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 1raf_1_C DATA FIRST_RESID 1 DATA SEQUENCE ANPLYQKHII SINDLSRDDL NLVLATAAKL KANPQPELLK HKVIASCFFE DATA SEQUENCE ASTRTRLSFE TSMHRLGASV VGFSDSANTS LGKKGETLAD TISVISTYVD DATA SEQUENCE AIVMRHPQEG AARLATEFSG NVPVLNAGDG SNQHPTQTLL DLFTIQETQG DATA SEQUENCE RLDNLHVAMV GDLKYGRTVH SLTQALAKFD GNRFYFIAPD ALAMPQYILD DATA SEQUENCE MLDEKGIAWS LHSSIEEVMA EVDILYMTRV QKERLDPSEY ANVKAQFVLR DATA SEQUENCE ASDLHNAKAN MKVLHPLPRV DEIATDVDKT PHAWYFQQAG NGIFARQALL DATA SEQUENCE ALVLNRDLVL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.574 177.584 -0.017 0.000 1.274 1 A CA 0.000 51.983 52.037 -0.089 0.000 0.836 1 A CB 0.000 18.942 19.000 -0.098 0.000 0.831 2 N N 2.300 121.003 118.700 0.004 0.000 2.482 2 N HA 0.471 5.210 4.740 -0.000 0.000 0.260 2 N C -1.216 174.344 175.510 0.082 0.000 1.236 2 N CA -0.797 52.280 53.050 0.045 0.000 0.938 2 N CB 0.657 39.176 38.487 0.052 0.000 1.128 2 N HN 0.252 nan 8.380 nan 0.000 0.448 3 P HA -0.149 nan 4.420 nan 0.000 0.219 3 P C 0.804 178.145 177.300 0.067 0.000 1.146 3 P CA 1.230 64.367 63.100 0.061 0.000 0.808 3 P CB 0.186 31.912 31.700 0.044 0.000 0.779 4 L N -2.764 118.506 121.223 0.078 0.000 2.567 4 L HA 0.105 4.445 4.340 -0.000 0.000 0.225 4 L C 1.091 178.000 176.870 0.064 0.000 1.119 4 L CA -0.532 54.342 54.840 0.057 0.000 0.871 4 L CB -0.723 41.371 42.059 0.058 0.000 1.036 4 L HN -0.101 nan 8.230 nan 0.000 0.459 5 Y N 2.439 122.731 120.300 -0.012 0.000 2.852 5 Y HA -0.167 4.383 4.550 -0.000 0.000 0.343 5 Y C 1.181 177.054 175.900 -0.044 0.000 1.280 5 Y CA 0.262 58.350 58.100 -0.020 0.000 1.604 5 Y CB -0.239 38.214 38.460 -0.012 0.000 1.216 5 Y HN 0.217 nan 8.280 nan 0.000 0.541 6 Q N 2.010 121.404 119.800 -0.677 0.000 2.481 6 Q HA -0.298 4.042 4.340 -0.000 0.000 0.272 6 Q C -0.633 175.112 176.000 -0.425 0.000 1.157 6 Q CA 1.261 56.685 55.803 -0.631 0.000 0.935 6 Q CB -0.542 27.661 28.738 -0.891 0.000 1.338 6 Q HN 0.739 nan 8.270 nan 0.000 0.494 7 K N 0.053 120.275 120.400 -0.297 0.000 2.090 7 K HA 0.325 4.644 4.320 -0.000 0.000 0.249 7 K C -0.367 176.036 176.600 -0.329 0.000 0.995 7 K CA -0.835 55.281 56.287 -0.285 0.000 0.914 7 K CB 0.670 33.106 32.500 -0.107 0.000 1.057 7 K HN 0.170 nan 8.250 nan 0.000 0.462 8 H N 1.355 120.406 119.070 -0.032 0.000 2.527 8 H HA 0.204 4.760 4.556 -0.000 0.000 0.321 8 H C -0.431 174.898 175.328 0.002 0.000 1.087 8 H CA -0.425 55.610 56.048 -0.022 0.000 1.337 8 H CB 0.798 30.544 29.762 -0.026 0.000 1.440 8 H HN 0.233 nan 8.280 nan 0.000 0.490 9 I N 4.926 125.568 120.570 0.119 0.000 2.377 9 I HA -0.011 4.159 4.170 -0.000 0.000 0.282 9 I C 0.884 177.062 176.117 0.102 0.000 1.091 9 I CA 0.151 61.512 61.300 0.101 0.000 1.207 9 I CB 0.127 38.191 38.000 0.106 0.000 1.429 9 I HN 0.517 nan 8.210 nan 0.000 0.491 10 I N 1.446 122.069 120.570 0.089 0.000 2.947 10 I HA 0.201 4.371 4.170 -0.000 0.000 0.263 10 I C 0.973 177.131 176.117 0.069 0.000 1.130 10 I CA 0.747 62.085 61.300 0.063 0.000 1.448 10 I CB -0.258 37.764 38.000 0.037 0.000 1.222 10 I HN 0.426 nan 8.210 nan 0.000 0.453 11 S N -0.557 115.185 115.700 0.070 0.000 2.569 11 S HA 0.451 4.921 4.470 -0.000 0.000 0.280 11 S C 0.372 175.018 174.600 0.076 0.000 1.111 11 S CA -0.504 57.739 58.200 0.072 0.000 0.887 11 S CB 1.699 64.931 63.200 0.053 0.000 1.095 11 S HN 0.036 nan 8.310 nan 0.000 0.476 12 I N 3.230 123.850 120.570 0.083 0.000 2.500 12 I HA 0.071 4.241 4.170 -0.000 0.000 0.252 12 I C 1.524 177.682 176.117 0.067 0.000 1.142 12 I CA 1.259 62.609 61.300 0.083 0.000 1.451 12 I CB -0.328 37.727 38.000 0.092 0.000 1.093 12 I HN 0.639 nan 8.210 nan 0.000 0.430 13 N N 0.788 119.522 118.700 0.058 0.000 2.520 13 N HA -0.120 4.619 4.740 -0.000 0.000 0.185 13 N C 0.894 176.425 175.510 0.034 0.000 1.068 13 N CA 0.884 53.959 53.050 0.043 0.000 0.911 13 N CB -0.279 38.231 38.487 0.037 0.000 0.961 13 N HN 0.414 nan 8.380 nan 0.000 0.446 14 D N -0.191 120.233 120.400 0.040 0.000 2.367 14 D HA 0.119 4.759 4.640 -0.000 0.000 0.207 14 D C 0.356 176.678 176.300 0.037 0.000 1.034 14 D CA 0.116 54.137 54.000 0.035 0.000 0.861 14 D CB 0.718 41.542 40.800 0.040 0.000 0.943 14 D HN 0.197 nan 8.370 nan 0.000 0.515 15 L N 1.470 122.721 121.223 0.046 0.000 2.289 15 L HA 0.234 4.574 4.340 -0.000 0.000 0.285 15 L C 0.986 177.877 176.870 0.034 0.000 1.049 15 L CA -0.572 54.297 54.840 0.048 0.000 0.804 15 L CB 1.546 43.645 42.059 0.068 0.000 1.195 15 L HN -0.114 nan 8.230 nan 0.000 0.428 16 S N 2.983 118.695 115.700 0.020 0.000 2.655 16 S HA 0.241 4.711 4.470 -0.000 0.000 0.265 16 S C 1.082 175.667 174.600 -0.024 0.000 1.240 16 S CA -0.573 57.620 58.200 -0.011 0.000 0.986 16 S CB 1.247 64.439 63.200 -0.012 0.000 0.985 16 S HN 0.722 nan 8.310 nan 0.000 0.562 17 R N 0.281 120.717 120.500 -0.107 0.000 2.081 17 R HA -0.130 4.210 4.340 -0.000 0.000 0.235 17 R C 1.035 177.315 176.300 -0.033 0.000 1.131 17 R CA 1.931 57.908 56.100 -0.204 0.000 0.960 17 R CB -0.720 29.340 30.300 -0.400 0.000 0.856 17 R HN 0.747 nan 8.270 nan 0.000 0.436 18 D N 0.501 120.893 120.400 -0.014 0.000 2.144 18 D HA -0.127 4.512 4.640 -0.000 0.000 0.200 18 D C 1.377 177.712 176.300 0.057 0.000 0.978 18 D CA 0.968 54.986 54.000 0.030 0.000 0.833 18 D CB -0.194 40.616 40.800 0.016 0.000 0.961 18 D HN 0.255 nan 8.370 nan 0.000 0.470 19 D N 0.719 121.149 120.400 0.051 0.000 2.097 19 D HA -0.074 4.566 4.640 -0.000 0.000 0.195 19 D C 2.451 178.808 176.300 0.094 0.000 0.989 19 D CA 0.351 54.389 54.000 0.064 0.000 0.827 19 D CB -0.299 40.533 40.800 0.055 0.000 0.966 19 D HN 0.209 nan 8.370 nan 0.000 0.456 20 L N 0.841 122.138 121.223 0.123 0.000 2.042 20 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 20 L C 2.114 179.104 176.870 0.199 0.000 1.076 20 L CA 0.973 55.922 54.840 0.183 0.000 0.749 20 L CB -0.434 41.794 42.059 0.281 0.000 0.893 20 L HN 0.011 nan 8.230 nan 0.000 0.432 21 N N 0.062 118.890 118.700 0.212 0.000 2.142 21 N HA -0.167 4.573 4.740 -0.000 0.000 0.186 21 N C 1.747 177.335 175.510 0.131 0.000 1.023 21 N CA 0.969 54.133 53.050 0.190 0.000 0.852 21 N CB -0.422 38.176 38.487 0.185 0.000 0.998 21 N HN 0.144 nan 8.380 nan 0.000 0.424 22 L N 1.039 122.324 121.223 0.103 0.000 2.012 22 L HA -0.112 4.228 4.340 -0.000 0.000 0.210 22 L C 1.952 178.869 176.870 0.078 0.000 1.073 22 L CA 1.440 56.328 54.840 0.081 0.000 0.748 22 L CB -0.702 41.398 42.059 0.068 0.000 0.891 22 L HN -0.081 nan 8.230 nan 0.000 0.431 23 V N -0.664 119.298 119.914 0.081 0.000 2.343 23 V HA -0.264 3.855 4.120 -0.000 0.000 0.247 23 V C 2.504 178.634 176.094 0.060 0.000 1.051 23 V CA 1.718 64.056 62.300 0.063 0.000 1.036 23 V CB -0.579 31.283 31.823 0.065 0.000 0.654 23 V HN 0.390 nan 8.190 nan 0.000 0.451 24 L N 0.002 121.292 121.223 0.110 0.000 2.313 24 L HA 0.078 4.418 4.340 -0.000 0.000 0.214 24 L C 2.390 179.365 176.870 0.174 0.000 1.119 24 L CA 1.750 56.692 54.840 0.169 0.000 0.809 24 L CB -0.878 41.323 42.059 0.237 0.000 0.933 24 L HN 0.272 nan 8.230 nan 0.000 0.449 25 A N -1.815 121.079 122.820 0.123 0.000 1.970 25 A HA -0.089 4.231 4.320 -0.000 0.000 0.216 25 A C 2.286 179.917 177.584 0.077 0.000 1.170 25 A CA 1.712 53.813 52.037 0.107 0.000 0.645 25 A CB -0.644 18.407 19.000 0.084 0.000 0.816 25 A HN 0.364 nan 8.150 nan 0.000 0.447 26 T N 0.334 114.920 114.554 0.053 0.000 2.812 26 T HA 0.033 4.383 4.350 -0.000 0.000 0.264 26 T C 2.243 176.946 174.700 0.005 0.000 1.042 26 T CA 1.304 63.422 62.100 0.031 0.000 1.140 26 T CB -0.369 68.517 68.868 0.030 0.000 0.870 26 T HN 0.552 nan 8.240 nan 0.000 0.445 27 A N 1.587 124.374 122.820 -0.055 0.000 1.940 27 A HA 0.062 4.382 4.320 -0.000 0.000 0.219 27 A C 2.623 180.143 177.584 -0.107 0.000 1.176 27 A CA 1.934 53.861 52.037 -0.184 0.000 0.631 27 A CB -1.092 17.536 19.000 -0.620 0.000 0.814 27 A HN 0.512 nan 8.150 nan 0.000 0.446 28 A N -0.307 122.551 122.820 0.064 0.000 1.877 28 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 28 A C 2.136 179.739 177.584 0.032 0.000 1.186 28 A CA 1.786 53.916 52.037 0.154 0.000 0.620 28 A CB -0.441 18.677 19.000 0.197 0.000 0.822 28 A HN 0.536 nan 8.150 nan 0.000 0.443 29 K N -0.390 120.027 120.400 0.028 0.000 2.009 29 K HA -0.073 4.246 4.320 -0.000 0.000 0.210 29 K C 1.868 178.469 176.600 0.002 0.000 1.049 29 K CA 1.546 57.841 56.287 0.013 0.000 0.929 29 K CB -0.468 32.045 32.500 0.022 0.000 0.714 29 K HN 0.469 nan 8.250 nan 0.000 0.440 30 L N 1.073 122.306 121.223 0.017 0.000 2.191 30 L HA -0.177 4.163 4.340 -0.000 0.000 0.212 30 L C 2.562 179.448 176.870 0.028 0.000 1.103 30 L CA 1.102 55.974 54.840 0.054 0.000 0.769 30 L CB -0.322 41.801 42.059 0.107 0.000 0.908 30 L HN 0.196 nan 8.230 nan 0.000 0.438 31 K N 0.215 120.525 120.400 -0.149 0.000 2.103 31 K HA -0.119 4.201 4.320 -0.000 0.000 0.204 31 K C 2.128 178.593 176.600 -0.225 0.000 1.052 31 K CA 1.131 57.109 56.287 -0.514 0.000 0.945 31 K CB 0.035 32.040 32.500 -0.825 0.000 0.722 31 K HN 0.261 nan 8.250 nan 0.000 0.443 32 A N 0.954 123.706 122.820 -0.114 0.000 1.835 32 A HA -0.063 4.257 4.320 -0.000 0.000 0.213 32 A C 0.821 178.392 177.584 -0.022 0.000 1.210 32 A CA 1.136 53.139 52.037 -0.057 0.000 0.605 32 A CB -0.324 18.657 19.000 -0.031 0.000 0.860 32 A HN 0.381 nan 8.150 nan 0.000 0.447 33 N N 0.241 118.939 118.700 -0.004 0.000 2.511 33 N HA 0.451 5.190 4.740 -0.000 0.000 0.249 33 N C -3.110 172.416 175.510 0.025 0.000 0.971 33 N CA -1.972 51.085 53.050 0.011 0.000 0.938 33 N CB 1.030 39.523 38.487 0.011 0.000 1.131 33 N HN -0.021 nan 8.380 nan 0.000 0.505 34 P HA -0.039 nan 4.420 nan 0.000 0.267 34 P C -0.911 176.414 177.300 0.042 0.000 1.195 34 P CA 0.398 63.531 63.100 0.055 0.000 0.773 34 P CB 0.434 32.170 31.700 0.060 0.000 0.837 35 Q N 2.742 122.569 119.800 0.044 0.000 3.230 35 Q HA 0.164 4.504 4.340 -0.000 0.000 0.303 35 Q C -2.010 174.006 176.000 0.028 0.000 0.884 35 Q CA -1.257 54.564 55.803 0.031 0.000 0.859 35 Q CB 1.277 30.033 28.738 0.030 0.000 1.432 35 Q HN 0.404 nan 8.270 nan 0.000 0.403 36 P HA 0.020 nan 4.420 nan 0.000 0.245 36 P C 0.104 177.412 177.300 0.013 0.000 1.212 36 P CA 0.643 63.759 63.100 0.027 0.000 0.774 36 P CB 0.582 32.299 31.700 0.029 0.000 0.999 37 E N -1.203 118.998 120.200 0.000 0.000 2.846 37 E HA 0.101 4.451 4.350 -0.000 0.000 0.211 37 E C 1.072 177.655 176.600 -0.029 0.000 0.975 37 E CA -0.220 56.166 56.400 -0.024 0.000 1.211 37 E CB 0.109 29.789 29.700 -0.034 0.000 1.052 37 E HN 0.009 nan 8.360 nan 0.000 0.487 38 L N 0.469 121.688 121.223 -0.007 0.000 2.046 38 L HA -0.066 4.274 4.340 -0.000 0.000 0.208 38 L C 1.359 178.226 176.870 -0.005 0.000 1.077 38 L CA 1.783 56.622 54.840 -0.001 0.000 0.747 38 L CB 0.119 42.187 42.059 0.015 0.000 0.896 38 L HN 0.169 nan 8.230 nan 0.000 0.432 39 L N 0.040 121.260 121.223 -0.005 0.000 2.912 39 L HA 0.147 4.486 4.340 -0.000 0.000 0.240 39 L C 0.516 177.372 176.870 -0.024 0.000 1.262 39 L CA -0.284 54.557 54.840 0.000 0.000 1.058 39 L CB -0.430 41.637 42.059 