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 1za2_1_A 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 0.000 177.575 177.584 -0.015 0.000 1.274 1 A CA 0.000 51.984 52.037 -0.088 0.000 0.836 1 A CB 0.000 18.870 19.000 -0.216 0.000 0.831 2 N N 0.576 119.267 118.700 -0.016 0.000 2.453 2 N HA 0.338 5.076 4.740 -0.003 0.000 0.253 2 N C -1.375 174.185 175.510 0.083 0.000 1.252 2 N CA -0.330 52.741 53.050 0.036 0.000 0.917 2 N CB 0.382 38.893 38.487 0.041 0.000 1.117 2 N HN 0.299 nan 8.380 nan 0.000 0.442 3 P HA -0.161 nan 4.420 nan 0.000 0.224 3 P C 0.514 177.860 177.300 0.076 0.000 1.142 3 P CA 1.230 64.370 63.100 0.066 0.000 0.778 3 P CB 0.176 31.905 31.700 0.049 0.000 0.764 4 L N -3.171 118.110 121.223 0.097 0.000 2.766 4 L HA 0.213 4.551 4.340 -0.003 0.000 0.242 4 L C 1.007 177.940 176.870 0.105 0.000 1.136 4 L CA -0.704 54.187 54.840 0.085 0.000 0.933 4 L CB -0.252 41.857 42.059 0.082 0.000 1.241 4 L HN -0.119 nan 8.230 nan 0.000 0.522 5 Y N 2.863 123.165 120.300 0.003 0.000 2.802 5 Y HA -0.192 4.356 4.550 -0.003 0.000 0.333 5 Y C 0.890 176.774 175.900 -0.027 0.000 1.244 5 Y CA 0.322 58.419 58.100 -0.004 0.000 1.558 5 Y CB 0.322 38.782 38.460 -0.000 0.000 1.233 5 Y HN 0.226 nan 8.280 nan 0.000 0.547 6 Q N 1.878 121.354 119.800 -0.540 0.000 2.406 6 Q HA -0.271 4.067 4.340 -0.003 0.000 0.236 6 Q C -0.551 175.236 176.000 -0.355 0.000 0.799 6 Q CA 1.153 56.641 55.803 -0.524 0.000 1.286 6 Q CB -1.048 27.278 28.738 -0.686 0.000 1.615 6 Q HN 0.667 nan 8.270 nan 0.000 0.621 7 K N 0.954 121.221 120.400 -0.222 0.000 2.118 7 K HA 0.303 4.622 4.320 -0.003 0.000 0.264 7 K C 0.290 176.780 176.600 -0.183 0.000 1.000 7 K CA -0.479 55.693 56.287 -0.192 0.000 0.929 7 K CB 0.635 33.103 32.500 -0.053 0.000 1.021 7 K HN 0.121 nan 8.250 nan 0.000 0.463 8 H N 1.624 120.687 119.070 -0.012 0.000 2.551 8 H HA 0.234 4.788 4.556 -0.003 0.000 0.358 8 H C 0.087 175.428 175.328 0.021 0.000 1.151 8 H CA -0.161 55.885 56.048 -0.003 0.000 1.374 8 H CB 0.921 30.677 29.762 -0.011 0.000 1.473 8 H HN 0.226 nan 8.280 nan 0.000 0.574 9 I N 4.572 125.245 120.570 0.170 0.000 2.555 9 I HA 0.021 4.189 4.170 -0.003 0.000 0.275 9 I C 0.693 176.880 176.117 0.115 0.000 1.082 9 I CA -0.088 61.291 61.300 0.132 0.000 1.167 9 I CB 0.341 38.427 38.000 0.143 0.000 1.312 9 I HN 0.449 nan 8.210 nan 0.000 0.493 10 I N 1.403 122.029 120.570 0.094 0.000 3.136 10 I HA 0.142 4.311 4.170 -0.003 0.000 0.262 10 I C 1.063 177.220 176.117 0.066 0.000 1.132 10 I CA 0.768 62.104 61.300 0.060 0.000 1.450 10 I CB -0.033 37.980 38.000 0.022 0.000 1.315 10 I HN 0.356 nan 8.210 nan 0.000 0.460 11 S N 0.183 115.922 115.700 0.065 0.000 2.526 11 S HA 0.413 4.882 4.470 -0.003 0.000 0.293 11 S C 0.559 175.203 174.600 0.073 0.000 1.092 11 S CA -0.530 57.709 58.200 0.066 0.000 0.980 11 S CB 1.683 64.909 63.200 0.044 0.000 1.048 11 S HN 0.113 nan 8.310 nan 0.000 0.483 12 I N 4.848 125.467 120.570 0.082 0.000 2.423 12 I HA -0.068 4.101 4.170 -0.003 0.000 0.254 12 I C 1.885 178.043 176.117 0.067 0.000 1.151 12 I CA 1.529 62.879 61.300 0.083 0.000 1.421 12 I CB -0.508 37.545 38.000 0.089 0.000 1.079 12 I HN 0.825 nan 8.210 nan 0.000 0.431 13 N N 0.667 119.401 118.700 0.058 0.000 2.272 13 N HA -0.181 4.557 4.740 -0.003 0.000 0.185 13 N C 0.905 176.437 175.510 0.036 0.000 1.014 13 N