HA 0.621 4.960 4.340 -0.002 0.000 0.279 216 L C 0.240 176.989 176.870 -0.201 0.000 1.014 216 L CA -1.136 53.608 54.840 -0.161 0.000 0.814 216 L CB 2.015 43.941 42.059 -0.222 0.000 1.257 216 L HN 0.875 nan 8.230 nan 0.000 0.424 217 G N 1.523 110.215 108.800 -0.181 0.000 2.544 217 G HA2 0.665 4.624 3.960 -0.002 0.000 0.313 217 G HA3 0.665 4.624 3.960 -0.002 0.000 0.313 217 G C -0.754 174.010 174.900 -0.227 0.000 1.316 217 G CA -0.273 44.709 45.100 -0.195 0.000 0.944 217 G HN 0.724 nan 8.290 nan 0.000 0.489 218 A N 1.961 124.647 122.820 -0.223 0.000 2.282 218 A HA 0.671 4.990 4.320 -0.002 0.000 0.319 218 A C -0.372 177.096 177.584 -0.193 0.000 1.121 218 A CA -0.591 51.307 52.037 -0.231 0.000 0.836 218 A CB 1.285 20.163 19.000 -0.204 0.000 1.146 218 A HN 0.587 nan 8.150 nan 0.000 0.494 219 D N 1.120 121.402 120.400 -0.198 0.000 2.365 219 D HA 0.379 5.018 4.640 -0.002 0.000 0.237 219 D C 1.412 177.650 176.300 -0.103 0.000 1.190 219 D CA 0.611 54.527 54.000 -0.140 0.000 0.867 219 D CB 0.932 41.648 40.800 -0.141 0.000 1.050 219 D HN 0.471 nan 8.370 nan 0.000 0.491 220 G N 4.217 112.975 108.800 -0.070 0.000 2.505 220 G HA2 -0.361 3.598 3.960 -0.002 0.000 0.220 220 G HA3 -0.361 3.598 3.960 -0.002 0.000 0.220 220 G C 1.460 176.361 174.900 0.002 0.000 1.145 220 G CA 0.367 45.444 45.100 -0.037 0.000 0.761 220 G HN 0.498 nan 8.290 nan 0.000 0.571 221 N N 0.881 119.594 118.700 0.022 0.000 2.430 221 N HA -0.008 4.731 4.740 -0.002 0.000 0.186 221 N C 1.967 177.566 175.510 0.149 0.000 1.032 221 N CA 1.046 54.155 53.050 0.098 0.000 0.893 221 N CB -0.182 38.356 38.487 0.085 0.000 0.957 221 N HN 0.374 nan 8.380 nan 0.000 0.442 222 A N -0.479 122.311 122.820 -0.049 0.000 2.308 222 A HA 0.228 4.547 4.320 -0.002 0.000 0.217 222 A C 1.882 179.179 177.584 -0.478 0.000 1.216 222 A CA -0.226 51.614 52.037 -0.327 0.000 0.864 222 A CB -0.154 18.681 19.000 -0.276 0.000 0.902 222 A HN 0.160 nan 8.150 nan 0.000 0.499 223 L N -0.409 120.701 121.223 -0.188 0.000 2.189 223 L HA -0.245 4.094 4.340 -0.002 0.000 0.214 223 L C 2.462 179.258 176.870 -0.123 0.000 1.097 223 L CA 1.769 56.527 54.840 -0.137 0.000 0.764 223 L CB -0.816 41.221 42.059 -0.036 0.000 0.900 223 L HN 0.748 nan 8.230 nan 0.000 0.436 224 F N 1.033 120.968 119.950 -0.026 0.000 2.202 224 F HA -0.177 4.349 4.527 -0.002 0.000 0.301 224 F C 2.302 178.091 175.800 -0.018 0.000 1.082 224 F CA 0.859 58.846 58.000 -0.020 0.000 1.313 224 F CB -0.809 38.181 39.000 -0.017 0.000 1.024 224 F HN 0.057 nan 8.300 nan 0.000 0.495 225 R N -0.010 120.083 120.500 -0.677 0.000 2.427 225 R HA 0.232 4.571 4.340 -0.002 0.000 0.262 225 R C -0.137 176.013 176.300 -0.250 0.000 0.943 225 R CA -0.090 55.785 56.100 -0.375 0.000 1.081 225 R CB -0.146 29.863 30.300 -0.485 0.000 1.166 225 R HN 0.246 nan 8.270 nan 0.000 0.534 226 Q N 1.557 121.222 119.800 -0.224 0.000 2.773 226 Q HA 0.208 4.547 4.340 -0.002 0.000 0.373 226 Q C -1.979 173.967 176.000 -0.090 0.000 0.940 226 Q CA -2.088 53.626 55.803 -0.149 0.000 1.015 226 Q CB 1.639 30.274 28.738 -0.172 0.000 1.349 226 Q HN 0.144 nan 8.270 nan 0.000 0.413 227 P HA -0.228 nan 4.420 nan 0.000 0.217 227 P C 0.445 177.728 177.300 -0.030 0.000 1.151 227 P CA 1.425 64.507 63.100 -0.031 0.000 0.849 227 P CB 0.521 32.210 31.700 -0.018 0.000 0.787 228 D N 0.082 120.462 120.400 -0.034 0.000 2.084 228 D HA -0.056 4.583 4.640 -0.002 0.000 0.196 228 D C 2.314 178.589 176.300 -0.042 0.000 0.985 228 D CA 0.946 54.929 54.000 -0.028 0.000 0.826 228 D CB -0.493 40.294 40.800 -0.021 0.000 0.978 228 D HN 0.228 nan 8.370 nan 0.000 0.456 229 L N 0.759 121.945 121.223 -0.063 0.000 2.191 229 L HA -0.118 4.221 4.340 -0.002 0.000 0.212 229 L C 2.698 179.527 176.870 -0.069 0.000 1.103 229 L CA 0.642 55.432 54.840 -0.083 0.000 0.769 229 L CB -0.327 41.664 42.059 -0.113 0.000 0.908 229 L HN -0.034 nan 8.230 nan 0.000 0.438 230 R N 0.311 120.778 120.500 -0.055 0.000 2.081 230 R HA -0.156 4.183 4.340 -0.002 0.000 0.235 230 R C 1.967 178.254 176.300 -0.021 0.000 1.131 230 R CA 1.284 57.363 56.100 -0.036 0.000 0.960 230 R CB 0.050 30.336 30.300 -0.024 0.000 0.856 230 R HN 0.340 nan 8.270 nan 0.000 0.436 231 E N -0.084 120.106 120.200 -0.017 0.000 2.358 231 E HA -0.107 4.241 4.350 -0.002 0.000 0.195 231 E C 1.658 178.259 176.600 0.002 0.000 1.010 231 E CA 0.675 57.074 56.400 -0.003 0.000 0.856 231 E CB 0.122 29.823 29.700 0.002 0.000 0.795 231 E HN 0.488 nan 8.360 nan 0.000 0.504 232 M N 0.440 120.030 119.600 -0.017 0.000 2.556 232 M HA 0.023 4.502 4.480 -0.002 0.000 0.245 232 M C 1.112 177.406 176.300 -0.010 0.000 1.128 232 M CA 0.009 55.298 55.300 -0.017 0.000 1.069 232 M CB 0.046 32.608 32.600 -0.063 0.000 1.469 232 M HN -0.154 nan 8.290 nan 0.000 0.494 233 R N 2.388 122.881 120.500 -0.011 0.000 2.480 233 R HA -0.088 4.251 4.340 -0.002 0.000 0.303 233 R C -0.674 175.648 176.300 0.037 0.000 0.985 233 R CA 0.555 56.658 56.100 0.004 0.000 1.051 233 R CB 0.205 30.505 30.300 0.000 0.000 0.935 233 R HN -0.064 nan 8.270 nan 0.000 0.410 234 D N 4.111 124.547 120.400 0.061 0.000 2.485 234 D HA 0.053 4.692 4.640 -0.002 0.000 0.229 234 D C 0.629 176.946 176.300 0.028 0.000 1.101 234 D CA -0.307 53.725 54.000 0.054 0.000 0.906 234 D CB 1.116 41.947 40.800 0.052 0.000 1.019 234 D HN 0.541 nan 8.370 nan 0.000 0.516 235 Q N 1.298 121.119 119.800 0.035 0.000 2.118 235 Q HA -0.218 4.120 4.340 -0.002 0.000 0.211 235 Q C 1.765 177.778 176.000 0.021 0.000 0.998 235 Q CA 1.867 57.689 55.803 0.031 0.000 0.872 235 Q CB -0.612 28.146 28.738 0.033 0.000 0.925 235 Q HN 0.652 nan 8.270 nan 0.000 0.414 236 S N 0.196 115.906 115.700 0.015 0.000 2.528 236 S HA -0.140 4.329 4.470 -0.002 0.000 0.244 236 S C 1.564 176.153 174.600 -0.018 0.000 0.982 236 S CA 0.782 58.987 58.200 0.008 0.000 0.953 236 S CB 0.019 63.228 63.200 0.015 0.000 0.754 236 S HN 0.240 nan 8.310 nan 0.000 0.529 237 Q N 0.537 120.299 119.800 -0.063 0.000 2.398 237 Q HA 0.278 4.617 4.340 -0.002 0.000 0.204 237 Q C 0.148 176.140 176.000 -0.014 0.000 0.932 237 Q CA 0.664 56.395 