0.013 0.000 1.383 39 L HN 0.113 nan 8.230 nan 0.000 0.512 40 K N 0.608 120.957 120.400 -0.084 0.000 2.489 40 K HA -0.069 4.250 4.320 -0.000 0.000 0.278 40 K C 0.297 176.787 176.600 -0.184 0.000 1.000 40 K CA 0.559 56.726 56.287 -0.199 0.000 1.012 40 K CB 0.078 32.373 32.500 -0.341 0.000 0.903 40 K HN 0.353 nan 8.250 nan 0.000 0.485 41 H N -0.109 118.979 119.070 0.031 0.000 3.642 41 H HA -0.154 4.402 4.556 -0.000 0.000 0.185 41 H C -0.455 174.893 175.328 0.033 0.000 0.992 41 H CA 0.643 56.710 56.048 0.031 0.000 1.216 41 H CB -0.527 29.253 29.762 0.030 0.000 1.055 41 H HN 0.466 nan 8.280 nan 0.000 0.351 42 K N 1.532 122.003 120.400 0.118 0.000 2.144 42 K HA 0.536 4.856 4.320 -0.000 0.000 0.270 42 K C 0.090 176.731 176.600 0.068 0.000 1.005 42 K CA -0.424 55.913 56.287 0.084 0.000 0.932 42 K CB 2.190 34.723 32.500 0.054 0.000 1.021 42 K HN -0.044 nan 8.250 nan 0.000 0.462 43 V N 4.363 124.316 119.914 0.064 0.000 2.540 43 V HA 0.482 4.601 4.120 -0.000 0.000 0.302 43 V C -0.025 176.093 176.094 0.041 0.000 1.035 43 V CA -0.818 61.516 62.300 0.058 0.000 0.873 43 V CB 1.692 33.566 31.823 0.085 0.000 0.992 43 V HN 0.578 nan 8.190 nan 0.000 0.428 44 I N 3.115 123.695 120.570 0.016 0.000 2.646 44 I HA 0.752 4.922 4.170 -0.000 0.000 0.299 44 I C 0.219 176.330 176.117 -0.009 0.000 1.036 44 I CA -0.738 60.559 61.300 -0.004 0.000 1.074 44 I CB 2.117 40.104 38.000 -0.022 0.000 1.258 44 I HN 0.668 nan 8.210 nan 0.000 0.430 45 A N 3.296 126.099 122.820 -0.030 0.000 2.274 45 A HA 0.532 4.851 4.320 -0.000 0.000 0.309 45 A C -0.124 177.399 177.584 -0.102 0.000 1.226 45 A CA -0.323 51.687 52.037 -0.044 0.000 0.853 45 A CB 0.958 19.928 19.000 -0.050 0.000 1.146 45 A HN 0.598 nan 8.150 nan 0.000 0.518 46 S N 2.260 117.899 115.700 -0.102 0.000 2.567 46 S HA 0.332 4.802 4.470 -0.000 0.000 0.262 46 S C -0.517 173.941 174.600 -0.237 0.000 1.237 46 S CA -0.520 57.638 58.200 -0.070 0.000 1.093 46 S CB -0.895 62.324 63.200 0.032 0.000 1.095 46 S HN 0.705 nan 8.310 nan 0.000 0.489 47 C N 5.542 124.539 119.300 -0.505 0.000 2.289 47 C HA 0.475 4.935 4.460 -0.000 0.000 0.340 47 C C -0.290 174.119 174.990 -0.969 0.000 1.152 47 C CA -0.743 57.615 59.018 -1.100 0.000 1.650 47 C CB -2.064 25.179 27.740 -0.829 0.000 2.203 47 C HN 0.768 nan 8.230 nan 0.000 0.511 48 F N 3.124 122.554 119.950 -0.866 0.000 2.359 48 F HA 0.371 4.898 4.527 -0.000 0.000 0.370 48 F C 0.735 176.384 175.800 -0.252 0.000 1.077 48 F CA -1.093 56.691 58.000 -0.360 0.000 1.136 48 F CB 0.211 39.085 39.000 -0.210 0.000 1.387 48 F HN 0.539 nan 8.300 nan 0.000 0.468 49 F N 0.068 120.037 119.950 0.031 0.000 2.293 49 F HA -0.069 4.458 4.527 -0.000 0.000 0.300 49 F C 1.328 177.152 175.800 0.041 0.000 1.086 49 F CA 0.609 58.693 58.000 0.141 0.000 1.375 49 F CB -0.030 38.981 39.000 0.018 0.000 1.045 49 F HN 0.290 nan 8.300 nan 0.000 0.516 50 E N 0.911 121.222 120.200 0.185 0.000 2.171 50 E HA 0.565 4.915 4.350 -0.000 0.000 0.271 50 E C -0.721 175.984 176.600 0.175 0.000 0.916 50 E CA -0.885 55.590 56.400 0.124 0.000 0.774 50 E CB 1.409 31.154 29.700 0.076 0.000 1.128 50 E HN 0.049 nan 8.360 nan 0.000 0.403 51 A N 3.307 126.215 122.820 0.146 0.000 2.425 51 A HA 0.354 4.674 4.320 -0.000 0.000 0.249 51 A C -0.116 177.562 177.584 0.157 0.000 1.084 51 A CA -0.097 52.028 52.037 0.148 0.000 0.781 51 A CB 0.829 19.880 19.000 0.085 0.000 1.019 51 A HN 0.420 nan 8.150 nan 0.000 0.490 52 S N 1.345 117.146 115.700 0.169 0.000 2.423 52 S HA 0.315 4.784 4.470 -0.000 0.000 0.213 52 S C 0.897 175.493 174.600 -0.008 0.000 1.131 52 S CA -0.010 58.270 58.200 0.133 0.000 1.155 52 S CB 0.126 63.477 63.200 0.251 0.000 1.202 52 S HN 0.765 nan 8.310 nan 0.000 0.441 53 T N 4.560 119.097 114.554 -0.028 0.000 2.635 53 T HA -0.144 4.205 4.350 -0.000 0.000 0.267 53 T C 2.171 176.835 174.700 -0.060 0.000 1.040 53 T CA 1.126 63.182 62.100 -0.073 0.000 1.156 53 T CB -0.148 68.700 68.868 -0.032 0.000 0.863 53 T HN 0.506 nan 8.240 nan 0.000 0.430 54 R N 0.959 121.462 120.500 0.005 0.000 2.097 54 R HA -0.096 4.244 4.340 -0.000 0.000 0.236 54 R C 2.726 179.046 176.300 0.034 0.000 1.135 54 R CA 1.882 58.000 56.100 0.030 0.000 0.934 54 R CB -1.514 28.831 30.300 0.075 0.000 0.846 54 R HN 0.418 nan 8.270 nan 0.000 0.431 55 T N 0.835 115.444 114.554 0.092 0.000 2.821 55 T HA -0.108 4.242 4.350 -0.000 0.000 0.267 55 T C 1.910 176.667 174.700 0.094 0.000 1.046 55 T CA 1.208 63.418 62.100 0.183 0.000 1.139 55 T CB -0.112 68.995 68.868 0.397 0.000 0.871 55 T HN 0.303 nan 8.240 nan 0.000 0.454 56 R N 0.516 120.857 120.500 -0.265 0.000 2.062 56 R HA 0.096 4.436 4.340 -0.000 0.000 0.229 56 R C 2.406 178.584 176.300 -0.203 0.000 1.128 56 R CA 0.863 56.601 56.100 -0.604 0.000 0.960 56 R CB -0.358 29.321 30.300 -1.035 0.000 0.855 56 R HN 0.327 nan 8.270 nan 0.000 0.432 57 L N 0.056 121.195 121.223 -0.140 0.000 2.042 57 L HA -0.201 4.138 4.340 -0.000 0.000 0.210 57 L C 2.604 179.461 176.870 -0.021 0.000 1.076 57 L CA 1.475 56.276 54.840 -0.064 0.000 0.749 57 L CB -0.513 41.513 42.059 -0.055 0.000 0.893 57 L HN 0.307 nan 8.230 nan 0.000 0.432 58 S N -0.666 115.020 115.700 -0.023 0.000 2.368 58 S HA -0.150 4.320 4.470 -0.000 0.000 0.224 58 S C 1.894 176.467 174.600 -0.046 0.000 1.029 58 S CA 0.998 59.164 58.200 -0.056 0.000 0.988 58 S CB -0.187 62.963 63.200 -0.084 0.000 0.838 58 S HN 0.241 nan 8.310 nan 0.000 0.462 59 F N 2.109 122.059 119.950 0.000 0.000 2.051 59 F HA -0.010 4.517 4.527 -0.000 0.000 0.296 59 F C 2.449 178.247 175.800 -0.002 0.000 1.122 59 F CA 1.733 59.752 58.000 0.031 0.000 1.201 59 F CB -0.739 38.337 39.000 0.126 0.000 0.978 59 F HN 0.303 nan 8.300 nan 0.000 0.472 60 E N -1.104 119.213 120.200 0.194 0.000 2.118 60 E HA -0.196 4.154 4.350 -0.000 0.000 0.195 60 E C 2.051 178.739 176.600 0.146 0.000 0.992 60 E CA 1.807 58.280 56.400 0.121 0.000 0.804 60 E CB -0.368 29.401 29.700 0.115 0.000 0.741 60 E HN 0.354 nan 8.360 nan 0.000 0.458 61 T N 0.578 115.202 114.554 0.117 0.000 2.777 61 T HA -0.106 4.244 4.350 -0.000 0.000 0.266 61 T C 2.103 176.833 174.700 0.050 0.000 1.040 61 T CA 1.302 63.463 62.100 0.101 0.000 1.141 61 T CB -0.151 68.725 68.868 0.013 0.000 0.868 61 T HN 0.086 nan 8.240 nan 0.000 0.444 62 S N 1.551 117.247 115.700 -0.007 0.000 2.400 62 S HA -0.032 4.438 4.470 -0.000 0.000 0.232 62 S C 2.034 176.638 174.600 0.007 0.000 1.025 62 S CA 1.088 59.267 58.200 -0.035 0.000 0.993 62 S CB -0.383 62.777 63.200 -0.066 0.000 0.808 62 S HN 0.449 nan 8.310 nan 0.000 0.478 63 M N 0.336 119.940 119.600 0.006 0.000 2.193 63 M HA -0.015 4.464 4.480 -0.000 0.000 0.265 63 M C 2.119 178.342 176.300 -0.128 0.000 1.071 63 M CA 1.098 56.360 55.300 -0.063 0.000 1.140 63 M CB -0.445 32.073 32.600 -0.136 0.000 1.369 63 M HN 0.267 nan 8.290 nan 0.000 0.423 64 H N 0.496 119.582 119.070 0.026 0.000 2.389 64 H HA 0.022 4.578 4.556 -0.000 0.000 0.299 64 H C 1.954 177.288 175.328 0.011 0.000 1.081 64 H CA 1.241 57.299 56.048 0.016 0.000 1.345 64 H CB -0.150 29.616 29.762 0.008 0.000 1.393 64 H HN 0.302 nan 8.280 nan 0.000 0.520 65 R N 0.518 121.078 120.500 0.099 0.000 2.328 65 R HA 0.002 4.342 4.340 -0.000 0.000 0.207 65 R C 1.169 177.497 176.300 0.047 0.000 1.056 65 R CA 0.386 56.524 56.100 0.063 0.000 1.016 65 R CB 0.121 30.442 30.300 0.036 0.000 0.872 65 R HN 0.278 nan 8.270 nan 0.000 0.471 66 L N -0.740 120.503 121.223 0.033 0.000 2.857 66 L HA 0.264 4.604 4.340 -0.000 0.000 0.249 66 L C 0.866 177.745 176.870 0.015 0.000 1.172 66 L CA 0.042 54.897 54.840 0.025 0.000 0.980 66 L CB 0.907 42.980 42.059 0.023 0.000 1.299 66 L HN 0.295 nan 8.230 nan 0.000 0.535 67 G N 0.261 109.075 108.800 0.024 0.000 2.157 67 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.248 67 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.248 67 G C 0.317 175.219 174.900 0.003 0.000 0.979 67 G CA 0.060 45.170 45.100 0.017 0.000 0.650 67 G HN 0.471 nan 8.290 nan 0.000 0.529 68 A N -0.117 122.688 122.820 -0.025 0.000 2.293 68 A HA 0.842 5.162 4.320 -0.000 0.000 0.302 68 A C 0.720 178.259 177.584 -0.075 0.000 1.119 68 A CA 0.623 52.638 52.037 -0.037 0.000 0.823 68 A CB 0.931 19.906 19.000 -0.042 0.000 1.097 68 A HN 0.906 nan 8.150 nan 0.000 0.491 69 S N -0.620 115.071 115.700 -0.015 0.000 2.610 69 S HA 0.526 4.996 4.470 -0.000 0.000 0.273 69 S C -0.322 174.255 174.600 -0.038 0.000 1.274 69 S CA -0.379 57.827 58.200 0.008 0.000 1.023 69 S CB 0.972 64.209 63.200 0.061 0.000 0.962 69 S HN 0.594 nan 8.310 nan 0.000 0.523 70 V N 3.372 123.275 119.914 -0.018 0.000 2.588 70 V HA 0.622 4.742 4.120 -0.000 0.000 0.304 70 V C -0.271 175.852 176.094 0.049 0.000 1.042 70 V CA -0.747 61.547 62.300 -0.010 0.000 0.877 70 V CB 1.483 33.271 31.823 -0.059 0.000 0.996 70 V HN 0.735 nan 8.190 nan 0.000 0.425 71 V N 1.176 121.120 119.914 0.051 0.000 2.960 71 V HA 1.162 5.282 4.120 -0.000 0.000 0.315 71 V C 0.213 176.342 176.094 0.059 0.000 1.087 71 V CA -0.013 62.333 62.300 0.075 0.000 0.982 71 V CB 1.384 33.275 31.823 0.114 0.000 1.039 71 V HN 1.493 nan 8.190 nan 0.000 0.437 72 G N 1.114 109.965 108.800 0.085 0.000 2.356 72 G HA2 0.544 4.504 3.960 -0.000 0.000 0.288 72 G HA3 0.544 4.504 3.960 -0.000 0.000 0.288 72 G C -1.603 173.356 174.900 0.099 0.000 1.302 72 G CA -0.141 44.978 45.100 0.031 0.000 0.887 72 G HN 2.079 nan 8.290 nan 0.000 0.521 73 F N -0.820 119.114 119.950 -0.026 0.000 2.631 73 F HA 0.873 5.400 4.527 -0.000 0.000 0.308 73 F C -0.104 175.691 175.800 -0.009 0.000 1.097 73 F CA -1.163 56.818 58.000 -0.032 0.000 0.952 73 F CB 1.594 40.556 39.000 -0.064 0.000 1.307 73 F HN 0.702 nan 8.300 nan 0.000 0.450 74 S N 0.837 116.605 115.700 0.114 0.000 2.509 74 S HA 0.688 5.158 4.470 -0.000 0.000 0.297 74 S C -0.989 173.745 174.600 0.224 0.000 1.118 74 S CA -0.351 57.912 58.200 0.105 0.000 1.074 74 S CB 2.288 65.504 63.200 0.027 0.000 1.038 74 S HN 0.895 nan 8.310 nan 0.000 0.498 75 D N 0.291 120.824 120.400 0.222 0.000 4.015 75 D HA 0.311 4.951 4.640 -0.000 0.000 0.190 75 D C -0.002 176.375 176.300 0.128 0.000 1.509 75 D CA 0.547 54.663 54.000 0.193 0.000 1.262 75 D CB -0.267 40.694 40.800 0.268 0.000 1.462 75 D HN 0.487 nan 8.370 nan 0.000 0.500 76 S N -1.438 114.331 115.700 0.116 0.000 3.257 76 S HA -0.099 4.371 4.470 -0.000 0.000 0.300 76 S C 0.169 174.799 174.600 0.049 0.000 1.275 76 S CA 1.101 59.344 58.200 0.071 0.000 1.023 76 S CB -1.900 61.340 63.200 0.066 0.000 1.180 76 S HN 1.086 nan 8.310 nan 0.000 0.660 77 A N 0.620 123.470 122.820 0.050 0.000 3.307 77 A HA 0.656 4.976 4.320 -0.000 0.000 0.289 77 A C 0.342 177.942 177.584 0.026 0.000 1.138 77 A CA -0.192 51.865 52.037 0.033 0.000 0.860 77 A CB -0.109 18.913 19.000 0.036 0.000 1.318 77 A HN 0.339 nan 8.150 nan 0.000 0.551 78 N N 1.365 120.076 118.700 0.017 0.000 2.694 78 N HA -0.186 4.554 4.740 -0.000 0.000 0.264 78 N C 0.325 175.828 175.510 -0.012 0.000 0.971 78 N CA 1.154 54.206 53.050 0.003 0.000 0.859 78 N CB -0.191 38.296 38.487 -0.001 0.000 0.952 