CA 1.531 54.607 53.050 0.043 0.000 0.870 13 N CB -0.140 38.368 38.487 0.035 0.000 0.975 13 N HN 0.368 nan 8.380 nan 0.000 0.433 14 D N -0.494 119.931 120.400 0.042 0.000 2.342 14 D HA 0.118 4.757 4.640 -0.003 0.000 0.221 14 D C -0.406 175.920 176.300 0.043 0.000 1.101 14 D CA 0.123 54.147 54.000 0.039 0.000 0.837 14 D CB 0.361 41.186 40.800 0.042 0.000 0.938 14 D HN 0.288 nan 8.370 nan 0.000 0.508 15 L N 1.377 122.628 121.223 0.047 0.000 2.298 15 L HA 0.209 4.547 4.340 -0.003 0.000 0.284 15 L C 0.752 177.640 176.870 0.030 0.000 1.013 15 L CA -0.626 54.243 54.840 0.049 0.000 0.824 15 L CB 1.710 43.811 42.059 0.070 0.000 1.221 15 L HN -0.124 nan 8.230 nan 0.000 0.418 16 S N 2.857 118.566 115.700 0.016 0.000 2.608 16 S HA 0.182 4.650 4.470 -0.003 0.000 0.261 16 S C 1.156 175.732 174.600 -0.039 0.000 1.314 16 S CA -0.407 57.784 58.200 -0.015 0.000 0.992 16 S CB 1.171 64.363 63.200 -0.013 0.000 0.935 16 S HN 0.762 nan 8.310 nan 0.000 0.564 17 R N 0.391 120.821 120.500 -0.117 0.000 2.105 17 R HA -0.140 4.198 4.340 -0.003 0.000 0.239 17 R C 1.024 177.260 176.300 -0.106 0.000 1.135 17 R CA 2.019 57.973 56.100 -0.244 0.000 0.967 17 R CB -0.603 29.453 30.300 -0.406 0.000 0.861 17 R HN 0.765 nan 8.270 nan 0.000 0.442 18 D N 0.568 120.937 120.400 -0.051 0.000 2.144 18 D HA -0.137 4.501 4.640 -0.003 0.000 0.200 18 D C 1.340 177.664 176.300 0.039 0.000 0.978 18 D CA 1.097 55.099 54.000 0.003 0.000 0.833 18 D CB -0.287 40.516 40.800 0.004 0.000 0.961 18 D HN 0.280 nan 8.370 nan 0.000 0.470 19 D N 0.563 120.985 120.400 0.037 0.000 2.097 19 D HA -0.086 4.552 4.640 -0.003 0.000 0.195 19 D C 2.420 178.775 176.300 0.091 0.000 0.989 19 D CA 0.446 54.483 54.000 0.061 0.000 0.827 19 D CB -0.332 40.501 40.800 0.055 0.000 0.966 19 D HN 0.236 nan 8.370 nan 0.000 0.456 20 L N 0.478 121.766 121.223 0.108 0.000 2.046 20 L HA -0.160 4.178 4.340 -0.003 0.000 0.208 20 L C 2.027 179.016 176.870 0.200 0.000 1.077 20 L CA 1.154 56.098 54.840 0.173 0.000 0.747 20 L CB -0.583 41.625 42.059 0.249 0.000 0.896 20 L HN 0.026 nan 8.230 nan 0.000 0.432 21 N N -0.034 118.784 118.700 0.196 0.000 2.166 21 N HA -0.211 4.527 4.740 -0.003 0.000 0.186 21 N C 1.798 177.393 175.510 0.143 0.000 1.019 21 N CA 0.817 53.982 53.050 0.192 0.000 0.856 21 N CB -0.104 38.483 38.487 0.166 0.000 0.993 21 N HN 0.138 nan 8.380 nan 0.000 0.426 22 L N 0.935 122.225 121.223 0.113 0.000 2.046 22 L HA -0.103 4.235 4.340 -0.003 0.000 0.208 22 L C 1.890 178.821 176.870 0.101 0.000 1.077 22 L CA 1.418 56.314 54.840 0.094 0.000 0.747 22 L CB -0.498 41.607 42.059 0.077 0.000 0.896 22 L HN -0.030 nan 8.230 nan 0.000 0.432 23 V N -0.173 119.807 119.914 0.110 0.000 2.295 23 V HA -0.299 3.820 4.120 -0.003 0.000 0.246 23 V C 2.581 178.746 176.094 0.118 0.000 1.049 23 V CA 2.011 64.371 62.300 0.101 0.000 1.024 23 V CB -0.617 31.266 31.823 0.099 0.000 0.648 23 V HN 0.449 nan 8.190 nan 0.000 0.447 24 L N 0.225 121.556 121.223 0.180 0.000 2.046 24 L HA -0.160 4.178 4.340 -0.003 0.000 0.208 24 L C 2.774 179.800 176.870 0.259 0.000 1.077 24 L CA 1.693 56.707 54.840 0.291 0.000 0.747 24 L CB -1.037 41.215 42.059 0.321 0.000 0.896 24 L HN 0.377 nan 8.230 nan 0.000 0.432 25 A N -0.082 122.842 122.820 0.174 0.000 1.933 25 A HA -0.177 4.141 4.320 -0.003 0.000 0.218 25 A C 2.367 180.018 177.584 0.112 