55.803 -0.121 0.000 0.916 237 Q CB 0.136 28.589 28.738 -0.474 0.000 1.024 237 Q HN 0.697 nan 8.270 nan 0.000 0.504 238 E N 0.658 120.872 120.200 0.023 0.000 2.281 238 E HA 0.137 4.486 4.350 -0.002 0.000 0.262 238 E C -0.579 176.051 176.600 0.050 0.000 0.933 238 E CA -0.652 55.775 56.400 0.045 0.000 0.809 238 E CB 1.132 30.866 29.700 0.057 0.000 1.242 238 E HN -0.008 nan 8.360 nan 0.000 0.418 239 D N 2.807 123.244 120.400 0.061 0.000 2.531 239 D HA -0.055 4.584 4.640 -0.002 0.000 0.239 239 D C -1.276 175.078 176.300 0.090 0.000 1.144 239 D CA -0.897 53.151 54.000 0.080 0.000 0.869 239 D CB 0.965 41.827 40.800 0.103 0.000 1.160 239 D HN 0.043 nan 8.370 nan 0.000 0.484 240 P HA -0.199 nan 4.420 nan 0.000 0.214 240 P C 1.283 178.636 177.300 0.088 0.000 1.163 240 P CA 1.121 64.265 63.100 0.073 0.000 0.889 240 P CB 0.238 31.973 31.700 0.057 0.000 0.790 241 R N 0.327 120.885 120.500 0.097 0.000 2.112 241 R HA -0.174 4.165 4.340 -0.002 0.000 0.242 241 R C 2.524 178.911 176.300 0.145 0.000 1.137 241 R CA 1.828 57.975 56.100 0.078 0.000 0.944 241 R CB -0.836 29.488 30.300 0.039 0.000 0.857 241 R HN 0.386 nan 8.270 nan 0.000 0.435 242 E N 0.611 120.955 120.200 0.240 0.000 2.114 242 E HA -0.256 4.093 4.350 -0.002 0.000 0.199 242 E C 2.114 178.810 176.600 0.159 0.000 1.008 242 E CA 1.367 57.912 56.400 0.240 0.000 0.810 242 E CB -0.244 29.565 29.700 0.182 0.000 0.739 242 E HN 0.428 nan 8.360 nan 0.000 0.456 243 A N 1.971 124.864 122.820 0.122 0.000 1.883 243 A HA -0.298 4.021 4.320 -0.002 0.000 0.217 243 A C 2.248 179.895 177.584 0.106 0.000 1.186 243 A CA 2.089 54.184 52.037 0.096 0.000 0.624 243 A CB -0.684 18.362 19.000 0.076 0.000 0.822 243 A HN 0.414 nan 8.150 nan 0.000 0.444 244 Q N -0.850 119.022 119.800 0.120 0.000 2.083 244 Q HA 0.103 4.442 4.340 -0.002 0.000 0.198 244 Q C 2.102 178.235 176.000 0.222 0.000 0.969 244 Q CA 1.385 57.289 55.803 0.168 0.000 0.838 244 Q CB -0.658 28.180 28.738 0.167 0.000 0.900 244 Q HN 0.455 nan 8.270 nan 0.000 0.436 245 A N 1.802 124.723 122.820 0.170 0.000 1.958 245 A HA -0.230 4.089 4.320 -0.002 0.000 0.221 245 A C 2.420 180.124 177.584 0.201 0.000 1.178 245 A CA 2.155 54.298 52.037 0.177 0.000 0.642 245 A CB -1.083 18.021 19.000 0.173 0.000 0.816 245 A HN 0.603 nan 8.150 nan 0.000 0.453 246 A N 0.286 123.201 122.820 0.158 0.000 1.845 246 A HA -0.217 4.102 4.320 -0.002 0.000 0.215 246 A C 2.161 179.793 177.584 0.080 0.000 1.195 246 A CA 1.833 53.938 52.037 0.114 0.000 0.616 246 A CB -0.873 18.179 19.000 0.086 0.000 0.832 246 A HN 0.781 nan 8.150 nan 0.000 0.443 247 Q N -2.532 117.297 119.800 0.047 0.000 2.364 247 Q HA -0.169 4.170 4.340 -0.002 0.000 0.209 247 Q C 1.170 177.064 176.000 -0.178 0.000 0.977 247 Q CA 1.317 57.075 55.803 -0.075 0.000 0.885 247 Q CB -0.437 28.229 28.738 -0.120 0.000 0.941 247 Q HN 0.797 nan 8.270 nan 0.000 0.464 248 W N 1.645 122.954 121.300 0.015 0.000 3.305 248 W HA 0.240 4.899 4.660 -0.002 0.000 0.392 248 W C -0.467 176.059 176.519 0.011 0.000 1.121 248 W CA -0.346 57.004 57.345 0.010 0.000 1.909 248 W CB 0.493 29.955 29.460 0.004 0.000 1.065 248 W HN 0.183 nan 8.180 nan 0.000 0.714 249 E N 0.062 120.360 120.200 0.163 0.000 2.403 249 E HA -0.251 4.098 4.350 -0.002 0.000 0.241 249 E C -0.104 176.576 176.600 0.133 0.000 1.201 249 E CA 0.292 56.764 56.400 0.119 0.000 0.721 249 E CB -1.727 28.025 29.700 0.087 0.000 1.245 249 E HN 0.374 nan 8.360 nan 0.000 0.392 250 L N -0.153 121.163 121.223 0.154 0.000 2.298 250 L HA 0.515 4.854 4.340 -0.002 0.000 0.268 250 L C 0.602 177.550 176.870 0.131 0.000 1.010 250 L CA -0.955 53.957 54.840 0.119 0.000 0.812 250 L CB 1.219 43.345 42.059 0.111 0.000 1.331 250 L HN 0.020 nan 8.230 nan 0.000 0.450 251 N N 0.515 119.294 118.700 0.132 0.000 2.690 251 N HA 0.149 4.888 4.740 -0.002 0.000 0.255 251 N C -1.654 174.022 175.510 0.276 0.000 1.195 251 N CA -0.291 52.878 53.050 0.197 0.000 0.790 251 N CB 0.844 39.455 38.487 0.208 0.000 1.216 251 N HN 0.374 nan 8.380 nan 0.000 0.528 252 Y N 2.163 122.545 120.300 0.136 0.000 2.316 252 Y HA 0.601 5.150 4.550 -0.002 0.000 0.324 252 Y C -0.382 175.642 175.900 0.206 0.000 1.267 252 Y CA -0.226 57.961 58.100 0.145 0.000 1.311 252 Y CB 1.084 39.592 38.460 0.081 0.000 1.267 252 Y HN 0.129 nan 8.280 nan 0.000 0.516 253 V N 3.602 123.093 119.914 -0.705 0.000 2.839 253 V HA 0.532 4.651 4.120 -0.002 0.000 0.284 253 V C -1.033 174.608 176.094 -0.755 0.000 1.397 253 V CA -0.743 61.255 62.300 -0.503 0.000 0.938 253 V CB 1.311 33.045 31.823 -0.149 0.000 1.112 253 V HN 1.032 nan 8.190 nan 0.000 0.443 254 A N 4.914 127.395 122.820 -0.566 0.000 2.294 254 A HA 1.041 5.360 4.320 -0.002 0.000 0.330 254 A C -1.122 176.402 177.584 -0.099 0.000 1.133 254 A CA -0.321 51.544 52.037 -0.286 0.000 0.836 254 A CB 1.319 20.294 19.000 -0.042 0.000 1.190 254 A HN 0.706 nan 8.150 nan 0.000 0.492 255 L N -0.227 120.980 121.223 -0.028 0.000 2.223 255 L HA 0.417 4.756 4.340 -0.002 0.000 0.243 255 L C 1.250 178.134 176.870 0.023 0.000 1.105 255 L CA -0.413 54.425 54.840 -0.003 0.000 0.943 255 L CB 0.810 42.871 42.059 0.004 0.000 1.542 255 L HN 0.879 nan 8.230 nan 0.000 0.437 256 D N 0.199 120.613 120.400 0.024 0.000 2.074 256 D HA 0.021 4.660 4.640 -0.002 0.000 0.221 256 D C 0.959 177.281 176.300 0.038 0.000 0.972 256 D CA 0.873 54.892 54.000 0.031 0.000 0.901 256 D CB -0.935 39.880 40.800 0.024 0.000 1.047 256 D HN 0.673 nan 8.370 nan 0.000 0.453 257 G N 1.483 110.303 108.800 0.034 0.000 2.561 257 G HA2 -0.319 3.640 3.960 -0.002 0.000 0.528 257 G HA3 -0.319 3.640 3.960 -0.002 0.000 0.528 257 G C 0.493 175.418 174.900 0.041 0.000 1.334 257 G CA 1.106 46.229 45.100 0.037 0.000 0.911 257 G HN 0.791 nan 8.290 nan 0.000 0.538 258 N N -2.183 116.543 118.700 0.043 0.000 2.028 258 N HA 0.057 4.796 4.740 -0.002 0.000 0.230 258 N C 0.410 175.949 175.510 0.048 0.000 1.354 258 N CA 0.100 53.176 53.050 0.043 0.000 0.855 258 N CB 0.633 39.141 38.487 0.036 0.000 1.111 258 N HN 0.577 nan 8.380 nan 0.000 0.480 259 I N 1.952 122.551 120.570 0.048 0.000 