78 N HN 0.697 nan 8.380 nan 0.000 0.575 79 T N -2.138 112.405 114.554 -0.018 0.000 3.474 79 T HA 0.188 4.537 4.350 -0.000 0.000 0.270 79 T C 1.023 175.651 174.700 -0.119 0.000 1.079 79 T CA -0.281 61.787 62.100 -0.053 0.000 1.110 79 T CB 0.732 69.581 68.868 -0.030 0.000 1.087 79 T HN 0.187 nan 8.240 nan 0.000 0.784 80 S N 0.068 115.719 115.700 -0.082 0.000 2.677 80 S HA -0.206 4.263 4.470 -0.000 0.000 0.315 80 S C 0.471 175.013 174.600 -0.097 0.000 1.329 80 S CA 0.826 58.978 58.200 -0.081 0.000 1.152 80 S CB -0.951 62.206 63.200 -0.072 0.000 1.334 80 S HN 0.642 nan 8.310 nan 0.000 0.774 81 L N 0.695 121.830 121.223 -0.147 0.000 2.292 81 L HA 0.625 4.965 4.340 -0.000 0.000 0.284 81 L C 1.244 178.098 176.870 -0.027 0.000 1.065 81 L CA 1.511 56.283 54.840 -0.113 0.000 0.806 81 L CB 0.706 42.627 42.059 -0.229 0.000 1.175 81 L HN 0.303 nan 8.230 nan 0.000 0.431 82 G N 2.066 110.859 108.800 -0.012 0.000 2.195 82 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.224 82 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.224 82 G C 0.403 175.291 174.900 -0.019 0.000 0.990 82 G CA -0.360 44.735 45.100 -0.008 0.000 0.639 82 G HN 0.441 nan 8.290 nan 0.000 0.514 83 K N 0.708 121.094 120.400 -0.024 0.000 2.219 83 K HA 0.587 4.907 4.320 -0.000 0.000 0.258 83 K C 1.135 177.721 176.600 -0.023 0.000 1.008 83 K CA 0.315 56.588 56.287 -0.023 0.000 0.928 83 K CB 1.027 33.511 32.500 -0.026 0.000 0.983 83 K HN 0.251 nan 8.250 nan 0.000 0.484 84 K N -0.445 119.943 120.400 -0.020 0.000 9.746 84 K HA -0.231 4.089 4.320 -0.000 0.000 0.453 84 K C 0.824 177.412 176.600 -0.021 0.000 0.567 84 K CA 2.315 58.590 56.287 -0.019 0.000 1.620 84 K CB -1.729 30.760 32.500 -0.018 0.000 0.787 84 K HN 0.928 nan 8.250 nan 0.000 1.126 85 G N 0.738 109.523 108.800 -0.025 0.000 5.540 85 G HA2 0.217 4.177 3.960 -0.000 0.000 0.197 85 G HA3 0.217 4.177 3.960 -0.000 0.000 0.197 85 G C -1.191 173.686 174.900 -0.038 0.000 0.747 85 G CA 0.143 45.226 45.100 -0.030 0.000 0.706 85 G HN 0.239 nan 8.290 nan 0.000 0.292 86 E N 2.369 122.548 120.200 -0.036 0.000 2.415 86 E HA 0.313 4.663 4.350 -0.000 0.000 0.260 86 E C 1.330 177.892 176.600 -0.063 0.000 1.016 86 E CA 0.177 56.550 56.400 -0.045 0.000 0.924 86 E CB 0.519 30.200 29.700 -0.032 0.000 0.961 86 E HN 0.363 nan 8.360 nan 0.000 0.459 87 T N 1.709 116.209 114.554 -0.091 0.000 2.802 87 T HA -0.025 4.325 4.350 -0.000 0.000 0.305 87 T C 1.108 175.711 174.700 -0.161 0.000 1.053 87 T CA -0.678 61.345 62.100 -0.129 0.000 1.058 87 T CB 0.754 69.525 68.868 -0.162 0.000 0.988 87 T HN 0.521 nan 8.240 nan 0.000 0.539 88 L N 1.615 122.716 121.223 -0.203 0.000 2.093 88 L HA 0.158 4.498 4.340 -0.000 0.000 0.208 88 L C 2.772 179.458 176.870 -0.307 0.000 1.085 88 L CA 2.098 56.797 54.840 -0.235 0.000 0.755 88 L CB -1.463 40.408 42.059 -0.313 0.000 0.904 88 L HN 0.942 nan 8.230 nan 0.000 0.435 89 A N -0.413 122.099 122.820 -0.513 0.000 1.903 89 A HA -0.297 4.023 4.320 -0.000 0.000 0.219 89 A C 2.008 179.230 177.584 -0.604 0.000 1.191 89 A CA 2.279 53.692 52.037 -1.041 0.000 0.638 89 A CB -1.006 17.060 19.000 -1.557 0.000 0.823 89 A HN 0.534 nan 8.150 nan 0.000 0.451 90 D N -0.879 119.311 120.400 -0.350 0.000 2.117 90 D HA -0.074 4.566 4.640 -0.000 0.000 0.197 90 D C 2.106 178.356 176.300 -0.083 0.000 0.987 90 D CA 1.751 55.653 54.000 -0.164 0.000 0.829 90 D CB -0.735 39.995 40.800 -0.116 0.000 0.961 90 D HN 0.442 nan 8.370 nan 0.000 0.460 91 T N 1.286 115.800 114.554 -0.066 0.000 2.652 91 T HA -0.121 4.229 4.350 -0.000 0.000 0.267 91 T C 1.893 176.606 174.700 0.021 0.000 1.039 91 T CA 0.627 62.736 62.100 0.014 0.000 1.153 91 T CB -0.071 68.849 68.868 0.087 0.000 0.863 91 T HN 0.076 nan 8.240 nan 0.000 0.428 92 I N 1.576 122.144 120.570 -0.002 0.000 2.394 92 I HA -0.052 4.118 4.170 -0.000 0.000 0.251 92 I C 2.491 178.618 176.117 0.016 0.000 1.136 92 I CA 1.063 62.374 61.300 0.020 0.000 1.425 92 I CB -1.389 36.629 38.000 0.031 0.000 1.079 92 I HN 0.171 nan 8.210 nan 0.000 0.425 93 S N 0.340 116.051 115.700 0.019 0.000 2.428 93 S HA -0.041 4.429 4.470 -0.000 0.000 0.230 93 S C 2.167 176.773 174.600 0.010 0.000 1.014 93 S CA 0.663 58.896 58.200 0.056 0.000 0.957 93 S CB 0.023 63.274 63.200 0.085 0.000 0.784 93 S HN 0.257 nan 8.310 nan 0.000 0.499 94 V N 1.489 121.399 119.914 -0.007 0.000 2.500 94 V HA 0.048 4.168 4.120 -0.000 0.000 0.243 94 V C 1.964 177.967 176.094 -0.152 0.000 1.039 94 V CA 0.988 63.285 62.300 -0.005 0.000 1.053 94 V CB -0.464 31.386 31.823 0.046 0.000 0.695 94 V HN 0.414 nan 8.190 nan 0.000 0.463 95 I N 1.434 121.882 120.570 -0.203 0.000 2.361 95 I HA -0.191 3.979 4.170 -0.000 0.000 0.251 95 I C 2.284 178.094 176.117 -0.511 0.000 1.133 95 I CA 1.756 62.777 61.300 -0.464 0.000 1.413 95 I CB -0.322 37.576 38.000 -0.171 0.000 1.073 95 I HN 0.427 nan 8.210 nan 0.000 0.424 96 S N -1.415 114.146 115.700 -0.232 0.000 2.660 96 S HA -0.048 4.422 4.470 -0.000 0.000 0.223 96 S C 1.564 176.088 174.600 -0.127 0.000 0.963 96 S CA 0.558 58.665 58.200 -0.154 0.000 0.932 96 S CB -0.414 62.756 63.200 -0.050 0.000 0.775 96 S HN 0.292 nan 8.310 nan 0.000 0.531 97 T N 1.578 116.026 114.554 -0.177 0.000 3.129 97 T HA 0.162 4.512 4.350 -0.000 0.000 0.251 97 T C 0.149 174.939 174.700 0.150 0.000 1.117 97 T CA 0.382 62.487 62.100 0.009 0.000 1.034 97 T CB -0.236 68.666 68.868 0.056 0.000 0.968 97 T HN 0.882 nan 8.240 nan 0.000 0.526 98 Y N -1.237 119.083 120.300 0.034 0.000 2.957 98 Y HA 0.527 5.077 4.550 -0.000 0.000 0.274 98 Y C -0.393 175.524 175.900 0.029 0.000 1.065 98 Y CA -1.529 56.589 58.100 0.030 0.000 1.273 98 Y CB -0.525 37.952 38.460 0.029 0.000 1.358 98 Y HN -0.019 nan 8.280 nan 0.000 0.585 99 V N -2.654 117.307 119.914 0.077 0.000 3.046 99 V HA 0.589 4.708 4.120 -0.000 0.000 0.316 99 V C -0.130 175.983 176.094 0.032 0.000 1.104 99 V CA -0.568 61.774 62.300 0.069 0.000 1.006 99 V CB 2.444 34.270 31.823 0.005 0.000 1.058 99 V HN 0.063 nan 8.190 nan 0.000 0.440 100 D N 1.165 121.585 120.400 0.034 0.000 2.367 100 D HA 0.495 5.135 4.640 -0.000 0.000 0.207 100 D C 0.581 176.882 176.300 0.001 0.000 1.034 100 D CA 1.374 55.388 54.000 0.023 0.000 0.861 100 D CB 1.343 42.165 40.800 0.037 0.000 0.943 100 D HN 0.993 nan 8.370 nan 0.000 0.515 101 A N 0.283 123.098 122.820 -0.009 0.000 2.604 101 A HA 0.620 4.940 4.320 -0.000 0.000 0.295 101 A C -1.546 176.014 177.584 -0.040 0.000 1.067 101 A CA -0.617 51.407 52.037 -0.021 0.000 0.683 101 A CB 1.178 20.166 19.000 -0.020 0.000 1.281 101 A HN 0.008 nan 8.150 nan 0.000 0.407 102 I N 1.581 122.121 120.570 -0.050 0.000 2.389 102 I HA 0.430 4.600 4.170 -0.000 0.000 0.288 102 I C -0.737 175.292 176.117 -0.146 0.000 0.999 102 I CA -0.874 60.376 61.300 -0.083 0.000 1.129 102 I CB 1.860 39.830 38.000 -0.051 0.000 1.288 102 I HN 0.351 nan 8.210 nan 0.000 0.444 103 V N 7.769 127.540 119.914 -0.238 0.000 2.427 103 V HA 0.545 4.665 4.120 -0.000 0.000 0.286 103 V C -0.005 175.831 176.094 -0.429 0.000 1.034 103 V CA -0.456 61.597 62.300 -0.410 0.000 0.893 103 V CB 1.548 32.980 31.823 -0.652 0.000 0.982 103 V HN 0.760 nan 8.190 nan 0.000 0.452 104 M N 4.528 123.872 119.600 -0.426 0.000 2.378 104 M HA 0.703 5.183 4.480 -0.000 0.000 0.289 104 M C -1.095 174.945 176.300 -0.433 0.000 1.136 104 M CA -0.716 54.334 55.300 -0.416 0.000 0.917 104 M CB 2.384 34.939 32.600 -0.075 0.000 1.669 104 M HN 0.486 nan 8.290 nan 0.000 0.461 105 R N 1.699 121.863 120.500 -0.559 0.000 2.664 105 R HA 0.618 4.958 4.340 -0.000 0.000 0.286 105 R C -1.650 174.690 176.300 0.068 0.000 0.967 105 R CA -0.403 55.515 56.100 -0.303 0.000 0.933 105 R CB 1.307 31.364 30.300 -0.405 0.000 1.146 105 R HN 0.928 nan 8.270 nan 0.000 0.468 106 H N 4.102 123.165 119.070 -0.011 0.000 3.046 106 H HA 0.224 4.780 4.556 -0.000 0.000 0.363 106 H C -2.289 173.035 175.328 -0.007 0.000 1.203 106 H CA -1.706 54.362 56.048 0.033 0.000 1.169 106 H CB 2.832 32.539 29.762 -0.091 0.000 1.851 106 H HN 0.417 nan 8.280 nan 0.000 0.546 107 P HA -0.067 nan 4.420 nan 0.000 0.221 107 P C -0.107 177.252 177.300 0.099 0.000 1.150 107 P CA 0.858 63.951 63.100 -0.012 0.000 0.800 107 P CB 1.001 32.644 31.700 -0.094 0.000 0.787 108 Q N 0.350 120.309 119.800 0.266 0.000 2.230 108 Q HA 0.231 4.571 4.340 -0.000 0.000 0.248 108 Q C -0.328 175.711 176.000 0.064 0.000 0.915 108 Q CA -0.563 55.319 55.803 0.132 0.000 0.900 108 Q CB 0.751 29.557 28.738 0.114 0.000 1.229 108 Q HN 0.021 nan 8.270 nan 0.000 0.439 109 E N -0.005 120.207 120.200 0.019 0.000 2.338 109 E HA 0.382 4.732 4.350 -0.000 0.000 0.272 109 E C 0.626 177.203 176.600 -0.037 0.000 1.029 109 E CA 0.867 57.267 56.400 -0.000 0.000 0.872 109 E CB 0.889 30.592 29.700 0.004 0.000 1.015 109 E HN 0.807 nan 8.360 nan 0.000 0.417 110 G N 1.635 110.404 108.800 -0.052 0.000 2.232 110 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.226 110 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.226 110 G C 1.207 176.031 174.900 -0.126 0.000 0.996 110 G CA 0.451 45.507 45.100 -0.074 0.000 0.626 110 G HN 0.654 nan 8.290 nan 0.000 0.509 111 A N 0.689 123.388 122.820 -0.203 0.000 1.940 111 A HA 0.350 4.669 4.320 -0.000 0.000 0.219 111 A C 2.790 180.231 177.584 -0.239 0.000 1.176 111 A CA 2.958 54.782 52.037 -0.356 0.000 0.631 111 A CB -0.799 17.752 19.000 -0.748 0.000 0.814 111 A HN 1.805 nan 8.150 nan 0.000 0.446 112 A N -0.399 122.333 122.820 -0.148 0.000 1.897 112 A HA -0.089 4.231 4.320 -0.000 0.000 0.215 112 A C 2.204 179.724 177.584 -0.106 0.000 1.181 112 A CA 1.635 53.608 52.037 -0.106 0.000 0.620 112 A CB -0.438 18.522 19.000 -0.066 0.000 0.821 112 A HN 0.556 nan 8.150 nan 0.000 0.443 113 R N -0.296 120.149 120.500 -0.092 0.000 2.096 113 R HA -0.058 4.282 4.340 -0.000 0.000 0.235 113 R C 2.052 178.296 176.300 -0.093 0.000 1.127 113 R CA 1.561 57.606 56.100 -0.093 0.000 0.968 113 R CB -0.436 29.825 30.300 -0.064 0.000 0.861 113 R HN 0.537 nan 8.270 nan 0.000 0.440 114 L N 0.088 121.267 121.223 -0.073 0.000 2.093 114 L HA -0.038 4.301 4.340 -0.000 0.000 0.208 114 L C 2.298 179.202 176.870 0.058 0.000 1.085 114 L CA 1.584 56.423 54.840 -0.001 0.000 0.755 114 L CB -0.416 41.632 42.059 -0.019 0.000 0.904 114 L HN 0.318 nan 8.230 nan 0.000 0.435 115 A N -0.577 122.227 122.820 -0.027 0.000 1.917 115 A HA -0.258 4.062 4.320 -0.000 0.000 0.219 115 A C 2.217 179.782 177.584 -0.032 0.000 1.182 115 A CA 2.423 54.462 52.037 0.004 0.000 0.633 115 A CB -1.259 17.709 19.000 -0.053 0.000 0.819 115 A HN 0.511 nan 8.150 nan 0.000 0.448 116 T N -0.246 114.194 114.554 -0.190 0.000 2.778 116 T HA -0.178 4.172 4.350 -0.000 0.000 0.269 116 T C 1.576 176.108 174.700 -0.280 0.000 1.050 116 T CA 1.878 63.728 62.100 -0.416 0.000 1.137 116 T CB -0.256 68.319 68.868 -0.489 0.000 0.860 116 T HN 0.702 nan 8.240 nan 0.000 0.468 117 E N -0.950 119.113 120.200 -0.228 0.000 2.435 117 E HA 0.082 4.431 4.350 -0.000 0.000 0.195 117 E C 0.815 176.952 176.600 -0.772 0.000 1.029 117 E CA 0.487 56.617 