0.000 1.175 25 A CA 2.291 54.409 52.037 0.135 0.000 0.628 25 A CB -0.817 18.243 19.000 0.099 0.000 0.814 25 A HN 0.406 nan 8.150 nan 0.000 0.444 26 T N 0.140 114.750 114.554 0.093 0.000 2.857 26 T HA 0.072 4.420 4.350 -0.003 0.000 0.266 26 T C 2.195 176.922 174.700 0.046 0.000 1.048 26 T CA 1.276 63.414 62.100 0.064 0.000 1.139 26 T CB -0.365 68.538 68.868 0.058 0.000 0.874 26 T HN 0.574 nan 8.240 nan 0.000 0.455 27 A N 1.305 124.138 122.820 0.022 0.000 1.972 27 A HA 0.213 4.532 4.320 -0.003 0.000 0.219 27 A C 2.550 180.096 177.584 -0.064 0.000 1.169 27 A CA 1.654 53.626 52.037 -0.107 0.000 0.635 27 A CB -0.843 17.920 19.000 -0.396 0.000 0.810 27 A HN 0.502 nan 8.150 nan 0.000 0.446 28 A N -0.339 122.573 122.820 0.152 0.000 1.898 28 A HA -0.028 4.290 4.320 -0.003 0.000 0.214 28 A C 2.083 179.697 177.584 0.050 0.000 1.183 28 A CA 1.676 53.836 52.037 0.204 0.000 0.622 28 A CB -0.296 18.850 19.000 0.243 0.000 0.824 28 A HN 0.476 nan 8.150 nan 0.000 0.444 29 K N -0.163 120.265 120.400 0.045 0.000 2.001 29 K HA 0.039 4.357 4.320 -0.003 0.000 0.208 29 K C 1.811 178.413 176.600 0.004 0.000 1.048 29 K CA 1.318 57.618 56.287 0.022 0.000 0.932 29 K CB -0.373 32.146 32.500 0.032 0.000 0.715 29 K HN 0.419 nan 8.250 nan 0.000 0.437 30 L N 1.094 122.326 121.223 0.015 0.000 2.079 30 L HA -0.224 4.114 4.340 -0.003 0.000 0.210 30 L C 2.547 179.418 176.870 0.001 0.000 1.081 30 L CA 1.311 56.173 54.840 0.037 0.000 0.752 30 L CB -0.372 41.735 42.059 0.080 0.000 0.896 30 L HN 0.207 nan 8.230 nan 0.000 0.433 31 K N 0.280 120.591 120.400 -0.148 0.000 2.057 31 K HA -0.195 4.124 4.320 -0.003 0.000 0.207 31 K C 2.102 178.536 176.600 -0.276 0.000 1.049 31 K CA 1.417 57.374 56.287 -0.549 0.000 0.931 31 K CB -0.050 31.904 32.500 -0.911 0.000 0.714 31 K HN 0.271 nan 8.250 nan 0.000 0.440 32 A N 0.995 123.732 122.820 -0.138 0.000 1.854 32 A HA -0.027 4.291 4.320 -0.003 0.000 0.214 32 A C 0.557 178.122 177.584 -0.032 0.000 1.192 32 A CA 1.055 53.050 52.037 -0.070 0.000 0.611 32 A CB -0.083 18.895 19.000 -0.036 0.000 0.832 32 A HN 0.333 nan 8.150 nan 0.000 0.442 33 N N 0.546 119.238 118.700 -0.013 0.000 2.573 33 N HA 0.358 5.096 4.740 -0.003 0.000 0.262 33 N C -3.125 172.398 175.510 0.023 0.000 1.029 33 N CA -1.123 51.932 53.050 0.007 0.000 0.882 33 N CB 1.406 39.898 38.487 0.008 0.000 1.204 33 N HN 0.073 nan 8.380 nan 0.000 0.519 34 P HA 0.046 nan 4.420 nan 0.000 0.269 34 P C -0.370 176.956 177.300 0.042 0.000 1.217 34 P CA 0.098 63.231 63.100 0.056 0.000 0.783 34 P CB 0.649 32.388 31.700 0.065 0.000 0.898 35 Q N 1.902 121.730 119.800 0.045 0.000 3.230 35 Q HA 0.193 4.531 4.340 -0.003 0.000 0.303 35 Q C -2.082 173.937 176.000 0.032 0.000 0.884 35 Q CA -1.502 54.322 55.803 0.034 0.000 0.859 35 Q CB 0.793 29.551 28.738 0.033 0.000 1.432 35 Q HN 0.310 nan 8.270 nan 0.000 0.403 36 P HA -0.176 nan 4.420 nan 0.000 0.218 36 P C 0.595 177.902 177.300 0.012 0.000 1.146 36 P CA 1.448 64.563 63.100 0.026 0.000 0.820 36 P CB 0.517 32.230 31.700 0.022 0.000 0.778 37 E N -2.080 118.121 120.200 0.002 0.000 2.603 37 E HA 0.108 4.456 4.350 -0.003 0.000 0.211 37 E C 1.395 177.984 176.600 -0.019 0.000 0.995 37 E CA -0.306 56.081 56.400 -0.023 0.000 0.990 37 E CB -0.320 29.360 29.700 -0.033 0.000 1.036 37 E HN 0.159 nan 8.360 nan 0.000 0.475 38 L N 0.347 121.573 