2.315 259 I HA 0.398 4.567 4.170 -0.002 0.000 0.291 259 I C 0.424 176.572 176.117 0.052 0.000 1.006 259 I CA -0.917 60.413 61.300 0.049 0.000 1.265 259 I CB 1.608 39.636 38.000 0.045 0.000 1.387 259 I HN 0.005 nan 8.210 nan 0.000 0.475 260 G N 5.622 114.455 108.800 0.055 0.000 2.353 260 G HA2 0.398 4.357 3.960 -0.002 0.000 0.284 260 G HA3 0.398 4.357 3.960 -0.002 0.000 0.284 260 G C -0.724 174.184 174.900 0.013 0.000 1.172 260 G CA -0.167 44.962 45.100 0.048 0.000 0.854 260 G HN 0.649 nan 8.290 nan 0.000 0.485 261 C N 3.117 122.416 119.300 -0.002 0.000 2.351 261 C HA 0.655 5.114 4.460 -0.002 0.000 0.326 261 C C 0.369 175.295 174.990 -0.106 0.000 1.272 261 C CA -0.600 58.393 59.018 -0.042 0.000 1.650 261 C CB 0.569 28.294 27.740 -0.023 0.000 2.257 261 C HN 0.769 nan 8.230 nan 0.000 0.505 262 M N 4.795 124.309 119.600 -0.144 0.000 1.999 262 M HA 0.560 5.039 4.480 -0.002 0.000 0.299 262 M C -1.581 174.625 176.300 -0.157 0.000 0.900 262 M CA 0.017 55.197 55.300 -0.200 0.000 0.904 262 M CB 0.400 32.809 32.600 -0.318 0.000 1.477 262 M HN 0.525 nan 8.290 nan 0.000 0.403 263 V N 3.680 123.493 119.914 -0.167 0.000 3.019 263 V HA 0.561 4.680 4.120 -0.002 0.000 0.317 263 V C -0.400 175.624 176.094 -0.117 0.000 1.094 263 V CA -0.926 61.305 62.300 -0.115 0.000 1.000 263 V CB 2.359 34.122 31.823 -0.100 0.000 1.060 263 V HN 0.854 nan 8.190 nan 0.000 0.443 264 N N 1.916 120.584 118.700 -0.054 0.000 2.469 264 N HA 0.629 5.368 4.740 -0.002 0.000 0.253 264 N C -0.297 175.200 175.510 -0.022 0.000 0.970 264 N CA 0.157 53.186 53.050 -0.035 0.000 0.940 264 N CB 1.601 40.090 38.487 0.002 0.000 1.128 264 N HN 1.255 nan 8.380 nan 0.000 0.503 265 G N 0.386 109.168 108.800 -0.029 0.000 3.326 265 G HA2 0.264 4.223 3.960 -0.002 0.000 0.681 265 G HA3 0.264 4.223 3.960 -0.002 0.000 0.681 265 G C 0.468 175.377 174.900 0.015 0.000 1.255 265 G CA -0.308 44.790 45.100 -0.003 0.000 0.976 265 G HN 0.777 nan 8.290 nan 0.000 0.563 266 A N 1.313 124.186 122.820 0.088 0.000 1.933 266 A HA 0.261 4.580 4.320 -0.002 0.000 0.218 266 A C 2.743 180.453 177.584 0.209 0.000 1.175 266 A CA 2.760 54.944 52.037 0.245 0.000 0.628 266 A CB -0.721 18.436 19.000 0.263 0.000 0.814 266 A HN 2.226 nan 8.150 nan 0.000 0.444 267 G N -0.297 108.562 108.800 0.097 0.000 2.433 267 G HA2 -0.133 3.826 3.960 -0.002 0.000 0.216 267 G HA3 -0.133 3.826 3.960 -0.002 0.000 0.216 267 G C 1.447 176.378 174.900 0.051 0.000 1.186 267 G CA 1.119 46.256 45.100 0.061 0.000 0.779 267 G HN 0.436 nan 8.290 nan 0.000 0.543 268 L N 1.502 122.737 121.223 0.019 0.000 2.127 268 L HA 0.101 4.440 4.340 -0.002 0.000 0.211 268 L C 3.062 179.946 176.870 0.024 0.000 1.089 268 L CA 1.792 56.636 54.840 0.007 0.000 0.757 268 L CB -0.760 41.291 42.059 -0.012 0.000 0.899 268 L HN 0.274 nan 8.230 nan 0.000 0.434 269 A N -0.719 122.116 122.820 0.024 0.000 1.845 269 A HA -0.264 4.055 4.320 -0.002 0.000 0.215 269 A C 2.271 179.927 177.584 0.121 0.000 1.195 269 A CA 2.258 54.289 52.037 -0.010 0.000 0.616 269 A CB -0.568 18.305 19.000 -0.213 0.000 0.832 269 A HN 0.473 nan 8.150 nan 0.000 0.443 270 M N -0.533 119.201 119.600 0.224 0.000 2.213 270 M HA -0.103 4.376 4.480 -0.002 0.000 0.263 270 M C 2.243 178.595 176.300 0.088 0.000 1.062 270 M CA 1.328 56.731 55.300 0.172 0.000 1.105 270 M CB -0.570 32.103 32.600 0.121 0.000 1.385 270 M HN 0.537 nan 8.290 nan 0.000 0.417 271 G N -0.400 108.439 108.800 0.066 0.000 2.408 271 G HA2 -0.163 3.796 3.960 -0.002 0.000 0.217 271 G HA3 -0.163 3.796 3.960 -0.002 0.000 0.217 271 G C 1.485 176.411 174.900 0.044 0.000 1.150 271 G CA 1.321 46.446 45.100 0.041 0.000 0.776 271 G HN 0.348 nan 8.290 nan 0.000 0.542 272 T N 1.263 115.846 114.554 0.047 0.000 2.737 272 T HA -0.078 4.271 4.350 -0.002 0.000 0.265 272 T C 2.546 177.276 174.700 0.050 0.000 1.038 272 T CA 1.384 63.511 62.100 0.046 0.000 1.144 272 T CB -0.223 68.661 68.868 0.027 0.000 0.866 272 T HN 0.184 nan 8.240 nan 0.000 0.434 273 M N 1.027 120.660 119.600 0.056 0.000 2.082 273 M HA -0.156 4.323 4.480 -0.002 0.000 0.258 273 M C 2.124 178.451 176.300 0.044 0.000 1.069 273 M CA 1.694 57.029 55.300 0.058 0.000 1.102 273 M CB -0.527 32.123 32.600 0.083 0.000 1.336 273 M HN 0.090 nan 8.290 nan 0.000 0.404 274 D N 0.485 120.908 120.400 0.037 0.000 2.116 274 D HA -0.183 4.456 4.640 -0.002 0.000 0.193 274 D C 1.767 178.066 176.300 -0.001 0.000 0.998 274 D CA 1.283 55.291 54.000 0.015 0.000 0.836 274 D CB -0.285 40.522 40.800 0.012 0.000 0.951 274 D HN 0.378 nan 8.370 nan 0.000 0.449 275 I N -0.170 120.410 120.570 0.016 0.000 2.546 275 I HA -0.188 3.981 4.170 -0.002 0.000 0.255 275 I C 1.793 177.948 176.117 0.063 0.000 1.163 275 I CA 0.604 61.913 61.300 0.014 0.000 1.457 275 I CB 0.222 38.267 38.000 0.075 0.000 1.092 275 I HN -0.129 nan 8.210 nan 0.000 0.434 276 V N 0.940 120.902 119.914 0.080 0.000 2.270 276 V HA -0.266 3.852 4.120 -0.002 0.000 0.245 276 V C 2.200 178.336 176.094 0.070 0.000 1.043 276 V CA 1.873 64.235 62.300 0.103 0.000 1.014 276 V CB -0.578 31.289 31.823 0.073 0.000 0.645 276 V HN 0.361 nan 8.190 nan 0.000 0.447 277 K N -0.408 120.011 120.400 0.032 0.000 2.569 277 K HA -0.028 4.291 4.320 -0.002 0.000 0.193 277 K C 1.513 178.100 176.600 -0.021 0.000 1.026 277 K CA 0.277 56.573 56.287 0.015 0.000 1.093 277 K CB 0.048 32.555 32.500 0.012 0.000 0.849 277 K HN 0.318 nan 8.250 nan 0.000 0.509 278 L N -0.205 120.975 121.223 -0.071 0.000 2.425 278 L HA 0.104 4.442 4.340 -0.002 0.000 0.215 278 L C 0.456 177.186 176.870 -0.234 0.000 1.065 278 L CA 0.852 55.583 54.840 -0.181 0.000 0.842 278 L CB 0.360 42.247 42.059 -0.287 0.000 1.033 278 L HN 0.183 nan 8.230 nan 0.000 0.474 279 H N 0.162 119.241 119.070 0.014 0.000 2.540 279 H HA 0.503 5.058 4.556 -0.002 0.000 0.264 279 H C 1.129 176.465 175.328 0.014 0.000 1.427 279 H CA 0.325 56.382 56.048 0.014 0.000 1.103 279 H CB -0.367 29.404 29.762 0.015 0.000 1.572 279 H HN 0.408 nan 8.280 nan 0.000 0.511 280 G N 0.884 109.730 108.800 0.077 0.000 2.557 280 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.292 