56.400 -0.450 0.000 0.865 117 E CB 0.142 29.552 29.700 -0.484 0.000 0.833 117 E HN 0.526 nan 8.360 nan 0.000 0.510 118 F N -1.504 118.395 119.950 -0.083 0.000 2.789 118 F HA 0.069 4.596 4.527 -0.000 0.000 0.320 118 F C 1.991 177.761 175.800 -0.050 0.000 1.079 118 F CA 0.032 57.997 58.000 -0.060 0.000 1.205 118 F CB 0.546 39.509 39.000 -0.062 0.000 1.046 118 F HN -0.079 nan 8.300 nan 0.000 0.586 119 S N -0.483 115.243 115.700 0.042 0.000 2.607 119 S HA 0.375 4.845 4.470 -0.000 0.000 0.224 119 S C 1.605 176.221 174.600 0.027 0.000 0.969 119 S CA 0.510 58.732 58.200 0.036 0.000 0.927 119 S CB -0.820 62.396 63.200 0.027 0.000 0.772 119 S HN 0.584 nan 8.310 nan 0.000 0.533 120 G N 3.280 112.083 108.800 0.006 0.000 2.565 120 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.295 120 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.295 120 G C 0.117 175.032 174.900 0.025 0.000 1.165 120 G CA 0.247 45.351 45.100 0.006 0.000 0.977 120 G HN 0.934 nan 8.290 nan 0.000 0.546 121 N N -0.105 118.604 118.700 0.015 0.000 2.480 121 N HA 0.354 5.093 4.740 -0.000 0.000 0.281 121 N C -0.406 175.095 175.510 -0.014 0.000 1.381 121 N CA -0.206 52.843 53.050 -0.001 0.000 0.903 121 N CB 1.551 40.018 38.487 -0.033 0.000 1.274 121 N HN 0.458 nan 8.380 nan 0.000 0.505 122 V N 2.790 122.718 119.914 0.023 0.000 2.406 122 V HA 0.316 4.435 4.120 -0.000 0.000 0.272 122 V C -1.860 174.266 176.094 0.054 0.000 1.043 122 V CA -1.530 60.775 62.300 0.007 0.000 0.915 122 V CB 1.441 33.267 31.823 0.005 0.000 0.988 122 V HN 0.252 nan 8.190 nan 0.000 0.466 123 P HA 0.152 nan 4.420 nan 0.000 0.271 123 P C -0.787 176.588 177.300 0.124 0.000 1.218 123 P CA -0.013 63.097 63.100 0.016 0.000 0.780 123 P CB 1.110 32.722 31.700 -0.147 0.000 0.901 124 V N 4.367 124.470 119.914 0.316 0.000 2.370 124 V HA 0.303 4.422 4.120 -0.000 0.000 0.283 124 V C 0.441 176.587 176.094 0.087 0.000 1.023 124 V CA -0.534 61.838 62.300 0.120 0.000 0.857 124 V CB 1.086 32.918 31.823 0.015 0.000 0.985 124 V HN 0.359 nan 8.190 nan 0.000 0.443 125 L N 4.034 125.256 121.223 -0.001 0.000 2.322 125 L HA 0.545 4.885 4.340 -0.000 0.000 0.281 125 L C -0.168 176.681 176.870 -0.035 0.000 1.014 125 L CA -0.509 54.340 54.840 0.014 0.000 0.815 125 L CB 1.859 43.924 42.059 0.010 0.000 1.247 125 L HN 0.592 nan 8.230 nan 0.000 0.421 126 N N 2.050 120.768 118.700 0.031 0.000 2.434 126 N HA 0.361 5.101 4.740 -0.000 0.000 0.272 126 N C 0.125 175.677 175.510 0.071 0.000 1.040 126 N CA -0.157 52.898 53.050 0.008 0.000 0.956 126 N CB 1.923 40.432 38.487 0.036 0.000 1.108 126 N HN 0.716 nan 8.380 nan 0.000 0.481 127 A N 2.139 124.942 122.820 -0.028 0.000 2.465 127 A HA 0.566 4.886 4.320 -0.000 0.000 0.255 127 A C 0.515 178.011 177.584 -0.147 0.000 1.274 127 A CA 0.252 52.343 52.037 0.090 0.000 0.920 127 A CB -0.658 18.354 19.000 0.020 0.000 1.033 127 A HN 0.918 nan 8.150 nan 0.000 0.516 128 G N 0.952 109.654 108.800 -0.163 0.000 2.621 128 G HA2 0.357 4.317 3.960 -0.000 0.000 0.355 128 G HA3 0.357 4.317 3.960 -0.000 0.000 0.355 128 G C -1.750 173.101 174.900 -0.082 0.000 1.509 128 G CA -0.279 44.683 45.100 -0.231 0.000 1.000 128 G HN 0.409 nan 8.290 nan 0.000 0.646 129 D N 1.872 122.256 120.400 -0.028 0.000 2.454 129 D HA 0.585 5.224 4.640 -0.000 0.000 0.247 129 D C 1.212 177.529 176.300 0.029 0.000 1.129 129 D CA 0.428 54.435 54.000 0.011 0.000 0.877 129 D CB 0.790 41.587 40.800 -0.005 0.000 1.082 129 D HN 1.731 nan 8.370 nan 0.000 0.537 130 G N 3.074 111.899 108.800 0.041 0.000 2.627 130 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.312 130 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.312 130 G C 0.798 175.728 174.900 0.049 0.000 1.299 130 G CA 0.903 46.029 45.100 0.042 0.000 0.989 130 G HN 1.109 nan 8.290 nan 0.000 0.547 131 S N 0.781 116.518 115.700 0.062 0.000 2.743 131 S HA 0.185 4.655 4.470 -0.000 0.000 0.230 131 S C 1.244 175.912 174.600 0.115 0.000 0.950 131 S CA 1.012 59.270 58.200 0.096 0.000 0.976 131 S CB 0.266 63.536 63.200 0.116 0.000 0.779 131 S HN 0.779 nan 8.310 nan 0.000 0.487 132 N N 1.479 120.230 118.700 0.086 0.000 2.358 132 N HA 0.130 4.870 4.740 -0.000 0.000 0.209 132 N C 0.248 175.826 175.510 0.112 0.000 1.033 132 N CA 0.830 53.933 53.050 0.088 0.000 1.021 132 N CB 0.149 38.665 38.487 0.048 0.000 1.244 132 N HN 0.286 nan 8.380 nan 0.000 0.523 133 Q N -1.118 118.741 119.800 0.098 0.000 2.496 133 Q HA 0.256 4.596 4.340 -0.000 0.000 0.286 133 Q C -1.195 174.907 176.000 0.170 0.000 1.103 133 Q CA -0.478 55.404 55.803 0.133 0.000 0.813 133 Q CB 1.824 30.628 28.738 0.110 0.000 1.444 133 Q HN 0.532 nan 8.270 nan 0.000 0.443 134 H N 0.336 119.465 119.070 0.097 0.000 2.927 134 H HA 0.255 4.811 4.556 -0.000 0.000 0.213 134 H C -2.287 173.113 175.328 0.119 0.000 1.363 134 H CA -1.824 54.293 56.048 0.114 0.000 1.369 134 H CB 0.446 30.278 29.762 0.117 0.000 2.040 134 H HN 0.227 nan 8.280 nan 0.000 0.544 135 P HA -0.133 nan 4.420 nan 0.000 0.216 135 P C 1.569 178.946 177.300 0.128 0.000 1.150 135 P CA 1.515 64.713 63.100 0.164 0.000 0.843 135 P CB 0.373 32.166 31.700 0.155 0.000 0.787 136 T N -1.486 113.172 114.554 0.172 0.000 3.023 136 T HA -0.109 4.241 4.350 -0.000 0.000 0.266 136 T C 1.815 176.486 174.700 -0.047 0.000 1.093 136 T CA 0.985 63.137 62.100 0.088 0.000 1.129 136 T CB -0.363 68.640 68.868 0.225 0.000 0.899 136 T HN 0.063 nan 8.240 nan 0.000 0.491 137 Q N 0.484 120.149 119.800 -0.225 0.000 2.187 137 Q HA -0.001 4.339 4.340 -0.000 0.000 0.199 137 Q C 2.083 178.041 176.000 -0.069 0.000 0.957 137 Q CA 1.490 57.120 55.803 -0.288 0.000 0.857 137 Q CB -0.346 27.982 28.738 -0.683 0.000 0.929 137 Q HN 0.365 nan 8.270 nan 0.000 0.453 138 T N 0.691 115.237 114.554 -0.013 0.000 2.985 138 T HA 0.023 4.373 4.350 -0.000 0.000 0.266 138 T C 1.579 176.324 174.700 0.074 0.000 1.076 138 T CA 0.773 62.897 62.100 0.041 0.000 1.135 138 T CB -0.051 68.850 68.868 0.056 0.000 0.890 138 T HN 0.205 nan 8.240 nan 0.000 0.480 139 L N 0.999 122.266 121.223 0.072 0.000 2.027 139 L HA -0.044 4.296 4.340 -0.000 0.000 0.206 139 L C 2.498 179.443 176.870 0.124 0.000 1.074 139 L CA 1.235 56.131 54.840 0.093 0.000 0.745 139 L CB -0.728 41.370 42.059 0.065 0.000 0.898 139 L HN 0.337 nan 8.230 nan 0.000 0.433 140 L N -2.771 118.510 121.223 0.097 0.000 2.141 140 L HA -0.079 4.261 4.340 -0.000 0.000 0.209 140 L C 1.881 178.893 176.870 0.237 0.000 1.094 140 L CA 1.522 56.462 54.840 0.167 0.000 0.763 140 L CB -0.784 41.326 42.059 0.086 0.000 0.908 140 L HN 0.037 nan 8.230 nan 0.000 0.437 141 D N 0.923 121.433 120.400 0.183 0.000 2.084 141 D HA -0.125 4.515 4.640 -0.000 0.000 0.196 141 D C 2.414 178.816 176.300 0.171 0.000 0.985 141 D CA 1.721 55.847 54.000 0.210 0.000 0.826 141 D CB -0.364 40.556 40.800 0.199 0.000 0.978 141 D HN 0.373 nan 8.370 nan 0.000 0.456 142 L N -0.098 121.206 121.223 0.136 0.000 2.043 142 L HA -0.195 4.144 4.340 -0.000 0.000 0.212 142 L C 2.411 179.355 176.870 0.123 0.000 1.075 142 L CA 0.885 55.780 54.840 0.092 0.000 0.752 142 L CB -0.399 41.715 42.059 0.091 0.000 0.891 142 L HN -0.000 nan 8.230 nan 0.000 0.432 143 F N 0.844 120.827 119.950 0.055 0.000 2.146 143 F HA -0.198 4.329 4.527 -0.000 0.000 0.298 143 F C 2.461 178.314 175.800 0.088 0.000 1.096 143 F CA 1.907 59.947 58.000 0.068 0.000 1.275 143 F CB -0.473 38.585 39.000 0.097 0.000 1.008 143 F HN -0.071 nan 8.300 nan 0.000 0.480 144 T N 1.272 115.873 114.554 0.078 0.000 2.915 144 T HA -0.087 4.263 4.350 -0.000 0.000 0.269 144 T C 2.155 176.845 174.700 -0.016 0.000 1.071 144 T CA 1.605 63.730 62.100 0.042 0.000 1.132 144 T CB -0.329 68.678 68.868 0.231 0.000 0.878 144 T HN 0.273 nan 8.240 nan 0.000 0.479 145 I N 0.855 121.420 120.570 -0.008 0.000 2.286 145 I HA -0.160 4.010 4.170 -0.000 0.000 0.245 145 I C 2.831 178.873 176.117 -0.125 0.000 1.104 145 I CA 1.185 62.453 61.300 -0.052 0.000 1.397 145 I CB -0.420 37.559 38.000 -0.035 0.000 1.072 145 I HN 0.257 nan 8.210 nan 0.000 0.417 146 Q N 1.317 121.028 119.800 -0.149 0.000 1.993 146 Q HA -0.299 4.040 4.340 -0.000 0.000 0.202 146 Q C 2.211 178.083 176.000 -0.212 0.000 0.984 146 Q CA 2.156 57.854 55.803 -0.175 0.000 0.837 146 Q CB -0.132 28.518 28.738 -0.146 0.000 0.902 146 Q HN 0.470 nan 8.270 nan 0.000 0.423 147 E N -0.731 119.267 120.200 -0.336 0.000 2.118 147 E HA -0.200 4.150 4.350 -0.000 0.000 0.195 147 E C 1.719 178.201 176.600 -0.198 0.000 0.992 147 E CA 1.868 58.073 56.400 -0.324 0.000 0.804 147 E CB 0.006 29.367 29.700 -0.565 0.000 0.741 147 E HN 0.598 nan 8.360 nan 0.000 0.458 148 T N -2.207 112.230 114.554 -0.194 0.000 3.031 148 T HA 0.040 4.390 4.350 -0.000 0.000 0.254 148 T C 1.682 176.258 174.700 -0.207 0.000 1.060 148 T CA 0.123 62.078 62.100 -0.242 0.000 1.135 148 T CB 0.233 68.869 68.868 -0.386 0.000 0.896 148 T HN 0.002 nan 8.240 nan 0.000 0.472 149 Q N 0.623 120.321 119.800 -0.170 0.000 2.384 149 Q HA 0.326 4.666 4.340 -0.000 0.000 0.207 149 Q C 1.973 177.900 176.000 -0.123 0.000 0.904 149 Q CA 0.795 56.513 55.803 -0.141 0.000 0.933 149 Q CB 0.211 28.873 28.738 -0.127 0.000 1.077 149 Q HN 0.753 nan 8.270 nan 0.000 0.522 150 G N 2.288 111.015 108.800 -0.123 0.000 2.245 150 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.264 150 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.264 150 G C 0.343 175.187 174.900 -0.093 0.000 0.985 150 G CA 0.796 45.837 45.100 -0.099 0.000 0.625 150 G HN 0.445 nan 8.290 nan 0.000 0.536 151 R N -2.172 118.260 120.500 -0.112 0.000 2.752 151 R HA 0.753 5.093 4.340 -0.000 0.000 0.271 151 R C -0.495 175.699 176.300 -0.175 0.000 1.026 151 R CA -1.052 54.977 56.100 -0.119 0.000 0.901 151 R CB 0.353 30.598 30.300 -0.091 0.000 1.243 151 R HN 0.259 nan 8.270 nan 0.000 0.463 152 L N 0.725 121.799 121.223 -0.249 0.000 3.016 152 L HA 0.323 4.663 4.340 -0.000 0.000 0.267 152 L C -1.177 175.528 176.870 -0.276 0.000 1.182 152 L CA 0.310 54.903 54.840 -0.410 0.000 0.997 152 L CB -0.113 41.417 42.059 -0.882 0.000 1.354 152 L HN 0.798 nan 8.230 nan 0.000 0.569 153 D N -3.282 117.054 120.400 -0.107 0.000 2.477 153 D HA 0.411 5.051 4.640 -0.000 0.000 0.234 153 D C -0.093 176.171 176.300 -0.059 0.000 1.048 153 D CA -0.780 53.221 54.000 0.002 0.000 0.959 153 D CB 0.379 41.237 40.800 0.097 0.000 1.408 153 D HN -0.044 nan 8.370 nan 0.000 0.496 154 N N -1.361 117.300 118.700 -0.065 0.000 2.747 154 N HA -0.174 4.566 4.740 -0.000 0.000 0.249 154 N C -1.002 174.384 175.510 -0.207 0.000 1.107 154 N CA 0.287 53.260 53.050 -0.129 0.000 0.707 154 N CB -1.249 37.168 38.487 -0.116 0.000 1.054 154 N HN 0.393 nan 8.380 nan 0.000 0.555 155 L N 0.070 121.177 121.223 -0.194 0.000 2.360 155 L HA 0.382 4.721 4.340 -0.000 0.000 0.271 155 L C 0.514 177.260 176.870 -0.205 0.000 1.057 155 L CA -0.587 54.130 54.840 -0.206 0.000 0.803 155 L CB 0.900 42.859 42.059 -0.167 0.000 1.207 155 L HN 0.237 nan 8.230 nan 0.000 0.445 156 H N 1.193 120.180 119.070 -0.138 0.000 2.673 156 H HA 0.394 4.950 