121.223 0.005 0.000 2.081 38 L HA -0.101 4.237 4.340 -0.003 0.000 0.212 38 L C 1.353 178.234 176.870 0.019 0.000 1.080 38 L CA 1.767 56.617 54.840 0.016 0.000 0.754 38 L CB -0.068 42.008 42.059 0.029 0.000 0.893 38 L HN 0.103 nan 8.230 nan 0.000 0.433 39 L N -0.305 120.927 121.223 0.014 0.000 3.141 39 L HA 0.191 4.529 4.340 -0.003 0.000 0.267 39 L C 0.498 177.364 176.870 -0.007 0.000 1.281 39 L CA -0.309 54.545 54.840 0.023 0.000 1.037 39 L CB -0.103 41.979 42.059 0.037 0.000 1.407 39 L HN 0.092 nan 8.230 nan 0.000 0.566 40 K N 0.365 120.720 120.400 -0.074 0.000 2.414 40 K HA -0.017 4.301 4.320 -0.003 0.000 0.272 40 K C 0.270 176.761 176.600 -0.181 0.000 0.993 40 K CA 0.159 56.314 56.287 -0.219 0.000 0.964 40 K CB 0.267 32.524 32.500 -0.404 0.000 0.925 40 K HN 0.255 nan 8.250 nan 0.000 0.487 41 H N -0.854 118.239 119.070 0.039 0.000 3.415 41 H HA -0.132 4.423 4.556 -0.003 0.000 0.213 41 H C -0.952 174.398 175.328 0.038 0.000 1.091 41 H CA 0.875 56.945 56.048 0.036 0.000 1.182 41 H CB -1.352 28.430 29.762 0.034 0.000 1.160 41 H HN 0.433 nan 8.280 nan 0.000 0.319 42 K N 0.506 120.978 120.400 0.121 0.000 2.164 42 K HA 0.655 4.974 4.320 -0.003 0.000 0.258 42 K C -0.286 176.354 176.600 0.066 0.000 0.951 42 K CA -0.572 55.767 56.287 0.088 0.000 0.844 42 K CB 2.332 34.873 32.500 0.069 0.000 1.099 42 K HN -0.023 nan 8.250 nan 0.000 0.435 43 V N 4.920 124.869 119.914 0.059 0.000 2.444 43 V HA 0.493 4.611 4.120 -0.003 0.000 0.294 43 V C -0.454 175.659 176.094 0.031 0.000 1.022 43 V CA -0.756 61.571 62.300 0.045 0.000 0.850 43 V CB 1.170 33.026 31.823 0.054 0.000 0.992 43 V HN 0.615 nan 8.190 nan 0.000 0.426 44 I N 3.503 124.076 120.570 0.004 0.000 2.493 44 I HA 0.756 4.924 4.170 -0.003 0.000 0.298 44 I C 0.418 176.515 176.117 -0.033 0.000 0.998 44 I CA -0.703 60.588 61.300 -0.016 0.000 1.137 44 I CB 2.032 40.010 38.000 -0.036 0.000 1.310 44 I HN 0.650 nan 8.210 nan 0.000 0.445 45 A N 3.640 126.434 122.820 -0.043 0.000 2.309 45 A HA 0.567 4.885 4.320 -0.003 0.000 0.298 45 A C -0.165 177.344 177.584 -0.125 0.000 1.165 45 A CA -0.330 51.664 52.037 -0.072 0.000 0.821 45 A CB 0.996 19.966 19.000 -0.051 0.000 1.102 45 A HN 0.608 nan 8.150 nan 0.000 0.500 46 S N 1.534 117.147 115.700 -0.145 0.000 2.601 46 S HA 0.438 4.906 4.470 -0.003 0.000 0.312 46 S C -0.891 173.590 174.600 -0.198 0.000 1.107 46 S CA -0.490 57.666 58.200 -0.074 0.000 1.129 46 S CB -0.379 62.808 63.200 -0.021 0.000 0.982 46 S HN 0.738 nan 8.310 nan 0.000 0.469 47 C N 6.235 125.372 119.300 -0.270 0.000 2.258 47 C HA 0.535 4.993 4.460 -0.003 0.000 0.321 47 C C -0.497 174.312 174.990 -0.301 0.000 1.168 47 C CA -0.862 57.769 59.018 -0.644 0.000 1.531 47 C CB -1.591 25.835 27.740 -0.524 0.000 2.095 47 C HN 0.835 nan 8.230 nan 0.000 0.449 48 F N 2.142 121.903 119.950 -0.316 0.000 2.388 48 F HA 0.406 4.931 4.527 -0.003 0.000 0.358 48 F C 0.531 176.323 175.800 -0.014 0.000 1.122 48 F CA -0.644 57.331 58.000 -0.040 0.000 1.056 48 F CB 0.810 39.795 39.000 -0.026 0.000 1.155 48 F HN 0.529 nan 8.300 nan 0.000 0.461 49 F N 1.159 121.179 119.950 0.117 0.000 2.660 49 F HA 0.228 4.753 4.527 -0.003 0.000 0.302 49 F C 0.513 176.288 175.800 -0.041 0.000 1.103 49 F CA -0.120 57.890 58.000 0.017 0.000 1.340 49 F CB 0.107 38.968 39.000 -0.233 0.000 1.048 49 F HN 0.382 nan 8.300 nan 