280 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.292 280 G C 0.602 175.535 174.900 0.056 0.000 1.162 280 G CA 0.214 45.348 45.100 0.057 0.000 0.964 280 G HN 1.027 nan 8.290 nan 0.000 0.541 281 G N -0.559 108.277 108.800 0.059 0.000 3.085 281 G HA2 0.303 4.262 3.960 -0.002 0.000 0.455 281 G HA3 0.303 4.262 3.960 -0.002 0.000 0.455 281 G C -0.268 174.657 174.900 0.042 0.000 1.592 281 G CA 1.472 46.604 45.100 0.054 0.000 1.083 281 G HN 1.905 nan 8.290 nan 0.000 0.574 282 E N 0.817 121.041 120.200 0.040 0.000 2.343 282 E HA 0.478 4.827 4.350 -0.002 0.000 0.260 282 E C -2.307 174.317 176.600 0.039 0.000 0.908 282 E CA -1.979 54.442 56.400 0.035 0.000 0.814 282 E CB 1.826 31.545 29.700 0.032 0.000 1.302 282 E HN 0.371 nan 8.360 nan 0.000 0.408 283 P HA 0.009 nan 4.420 nan 0.000 0.260 283 P C 0.031 177.358 177.300 0.045 0.000 1.207 283 P CA 0.186 63.312 63.100 0.044 0.000 0.780 283 P CB 1.208 32.936 31.700 0.047 0.000 0.789 284 A N 4.012 126.864 122.820 0.052 0.000 2.169 284 A HA 0.011 4.330 4.320 -0.002 0.000 0.212 284 A C 0.947 178.572 177.584 0.069 0.000 1.153 284 A CA 0.661 52.735 52.037 0.061 0.000 0.756 284 A CB -0.440 18.602 19.000 0.070 0.000 0.813 284 A HN 0.767 nan 8.150 nan 0.000 0.471 285 N N -2.532 116.207 118.700 0.065 0.000 3.465 285 N HA 0.198 4.936 4.740 -0.002 0.000 0.244 285 N C -1.512 174.051 175.510 0.088 0.000 1.454 285 N CA -0.554 52.526 53.050 0.050 0.000 0.865 285 N CB 0.272 38.829 38.487 0.116 0.000 1.439 285 N HN 0.190 nan 8.380 nan 0.000 0.480 286 F N 1.257 121.136 119.950 -0.118 0.000 2.553 286 F HA 0.659 5.185 4.527 -0.002 0.000 0.335 286 F C -1.648 174.128 175.800 -0.041 0.000 1.148 286 F CA -0.811 57.143 58.000 -0.077 0.000 0.963 286 F CB 0.901 39.842 39.000 -0.098 0.000 1.217 286 F HN 0.499 nan 8.300 nan 0.000 0.441 287 L N 6.769 127.679 121.223 -0.522 0.000 2.404 287 L HA 0.415 4.754 4.340 -0.002 0.000 0.272 287 L C -1.699 174.853 176.870 -0.529 0.000 0.980 287 L CA -0.215 54.428 54.840 -0.330 0.000 0.836 287 L CB 1.343 43.376 42.059 -0.044 0.000 1.238 287 L HN 0.749 nan 8.230 nan 0.000 0.408 288 D N 4.199 124.302 120.400 -0.496 0.000 2.443 288 D HA 0.208 4.847 4.640 -0.002 0.000 0.221 288 D C 1.187 177.416 176.300 -0.119 0.000 1.097 288 D CA -0.423 53.384 54.000 -0.321 0.000 0.865 288 D CB 1.356 42.028 40.800 -0.214 0.000 1.034 288 D HN 0.358 nan 8.370 nan 0.000 0.511 289 V N 3.821 123.670 119.914 -0.107 0.000 2.277 289 V HA 0.002 4.121 4.120 -0.002 0.000 0.253 289 V C 1.710 177.801 176.094 -0.004 0.000 1.067 289 V CA 2.010 64.278 62.300 -0.052 0.000 1.047 289 V CB -1.477 30.315 31.823 -0.052 0.000 0.649 289 V HN 0.945 nan 8.190 nan 0.000 0.447 290 G N -2.028 106.770 108.800 -0.002 0.000 2.297 290 G HA2 0.201 4.160 3.960 -0.002 0.000 0.209 290 G HA3 0.201 4.160 3.960 -0.002 0.000 0.209 290 G C 0.352 175.265 174.900 0.021 0.000 1.267 290 G CA -0.234 44.879 45.100 0.022 0.000 1.127 290 G HN 0.756 nan 8.290 nan 0.000 0.498 291 G N -0.556 108.261 108.800 0.028 0.000 2.850 291 G HA2 0.487 4.446 3.960 -0.002 0.000 0.211 291 G HA3 0.487 4.446 3.960 -0.002 0.000 0.211 291 G C 1.135 176.053 174.900 0.030 0.000 1.124 291 G CA 1.269 46.385 45.100 0.027 0.000 0.769 291 G HN 1.781 nan 8.290 nan 0.000 0.535 292 G N 0.559 109.380 108.800 0.034 0.000 3.820 292 G HA2 0.440 4.399 3.960 -0.002 0.000 0.293 292 G HA3 0.440 4.399 3.960 -0.002 0.000 0.293 292 G C 0.692 175.617 174.900 0.042 0.000 1.152 292 G CA 0.386 45.508 45.100 0.037 0.000 0.921 292 G HN 0.563 nan 8.290 nan 0.000 0.544 293 A N 1.673 124.514 122.820 0.035 0.000 2.470 293 A HA 0.331 4.650 4.320 -0.002 0.000 0.290 293 A C 1.327 178.931 177.584 0.034 0.000 1.120 293 A CA 1.038 53.092 52.037 0.029 0.000 1.013 293 A CB -0.973 18.037 19.000 0.015 0.000 0.914 293 A HN 0.698 nan 8.150 nan 0.000 0.525 294 T N -0.503 114.079 114.554 0.047 0.000 2.880 294 T HA 0.414 4.763 4.350 -0.002 0.000 0.279 294 T C 1.199 175.923 174.700 0.039 0.000 0.990 294 T CA -0.102 62.026 62.100 0.048 0.000 0.938 294 T CB 1.064 69.972 68.868 0.067 0.000 1.206 294 T HN 0.506 nan 8.240 nan 0.000 0.573 295 K N 0.094 120.515 120.400 0.036 0.000 2.057 295 K HA -0.158 4.161 4.320 -0.002 0.000 0.207 295 K C 1.899 178.505 176.600 0.009 0.000 1.049 295 K CA 1.610 57.912 56.287 0.026 0.000 0.931 295 K CB -0.205 32.308 32.500 0.022 0.000 0.714 295 K HN 0.599 nan 8.250 nan 0.000 0.440 296 E N 0.394 120.604 120.200 0.017 0.000 2.077 296 E HA -0.174 4.175 4.350 -0.002 0.000 0.193 296 E C 1.977 178.501 176.600 -0.127 0.000 0.989 296 E CA 1.180 57.557 56.400 -0.037 0.000 0.800 296 E CB -0.184 29.571 29.700 0.091 0.000 0.746 296 E HN 0.233 nan 8.360 nan 0.000 0.452 297 R N 0.390 120.887 120.500 -0.006 0.000 2.091 297 R HA -0.112 4.227 4.340 -0.002 0.000 0.238 297 R C 1.964 178.219 176.300 -0.075 0.000 1.136 297 R CA 1.200 57.295 56.100 -0.009 0.000 0.959 297 R CB -0.299 30.043 30.300 0.070 0.000 0.856 297 R HN 0.101 nan 8.270 nan 0.000 0.437 298 V N -0.195 119.698 119.914 -0.035 0.000 2.515 298 V HA -0.185 3.934 4.120 -0.002 0.000 0.250 298 V C 1.950 178.074 176.094 0.051 0.000 1.058 298 V CA 2.210 64.504 62.300 -0.010 0.000 1.064 298 V CB -0.497 31.358 31.823 0.053 0.000 0.675 298 V HN 0.460 nan 8.190 nan 0.000 0.461 299 T N -0.958 113.590 114.554 -0.009 0.000 2.857 299 T HA -0.113 4.236 4.350 -0.002 0.000 0.266 299 T C 1.897 176.531 174.700 -0.110 0.000 1.048 299 T CA 0.989 63.080 62.100 -0.015 0.000 1.139 299 T CB -0.128 68.690 68.868 -0.083 0.000 0.874 299 T HN 0.378 nan 8.240 nan 0.000 0.455 300 E N 1.213 121.242 120.200 -0.286 0.000 2.072 300 E HA -0.012 4.337 4.350 -0.002 0.000 0.191 300 E C 2.587 179.038 176.600 -0.248 0.000 0.985 300 E CA 1.023 57.166 56.400 -0.428 0.000 0.801 300 E CB -0.292 28.913 29.700 -0.824 0.000 0.750 300 E HN 0.456 nan 8.360 nan 0.000 0.452 301 A N 0.420 123.126 122.820 -0.190 0.000 1.908 301 A HA -0.184 4.135 4.320 -0.002 0.000 0.218 301 A C 2.017 179.482 177.584 -0.199 0.000 1.181 301 A CA 1.202 53.123 52.037 -0.192 0.000 0.627 301 A CB -0.784 18.086 19.000 -0.217 0.000 0.818 301 A HN 0.191 nan 8.150 nan 0.000 0.445 302 F N 0.244 120.117 119.950 -0.128 0.000 2.186 302 F HA -0.066 4.460 4.527 -0.002 0.000 0.299 302 F C 2.286 178.012 175.800 -0.122 0.000 1.090 302 F CA 1.611 59.548 58.000 -0.105 0.000 1.307 302 F CB -0.171 38.776 39.000 -0.089 0.000 1.019 302 F HN 0.160 nan 8.300 nan 0.000 0.489 303 K N 0.201 120.624 120.400 0.038 0.000 1.985 303 K HA -0.178 4.141 4.320 -0.002 0.000 0.210 303 K C 2.091 178.631 176.600 -0.100 0.000 1.047 303 K CA 1.875 58.136 56.287 -0.043 0.000 0.932 303 K CB -0.524 31.914 32.500 -0.104 0.000 0.716 303 K HN 0.222 nan 8.250 nan 0.000 0.439 304 I N 1.215 121.674 120.570 -0.184 0.000 2.208 304 I HA -0.305 3.864 4.170 -0.002 0.000 0.245 304 I C 2.352 178.239 176.117 -0.385 0.000 1.097 304 I CA 1.398 62.500 61.300 -0.331 0.000 1.363 304 I CB -0.365 37.372 38.000 -0.439 0.000 1.051 304 I HN 0.176 nan 8.210 nan 0.000 0.413 305 I N 0.332 120.756 120.570 -0.243 0.000 2.315 305 I HA -0.249 3.920 4.170 -0.002 0.000 0.248 305 I C 1.982 178.093 176.117 -0.010 0.000 1.117 305 I CA 1.368 62.609 61.300 -0.098 0.000 1.404 305 I CB -0.104 37.865 38.000 -0.051 0.000 1.071 305 I HN 0.223 nan 8.210 nan 0.000 0.419 306 L N 0.490 121.721 121.223 0.012 0.000 2.629 306 L HA 0.048 4.387 4.340 -0.002 0.000 0.230 306 L C 2.237 179.108 176.870 0.001 0.000 1.151 306 L CA 0.094 54.956 54.840 0.037 0.000 0.924 306 L CB -0.165 41.939 42.059 0.075 0.000 1.137 306 L HN 0.266 nan 8.230 nan 0.000 0.457 307 S N -2.358 113.319 115.700 -0.038 0.000 2.489 307 S HA -0.091 4.378 4.470 -0.002 0.000 0.228 307 S C 0.585 175.183 174.600 -0.004 0.000 0.995 307 S CA -0.033 58.146 58.200 -0.036 0.000 0.934 307 S CB -0.178 62.977 63.200 -0.074 0.000 0.771 307 S HN 0.430 nan 8.310 nan 0.000 0.522 308 D N 1.294 121.703 120.400 0.015 0.000 2.229 308 D HA 0.359 4.998 4.640 -0.002 0.000 0.249 308 D C -0.313 176.012 176.300 0.040 0.000 1.027 308 D CA -0.506 53.522 54.000 0.045 0.000 0.923 308 D CB 1.527 42.378 40.800 0.086 0.000 1.174 308 D HN 0.195 nan 8.370 nan 0.000 0.443 309 D N 1.069 121.492 120.400 0.039 0.000 2.398 309 D HA 0.050 4.689 4.640 -0.002 0.000 0.210 309 D C 0.691 177.012 176.300 0.035 0.000 1.094 309 D CA -0.216 53.803 54.000 0.032 0.000 0.839 309 D CB 0.407 41.221 40.800 0.024 0.000 0.963 309 D HN 0.165 nan 8.370 nan 0.000 0.506 310 K N 0.536 120.962 120.400 0.044 0.000 2.365 310 K HA 0.105 4.424 4.320 -0.002 0.000 0.197 310 K C 0.420 177.048 176.600 0.045 0.000 1.042 310 K CA 0.056 56.368 56.287 0.042 0.000 0.987 310 K CB -0.007 32.521 32.500 0.046 0.000 0.779 310 K HN 0.145 nan 8.250 nan 0.000 0.484 311 V N 3.416 123.361 119.914 0.052 0.000 2.485 311 V HA 0.004 4.123 4.120 -0.002 0.000 0.287 311 V C 1.253 177.375 176.094 0.048 0.000 1.022 311 V CA 0.431 62.765 62.300 0.057 0.000 1.067 311 V CB 0.633 32.498 31.823 0.069 0.000 0.967 311 V HN 0.128 nan 8.190 nan 0.000 0.479 312 K N 2.873 123.301 120.400 0.045 0.000 2.391 312 K HA 0.500 4.819 4.320 -0.002 0.000 0.197 312 K C 0.291 176.915 176.600 0.041 0.000 1.087 312 K CA 0.623 56.932 56.287 0.037 0.000 1.012 312 K CB 1.467 33.985 32.500 0.031 0.000 0.925 312 K HN 0.761 nan 8.250 nan 0.000 0.547 313 A N 0.585 123.436 122.820 0.052 0.000 2.566 313 A HA 0.582 4.901 4.320 -0.002 0.000 0.297 313 A C -1.277 176.353 177.584 0.078 0.000 1.059 313 A CA -0.572 51.500 52.037 0.059 0.000 0.691 313 A CB 1.610 20.637 19.000 0.045 0.000 1.282 313 A HN -0.138 nan 8.150 nan 0.000 0.401 314 V N 2.092 122.071 119.914 0.109 0.000 2.459 314 V HA 0.576 4.695 4.120 -0.002 0.000 0.295 314 V C -0.815 175.332 176.094 0.087 0.000 1.029 314 V CA -0.542 61.830 62.300 0.120 0.000 0.874 314 V CB 1.486 33.470 31.823 0.268 0.000 0.985 314 V HN 0.854 nan 8.190 nan 0.000 0.438 315 L N 6.851 128.095 121.223 0.036 0.000 2.294 315 L HA 0.651 4.990 4.340 -0.002 0.000 0.283 315 L C -0.506 176.355 176.870 -0.015 0.000 1.015 315 L CA 0.026 54.879 54.840 0.022 0.000 0.831 315 L CB 1.500 43.572 42.059 0.022 0.000 1.217 315 L HN 0.417 nan 8.230 nan 0.000 0.420 316 V N 5.115 125.027 119.914 -0.003 0.000 2.427 316 V HA 0.511 4.630 4.120 -0.002 0.000 0.286 316 V C -0.307 175.782 176.094 -0.010 0.000 1.034 316 V CA -0.537 61.742 62.300 -0.035 0.000 0.893 316 V CB 1.532 33.348 31.823 -0.011 0.000 0.982 316 V HN 0.841 nan 8.190 nan 0.000 0.452 317 N N 4.907 123.597 118.700 -0.016 0.000 2.609 317 N HA 0.359 5.098 4.740 -0.002 0.000 0.268 317 N C -1.376 174.152 175.510 0.030 0.000 1.106 317 N CA -0.406 52.653 53.050 0.016 0.000 0.823 317 N CB 0.723 39.227 38.487 0.028 0.000 1.263 317 N HN 0.399 nan 8.380 nan 0.000 0.533 318 I N 3.470 124.060 120.570 0.033 0.000 2.330 318 I HA 0.339 4.508 4.170 -0.002 0.000 0.286 318 I C -0.601 175.573 176.117 0.095 0.000 1.025 318 I CA -0.701 60.630 61.300 0.052 0.000 1.197 318 I CB -0.134 37.878 38.000 0.020 0.000 1.358 318 I HN 0.367 nan 8.210 nan 0.000 0.467 319 F N 5.761 125.705 119.950 -0.010 0.000 2.411 319 F HA 0.708 5.234 4.527 -0.002 0.000 0.352 319 F C 0.827 176.626 175.800 -0.002 0.000 1.123 319 F CA 0.027 58.025 58.000 -0.003 0.000 1.044 319 F CB 1.072 40.072 39.000 -0.001 0.000 1.135 319 F HN 0.767 nan 8.300 nan 0.000 0.461 320 G N 3.075 112.073 108.800 0.330 0.000 2.645 320 G HA2 0.385 4.344 3.960 -0.002 0.000 0.239 320 G HA3 0.385 4.344 3.960 -0.002 0.000 0.239 320 G C -0.002 174.976 174.900 0.129 0.000 1.331 320 G CA -0.187 45.067 45.100 0.256 0.000 0.890 320 G HN 2.272 nan 8.290 nan 0.000 0.572 321 G N -2.786 106.073 108.800 0.097 0.000 2.331 321 G HA2 0.439 4.397 3.960 -0.002 0.000 0.402 321 G HA3 0.439 4.397 3.960 -0.002 0.000 0.402 321 G C 0.621 175.548 174.900 0.045 0.000 1.275 321 G CA 0.478 45.615 45.100 0.061 0.000 1.003 321 G HN 2.245 nan 8.290 nan 0.000 0.500 322 I N -2.174 118.417 120.570 0.035 0.000 4.057 322 I HA 0.536 4.705 4.170 -0.002 0.000 0.334 322 I C 0.218 176.349 176.117 0.024 0.000 1.308 322 I CA -0.251 61.066 61.300 0.028 0.000 1.125 322 I CB 0.430 38.446 38.000 0.026 0.000 1.034 322 I HN 0.273 