4.556 -0.000 0.000 0.293 156 H C -0.987 174.311 175.328 -0.049 0.000 1.065 156 H CA -0.679 55.313 56.048 -0.093 0.000 1.236 156 H CB 1.410 31.221 29.762 0.083 0.000 1.389 156 H HN 0.175 nan 8.280 nan 0.000 0.481 157 V N 2.974 122.845 119.914 -0.071 0.000 2.384 157 V HA 0.503 4.623 4.120 -0.000 0.000 0.287 157 V C 0.054 176.237 176.094 0.148 0.000 1.020 157 V CA -0.692 61.604 62.300 -0.007 0.000 0.850 157 V CB 1.343 33.084 31.823 -0.137 0.000 0.987 157 V HN 0.820 nan 8.190 nan 0.000 0.436 158 A N 7.151 130.106 122.820 0.225 0.000 2.312 158 A HA 0.899 5.219 4.320 -0.000 0.000 0.326 158 A C -0.352 177.416 177.584 0.306 0.000 1.172 158 A CA -0.585 51.619 52.037 0.278 0.000 0.821 158 A CB 0.844 19.950 19.000 0.177 0.000 1.166 158 A HN 0.764 nan 8.150 nan 0.000 0.493 159 M N 3.093 122.919 119.600 0.377 0.000 2.190 159 M HA 0.402 4.882 4.480 -0.000 0.000 0.312 159 M C -1.277 175.225 176.300 0.337 0.000 0.990 159 M CA -0.519 55.015 55.300 0.390 0.000 0.927 159 M CB 1.534 34.413 32.600 0.464 0.000 1.571 159 M HN 0.306 nan 8.290 nan 0.000 0.427 160 V N 2.484 122.556 119.914 0.262 0.000 2.495 160 V HA 0.948 5.068 4.120 -0.000 0.000 0.298 160 V C 0.497 176.694 176.094 0.172 0.000 1.031 160 V CA 0.181 62.624 62.300 0.239 0.000 0.871 160 V CB 1.394 33.342 31.823 0.208 0.000 0.988 160 V HN 1.168 nan 8.190 nan 0.000 0.432 161 G N 4.606 113.481 108.800 0.126 0.000 2.253 161 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.190 161 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.190 161 G C -1.048 173.802 174.900 -0.084 0.000 1.274 161 G CA -0.061 45.051 45.100 0.019 0.000 1.275 161 G HN 0.735 nan 8.290 nan 0.000 0.518 162 D N 1.415 121.787 120.400 -0.046 0.000 2.396 162 D HA 0.555 5.195 4.640 -0.000 0.000 0.225 162 D C 1.401 177.662 176.300 -0.065 0.000 1.121 162 D CA -0.430 53.535 54.000 -0.059 0.000 0.853 162 D CB 0.658 41.472 40.800 0.025 0.000 1.043 162 D HN 0.347 nan 8.370 nan 0.000 0.500 163 L N 3.328 124.486 121.223 -0.108 0.000 2.554 163 L HA 0.156 4.495 4.340 -0.000 0.000 0.225 163 L C 2.215 179.021 176.870 -0.106 0.000 1.104 163 L CA -0.006 54.763 54.840 -0.118 0.000 0.866 163 L CB 0.116 42.081 42.059 -0.156 0.000 1.047 163 L HN 0.359 nan 8.230 nan 0.000 0.468 164 K N 0.048 120.333 120.400 -0.192 0.000 2.116 164 K HA -0.113 4.207 4.320 -0.000 0.000 0.203 164 K C 1.577 178.041 176.600 -0.226 0.000 1.052 164 K CA 1.378 57.489 56.287 -0.293 0.000 0.952 164 K CB 0.174 32.304 32.500 -0.616 0.000 0.729 164 K HN 0.152 nan 8.250 nan 0.000 0.446 165 Y N -0.375 119.953 120.300 0.046 0.000 2.462 165 Y HA 0.279 4.829 4.550 -0.000 0.000 0.253 165 Y C 1.046 176.899 175.900 -0.078 0.000 1.095 165 Y CA -0.203 57.923 58.100 0.044 0.000 1.283 165 Y CB 0.158 38.638 38.460 0.033 0.000 1.138 165 Y HN -0.028 nan 8.280 nan 0.000 0.522 166 G N 2.020 110.771 108.800 -0.081 0.000 2.428 166 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.290 166 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.290 166 G C 1.291 175.942 174.900 -0.416 0.000 0.996 166 G CA -0.238 44.764 45.100 -0.164 0.000 1.406 166 G HN 0.292 nan 8.290 nan 0.000 0.445 167 R N 1.731 122.126 120.500 -0.175 0.000 2.133 167 R HA -0.196 4.144 4.340 -0.000 0.000 0.247 167 R C 2.429 178.705 176.300 -0.040 0.000 1.151 167 R CA 2.316 58.374 56.100 -0.070 0.000 0.971 167 R CB -0.515 29.835 30.300 0.083 0.000 0.866 167 R HN 0.595 nan 8.270 nan 0.000 0.447 168 T N -1.550 113.006 114.554 0.004 0.000 2.896 168 T HA -0.049 4.301 4.350 -0.000 0.000 0.263 168 T C 2.057 176.738 174.700 -0.033 0.000 1.050 168 T CA 1.076 63.202 62.100 0.043 0.000 1.140 168 T CB -0.603 68.343 68.868 0.131 0.000 0.877 168 T HN 0.207 nan 8.240 nan 0.000 0.457 169 V N 0.056 119.924 119.914 -0.075 0.000 2.490 169 V HA -0.167 3.953 4.120 -0.000 0.000 0.250 169 V C 2.320 178.364 176.094 -0.083 0.000 1.061 169 V CA 1.692 63.934 62.300 -0.097 0.000 1.064 169 V CB -1.552 30.244 31.823 -0.044 0.000 0.670 169 V HN 0.615 nan 8.190 nan 0.000 0.461 170 H N 1.549 120.566 119.070 -0.089 0.000 2.326 170 H HA -0.055 4.501 4.556 -0.000 0.000 0.301 170 H C 2.605 177.881 175.328 -0.086 0.000 1.081 170 H CA 1.462 57.429 56.048 -0.135 0.000 1.334 170 H CB -0.053 29.660 29.762 -0.081 0.000 1.385 170 H HN 0.560 nan 8.280 nan 0.000 0.504 171 S N 0.942 116.698 115.700 0.094 0.000 2.387 171 S HA -0.108 4.362 4.470 -0.000 0.000 0.226 171 S C 2.065 176.679 174.600 0.022 0.000 1.026 171 S CA 0.697 58.938 58.200 0.068 0.000 0.972 171 S CB -0.215 63.038 63.200 0.088 0.000 0.814 171 S HN 0.163 nan 8.310 nan 0.000 0.477 172 L N 2.195 123.399 121.223 -0.032 0.000 2.141 172 L HA -0.023 4.316 4.340 -0.000 0.000 0.209 172 L C 2.210 179.077 176.870 -0.004 0.000 1.094 172 L CA 1.629 56.436 54.840 -0.054 0.000 0.763 172 L CB -1.204 40.711 42.059 -0.240 0.000 0.908 172 L HN 0.195 nan 8.230 nan 0.000 0.437 173 T N -1.099 113.420 114.554 -0.058 0.000 2.746 173 T HA -0.218 4.132 4.350 -0.000 0.000 0.267 173 T C 1.832 176.463 174.700 -0.115 0.000 1.039 173 T CA 1.632 63.632 62.100 -0.167 0.000 1.142 173 T CB -0.120 68.570 68.868 -0.296 0.000 0.866 173 T HN 0.402 nan 8.240 nan 0.000 0.444 174 Q N 0.290 120.057 119.800 -0.054 0.000 2.084 174 Q HA 0.007 4.347 4.340 -0.000 0.000 0.202 174 Q C 2.576 178.612 176.000 0.060 0.000 0.978 174 Q CA 1.471 57.271 55.803 -0.005 0.000 0.844 174 Q CB -0.263 28.484 28.738 0.015 0.000 0.898 174 Q HN 0.561 nan 8.270 nan 0.000 0.426 175 A N 0.267 123.145 122.820 0.097 0.000 1.873 175 A HA -0.129 4.191 4.320 -0.000 0.000 0.215 175 A C 1.950 179.703 177.584 0.282 0.000 1.186 175 A CA 0.981 53.121 52.037 0.172 0.000 0.616 175 A CB -0.666 18.432 19.000 0.164 0.000 0.823 175 A HN 0.354 nan 8.150 nan 0.000 0.442 176 L N -0.671 120.716 121.223 0.272 0.000 2.265 176 L HA -0.156 4.184 4.340 -0.000 0.000 0.215 176 L C 2.744 179.856 176.870 0.405 0.000 1.117 176 L CA 0.760 55.823 54.840 0.372 0.000 0.782 176 L CB -0.401 41.913 42.059 0.426 0.000 0.914 176 L HN 0.453 nan 8.230 nan 0.000 0.441 177 A N -0.460 122.525 122.820 0.275 0.000 2.206 177 A HA -0.097 4.223 4.320 -0.000 0.000 0.211 177 A C 2.161 179.823 177.584 0.131 0.000 1.158 177 A CA 0.701 52.857 52.037 0.199 0.000 0.761 177 A CB -0.195 18.854 19.000 0.082 0.000 0.801 177 A HN 0.267 nan 8.150 nan 0.000 0.473 178 K N -1.433 119.038 120.400 0.118 0.000 2.365 178 K HA 0.110 4.430 4.320 -0.000 0.000 0.199 178 K C -0.493 175.946 176.600 -0.268 0.000 1.045 178 K CA 0.408 56.638 56.287 -0.096 0.000 0.962 178 K CB -0.014 32.373 32.500 -0.188 0.000 0.759 178 K HN 0.489 nan 8.250 nan 0.000 0.469 179 F N 0.380 120.370 119.950 0.066 0.000 2.525 179 F HA 0.231 4.758 4.527 -0.000 0.000 0.346 179 F C 0.551 176.380 175.800 0.049 0.000 1.072 179 F CA -1.038 56.993 58.000 0.051 0.000 1.033 179 F CB 0.847 39.875 39.000 0.047 0.000 1.324 179 F HN -0.214 nan 8.300 nan 0.000 0.491 180 D N -0.147 120.385 120.400 0.221 0.000 2.175 180 D HA 0.342 4.981 4.640 -0.000 0.000 0.248 180 D C 0.657 177.006 176.300 0.081 0.000 1.047 180 D CA 0.636 54.707 54.000 0.118 0.000 0.883 180 D CB 1.592 42.440 40.800 0.081 0.000 1.180 180 D HN 0.799 nan 8.370 nan 0.000 0.438 181 G N 2.372 111.207 108.800 0.057 0.000 2.168 181 G HA2 -0.258 3.701 3.960 -0.000 0.000 0.257 181 G HA3 -0.258 3.701 3.960 -0.000 0.000 0.257 181 G C 0.319 175.202 174.900 -0.029 0.000 0.997 181 G CA -0.156 44.954 45.100 0.015 0.000 0.708 181 G HN 0.498 nan 8.290 nan 0.000 0.520 182 N N 0.173 118.859 118.700 -0.025 0.000 2.530 182 N HA 0.459 5.199 4.740 -0.000 0.000 0.277 182 N C 0.424 175.790 175.510 -0.240 0.000 1.168 182 N CA 0.070 53.009 53.050 -0.184 0.000 0.979 182 N CB 0.629 38.952 38.487 -0.274 0.000 1.141 182 N HN 0.349 nan 8.380 nan 0.000 0.459 183 R N 1.187 121.436 120.500 -0.419 0.000 2.480 183 R HA 0.412 4.752 4.340 -0.000 0.000 0.306 183 R C -0.893 174.916 176.300 -0.819 0.000 0.958 183 R CA -0.563 55.284 56.100 -0.422 0.000 0.861 183 R CB 1.016 31.171 30.300 -0.242 0.000 1.171 183 R HN 0.403 nan 8.270 nan 0.000 0.445 184 F N 2.370 122.065 119.950 -0.426 0.000 2.443 184 F HA 0.404 4.931 4.527 -0.000 0.000 0.335 184 F C -0.372 174.935 175.800 -0.822 0.000 1.104 184 F CA -0.676 56.985 58.000 -0.566 0.000 1.013 184 F CB 1.167 39.831 39.000 -0.561 0.000 1.136 184 F HN 0.334 nan 8.300 nan 0.000 0.470 185 Y N 2.695 122.867 120.300 -0.214 0.000 2.328 185 Y HA 0.519 5.069 4.550 -0.000 0.000 0.336 185 Y C -0.987 174.883 175.900 -0.050 0.000 0.960 185 Y CA -1.237 56.804 58.100 -0.098 0.000 1.134 185 Y CB 0.918 39.359 38.460 -0.032 0.000 1.166 185 Y HN 0.301 nan 8.280 nan 0.000 0.464 186 F N 4.100 124.314 119.950 0.440 0.000 2.436 186 F HA 0.620 5.147 4.527 -0.000 0.000 0.340 186 F C -0.350 175.619 175.800 0.281 0.000 1.113 186 F CA -1.570 56.602 58.000 0.287 0.000 1.022 186 F CB 1.053 40.162 39.000 0.182 0.000 1.128 186 F HN 0.241 nan 8.300 nan 0.000 0.466 187 I N 3.208 124.031 120.570 0.422 0.000 2.476 187 I HA 0.666 4.836 4.170 -0.000 0.000 0.281 187 I C -0.611 175.714 176.117 0.346 0.000 1.040 187 I CA -0.200 61.334 61.300 0.390 0.000 1.094 187 I CB 1.268 39.483 38.000 0.358 0.000 1.219 187 I HN 0.711 nan 8.210 nan 0.000 0.450 188 A N 7.598 130.530 122.820 0.187 0.000 2.549 188 A HA 0.904 5.224 4.320 -0.000 0.000 0.297 188 A C -2.892 174.471 177.584 -0.368 0.000 1.061 188 A CA -1.459 50.474 52.037 -0.174 0.000 0.690 188 A CB 1.619 20.553 19.000 -0.110 0.000 1.287 188 A HN 0.340 nan 8.150 nan 0.000 0.402 189 P HA 0.091 nan 4.420 nan 0.000 0.268 189 P C -0.130 177.051 177.300 -0.198 0.000 1.205 189 P CA 0.100 62.941 63.100 -0.432 0.000 0.771 189 P CB 0.687 32.089 31.700 -0.497 0.000 0.858 190 D N 2.804 123.152 120.400 -0.087 0.000 2.200 190 D HA -0.238 4.402 4.640 -0.000 0.000 0.192 190 D C 1.707 177.968 176.300 -0.066 0.000 1.008 190 D CA 2.213 56.184 54.000 -0.048 0.000 0.872 190 D CB -0.529 40.265 40.800 -0.010 0.000 0.923 190 D HN 0.518 nan 8.370 nan 0.000 0.447 191 A N 0.080 122.860 122.820 -0.068 0.000 2.168 191 A HA 0.037 4.357 4.320 -0.000 0.000 0.215 191 A C 1.996 179.518 177.584 -0.104 0.000 1.152 191 A CA 0.385 52.388 52.037 -0.056 0.000 0.716 191 A CB -0.177 18.815 19.000 -0.014 0.000 0.794 191 A HN 0.207 nan 8.150 nan 0.000 0.465 192 L N -0.298 120.837 121.223 -0.146 0.000 2.965 192 L HA 0.336 4.675 4.340 -0.000 0.000 0.254 192 L C 0.921 177.665 176.870 -0.210 0.000 1.220 192 L CA -0.472 54.251 54.840 -0.195 0.000 1.023 192 L CB 0.068 42.026 42.059 -0.169 0.000 1.355 192 L HN 0.319 nan 8.230 nan 0.000 0.545 193 A N 0.635 123.343 122.820 -0.187 0.000 2.448 193 A HA 0.196 4.516 4.320 -0.000 0.000 0.239 193 A C 0.145 177.580 177.584 -0.249 0.000 1.080 193 A CA -0.210 51.718 52.037 -0.182 0.000 0.779 193 A CB 0.164 19.081 19.000 -0.139 0.000 1.026 193 A HN 0.295 nan 8.150 nan 0.000 0.499 194 M N 3.903 123.310 119.600 -0.323 0.000 2.194 194 M HA 0.275 4.755 4.480 -0.000 0.000 0.347 194 M C -1.982 174.036 176.300 -0.470 0.000 1.439 194 M CA -1.943 53.072 55.300 -0.474 0.000 1.131 194 M CB 0.255 32.344 32.600 -0.852 0.000 1.733 194 M HN 0.446 nan 8.290 nan 0.000 0.467 195 P HA -0.078 nan 4.420 nan 0.000 0.265 195 P C -0.105 176.937 177.300 -0.431 0.000 1.187 195 P CA 0.073 62.937 63.100 -0.394 0.000 0.766 195 P CB 0.501 31.974 31.700 -0.378 0.000 0.820 196 Q N 2.277 121.936 119.800 -0.235 0.000 2.182 196 Q HA -0.230 4.109 4.340 -0.000 0.000 0.213 196 Q C 2.050 177.955 176.000 -0.159 0.000 1.000 196 Q CA 2.280 57.983 55.803 -0.167 0.000 0.889 196 Q CB -1.329 27.379 28.738 -0.049 0.000 0.932 196 Q HN 0.752 nan 8.270 nan 0.000 0.415 197 Y N -1.497 118.686 120.300 -0.194 0.000 2.403 197 Y HA -0.077 4.472 4.550 -0.000 0.000 0.291 197 Y C 1.895 177.676 175.900 -0.199 0.000 1.143 197 Y CA 0.412 58.411 58.100 -0.169 0.000 1.257 197 Y CB -0.403 37.963 38.460 -0.157 0.000 0.984 197 Y HN -0.033 nan 8.280 nan 0.000 0.550 198 I N 0.760 120.947 120.570 -0.639 0.000 2.235 198 I HA -0.181 3.989 4.170 -0.000 0.000 0.241 198 I C 2.428 178.269 176.117 -0.459 0.000 1.085 198 I CA 0.957 61.900 61.300 -0.595 0.000 1.378 198 I CB -0.991 36.544 38.000 -0.775 0.000 1.076 198 I HN 0.368 nan 8.210 nan 0.000 0.415 199 L N 0.282 121.192 121.223 -0.520 0.000 2.046 199 L HA -0.240 4.100 4.340 -0.000 0.000 0.208 199 L C 2.229 179.001 176.870 -0.163 0.000 1.077 199 L CA 1.416 55.940 54.840 -0.526 0.000 0.747 199 L CB -0.803 40.911 42.059 -0.576 0.000 0.896 199 L HN 0.222 nan 8.230 nan 0.000 0.432 200 D N -0.178 120.165 120.400 -0.096 0.000 2.097 200 D HA -0.227 4.413 4.640 -0.000 0.000 0.195 200 D C 2.160 178.465 176.300 0.009 0.000 0.989 200 D CA 1.159 55.161 54.000 0.004 0.000 0.827 200 D CB -0.192 40.612 40.800 0.006 0.000 0.966 200 D HN 0.160 nan 8.370 nan 0.000 0.456 201 M N 0.458 120.037 119.600 -0.035 0.000 2.149 201 M HA -0.134 4.345 4.480 -0.000 0.000 0.261 201 M C 1.971 178.269 176.300 -0.003 0.000 1.064 201 M CA 1.089 56.378 55.300 -0.019 0.000 1.102 201 M CB -0.367 32.208 32.600 -0.043 0.000 1.369 201 M HN 0.028 nan 8.290 nan 0.000 0.408 202 L N -0.191 121.014 121.223 -0.030 0.000 2.027 202 L HA -0.247 4.093 4.340 -0.000 0.000 0.206 202 L C 2.162 179.146 176.870 0.190 0.000 1.074 202 L CA 1.331 56.205 54.840 0.056 0.000 0.745 202 L CB -1.020 41.030 42.059 -0.016 0.000 0.898 202 L HN 0.237 nan 8.230 nan 0.000 0.433 203 D N -0.019 120.528 120.400 0.246 0.000 2.104 203 D HA -0.242 4.398 4.640 -0.000 0.000 0.194 203 D C 2.021 178.399 176.300 0.131 0.000 0.994 203 D CA 1.254 55.398 54.000 0.241 0.000 0.830 203 D CB -0.091 40.850 40.800 0.236 0.000 0.959 203 D HN 0.335 nan 8.370 nan 0.000 0.452 204 E N 0.332 120.588 120.200 0.094 0.000 2.209 204 E HA -0.186 4.164 4.350 -0.000 0.000 0.196 204 E C 1.324 177.960 176.600 0.059 0.000 0.993 204 E CA 0.852 57.289 56.400 0.062 0.000 0.819 204 E CB 0.123 29.850 29.700 0.046 0.000 0.745 204 E HN -0.025 nan 8.360 nan 0.000 0.477 205 K N -0.994 119.448 120.400 0.071 0.000 2.417 205 K HA 0.090 4.410 4.320 -0.000 0.000 0.196 205 K C 0.509 177.155 176.600 0.077 0.000 1.023 205 K CA 0.630 56.956 56.287 0.065 0.000 1.122 205 K CB 0.486 33.025 32.500 0.066 0.000 0.850 205 K HN 0.249 nan 8.250 nan 0.000 0.521 206 G N 1.156 110.007 108.800 0.086 0.000 2.160 206 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.251 206 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.251 206 G C -0.025 174.935 174.900 0.099 0.000 1.008 206 G CA 0.268 45.414 45.100 0.076 0.000 0.724 206 G HN 0.283 nan 8.290 nan 0.000 0.514 207 I N 0.811 121.475 120.570 0.157 0.000 2.428 207 I HA 0.581 4.751 4.170 -0.000 0.000 0.296 207 I C 0.890 177.159 176.117 0.254 0.000 0.985 207 I CA -0.564 60.861 61.300 0.207 0.000 1.260 207 I CB 1.767 39.929 38.000 0.270 0.000 1.389 207 I HN 0.249 nan 8.210 nan 0.000 0.484 208 A N 7.951 130.871 122.820 0.168 0.000 2.320 208 A HA 0.544 4.864 4.320 -0.000 0.000 0.287 208 A C -0.782 176.885 177.584 0.138 0.000 1.181 208 A CA -0.353 51.715 52.037 0.050 0.000 0.831 208 A CB 0.257 19.234 19.000 -0.040 0.000 1.102 208 A HN 0.811 nan 8.150 nan 0.000 0.513 209 W N 1.129 122.417 121.300 -0.020 0.000 3.062 209 W HA 0.748 5.407 4.660 -0.000 0.000 0.336 209 W C -0.746 175.727 176.519 -0.077 0.000 1.224 209 W CA -0.483 56.794 57.345 -0.113 0.000 1.159 209 W CB 0.965 30.411 29.460 -0.024 0.000 1.454 209 W HN 1.119 nan 8.180 nan 0.000 0.569 210 S N 0.908 116.682 115.700 0.123 0.000 2.550 210 S HA 0.685 5.154 4.470 -0.000 0.000 0.270 210 S C -1.854 172.936 174.600 0.316 0.000 1.145 210 S CA -0.842 57.425 58.200 0.111 0.000 0.852 210 S CB 2.038 65.297 63.200 0.099 0.000 1.119 210 S HN 0.347 nan 8.310 nan 0.000 0.465 211 L N 2.825 124.168 121.223 0.200 0.000 2.322 211 L HA 0.641 4.980 4.340 -0.000 0.000 0.279 211 L C 0.185 176.975 176.870 -0.132 0.000 1.036 211 L CA 0.019 54.996 54.840 0.229 0.000 0.807 211 L CB 0.809 43.022 42.059 0.257 0.000 1.226 211 L HN 0.835 nan 8.230 nan 0.000 0.433 212 H N 0.195 119.389 119.070 0.207 0.000 2.894 212 H HA 0.354 4.910 4.556 -0.000 0.000 0.368 212 H C 0.186 175.601 175.328 0.144 0.000 1.181 212 H CA -0.141 55.986 56.048 0.131 0.000 1.146 212 H CB 2.176 31.983 29.762 0.074 0.000 1.839 212 H HN 0.585 nan 8.280 nan 0.000 0.557 213 S N 0.055 115.863 115.700 0.181 0.000 2.492 213 S HA 0.059 4.529 4.470 -0.000 0.000 0.218 213 S C 0.696 175.343 174.600 0.078 0.000 1.016 213 S CA 0.090 58.390 58.200 0.166 0.000 0.916 213 S CB 0.241 63.507 63.200 0.110 0.000 0.791 213 S HN 0.539 nan 8.310 nan 0.000 0.513 214 S N 0.080 115.803 115.700 0.038 0.000 2.599 214 S HA 0.647 5.117 4.470 -0.000 0.000 0.287 214 S C 0.620 175.197 174.600 -0.038 0.000 1.105 214 S CA -0.964 57.197 58.200 -0.065 0.000 0.899 214 S CB 0.861 64.005 63.200 -0.092 0.000 1.100 214 S HN 0.147 nan 8.310 nan 0.000 0.482 215 I N 1.063 121.583 120.570 -0.083 0.000 2.394 215 I HA -0.146 4.024 4.170 -0.000 0.000 0.251 215 I C 2.446 178.488 176.117 -0.125 0.000 1.136 215 I CA 1.525 62.770 61.300 -0.091 0.000 1.425 215 I CB -0.606 37.349 38.000 -0.074 0.000 1.079 215 I HN 0.907 nan 8.210 nan 0.000 0.425 216 E N 1.410 121.546 120.200 -0.107 0.000 2.418 216 E HA -0.183 4.167 4.350 -0.000 0.000 0.197 216 E C 1.642 178.165 176.600 -0.128 0.000 1.026 216 E CA 0.708 57.041 56.400 -0.111 0.000 0.862 216 E CB -0.324 29.323 29.700 -0.088 0.000 0.799 216 E HN 0.530 nan 8.360 nan 0.000 0.518 217 E N 0.296 120.421 120.200 -0.126 0.000 2.204 217 E HA -0.087 4.263 4.350 -0.000 0.000 0.194 217 E C 1.525 177.947 176.600 -0.297 0.000 0.989 217 E CA 0.982 57.298 56.400 -0.140 0.000 0.824 217 E CB 0.403 30.085 29.700 -0.031 0.000 0.756 217 E HN 0.164 nan 8.360 nan 0.000 0.477 218 V N 0.029 119.706 119.914 -0.395 0.000 3.502 218 V HA -0.007 4.113 4.120 -0.000 0.000 0.288 218 V C 1.314 177.150 176.094 -0.430 0.000 1.461 218 V CA 0.086 62.034 62.300 -0.586 0.000 1.029 218 V CB 0.464 31.689 31.823 -0.996 0.000 0.843 218 V HN 0.172 nan 8.190 nan 0.000 0.438 219 M N 1.854 121.289 119.600 -0.274 0.000 2.113 219 M HA -0.213 4.267 4.480 -0.000 0.000 0.255 219 M C 2.094 178.289 176.300 -0.176 0.000 1.073 219 M CA 2.839 58.022 55.300 -0.195 0.000 1.091 219 M CB -0.928 31.585 32.600 -0.144 0.000 1.309 219 M HN 0.354 nan 8.290 nan 0.000 0.407 220 A N -0.730 121.991 122.820 -0.164 0.000 1.986 220 A HA -0.182 4.138 4.320 -0.000 0.000 0.220 220 A C 1.935 179.454 177.584 -0.108 0.000 1.171 220 A CA 2.047 54.011 52.037 -0.121 0.000 0.640 220 A CB -0.762 18.171 19.000 -0.111 0.000 0.811 220 A HN 0.683 nan 8.150 nan 0.000 0.451 221 E N -0.915 119.184 120.200 -0.169 0.000 2.472 221 E HA 0.178 4.528 4.350 -0.000 0.000 0.196 221 E C -0.151 176.445 176.600 -0.007 0.000 1.033 221 E CA -0.048 56.280 56.400 -0.121 0.000 0.886 221 E CB 0.221 29.744 29.700 -0.295 0.000 0.944 221 E HN 0.306 nan 8.360 nan 0.000 0.492 222 V N 1.985 121.860 119.914 -0.065 0.000 2.567 222 V HA 0.042 4.162 4.120 -0.000 0.000 0.289 222 V C 0.640 176.751 176.094 0.028 0.000 1.049 222 V CA 0.002 62.303 62.300 0.002 0.000 0.969 222 V CB 1.711 33.472 31.823 -0.102 0.000 0.995 222 V HN -0.002 nan 8.190 nan 0.000 0.471 223 D N 3.054 123.490 120.400 0.059 0.000 2.615 223 D HA 0.232 4.872 4.640 -0.000 0.000 0.259 223 D C 0.045 176.347 176.300 0.003 0.000 0.999 223 D CA 0.736 54.742 54.000 0.011 0.000 0.938 223 D CB 0.659 41.453 40.800 -0.010 0.000 1.121 223 D HN 0.223 nan 8.370 nan 0.000 0.487 224 I N 1.972 122.563 120.570 0.035 0.000 2.436 224 I HA 0.235 4.404 4.170 -0.000 0.000 0.289 224 I C -0.762 175.422 176.117 0.111 0.000 1.010 224 I CA -0.866 60.475 61.300 0.069 0.000 1.098 224 I CB 2.188 40.238 38.000 0.083 0.000 1.266 224 I HN -0.113 nan 8.210 nan 0.000 0.434 225 L N 8.654 129.947 121.223 0.116 0.000 2.318 225 L HA 0.434 4.774 4.340 -0.000 0.000 0.277 225 L C -1.581 175.396 176.870 0.177 0.000 1.008 225 L CA -0.388 54.529 54.840 0.128 0.000 0.846 225 L CB 0.951 43.046 42.059 0.060 0.000 1.220 225 L HN 0.415 nan 8.230 nan 0.000 0.423 226 Y N 6.097 126.455 120.300 0.096 0.000 2.385 226 Y HA 0.584 5.134 4.550 -0.000 0.000 0.341 226 Y C -0.354 175.577 175.900 0.052 0.000 0.965 226 Y CA -0.706 57.443 58.100 0.082 0.000 1.180 226 Y CB 0.892 39.411 38.460 0.098 0.000 1.139 226 Y HN 0.543 nan 8.280 nan 0.000 0.502 227 M N 4.661 124.161 119.600 -0.167 0.000 2.314 227 M HA 0.340 4.820 4.480 -0.000 0.000 0.342 227 M C -0.182 175.885 176.300 -0.389 0.000 1.171 227 M CA -0.097 55.124 55.300 -0.131 0.000 1.098 227 M CB 1.494 34.081 32.600 -0.022 0.000 1.559 227 M HN 0.567 nan 8.290 nan 0.000 0.459 228 T N 1.579 116.009 114.554 -0.207 0.000 2.930 228 T HA 0.585 4.935 4.350 -0.000 0.000 0.290 228 T C -0.425 174.239 174.700 -0.059 0.000 1.052 228 T CA -0.887 61.061 62.100 -0.255 0.000 1.017 228 T CB 1.946 70.777 68.868 -0.062 0.000 1.137 228 T HN 0.687 nan 8.240 nan 0.000 0.511 229 R N 0.458 120.981 120.500 0.038 0.000 2.349 229 R HA 0.703 5.043 4.340 -0.000 0.000 0.299 229 R C -0.972 175.406 176.300 0.130 0.000 1.027 229 R CA -0.694 55.511 56.100 0.174 0.000 0.958 229 R CB 0.408 30.843 30.300 0.226 0.000 1.047 229 R HN 0.254 nan 8.270 nan 0.000 0.468 230 V N 3.580 123.585 119.914 0.153 0.000 2.498 230 V HA 0.093 4.213 4.120 -0.000 0.000 0.279 230 V C 0.042 176.294 176.094 0.264 0.000 1.048 230 V CA -0.556 61.843 62.300 0.165 0.000 0.967 230 V CB 1.267 33.141 31.823 0.086 0.000 0.988 230 V HN 0.763 nan 8.190 nan 0.000 0.473 231 Q N 3.663 123.590 119.800 0.211 0.000 2.314 231 Q HA 0.207 4.547 4.340 -0.000 0.000 0.257 231 Q C 1.171 177.282 176.000 0.185 0.000 0.975 231 Q CA -0.397 55.501 55.803 0.158 0.000 0.933 231 Q CB 0.832 29.622 28.738 0.086 0.000 1.195 231 Q HN 0.771 nan 8.270 nan 0.000 0.426 232 K N 2.340 122.771 120.400 0.052 0.000 2.281 232 K HA -0.238 4.082 4.320 -0.000 0.000 0.203 232 K C 0.496 177.073 176.600 -0.038 0.000 1.046 232 K CA 1.733 57.917 56.287 -0.172 0.000 0.938 232 K CB 0.133 32.223 32.500 -0.683 0.000 0.737 232 K HN 0.556 nan 8.250 nan 0.000 0.458 233 E N 0.710 120.896 120.200 -0.023 