0.000 0.551 50 E N 0.020 120.335 120.200 0.191 0.000 2.392 50 E HA 0.651 4.999 4.350 -0.003 0.000 0.279 50 E C -0.858 175.849 176.600 0.179 0.000 0.964 50 E CA -0.990 55.487 56.400 0.129 0.000 0.777 50 E CB 1.801 31.549 29.700 0.079 0.000 1.249 50 E HN -0.016 nan 8.360 nan 0.000 0.449 51 A N 1.809 124.698 122.820 0.116 0.000 2.547 51 A HA 0.444 4.762 4.320 -0.003 0.000 0.233 51 A C -0.101 177.564 177.584 0.134 0.000 1.067 51 A CA 0.839 52.937 52.037 0.102 0.000 0.763 51 A CB 0.437 19.471 19.000 0.057 0.000 1.007 51 A HN 0.445 nan 8.150 nan 0.000 0.506 52 S N -0.757 114.994 115.700 0.086 0.000 2.604 52 S HA 0.448 4.917 4.470 -0.003 0.000 0.296 52 S C 0.036 174.625 174.600 -0.020 0.000 1.097 52 S CA 0.358 58.604 58.200 0.076 0.000 0.883 52 S CB 1.121 64.429 63.200 0.180 0.000 1.081 52 S HN 1.652 nan 8.310 nan 0.000 0.448 53 T N 2.981 117.541 114.554 0.010 0.000 3.098 53 T HA 0.194 4.542 4.350 -0.003 0.000 0.246 53 T C 1.696 176.392 174.700 -0.006 0.000 0.983 53 T CA 0.807 62.896 62.100 -0.017 0.000 1.094 53 T CB -0.216 68.655 68.868 0.005 0.000 1.035 53 T HN 0.718 nan 8.240 nan 0.000 0.456 54 R N 0.500 121.029 120.500 0.048 0.000 2.062 54 R HA 0.118 4.456 4.340 -0.003 0.000 0.226 54 R C 2.337 178.691 176.300 0.089 0.000 1.125 54 R CA 1.623 57.761 56.100 0.064 0.000 0.966 54 R CB -1.351 29.006 30.300 0.096 0.000 0.861 54 R HN 0.220 nan 8.270 nan 0.000 0.433 55 T N 1.193 115.851 114.554 0.173 0.000 2.746 55 T HA -0.134 4.214 4.350 -0.003 0.000 0.267 55 T C 1.884 176.763 174.700 0.297 0.000 1.039 55 T CA 1.697 63.981 62.100 0.307 0.000 1.142 55 T CB -0.191 68.967 68.868 0.483 0.000 0.866 55 T HN 0.331 nan 8.240 nan 0.000 0.444 56 R N 0.459 120.928 120.500 -0.052 0.000 2.075 56 R HA 0.110 4.448 4.340 -0.003 0.000 0.226 56 R C 2.384 178.577 176.300 -0.178 0.000 1.114 56 R CA 0.834 56.623 56.100 -0.518 0.000 0.972 56 R CB -0.305 29.121 30.300 -1.456 0.000 0.869 56 R HN 0.338 nan 8.270 nan 0.000 0.437 57 L N 0.797 121.949 121.223 -0.119 0.000 2.056 57 L HA -0.143 4.195 4.340 -0.003 0.000 0.207 57 L C 2.667 179.533 176.870 -0.007 0.000 1.078 57 L CA 1.583 56.388 54.840 -0.057 0.000 0.749 57 L CB -0.446 41.582 42.059 -0.051 0.000 0.901 57 L HN 0.365 nan 8.230 nan 0.000 0.433 58 S N -0.469 115.233 115.700 0.002 0.000 2.355 58 S HA -0.202 4.266 4.470 -0.003 0.000 0.222 58 S C 2.000 176.597 174.600 -0.006 0.000 1.031 58 S CA 0.845 59.023 58.200 -0.038 0.000 0.993 58 S CB -0.985 62.167 63.200 -0.080 0.000 0.859 58 S HN 0.296 nan 8.310 nan 0.000 0.453 59 F N 2.193 122.137 119.950 -0.010 0.000 2.095 59 F HA -0.103 4.422 4.527 -0.003 0.000 0.298 59 F C 2.846 178.620 175.800 -0.043 0.000 1.104 59 F CA 1.782 59.786 58.000 0.007 0.000 1.232 59 F CB -0.114 38.943 39.000 0.094 0.000 0.987 59 F HN 0.272 nan 8.300 nan 0.000 0.475 60 E N -0.939 119.356 120.200 0.158 0.000 2.106 60 E HA -0.161 4.187 4.350 -0.003 0.000 0.192 60 E C 2.021 178.608 176.600 -0.020 0.000 0.984 60 E CA 1.576 57.978 56.400 0.002 0.000 0.806 60 E CB -0.104 29.591 29.700 -0.008 0.000 0.750 60 E HN 0.326 nan 8.360 nan 0.000 0.458 61 T N 0.232 114.817 114.554 0.051 0.000 2.821 61 T HA -0.099 4.249 4.350 -0.003 0.000 0.267 61 T C 2.068 176.785 174.700 0.028 0.000 1.046 61 T CA 1.092 63.238 62.100 0.076 0.000 1.139 61 T CB -0.101 68.773 68.868 0.011 0.000 0.871 61 T HN 