nan 8.210 nan 0.000 0.401 323 V N 2.004 121.932 119.914 0.024 0.000 2.581 323 V HA 0.429 4.548 4.120 -0.002 0.000 0.303 323 V C 0.271 176.373 176.094 0.013 0.000 1.041 323 V CA -0.744 61.567 62.300 0.019 0.000 0.907 323 V CB 1.677 33.511 31.823 0.020 0.000 0.994 323 V HN 0.222 nan 8.190 nan 0.000 0.442 324 R N 1.466 121.972 120.500 0.008 0.000 2.489 324 R HA 0.120 4.459 4.340 -0.002 0.000 0.287 324 R C 1.016 177.314 176.300 -0.003 0.000 1.053 324 R CA -0.357 55.743 56.100 0.001 0.000 1.036 324 R CB 0.207 30.506 30.300 -0.000 0.000 0.966 324 R HN 0.881 nan 8.270 nan 0.000 0.432 325 C N 2.320 121.613 119.300 -0.012 0.000 2.391 325 C HA -0.232 4.227 4.460 -0.002 0.000 0.276 325 C C 2.138 177.123 174.990 -0.009 0.000 1.191 325 C CA 1.757 60.766 59.018 -0.016 0.000 1.808 325 C CB -1.195 26.524 27.740 -0.034 0.000 2.095 325 C HN 0.967 nan 8.230 nan 0.000 0.478 326 D N 0.602 120.997 120.400 -0.008 0.000 2.117 326 D HA -0.158 4.481 4.640 -0.002 0.000 0.197 326 D C 1.715 178.015 176.300 0.000 0.000 0.987 326 D CA 1.287 55.284 54.000 -0.005 0.000 0.829 326 D CB -0.685 40.112 40.800 -0.006 0.000 0.961 326 D HN 0.438 nan 8.370 nan 0.000 0.460 327 L N -0.214 121.011 121.223 0.003 0.000 2.201 327 L HA 0.003 4.342 4.340 -0.002 0.000 0.212 327 L C 2.535 179.412 176.870 0.012 0.000 1.105 327 L CA 0.675 55.519 54.840 0.008 0.000 0.775 327 L CB -0.226 41.839 42.059 0.010 0.000 0.913 327 L HN 0.155 nan 8.230 nan 0.000 0.440 328 I N -0.607 119.969 120.570 0.011 0.000 2.286 328 I HA -0.236 3.933 4.170 -0.002 0.000 0.245 328 I C 2.683 178.813 176.117 0.022 0.000 1.104 328 I CA 1.000 62.310 61.300 0.017 0.000 1.397 328 I CB -0.345 37.663 38.000 0.012 0.000 1.072 328 I HN 0.199 nan 8.210 nan 0.000 0.417 329 A N 0.296 123.125 122.820 0.015 0.000 1.972 329 A HA -0.220 4.099 4.320 -0.002 0.000 0.219 329 A C 1.965 179.559 177.584 0.017 0.000 1.169 329 A CA 1.737 53.784 52.037 0.017 0.000 0.635 329 A CB -0.486 18.518 19.000 0.006 0.000 0.810 329 A HN 0.348 nan 8.150 nan 0.000 0.446 330 D N -0.237 120.170 120.400 0.011 0.000 2.097 330 D HA -0.104 4.535 4.640 -0.002 0.000 0.197 330 D C 2.125 178.432 176.300 0.012 0.000 0.984 330 D CA 1.538 55.542 54.000 0.007 0.000 0.826 330 D CB -0.599 40.204 40.800 0.005 0.000 0.973 330 D HN 0.443 nan 8.370 nan 0.000 0.460 331 G N 1.058 109.872 108.800 0.023 0.000 2.450 331 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.220 331 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.220 331 G C 1.809 176.745 174.900 0.059 0.000 1.130 331 G CA 0.271 45.391 45.100 0.033 0.000 0.760 331 G HN 0.263 nan 8.290 nan 0.000 0.557 332 I N 0.210 120.825 120.570 0.075 0.000 2.252 332 I HA -0.079 4.090 4.170 -0.002 0.000 0.245 332 I C 2.621 178.752 176.117 0.024 0.000 1.102 332 I CA 0.643 62.022 61.300 0.131 0.000 1.385 332 I CB -0.168 37.910 38.000 0.130 0.000 1.064 332 I HN 0.163 nan 8.210 nan 0.000 0.414 333 I N 0.696 121.264 120.570 -0.003 0.000 2.133 333 I HA -0.185 3.984 4.170 -0.002 0.000 0.238 333 I C 2.739 178.818 176.117 -0.062 0.000 1.074 333 I CA 1.686 62.961 61.300 -0.041 0.000 1.342 333 I CB -1.027 36.957 38.000 -0.026 0.000 1.053 333 I HN 0.228 nan 8.210 nan 0.000 0.404 334 G N 0.469 109.247 108.800 -0.038 0.000 2.475 334 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.220 334 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.220 334 G C 1.785 176.646 174.900 -0.064 0.000 1.125 334 G CA 1.005 46.080 45.100 -0.042 0.000 0.755 334 G HN 0.517 nan 8.290 nan 0.000 0.565 335 A N -0.085 122.696 122.820 -0.065 0.000 1.897 335 A HA 0.199 4.518 4.320 -0.002 0.000 0.215 335 A C 2.566 180.000 177.584 -0.250 0.000 1.181 335 A CA 1.496 53.477 52.037 -0.094 0.000 0.620 335 A CB -0.504 18.521 19.000 0.042 0.000 0.821 335 A HN 0.230 nan 8.150 nan 0.000 0.443 336 V N -0.063 119.643 119.914 -0.348 0.000 2.407 336 V HA -0.254 3.865 4.120 -0.002 0.000 0.248 336 V C 2.972 178.920 176.094 -0.243 0.000 1.055 336 V CA 1.984 64.028 62.300 -0.427 0.000 1.049 336 V CB -1.006 30.602 31.823 -0.358 0.000 0.662 336 V HN 0.616 nan 8.190 nan 0.000 0.455 337 A N -0.553 122.170 122.820 -0.162 0.000 1.855 337 A HA -0.186 4.133 4.320 -0.002 0.000 0.213 337 A C 2.266 179.791 177.584 -0.099 0.000 1.195 337 A CA 1.587 53.558 52.037 -0.110 0.000 0.610 337 A CB -0.450 18.503 19.000 -0.079 0.000 0.837 337 A HN 0.583 nan 8.150 nan 0.000 0.444 338 E N -0.078 120.066 120.200 -0.094 0.000 2.007 338 E HA -0.145 4.204 4.350 -0.002 0.000 0.194 338 E C 1.505 178.055 176.600 -0.083 0.000 0.999 338 E CA 1.711 58.066 56.400 -0.076 0.000 0.811 338 E CB -0.169 29.492 29.700 -0.065 0.000 0.762 338 E HN 0.221 nan 8.360 nan 0.000 0.450 339 V N 0.911 120.762 119.914 -0.106 0.000 3.383 339 V HA -0.062 4.057 4.120 -0.002 0.000 0.272 339 V C 1.435 177.465 176.094 -0.106 0.000 1.181 339 V CA 1.020 63.261 62.300 -0.099 0.000 1.171 339 V CB -1.008 30.753 31.823 -0.104 0.000 0.800 339 V HN 0.645 nan 8.190 nan 0.000 0.515 340 G N 0.795 109.527 108.800 -0.114 0.000 2.361 340 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.294 340 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.294 340 G C 0.318 175.149 174.900 -0.116 0.000 1.004 340 G CA 0.437 45.476 45.100 -0.102 0.000 0.870 340 G HN 0.474 nan 8.290 nan 0.000 0.510 341 V N 0.335 120.143 119.914 -0.176 0.000 2.790 341 V HA -0.082 4.037 4.120 -0.002 0.000 0.304 341 V C 1.700 177.722 176.094 -0.119 0.000 1.142 341 V CA 1.539 63.734 62.300 -0.174 0.000 1.282 341 V CB 0.411 32.032 31.823 -0.338 0.000 0.877 341 V HN 0.839 nan 8.190 nan 0.000 0.504 342 N N 2.430 121.087 118.700 -0.072 0.000 2.294 342 N HA 0.067 4.806 4.740 -0.002 0.000 0.186 342 N C 0.352 175.841 175.510 -0.034 0.000 1.107 342 N CA 0.098 53.119 53.050 -0.049 0.000 0.884 342 N CB 0.634 39.102 38.487 -0.031 0.000 1.030 342 N HN 0.576 nan 8.380 nan 0.000 0.482 343 V N -0.925 118.975 119.914 -0.023 0.000 3.295 343 V HA 0.483 4.602 4.120 -0.002 0.000 0.308 343 V C -2.428 173.664 176.094 -0.003 0.000 1.068 343 V CA -2.040 60.259 62.300 -0.001 0.000 1.062 