0.000 2.268 233 E HA -0.085 4.265 4.350 -0.000 0.000 0.195 233 E C 1.641 178.245 176.600 0.007 0.000 0.995 233 E CA 0.449 56.838 56.400 -0.018 0.000 0.836 233 E CB -0.010 29.671 29.700 -0.030 0.000 0.763 233 E HN 0.311 nan 8.360 nan 0.000 0.491 234 R N 0.304 120.832 120.500 0.048 0.000 2.313 234 R HA 0.193 4.533 4.340 -0.000 0.000 0.199 234 R C 0.668 177.036 176.300 0.113 0.000 0.958 234 R CA 0.404 56.543 56.100 0.064 0.000 1.047 234 R CB 0.166 30.535 30.300 0.114 0.000 0.955 234 R HN 0.166 nan 8.270 nan 0.000 0.481 235 L N -0.155 121.140 121.223 0.121 0.000 2.389 235 L HA 0.295 4.635 4.340 -0.000 0.000 0.249 235 L C -0.317 176.612 176.870 0.098 0.000 1.083 235 L CA -1.183 53.735 54.840 0.131 0.000 0.876 235 L CB 1.888 44.070 42.059 0.205 0.000 1.489 235 L HN -0.020 nan 8.230 nan 0.000 0.412 236 D N -0.761 119.694 120.400 0.092 0.000 2.332 236 D HA 0.263 4.903 4.640 -0.000 0.000 0.252 236 D C -2.318 174.031 176.300 0.082 0.000 1.050 236 D CA -1.606 52.431 54.000 0.063 0.000 0.970 236 D CB 2.090 42.920 40.800 0.049 0.000 1.141 236 D HN 0.115 nan 8.370 nan 0.000 0.485 237 P HA -0.188 nan 4.420 nan 0.000 0.217 237 P C 1.370 178.728 177.300 0.096 0.000 1.158 237 P CA 1.865 64.986 63.100 0.036 0.000 0.887 237 P CB 0.111 31.814 31.700 0.005 0.000 0.792 238 S N -1.030 114.719 115.700 0.081 0.000 2.387 238 S HA -0.140 4.330 4.470 -0.000 0.000 0.226 238 S C 1.926 176.590 174.600 0.107 0.000 1.026 238 S CA 0.881 59.132 58.200 0.084 0.000 0.972 238 S CB -0.694 62.541 63.200 0.058 0.000 0.814 238 S HN 0.317 nan 8.310 nan 0.000 0.477 239 E N 0.206 120.475 120.200 0.115 0.000 2.072 239 E HA -0.168 4.182 4.350 -0.000 0.000 0.191 239 E C 1.816 178.493 176.600 0.129 0.000 0.985 239 E CA 0.792 57.256 56.400 0.107 0.000 0.801 239 E CB -0.179 29.578 29.700 0.095 0.000 0.750 239 E HN 0.608 nan 8.360 nan 0.000 0.452 240 Y N 0.565 120.892 120.300 0.044 0.000 2.165 240 Y HA -0.251 4.299 4.550 -0.000 0.000 0.286 240 Y C 2.024 177.963 175.900 0.065 0.000 1.155 240 Y CA 1.996 60.127 58.100 0.053 0.000 1.164 240 Y CB -0.276 38.211 38.460 0.044 0.000 0.978 240 Y HN 0.109 nan 8.280 nan 0.000 0.513 241 A N -0.154 122.827 122.820 0.268 0.000 1.930 241 A HA -0.055 4.265 4.320 -0.000 0.000 0.215 241 A C 1.195 178.838 177.584 0.098 0.000 1.176 241 A CA 0.516 52.663 52.037 0.183 0.000 0.632 241 A CB -0.662 18.438 19.000 0.166 0.000 0.819 241 A HN 0.427 nan 8.150 nan 0.000 0.445 242 N N 0.115 118.868 118.700 0.089 0.000 2.479 242 N HA 0.147 4.887 4.740 -0.000 0.000 0.257 242 N C 1.467 177.014 175.510 0.061 0.000 1.232 242 N CA 0.633 53.722 53.050 0.066 0.000 0.920 242 N CB 0.963 39.486 38.487 0.061 0.000 1.105 242 N HN 0.046 nan 8.380 nan 0.000 0.444 243 V N 2.266 122.214 119.914 0.056 0.000 2.404 243 V HA -0.457 3.663 4.120 -0.000 0.000 0.247 243 V C 2.145 178.303 176.094 0.107 0.000 1.126 243 V CA 2.303 64.641 62.300 0.062 0.000 1.096 243 V CB -0.802 31.057 31.823 0.060 0.000 0.919 243 V HN 0.721 nan 8.190 nan 0.000 0.464 244 K N 0.531 121.008 120.400 0.129 0.000 2.218 244 K HA -0.092 4.228 4.320 -0.000 0.000 0.205 244 K C 2.023 178.741 176.600 0.197 0.000 1.046 244 K CA 1.567 57.977 56.287 0.206 0.000 0.933 244 K CB -0.773 31.755 32.500 0.046 0.000 0.728 244 K HN 0.710 nan 8.250 nan 0.000 0.454 245 A N 1.373 124.218 122.820 0.041 0.000 2.276 245 A HA -0.105 4.215 4.320 -0.000 0.000 0.205 245 A C 0.773 178.390 177.584 0.055 0.000 1.234 245 A CA 0.614 52.638 52.037 -0.021 0.000 0.797 245 A CB -0.243 18.735 19.000 -0.037 0.000 0.769 245 A HN 0.115 nan 8.150 nan 0.000 0.491 246 Q N -0.477 119.341 119.800 0.030 0.000 3.041 246 Q HA 0.402 4.742 4.340 -0.000 0.000 0.372 246 Q C -1.187 174.341 176.000 -0.787 0.000 1.241 246 Q CA 0.170 55.820 55.803 -0.255 0.000 1.010 246 Q CB -0.622 27.959 28.738 -0.262 0.000 1.467 246 Q HN 0.503 nan 8.270 nan 0.000 0.462 247 F N -0.374 119.556 119.950 -0.033 0.000 2.577 247 F HA 0.333 4.860 4.527 -0.000 0.000 0.342 247 F C -0.363 175.433 175.800 -0.008 0.000 1.479 247 F CA -0.839 57.153 58.000 -0.013 0.000 1.110 247 F CB 1.131 40.119 39.000 -0.020 0.000 1.306 247 F HN -0.049 nan 8.300 nan 0.000 0.554 248 V N 2.264 122.165 119.914 -0.020 0.000 2.623 248 V HA 0.660 4.780 4.120 -0.000 0.000 0.304 248 V C -1.665 174.420 176.094 -0.014 0.000 1.054 248 V CA -0.862 61.444 62.300 0.010 0.000 0.882 248 V CB 2.037 33.869 31.823 0.014 0.000 1.002 248 V HN 0.251 nan 8.190 nan 0.000 0.424 249 L N 7.641 128.869 121.223 0.008 0.000 2.289 249 L HA 0.722 5.062 4.340 -0.000 0.000 0.285 249 L C 0.178 177.058 176.870 0.018 0.000 1.049 249 L CA 0.217 55.062 54.840 0.009 0.000 0.804 249 L CB 1.167 43.240 42.059 0.025 0.000 1.195 249 L HN 0.784 nan 8.230 nan 0.000 0.428 250 R N 2.908 123.419 120.500 0.018 0.000 2.919 250 R HA 0.631 4.971 4.340 -0.000 0.000 0.260 250 R C 0.545 176.866 176.300 0.036 0.000 1.067 250 R CA -0.314 55.802 56.100 0.027 0.000 1.003 250 R CB 1.381 31.692 30.300 0.019 0.000 1.192 250 R HN 0.739 nan 8.270 nan 0.000 0.488 251 A N 0.575 123.419 122.820 0.039 0.000 1.930 251 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 251 A C 1.950 179.546 177.584 0.020 0.000 1.175 251 A CA 1.953 54.014 52.037 0.041 0.000 0.627 251 A CB -0.620 18.400 19.000 0.033 0.000 0.815 251 A HN 0.781 nan 8.150 nan 0.000 0.443 252 S N 0.512 116.219 115.700 0.010 0.000 2.419 252 S HA -0.180 4.290 4.470 -0.000 0.000 0.235 252 S C 1.114 175.776 174.600 0.105 0.000 1.019 252 S CA 1.385 59.592 58.200 0.012 0.000 0.982 252 S CB -0.491 62.728 63.200 0.032 0.000 0.789 252 S HN 0.549 nan 8.310 nan 0.000 0.490 253 D N 1.675 122.114 120.400 0.066 0.000 2.312 253 D HA 0.089 4.729 4.640 -0.000 0.000 0.211 253 D C 1.546 177.872 176.300 0.043 0.000 0.964 253 D CA 0.547 54.579 54.000 0.053 0.000 0.877 253 D CB -0.228 40.575 40.800 0.005 0.000 0.924 253 D HN 0.443 nan 8.370 nan 0.000 0.515 254 L N -0.552 120.695 121.223 0.040 0.000 2.554 254 L HA 0.025 4.364 4.340 -0.000 0.000 0.226 254 L C 1.797 178.705 176.870 0.064 0.000 1.137 254 L CA 0.075 54.909 54.840 -0.010 0.000 0.863 254 L CB -0.366 41.684 42.059 -0.015 0.000 0.985 254 L HN 0.034 nan 8.230 nan 0.000 0.451 255 H N 1.753 120.814 119.070 -0.015 0.000 2.266 255 H HA -0.316 4.240 4.556 -0.000 0.000 0.274 255 H C 1.395 176.717 175.328 -0.009 0.000 1.140 255 H CA 2.513 58.558 56.048 -0.005 0.000 1.186 255 H CB -0.104 29.648 29.762 -0.016 0.000 1.412 255 H HN 0.553 nan 8.280 nan 0.000 0.513 256 N N 0.296 119.059 118.700 0.104 0.000 2.273 256 N HA 0.313 5.053 4.740 -0.000 0.000 0.231 256 N C -0.407 175.092 175.510 -0.019 0.000 1.134 256 N CA 0.161 53.223 53.050 0.021 0.000 0.856 256 N CB 1.010 39.474 38.487 -0.038 0.000 1.068 256 N HN 0.208 nan 8.380 nan 0.000 0.510 257 A N 1.551 124.345 122.820 -0.042 0.000 2.371 257 A HA 0.207 4.527 4.320 -0.000 0.000 0.257 257 A C 0.362 177.929 177.584 -0.029 0.000 1.089 257 A CA -0.353 51.616 52.037 -0.115 0.000 0.794 257 A CB 0.510 19.305 19.000 -0.341 0.000 1.029 257 A HN 0.248 nan 8.150 nan 0.000 0.488 258 K N 0.936 121.317 120.400 -0.030 0.000 2.380 258 K HA 0.236 4.556 4.320 -0.000 0.000 0.267 258 K C 1.288 177.935 176.600 0.078 0.000 0.990 258 K CA 0.417 56.711 56.287 0.012 0.000 0.946 258 K CB 0.404 32.902 32.500 -0.004 0.000 0.937 258 K HN 0.727 nan 8.250 nan 0.000 0.491 259 A N 2.298 125.156 122.820 0.062 0.000 2.125 259 A HA -0.198 4.122 4.320 -0.000 0.000 0.219 259 A C 1.540 179.141 177.584 0.029 0.000 1.156 259 A CA 1.983 54.056 52.037 0.061 0.000 0.671 259 A CB -0.775 18.227 19.000 0.003 0.000 0.794 259 A HN 0.927 nan 8.150 nan 0.000 0.459 260 N N -1.966 116.740 118.700 0.010 0.000 2.325 260 N HA 0.089 4.828 4.740 -0.000 0.000 0.182 260 N C 0.742 176.233 175.510 -0.032 0.000 1.088 260 N CA -0.056 52.966 53.050 -0.045 0.000 0.879 260 N CB -0.206 38.240 38.487 -0.068 0.000 0.983 260 N HN 0.262 nan 8.380 nan 0.000 0.471 261 M N 1.154 120.773 119.600 0.032 0.000 2.248 261 M HA 0.118 4.598 4.480 -0.000 0.000 0.343 261 M C -0.834 175.489 176.300 0.038 0.000 1.243 261 M CA 0.626 55.920 55.300 -0.011 0.000 1.025 261 M CB 0.279 32.804 32.600 -0.126 0.000 1.759 261 M HN 0.051 nan 8.290 nan 0.000 0.452 262 K N 2.877 123.266 120.400 -0.017 0.000 2.422 262 K HA 0.615 4.935 4.320 -0.000 0.000 0.251 262 K C -1.531 175.110 176.600 0.069 0.000 0.933 262 K CA -0.533 55.750 56.287 -0.006 0.000 0.798 262 K CB 2.192 34.606 32.500 -0.144 0.000 1.238 262 K HN 0.470 nan 8.250 nan 0.000 0.428 263 V N 4.417 124.416 119.914 0.142 0.000 2.370 263 V HA 0.482 4.602 4.120 -0.000 0.000 0.279 263 V C -0.658 175.577 176.094 0.235 0.000 1.029 263 V CA -0.838 61.569 62.300 0.177 0.000 0.870 263 V CB 0.994 32.958 31.823 0.236 0.000 0.984 263 V HN 0.476 nan 8.190 nan 0.000 0.451 264 L N 4.243 125.553 121.223 0.145 0.000 2.341 264 L HA 0.733 5.073 4.340 -0.000 0.000 0.267 264 L C -0.404 176.365 176.870 -0.167 0.000 1.009 264 L CA -0.381 54.504 54.840 0.075 0.000 0.819 264 L CB 1.761 43.873 42.059 0.087 0.000 1.323 264 L HN 0.703 nan 8.230 nan 0.000 0.425 265 H N 2.997 121.911 119.070 -0.261 0.000 3.188 265 H HA 0.224 4.780 4.556 -0.000 0.000 0.325 265 H C -2.446 172.768 175.328 -0.190 0.000 1.033 265 H CA -1.035 54.815 56.048 -0.329 0.000 1.443 265 H CB 2.688 32.276 29.762 -0.290 0.000 1.968 265 H HN 0.332 nan 8.280 nan 0.000 0.449 266 P HA -0.102 nan 4.420 nan 0.000 0.220 266 P C 0.014 177.440 177.300 0.210 0.000 1.144 266 P CA 0.674 63.839 63.100 0.108 0.000 0.800 266 P CB 0.958 32.713 31.700 0.091 0.000 0.772 267 L N -3.944 117.526 121.223 0.411 0.000 0.584 267 L HA -0.113 4.226 4.340 -0.000 0.000 0.356 267 L C -2.330 174.628 176.870 0.147 0.000 0.992 267 L CA -0.995 53.948 54.840 0.171 0.000 1.223 267 L CB -2.186 39.927 42.059 0.091 0.000 0.009 267 L HN -0.022 nan 8.230 nan 0.000 0.091 268 P HA 0.198 nan 4.420 nan 0.000 0.271 268 P C -0.977 176.263 177.300 -0.100 0.000 1.216 268 P CA -0.320 62.781 63.100 0.002 0.000 0.771 268 P CB 0.653 32.368 31.700 0.025 0.000 0.864 269 R N 3.247 123.554 120.500 -0.322 0.000 2.308 269 R HA 0.245 4.585 4.340 -0.000 0.000 0.305 269 R C -0.624 175.580 176.300 -0.160 0.000 1.053 269 R CA -0.153 55.665 56.100 -0.470 0.000 0.957 269 R CB 0.584 30.463 30.300 -0.701 0.000 1.022 269 R HN 0.272 nan 8.270 nan 0.000 0.461 270 V N 2.693 122.568 119.914 -0.066 0.000 2.784 270 V HA -0.012 4.108 4.120 -0.000 0.000 0.231 270 V C 0.669 176.764 176.094 0.001 0.000 1.128 270 V CA 1.354 63.647 62.300 -0.011 0.000 1.178 270 V CB -0.072 31.770 31.823 0.030 0.000 0.943 270 V HN 0.925 nan 8.190 nan 0.000 0.500 271 D N -0.848 119.576 120.400 0.041 0.000 2.525 271 D HA -0.026 4.614 4.640 -0.000 0.000 0.231 271 D C 1.371 177.696 176.300 0.041 0.000 1.216 271 D CA 0.234 54.257 54.000 0.039 0.000 0.813 271 D CB -0.453 40.389 40.800 0.070 0.000 1.108 271 D HN 0.466 nan 8.370 nan 0.000 0.524 272 E N 1.194 121.425 120.200 0.052 0.000 2.401 272 E HA -0.074 4.276 4.350 -0.000 0.000 0.199 272 E C 0.471 177.084 176.600 0.022 0.000 