0.033 nan 8.240 nan 0.000 0.454 62 S N 1.435 117.127 115.700 -0.014 0.000 2.356 62 S HA -0.067 4.401 4.470 -0.003 0.000 0.223 62 S C 2.113 176.715 174.600 0.003 0.000 1.032 62 S CA 1.250 59.434 58.200 -0.026 0.000 1.005 62 S CB -0.400 62.773 63.200 -0.045 0.000 0.867 62 S HN 0.431 nan 8.310 nan 0.000 0.449 63 M N 0.633 120.220 119.600 -0.021 0.000 2.080 63 M HA -0.162 4.316 4.480 -0.003 0.000 0.260 63 M C 2.113 178.354 176.300 -0.099 0.000 1.068 63 M CA 1.446 56.695 55.300 -0.085 0.000 1.109 63 M CB -0.628 31.855 32.600 -0.195 0.000 1.342 63 M HN 0.332 nan 8.290 nan 0.000 0.405 64 H N -0.202 118.883 119.070 0.025 0.000 2.357 64 H HA 0.034 4.588 4.556 -0.003 0.000 0.301 64 H C 2.188 177.519 175.328 0.005 0.000 1.082 64 H CA 1.082 57.136 56.048 0.010 0.000 1.342 64 H CB -0.334 29.429 29.762 0.001 0.000 1.389 64 H HN 0.244 nan 8.280 nan 0.000 0.511 65 R N 0.772 121.342 120.500 0.117 0.000 2.200 65 R HA -0.041 4.297 4.340 -0.003 0.000 0.234 65 R C 1.949 178.283 176.300 0.057 0.000 1.127 65 R CA 0.440 56.581 56.100 0.068 0.000 0.989 65 R CB -0.440 29.880 30.300 0.034 0.000 0.869 65 R HN 0.352 nan 8.270 nan 0.000 0.459 66 L N -1.064 120.189 121.223 0.050 0.000 2.640 66 L HA 0.213 4.551 4.340 -0.003 0.000 0.230 66 L C 1.063 177.951 176.870 0.029 0.000 1.123 66 L CA 0.422 55.285 54.840 0.039 0.000 0.900 66 L CB 0.379 42.461 42.059 0.038 0.000 1.146 66 L HN 0.339 nan 8.230 nan 0.000 0.484 67 G N 0.166 108.992 108.800 0.043 0.000 2.175 67 G HA2 -0.254 3.704 3.960 -0.003 0.000 0.244 67 G HA3 -0.254 3.704 3.960 -0.003 0.000 0.244 67 G C 0.384 175.301 174.900 0.029 0.000 0.982 67 G CA 0.014 45.130 45.100 0.026 0.000 0.641 67 G HN 0.452 nan 8.290 nan 0.000 0.527 68 A N 0.044 122.883 122.820 0.031 0.000 2.304 68 A HA 0.841 5.159 4.320 -0.003 0.000 0.271 68 A C 0.772 178.374 177.584 0.030 0.000 1.091 68 A CA 0.862 52.911 52.037 0.020 0.000 0.812 68 A CB 0.804 19.803 19.000 -0.001 0.000 1.056 68 A HN 0.902 nan 8.150 nan 0.000 0.489 69 S N -1.134 114.590 115.700 0.040 0.000 2.707 69 S HA 0.678 5.146 4.470 -0.003 0.000 0.276 69 S C -0.436 174.163 174.600 -0.001 0.000 1.179 69 S CA -0.450 57.792 58.200 0.069 0.000 0.992 69 S CB 1.313 64.560 63.200 0.078 0.000 1.030 69 S HN 0.715 nan 8.310 nan 0.000 0.554 70 V N 1.317 121.251 119.914 0.034 0.000 2.888 70 V HA 0.714 4.832 4.120 -0.003 0.000 0.309 70 V C -0.770 175.335 176.094 0.019 0.000 1.114 70 V CA -0.796 61.498 62.300 -0.010 0.000 0.940 70 V CB 1.630 33.420 31.823 -0.055 0.000 1.021 70 V HN 0.784 nan 8.190 nan 0.000 0.426 71 V N 0.290 120.203 119.914 -0.003 0.000 3.007 71 V HA 1.158 5.277 4.120 -0.003 0.000 0.311 71 V C -0.003 176.065 176.094 -0.043 0.000 1.120 71 V CA 0.219 62.523 62.300 0.007 0.000 0.980 71 V CB 1.456 33.299 31.823 0.033 0.000 1.033 71 V HN 1.773 nan 8.190 nan 0.000 0.429 72 G N 1.526 110.297 108.800 -0.048 0.000 2.368 72 G HA2 0.602 4.560 3.960 -0.003 0.000 0.269 72 G HA3 0.602 4.560 3.960 -0.003 0.000 0.269 72 G C -1.542 173.284 174.900 -0.123 0.000 1.291 72 G CA 0.065 45.017 45.100 -0.246 0.000 0.903 72 G HN 2.202 nan 8.290 nan 0.000 0.483 73 F N -2.576 117.357 119.950 -0.028 0.000 2.713 73 F HA 0.807 5.332 4.527 -0.003 0.000 0.311 73 F C 0.556 176.327 175.800 -0.049 0.000 1.141 73 F CA -0.443 57.520 58.000 -0.062 0.000 0.939 73 F CB 1.208 40.140 39.000 -0.114 0.000 1.325 73 F HN 0.359 nan 8.300 nan 0.000 0.453 74 S N -0.627 115.193 115.700 0.200 0.000 2.503 74 S HA 0.198 4.666 4.470 -0.003 0.000 0.215 74 S C -0.716 173.972 174.600 0.146 0.000 1.003 74 S CA 0.580 58.851 58.200 0.118 0.000 0.910 74 S CB -0.548 62.669 63.200 0.027 0.000 0.790 74 S HN 0.813 nan 8.310 nan 0.000 0.514 75 D N -0.883 119.596 120.400 0.131 0.000 2.609 75 D HA 0.322 4.960 4.640 -0.003 0.000 0.239 75 D C 0.250 176.452 176.300 -0.163 0.000 1.229 75 D CA -0.573 53.438 54.000 0.019 0.000 0.808 75 D CB 0.733 41.533 40.800 -0.001 0.000 1.448 75 D HN -0.089 nan 8.370 nan 0.000 0.433 76 S N -0.325 115.241 115.700 -0.224 0.000 2.593 76 S HA 0.239 4.707 4.470 -0.003 0.000 0.217 76 S C 1.898 176.348 174.600 -0.250 0.000 0.966 76 S CA 0.235 58.203 58.200 -0.386 0.000 0.914 76 S CB -0.346 62.799 63.200 -0.091 0.000 0.776 76 S HN 0.672 nan 8.310 nan 0.000 0.523 77 A N 3.077 125.804 122.820 -0.156 0.000 1.917 77 A HA -0.150 4.168 4.320 -0.003 0.000 0.219 77 A C 1.661 179.172 177.584 -0.122 0.000 1.182 77 A CA 1.773 53.746 52.037 -0.106 0.000 0.633 77 A CB -0.926 18.034 19.000 -0.067 0.000 0.819 77 A HN 0.733 nan 8.150 nan 0.000 0.448 78 N N -1.007 117.599 118.700 -0.156 0.000 2.376 78 N HA 0.178 4.916 4.740 -0.003 0.000 0.249 78 N C -0.192 175.209 175.510 -0.181 0.000 1.140 78 N CA 0.262 53.233 53.050 -0.133 0.000 0.870 78 N CB 0.521 38.954 38.487 -0.090 0.000 1.124 78 N HN 0.380 nan 8.380 nan 0.000 0.505 79 T N -2.125 112.282 114.554 -0.245 0.000 2.942 79 T HA 0.247 4.595 4.350 -0.003 0.000 0.289 79 T C 1.189 175.809 174.700 -0.133 0.000 1.044 79 T CA -0.623 61.326 62.100 -0.253 0.000 1.023 79 T CB 1.476 70.032 68.868 -0.521 0.000 1.123 79 T HN -0.067 nan 8.240 nan 0.000 0.512 80 S N 1.567 117.219 115.700 -0.079 0.000 2.374 80 S HA -0.045 4.423 4.470 -0.003 0.000 0.227 80 S C 1.032 175.611 174.600 -0.036 0.000 1.037 80 S CA 0.711 58.886 58.200 -0.041 0.000 1.024 80 S CB -0.581 62.609 63.200 -0.017 0.000 0.861 80 S HN 0.633 nan 8.310 nan 0.000 0.456 81 L N 0.849 122.055 121.223 -0.029 0.000 2.369 81 L HA 0.498 4.836 4.340 -0.003 0.000 0.279 81 L C 0.933 177.789 176.870 -0.023 0.000 1.108 81 L CA 0.479 55.322 54.840 0.005 0.000 0.852 81 L CB 0.217 42.327 42.059 0.084 0.000 1.169 81 L HN 0.374 nan 8.230 nan 0.000 0.452 82 G N 3.906 112.693 108.800 -0.023 0.000 3.031 82 G HA2 -0.207 3.751 3.960 -0.003 0.000 0.198 82 G HA3 -0.207 3.751 3.960 -0.003 0.000 0.198 82 G C 0.952 175.828 174.900 -0.041 0.000 1.242 82 G CA 0.059 45.135 45.100 -0.041 0.000 0.878 82 G HN 0.525 nan 8.290 nan 0.000 0.493 83 K N 0.269 120.642 120.400 -0.045 0.000 2.225 83 K HA 0.147 4.466 4.320 -0.003 0.000 0.204 83 K C 0.966 177.551 176.600 -0.026 0.000 1.047 83 K CA 0.912 57.178 56.287 -0.036 0.000 0.970 83 K CB 0.079 32.555 32.500 -0.039 0.000 0.939 83 K HN 0.322 nan 8.250 nan 0.000 0.472 84 K N 0.653 121.038 120.400 -0.025 0.000 2.814 84 K HA 0.193 4.511 4.320 -0.003 0.000 0.213 84 K C 0.350 176.938 176.600 -0.020 0.000 1.113 84 K CA -0.002 56.273 56.287 -0.020 0.000 1.145 84 K CB 0.303 32.793 32.500 -0.017 0.000 0.948 84 K HN 0.285 nan 8.250 nan 0.000 0.464 85 G N 2.188 110.976 108.800 -0.020 0.000 2.441 85 G HA2 -0.343 3.615 3.960 -0.003 0.000 0.298 85 G HA3 -0.343 3.615 3.960 -0.003 0.000 0.298 85 G C -0.007 174.880 174.900 -0.023 