343 V CB 0.661 32.499 31.823 0.025 0.000 1.162 343 V HN -0.019 nan 8.190 nan 0.000 0.456 344 P HA 0.325 nan 4.420 nan 0.000 0.282 344 P C -0.793 176.529 177.300 0.037 0.000 1.274 344 P CA -0.055 63.053 63.100 0.013 0.000 0.770 344 P CB 1.311 33.019 31.700 0.013 0.000 0.867 345 V N 4.927 124.865 119.914 0.039 0.000 2.435 345 V HA 0.250 4.369 4.120 -0.002 0.000 0.290 345 V C 0.363 176.495 176.094 0.063 0.000 1.030 345 V CA -0.614 61.737 62.300 0.085 0.000 0.881 345 V CB 2.137 34.031 31.823 0.118 0.000 0.983 345 V HN 0.279 nan 8.190 nan 0.000 0.445 346 V N 5.975 125.928 119.914 0.065 0.000 2.305 346 V HA 0.345 4.464 4.120 -0.002 0.000 0.275 346 V C 0.032 176.151 176.094 0.042 0.000 1.020 346 V CA -0.464 61.860 62.300 0.041 0.000 0.811 346 V CB 1.444 33.284 31.823 0.028 0.000 1.031 346 V HN 0.626 nan 8.190 nan 0.000 0.439 347 V N 4.666 124.604 119.914 0.040 0.000 2.953 347 V HA 0.576 4.695 4.120 -0.002 0.000 0.304 347 V C 0.522 176.625 176.094 0.015 0.000 1.073 347 V CA -0.628 61.692 62.300 0.033 0.000 1.064 347 V CB 1.598 33.444 31.823 0.038 0.000 1.047 347 V HN 0.739 nan 8.190 nan 0.000 0.478 348 R N 2.934 123.439 120.500 0.009 0.000 2.818 348 R HA 0.377 4.716 4.340 -0.002 0.000 0.258 348 R C -1.374 174.916 176.300 -0.017 0.000 1.797 348 R CA -0.309 55.790 56.100 -0.002 0.000 1.532 348 R CB 0.477 30.785 30.300 0.012 0.000 1.413 348 R HN 0.699 nan 8.270 nan 0.000 0.622 349 L N 1.738 122.941 121.223 -0.033 0.000 2.417 349 L HA 0.399 4.738 4.340 -0.002 0.000 0.268 349 L C 0.447 177.243 176.870 -0.122 0.000 1.158 349 L CA 0.101 54.907 54.840 -0.057 0.000 0.819 349 L CB 0.833 42.865 42.059 -0.043 0.000 1.112 349 L HN 0.243 nan 8.230 nan 0.000 0.458 350 E N 0.947 121.035 120.200 -0.185 0.000 2.335 350 E HA 0.601 4.950 4.350 -0.002 0.000 0.280 350 E C -0.245 176.147 176.600 -0.348 0.000 0.918 350 E CA 0.247 56.421 56.400 -0.376 0.000 0.765 350 E CB 2.303 31.546 29.700 -0.762 0.000 1.218 350 E HN 0.751 nan 8.360 nan 0.000 0.425 351 G N 3.203 111.818 108.800 -0.307 0.000 2.341 351 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.196 351 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.196 351 G C -0.462 174.382 174.900 -0.094 0.000 1.231 351 G CA -0.653 44.344 45.100 -0.171 0.000 1.155 351 G HN 0.446 nan 8.290 nan 0.000 0.529 352 N N 2.649 121.320 118.700 -0.048 0.000 2.356 352 N HA 0.168 4.907 4.740 -0.002 0.000 0.252 352 N C 1.284 176.773 175.510 -0.036 0.000 1.241 352 N CA 1.079 54.110 53.050 -0.031 0.000 0.861 352 N CB -0.015 38.464 38.487 -0.013 0.000 1.075 352 N HN 0.953 nan 8.380 nan 0.000 0.461 353 N N 1.078 119.759 118.700 -0.031 0.000 2.730 353 N HA -0.305 4.434 4.740 -0.002 0.000 0.266 353 N C 0.176 175.665 175.510 -0.035 0.000 0.949 353 N CA 0.761 53.794 53.050 -0.028 0.000 0.829 353 N CB -1.069 37.407 38.487 -0.019 0.000 0.916 353 N HN 0.560 nan 8.380 nan 0.000 0.558 354 A N -0.283 122.507 122.820 -0.051 0.000 2.172 354 A HA -0.147 4.172 4.320 -0.002 0.000 0.216 354 A C 2.033 179.591 177.584 -0.044 0.000 1.154 354 A CA 0.919 52.922 52.037 -0.058 0.000 0.701 354 A CB 0.052 18.997 19.000 -0.093 0.000 0.789 354 A HN 0.508 nan 8.150 nan 0.000 0.465 355 E N 0.011 120.188 120.200 -0.037 0.000 2.001 355 E HA -0.178 4.171 4.350 -0.002 0.000 0.193 355 E C 1.975 178.562 176.600 -0.022 0.000 0.994 355 E CA 1.188 57.570 56.400 -0.029 0.000 0.815 355 E CB -1.107 28.579 29.700 -0.025 0.000 0.770 355 E HN 0.497 nan 8.360 nan 0.000 0.453 356 L N 1.626 122.837 121.223 -0.019 0.000 2.043 356 L HA -0.069 4.270 4.340 -0.002 0.000 0.212 356 L C 2.159 179.021 176.870 -0.014 0.000 1.075 356 L CA 2.544 57.376 54.840 -0.015 0.000 0.752 356 L CB -1.161 40.891 42.059 -0.013 0.000 0.891 356 L HN 0.192 nan 8.230 nan 0.000 0.432 357 G N -0.944 107.846 108.800 -0.016 0.000 2.459 357 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.217 357 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.217 357 G C 1.623 176.516 174.900 -0.013 0.000 1.183 357 G CA 1.024 46.116 45.100 -0.014 0.000 0.776 357 G HN 0.693 nan 8.290 nan 0.000 0.552 358 A N 0.421 123.230 122.820 -0.017 0.000 1.978 358 A HA -0.071 4.248 4.320 -0.002 0.000 0.220 358 A C 2.204 179.780 177.584 -0.012 0.000 1.170 358 A CA 2.257 54.285 52.037 -0.015 0.000 0.636 358 A CB -0.376 18.612 19.000 -0.021 0.000 0.810 358 A HN 0.447 nan 8.150 nan 0.000 0.448 359 K N -0.148 120.244 120.400 -0.012 0.000 2.007 359 K HA -0.090 4.229 4.320 -0.002 0.000 0.206 359 K C 1.932 178.526 176.600 -0.010 0.000 1.047 359 K CA 1.349 57.630 56.287 -0.011 0.000 0.937 359 K CB -0.186 32.307 32.500 -0.011 0.000 0.718 359 K HN 0.399 nan 8.250 nan 0.000 0.438 360 K N 0.647 121.041 120.400 -0.009 0.000 2.173 360 K HA -0.174 4.145 4.320 -0.002 0.000 0.207 360 K C 1.956 178.551 176.600 -0.008 0.000 1.046 360 K CA 1.347 57.629 56.287 -0.008 0.000 0.929 360 K CB -0.161 32.335 32.500 -0.007 0.000 0.720 360 K HN 0.242 nan 8.250 nan 0.000 0.453 361 L N -0.201 121.017 121.223 -0.007 0.000 2.313 361 L HA -0.062 4.277 4.340 -0.002 0.000 0.214 361 L C 2.437 179.302 176.870 -0.009 0.000 1.119 361 L CA 0.493 55.329 54.840 -0.006 0.000 0.809 361 L CB -0.350 41.709 42.059 -0.000 0.000 0.933 361 L HN 0.181 nan 8.230 nan 0.000 0.449 362 A N -0.312 122.502 122.820 -0.009 0.000 1.878 362 A HA -0.117 4.201 4.320 -0.002 0.000 0.213 362 A C 1.752 179.329 177.584 -0.011 0.000 1.192 362 A CA 1.067 53.098 52.037 -0.010 0.000 0.619 362 A CB -0.215 18.780 19.000 -0.009 0.000 0.837 362 A HN 0.280 nan 8.150 nan 0.000 0.446 363 D N 0.583 120.977 120.400 -0.011 0.000 2.363 363 D HA -0.065 4.573 4.640 -0.002 0.000 0.220 363 D C 2.001 178.293 176.300 -0.013 0.000 0.994 363 D CA 1.104 55.097 54.000 -0.011 0.000 0.890 363 D CB -0.162 40.632 40.800 -0.010 0.000 0.906 363 D HN 0.563 nan 8.370 nan 0.000 0.530 364 S N 0.368 116.059 115.700 -0.015 0.000 2.493 364 S HA -0.046 4.423 4.470 -0.002 0.000 0.243 364 S C 1.799 176.385 174.600 -0.022 0.000 0.991 364 S CA 0.770 58.959 58.200 -0.019 0.000 0.957 364 S CB -0.710 62.478 63.200 -0.020 0.000 0.756 364 