1.023 272 E CA 0.447 56.885 56.400 0.063 0.000 0.859 272 E CB 0.318 30.090 29.700 0.120 0.000 0.780 272 E HN 0.427 nan 8.360 nan 0.000 0.523 273 I N 1.175 121.719 120.570 -0.043 0.000 2.447 273 I HA 0.377 4.547 4.170 -0.000 0.000 0.287 273 I C -0.312 175.779 176.117 -0.043 0.000 1.023 273 I CA -1.090 60.171 61.300 -0.064 0.000 1.083 273 I CB 1.913 39.789 38.000 -0.207 0.000 1.245 273 I HN -0.075 nan 8.210 nan 0.000 0.434 274 A N 3.931 126.754 122.820 0.005 0.000 2.371 274 A HA 0.291 4.610 4.320 -0.000 0.000 0.257 274 A C 1.274 178.888 177.584 0.049 0.000 1.089 274 A CA -0.119 51.932 52.037 0.023 0.000 0.794 274 A CB 0.442 19.460 19.000 0.030 0.000 1.029 274 A HN 0.822 nan 8.150 nan 0.000 0.488 275 T N 0.851 115.439 114.554 0.057 0.000 2.792 275 T HA -0.204 4.145 4.350 -0.000 0.000 0.268 275 T C 1.352 176.112 174.700 0.100 0.000 1.059 275 T CA 2.339 64.492 62.100 0.088 0.000 1.136 275 T CB -0.393 68.514 68.868 0.065 0.000 0.846 275 T HN 0.921 nan 8.240 nan 0.000 0.489 276 D N 0.415 120.862 120.400 0.078 0.000 2.347 276 D HA 0.002 4.642 4.640 -0.000 0.000 0.213 276 D C 1.840 178.194 176.300 0.090 0.000 0.985 276 D CA 0.236 54.279 54.000 0.072 0.000 0.879 276 D CB -0.585 40.243 40.800 0.048 0.000 0.919 276 D HN 0.304 nan 8.370 nan 0.000 0.526 277 V N 1.264 121.249 119.914 0.119 0.000 2.453 277 V HA -0.200 3.920 4.120 -0.000 0.000 0.247 277 V C 1.692 177.895 176.094 0.181 0.000 1.048 277 V CA 1.837 64.230 62.300 0.155 0.000 1.049 277 V CB -0.523 31.413 31.823 0.187 0.000 0.672 277 V HN 0.076 nan 8.190 nan 0.000 0.457 278 D N 0.437 120.966 120.400 0.215 0.000 2.172 278 D HA -0.205 4.435 4.640 -0.000 0.000 0.196 278 D C 2.001 178.360 176.300 0.098 0.000 0.999 278 D CA 1.300 55.404 54.000 0.173 0.000 0.856 278 D CB -0.251 40.685 40.800 0.227 0.000 0.934 278 D HN 0.408 nan 8.370 nan 0.000 0.453 279 K N -0.166 120.286 120.400 0.086 0.000 2.487 279 K HA 0.066 4.386 4.320 -0.000 0.000 0.192 279 K C 0.388 177.014 176.600 0.043 0.000 1.027 279 K CA 0.175 56.496 56.287 0.056 0.000 1.054 279 K CB 0.309 32.836 32.500 0.045 0.000 0.824 279 K HN 0.044 nan 8.250 nan 0.000 0.510 280 T N 2.449 117.038 114.554 0.059 0.000 2.910 280 T HA 0.077 4.426 4.350 -0.000 0.000 0.293 280 T C -1.478 173.223 174.700 0.001 0.000 1.015 280 T CA -1.386 60.741 62.100 0.045 0.000 1.094 280 T CB 1.386 70.332 68.868 0.130 0.000 0.968 280 T HN 0.072 nan 8.240 nan 0.000 0.521 281 P HA -0.102 nan 4.420 nan 0.000 0.231 281 P C 0.439 177.672 177.300 -0.111 0.000 1.158 281 P CA 1.211 64.247 63.100 -0.106 0.000 0.763 281 P CB 0.032 31.614 31.700 -0.197 0.000 0.805 282 H N -0.150 118.943 119.070 0.039 0.000 2.544 282 H HA 0.327 4.882 4.556 -0.000 0.000 0.269 282 H C 1.057 176.434 175.328 0.081 0.000 0.970 282 H CA 0.050 56.107 56.048 0.016 0.000 1.219 282 H CB -0.141 29.628 29.762 0.012 0.000 1.421 282 H HN 0.110 nan 8.280 nan 0.000 0.555 283 A N 0.756 123.677 122.820 0.168 0.000 2.484 283 A HA -0.040 4.279 4.320 -0.000 0.000 0.268 283 A C 0.027 177.586 177.584 -0.042 0.000 1.114 283 A CA -0.036 51.975 52.037 -0.042 0.000 0.780 283 A CB -0.307 18.564 19.000 -0.215 0.000 1.061 283 A HN 0.763 nan 8.150 nan 0.000 0.505 284 W N 3.589 124.661 121.300 -0.380 0.000 2.467 284 W HA 0.109 4.769 4.660 -0.000 0.000 0.369 284 W C 0.112 176.474 176.519 -0.261 0.000 0.938 284 W CA -0.144 57.040 57.345 -0.268 0.000 1.845 284 W CB 0.344 29.752 29.460 -0.087 0.000 1.167 284 W HN 1.095 nan 8.180 nan 0.000 0.558 285 Y N -1.626 118.603 120.300 -0.119 0.000 2.224 285 Y HA -0.165 4.385 4.550 -0.000 0.000 0.289 285 Y C 1.739 177.440 175.900 -0.332 0.000 1.146 285 Y CA 1.015 58.963 58.100 -0.253 0.000 1.182 285 Y CB -1.613 36.600 38.460 -0.411 0.000 0.983 285 Y HN -0.210 nan 8.280 nan 0.000 0.524 286 F N 0.456 120.346 119.950 -0.100 0.000 2.270 286 F HA -0.037 4.490 4.527 -0.000 0.000 0.295 286 F C 2.104 177.798 175.800 -0.178 0.000 1.087 286 F CA 0.599 58.549 58.000 -0.084 0.000 1.365 286 F CB -0.962 37.967 39.000 -0.118 0.000 1.056 286 F HN 0.008 nan 8.300 nan 0.000 0.506 287 Q N 0.165 119.787 119.800 -0.295 0.000 2.291 287 Q HA -0.177 4.163 4.340 -0.000 0.000 0.205 287 Q C 2.109 178.004 176.000 -0.175 0.000 0.970 287 Q CA 1.092 56.628 55.803 -0.446 0.000 0.876 287 Q CB -0.567 27.383 28.738 -1.314 0.000 0.935 287 Q HN 0.530 nan 8.270 nan 0.000 0.455 288 Q N -0.065 119.702 119.800 -0.055 0.000 2.020 288 Q HA -0.094 4.246 4.340 -0.000 0.000 0.198 288 Q C 1.936 178.003 176.000 0.111 0.000 0.974 288 Q CA 1.252 57.128 55.803 0.121 0.000 0.829 288 Q CB -0.182 28.654 28.738 0.163 0.000 0.894 288 Q HN 0.391 nan 8.270 nan 0.000 0.433 289 A N 0.691 123.568 122.820 0.094 0.000 1.917 289 A HA -0.190 4.130 4.320 -0.000 0.000 0.219 289 A C 2.252 179.862 177.584 0.044 0.000 1.182 289 A CA 1.914 54.003 52.037 0.087 0.000 0.633 289 A CB -1.447 17.633 19.000 0.133 0.000 0.819 289 A HN 0.632 nan 8.150 nan 0.000 0.448 290 G N -0.316 108.511 108.800 0.045 0.000 2.422 290 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.218 290 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.218 290 G C 1.265 176.187 174.900 0.037 0.000 1.146 290 G CA 1.037 46.151 45.100 0.023 0.000 0.769 290 G HN 0.547 nan 8.290 nan 0.000 0.547 291 N N 1.059 119.867 118.700 0.180 0.000 2.520 291 N HA -0.033 4.706 4.740 -0.000 0.000 0.185 291 N C 2.186 177.759 175.510 0.105 0.000 1.068 291 N CA 0.882 54.147 53.050 0.359 0.000 0.911 291 N CB -0.401 38.409 38.487 0.538 0.000 0.961 291 N HN 0.309 nan 8.380 nan 0.000 0.446 292 G N 0.609 109.394 108.800 -0.026 0.000 2.471 292 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.219 292 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.219 292 G C 1.412 176.145 174.900 -0.278 0.000 1.125 292 G CA 0.124 45.148 45.100 -0.126 0.000 0.775 292 G HN 0.180 nan 8.290 nan 0.000 0.548 293 I N 0.347 120.669 120.570 -0.413 0.000 2.202 293 I HA -0.039 4.131 4.170 -0.000 0.000 0.242 293 I C 2.366 178.076 176.117 -0.678 0.000 1.091 293 I CA 0.997 61.943 61.300 -0.590 0.000 1.368 293 I CB -1.042 36.461 38.000 -0.829 0.000 1.058 293 I HN 0.111 nan 8.210 nan 0.000 0.410 294 F N 1.015 120.888 119.950 -0.128 0.000 2.219 294 F HA 0.090 4.617 4.527 -0.000 0.000 0.294 294 F C 2.637 178.264 175.800 -0.289 0.000 1.086 294 F CA 0.885 58.761 58.000 -0.206 0.000 1.330 294 F CB -1.375 37.456 39.000 -0.282 0.000 1.047 294 F HN -0.035 nan 8.300 nan 0.000 0.495 295 A N 0.645 123.320 122.820 -0.242 0.000 1.940 295 A HA -0.186 4.133 4.320 -0.000 0.000 0.219 295 A C 2.349 179.848 177.584 -0.143 0.000 1.176 295 A CA 1.584 53.496 52.037 -0.208 0.000 0.631 295 A CB -0.597 18.323 19.000 -0.134 0.000 0.814 295 A HN 0.302 nan 8.150 nan 0.000 0.446 296 R N -0.904 119.474 120.500 -0.203 0.000 2.093 296 R HA -0.068 4.272 4.340 -0.000 0.000 0.224 296 R C 2.362 178.620 176.300 -0.070 0.000 1.101 296 R CA 1.224 57.201 56.100 -0.205 0.000 0.979 296 R CB -0.386 29.605 30.300 -0.515 0.000 0.877 296 R HN 0.678 nan 8.270 nan 0.000 0.441 297 Q N 0.456 120.203 119.800 -0.088 0.000 2.096 297 Q HA -0.118 4.222 4.340 -0.000 0.000 0.204 297 Q C 2.185 178.191 176.000 0.010 0.000 0.982 297 Q CA 1.685 57.476 55.803 -0.020 0.000 0.850 297 Q CB -0.131 28.599 28.738 -0.014 0.000 0.901 297 Q HN 0.345 nan 8.270 nan 0.000 0.422 298 A N 0.437 123.252 122.820 -0.008 0.000 1.933 298 A HA -0.170 4.149 4.320 -0.000 0.000 0.218 298 A C 1.973 179.576 177.584 0.032 0.000 1.175 298 A CA 1.002 53.044 52.037 0.007 0.000 0.628 298 A CB -0.471 18.512 19.000 -0.028 0.000 0.814 298 A HN 0.293 nan 8.150 nan 0.000 0.444 299 L N -0.402 120.845 121.223 0.040 0.000 2.056 299 L HA -0.051 4.289 4.340 -0.000 0.000 0.207 299 L C 2.396 179.314 176.870 0.081 0.000 1.078 299 L CA 1.446 56.327 54.840 0.070 0.000 0.749 299 L CB -0.461 41.655 42.059 0.095 0.000 0.901 299 L HN 0.400 nan 8.230 nan 0.000 0.433 300 L N -1.381 119.897 121.223 0.092 0.000 2.046 300 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 300 L C 2.603 179.515 176.870 0.069 0.000 1.077 300 L CA 1.146 56.038 54.840 0.086 0.000 0.747 300 L CB -0.822 41.294 42.059 0.095 0.000 0.896 300 L HN 0.314 nan 8.230 nan 0.000 0.432 301 A N 0.292 123.149 122.820 0.062 0.000 1.858 301 A HA -0.168 4.152 4.320 -0.000 0.000 0.216 301 A C 2.213 179.844 177.584 0.078 0.000 1.190 301 A CA 1.412 53.486 52.037 0.061 0.000 0.617 301 A CB -0.820 18.210 19.000 0.049 0.000 0.827 301 A HN 0.343 nan 8.150 nan 0.000 0.443 302 L N -0.585 120.683 121.223 0.076 0.000 2.127 302 L HA -0.157 4.183 4.340 -0.000 0.000 0.211 302 L C 2.370 179.316 176.870 0.127 0.000 1.089 302 L CA 0.890 55.786 54.840 0.094 0.000 0.757 302 L CB -0.407 41.697 42.059 0.076 0.000 0.899 302 L HN 0.262 nan 8.230 nan 0.000 0.434 303 V N -0.551 119.416 119.914 0.090 0.000 2.725 303 V HA -0.120 4.000 4.120 -0.000 0.000 0.247 303 V C 2.068 178.182 176.094 0.032 0.000 1.058 303 V CA 1.035 63.356 62.300 0.034 0.000 1.080 303 V CB 0.202 32.022 31.823 -0.004 0.000 0.713 303 V HN 0.326 nan 8.190 nan 0.000 0.465 304 L N -0.532 120.752 121.223 0.102 0.000 2.375 304 L HA 0.126 4.466 4.340 -0.000 0.000 0.215 304 L C 0.549 177.602 176.870 0.305 0.000 1.108 304 L CA 0.404 55.327 54.840 0.139 0.000 0.830 304 L CB -0.138 41.971 42.059 0.083 0.000 0.959 304 L HN 0.300 nan 8.230 nan 0.000 0.457 305 N N -0.233 118.630 118.700 0.271 0.000 2.422 305 N HA 0.142 4.882 4.740 -0.000 0.000 0.266 305 N C 0.903 176.375 175.510 -0.064 0.000 1.007 305 N CA -0.380 52.755 53.050 0.141 0.000 0.941 305 N CB 0.990 39.516 38.487 0.065 0.000 1.115 305 N HN -0.078 nan 8.380 nan 0.000 0.492 306 R N 1.152 121.352 120.500 -0.500 0.000 2.080 306 R HA -0.044 4.296 4.340 -0.000 0.000 0.236 306 R C -0.454 175.637 176.300 -0.348 0.000 1.137 306 R CA 1.447 57.038 56.100 -0.849 0.000 0.943 306 R CB -0.184 29.755 30.300 -0.602 0.000 0.846 306 R HN 0.673 nan 8.270 nan 0.000 0.431 307 D N 0.086 120.370 120.400 -0.193 0.000 2.649 307 D HA 0.234 4.874 4.640 -0.000 0.000 0.249 307 D C -1.061 175.207 176.300 -0.053 0.000 1.112 307 D CA -0.571 53.369 54.000 -0.099 0.000 0.850 307 D CB 2.356 43.105 40.800 -0.085 0.000 1.399 307 D HN -0.132 nan 8.370 nan 0.000 0.503 308 L N 2.467 123.677 121.223 -0.022 0.000 2.294 308 L HA 0.314 4.654 4.340 -0.000 0.000 0.283 308 L C -1.128 175.741 176.870 -0.001 0.000 1.015 308 L CA -0.567 54.272 54.840 -0.002 0.000 0.831 308 L CB 1.514 43.583 42.059 0.016 0.000 1.217 308 L HN 0.131 nan 8.230 nan 0.000 0.420 309 V N 5.961 125.874 119.914 -0.002 0.000 2.435 309 V HA 0.512 4.632 4.120 -0.000 0.000 0.290 309 V C 0.058 176.155 176.094 0.006 0.000 1.030 309 V CA -0.544 61.757 62.300 0.001 0.000 0.881 309 V CB 1.495 33.316 31.823 -0.003 0.000 0.983 309 V HN 0.701 nan 8.190 nan 0.000 0.445 310 L N 0.000 121.228 121.223 0.008 0.000 2.949 310 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 310 L CA 0.000 54.847 54.840 0.011 0.000 0.813 310 L CB 0.000 42.068 42.059 0.015 0.000 0.961 310 L HN 0.000 nan 8.230 nan 0.000 0.502