S HN 0.301 nan 8.310 nan 0.000 0.521 365 G N 0.907 109.695 108.800 -0.020 0.000 2.366 365 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.299 365 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.299 365 G C -0.301 174.583 174.900 -0.027 0.000 1.020 365 G CA 0.849 45.937 45.100 -0.021 0.000 1.026 365 G HN 0.630 nan 8.290 nan 0.000 0.512 366 L N -1.578 119.627 121.223 -0.030 0.000 2.409 366 L HA 0.436 4.775 4.340 -0.002 0.000 0.255 366 L C 0.278 177.128 176.870 -0.034 0.000 1.027 366 L CA -1.329 53.487 54.840 -0.039 0.000 0.834 366 L CB 1.630 43.658 42.059 -0.053 0.000 1.426 366 L HN 0.024 nan 8.230 nan 0.000 0.411 367 N N 1.820 120.498 118.700 -0.038 0.000 3.243 367 N HA 0.243 4.982 4.740 -0.002 0.000 0.310 367 N C -0.971 174.525 175.510 -0.022 0.000 1.313 367 N CA 0.161 53.195 53.050 -0.027 0.000 1.204 367 N CB -0.489 37.982 38.487 -0.026 0.000 1.483 367 N HN 0.389 nan 8.380 nan 0.000 0.553 368 I N 3.157 123.715 120.570 -0.019 0.000 2.388 368 I HA 0.221 4.390 4.170 -0.002 0.000 0.281 368 I C 0.148 176.265 176.117 0.001 0.000 1.046 368 I CA -0.873 60.422 61.300 -0.007 0.000 1.187 368 I CB 0.565 38.558 38.000 -0.011 0.000 1.351 368 I HN -0.025 nan 8.210 nan 0.000 0.472 369 I N 3.840 124.414 120.570 0.007 0.000 2.882 369 I HA 0.310 4.479 4.170 -0.002 0.000 0.286 369 I C 0.828 176.949 176.117 0.007 0.000 1.139 369 I CA -0.373 60.930 61.300 0.004 0.000 1.379 369 I CB 0.560 38.563 38.000 0.005 0.000 1.410 369 I HN 0.550 nan 8.210 nan 0.000 0.594 370 A N 3.892 126.712 122.820 0.001 0.000 3.030 370 A HA 0.699 5.018 4.320 -0.002 0.000 0.335 370 A C 0.358 177.938 177.584 -0.006 0.000 1.089 370 A CA -0.531 51.505 52.037 -0.001 0.000 0.807 370 A CB -0.023 18.974 19.000 -0.005 0.000 1.099 370 A HN 0.920 nan 8.150 nan 0.000 0.474 371 A N 1.695 124.513 122.820 -0.004 0.000 2.492 371 A HA 0.433 4.752 4.320 -0.002 0.000 0.236 371 A C 0.317 177.893 177.584 -0.013 0.000 1.078 371 A CA 0.321 52.353 52.037 -0.009 0.000 0.773 371 A CB 0.039 19.035 19.000 -0.008 0.000 1.023 371 A HN 0.649 nan 8.150 nan 0.000 0.504 372 K N 1.289 121.680 120.400 -0.015 0.000 2.414 372 K HA 0.546 4.865 4.320 -0.002 0.000 0.251 372 K C 0.004 176.596 176.600 -0.013 0.000 1.037 372 K CA 0.321 56.598 56.287 -0.017 0.000 0.980 372 K CB 1.040 33.530 32.500 -0.017 0.000 1.280 372 K HN 1.596 nan 8.250 nan 0.000 0.451 373 G N 1.851 110.645 108.800 -0.010 0.000 2.712 373 G HA2 -0.192 3.767 3.960 -0.002 0.000 0.686 373 G HA3 -0.192 3.767 3.960 -0.002 0.000 0.686 373 G C 0.101 175.011 174.900 0.017 0.000 1.181 373 G CA -1.005 44.098 45.100 0.005 0.000 0.762 373 G HN 0.362 nan 8.290 nan 0.000 0.641 374 L N 1.536 122.784 121.223 0.043 0.000 1.956 374 L HA -0.124 4.215 4.340 -0.002 0.000 0.216 374 L C 3.155 180.056 176.870 0.051 0.000 1.073 374 L CA 3.447 58.323 54.840 0.060 0.000 0.762 374 L CB -1.662 40.449 42.059 0.087 0.000 0.889 374 L HN 0.934 nan 8.230 nan 0.000 0.433 375 T N -0.478 114.110 114.554 0.058 0.000 2.653 375 T HA -0.276 4.073 4.350 -0.002 0.000 0.268 375 T C 1.491 176.135 174.700 -0.094 0.000 1.035 375 T CA 1.848 63.972 62.100 0.040 0.000 1.154 375 T CB -0.428 68.469 68.868 0.048 0.000 0.862 375 T HN 0.443 nan 8.240 nan 0.000 0.441 376 D N 1.319 121.684 120.400 -0.059 0.000 2.088 376 D HA -0.071 4.568 4.640 -0.002 0.000 0.191 376 D C 2.346 178.605 176.300 -0.068 0.000 0.992 376 D CA 1.596 55.551 54.000 -0.075 0.000 0.831 376 D CB -0.629 40.148 40.800 -0.039 0.000 0.973 376 D HN 0.305 nan 8.370 nan 0.000 0.447 377 A N 0.454 123.257 122.820 -0.029 0.000 2.009 377 A HA -0.149 4.170 4.320 -0.002 0.000 0.222 377 A C 2.295 179.873 177.584 -0.012 0.000 1.175 377 A CA 2.791 54.822 52.037 -0.011 0.000 0.651 377 A CB -1.216 17.790 19.000 0.009 0.000 0.815 377 A HN 0.418 nan 8.150 nan 0.000 0.459 378 A N -0.751 122.056 122.820 -0.022 0.000 1.821 378 A HA -0.200 4.119 4.320 -0.002 0.000 0.215 378 A C 2.022 179.573 177.584 -0.055 0.000 1.214 378 A CA 1.623 53.662 52.037 0.004 0.000 0.608 378 A CB -0.926 18.130 19.000 0.094 0.000 0.862 378 A HN 0.609 nan 8.150 nan 0.000 0.448 379 Q N -0.538 119.141 119.800 -0.202 0.000 2.182 379 Q HA -0.328 4.011 4.340 -0.002 0.000 0.213 379 Q C 2.273 178.236 176.000 -0.062 0.000 1.000 379 Q CA 2.163 57.870 55.803 -0.160 0.000 0.889 379 Q CB -0.377 28.229 28.738 -0.219 0.000 0.932 379 Q HN 0.760 nan 8.270 nan 0.000 0.415 380 Q N -0.057 119.713 119.800 -0.051 0.000 2.119 380 Q HA -0.116 4.223 4.340 -0.002 0.000 0.201 380 Q C 2.423 178.421 176.000 -0.003 0.000 0.972 380 Q CA 1.706 57.495 55.803 -0.023 0.000 0.847 380 Q CB -0.117 28.610 28.738 -0.019 0.000 0.903 380 Q HN 0.505 nan 8.270 nan 0.000 0.433 381 V N -2.801 117.116 119.914 0.005 0.000 2.548 381 V HA -0.115 4.004 4.120 -0.002 0.000 0.249 381 V C 2.101 178.210 176.094 0.025 0.000 1.055 381 V CA 1.108 63.421 62.300 0.021 0.000 1.065 381 V CB -0.694 31.147 31.823 0.031 0.000 0.681 381 V HN 0.063 nan 8.190 nan 0.000 0.462 382 V N 1.225 121.154 119.914 0.025 0.000 2.427 382 V HA -0.115 4.004 4.120 -0.002 0.000 0.248 382 V C 3.113 179.220 176.094 0.023 0.000 1.051 382 V CA 2.102 64.422 62.300 0.033 0.000 1.048 382 V CB -1.276 30.576 31.823 0.048 0.000 0.666 382 V HN 0.656 nan 8.190 nan 0.000 0.456 383 A N 0.402 123.228 122.820 0.011 0.000 1.855 383 A HA -0.049 4.270 4.320 -0.002 0.000 0.215 383 A C 2.367 179.957 177.584 0.010 0.000 1.191 383 A CA 1.703 53.745 52.037 0.007 0.000 0.613 383 A CB -0.964 18.035 19.000 -0.002 0.000 0.829 383 A HN 0.602 nan 8.150 nan 0.000 0.442 384 A N -0.703 122.123 122.820 0.011 0.000 2.285 384 A HA 0.255 4.574 4.320 -0.002 0.000 0.214 384 A C 1.062 178.656 177.584 0.016 0.000 1.188 384 A CA 1.495 53.539 52.037 0.013 0.000 0.707 384 A CB -1.347 17.663 19.000 0.015 0.000 0.771 384 A HN 1.161 nan 8.150 nan 0.000 0.488 385 V N 0.000 119.925 119.914 0.018 0.000 2.409 385 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 385 V CA 0.000 62.312 62.300 0.020 0.000 1.235 385 V CB 0.000 31.839 31.823 0.026 0.000 1.184 385 V HN 0.000 nan 8.190 nan 0.000 0.556