0.000 0.949 85 G CA 0.789 45.878 45.100 -0.019 0.000 1.072 85 G HN 0.647 nan 8.290 nan 0.000 0.512 86 E N 0.359 120.546 120.200 -0.022 0.000 2.398 86 E HA 0.403 4.751 4.350 -0.003 0.000 0.263 86 E C 1.398 177.973 176.600 -0.041 0.000 1.046 86 E CA 0.096 56.478 56.400 -0.030 0.000 0.908 86 E CB 0.422 30.109 29.700 -0.021 0.000 0.963 86 E HN 0.429 nan 8.360 nan 0.000 0.431 87 T N 1.775 116.284 114.554 -0.075 0.000 2.898 87 T HA 0.019 4.367 4.350 -0.003 0.000 0.301 87 T C 1.105 175.723 174.700 -0.137 0.000 1.049 87 T CA -0.791 61.239 62.100 -0.116 0.000 1.095 87 T CB 0.923 69.690 68.868 -0.168 0.000 0.976 87 T HN 0.504 nan 8.240 nan 0.000 0.539 88 L N 2.212 123.332 121.223 -0.171 0.000 2.083 88 L HA 0.114 4.452 4.340 -0.003 0.000 0.209 88 L C 2.673 179.387 176.870 -0.261 0.000 1.083 88 L CA 2.224 56.953 54.840 -0.186 0.000 0.752 88 L CB -1.685 40.210 42.059 -0.273 0.000 0.899 88 L HN 0.953 nan 8.230 nan 0.000 0.433 89 A N -0.545 121.999 122.820 -0.460 0.000 1.851 89 A HA -0.252 4.066 4.320 -0.003 0.000 0.216 89 A C 2.032 179.302 177.584 -0.524 0.000 1.195 89 A CA 2.040 53.546 52.037 -0.885 0.000 0.622 89 A CB -1.013 17.037 19.000 -1.584 0.000 0.831 89 A HN 0.507 nan 8.150 nan 0.000 0.444 90 D N -0.701 119.491 120.400 -0.347 0.000 2.149 90 D HA -0.093 4.545 4.640 -0.003 0.000 0.198 90 D C 2.035 178.269 176.300 -0.110 0.000 0.990 90 D CA 1.778 55.672 54.000 -0.178 0.000 0.839 90 D CB -0.716 40.012 40.800 -0.120 0.000 0.948 90 D HN 0.429 nan 8.370 nan 0.000 0.460 91 T N 1.033 115.537 114.554 -0.083 0.000 2.720 91 T HA -0.099 4.249 4.350 -0.003 0.000 0.268 91 T C 1.930 176.629 174.700 -0.001 0.000 1.037 91 T CA 0.548 62.650 62.100 0.004 0.000 1.144 91 T CB 0.052 68.984 68.868 0.106 0.000 0.864 91 T HN 0.109 nan 8.240 nan 0.000 0.444 92 I N 1.142 121.693 120.570 -0.032 0.000 2.333 92 I HA -0.040 4.128 4.170 -0.003 0.000 0.246 92 I C 2.640 178.742 176.117 -0.025 0.000 1.106 92 I CA 0.915 62.210 61.300 -0.009 0.000 1.411 92 I CB -1.379 36.627 38.000 0.011 0.000 1.082 92 I HN 0.172 nan 8.210 nan 0.000 0.420 93 S N 0.919 116.605 115.700 -0.023 0.000 2.380 93 S HA -0.155 4.313 4.470 -0.003 0.000 0.229 93 S C 2.202 176.757 174.600 -0.074 0.000 1.043 93 S CA 1.394 59.598 58.200 0.007 0.000 1.038 93 S CB -0.299 62.912 63.200 0.018 0.000 0.872 93 S HN 0.246 nan 8.310 nan 0.000 0.456 94 V N 1.385 121.219 119.914 -0.134 0.000 2.302 94 V HA -0.031 4.087 4.120 -0.003 0.000 0.243 94 V C 2.014 177.754 176.094 -0.591 0.000 1.036 94 V CA 1.267 63.401 62.300 -0.277 0.000 1.020 94 V CB -0.481 31.225 31.823 -0.195 0.000 0.657 94 V HN 0.435 nan 8.190 nan 0.000 0.453 95 I N 1.265 121.594 120.570 -0.401 0.000 2.361 95 I HA -0.212 3.956 4.170 -0.003 0.000 0.251 95 I C 2.498 178.461 176.117 -0.257 0.000 1.133 95 I CA 1.719 62.790 61.300 -0.382 0.000 1.413 95 I CB -0.373 37.598 38.000 -0.048 0.000 1.073 95 I HN 0.461 nan 8.210 nan 0.000 0.424 96 S N -0.442 115.164 115.700 -0.157 0.000 2.507 96 S HA -0.139 4.329 4.470 -0.003 0.000 0.235 96 S C 1.827 176.392 174.600 -0.057 0.000 0.988 96 S CA 1.258 59.421 58.200 -0.062 0.000 0.944 96 S CB -0.965 62.226 63.200 -0.015 0.000 0.762 96 S HN 0.608 nan 8.310 nan 0.000 0.526 97 T N -2.441 112.022 114.554 -0.152 0.000 3.100 97 T HA 0.202 4.550 4.350 -0.003 0.000 0.253 97 T C 1.118 175.916 174.700 0.164 0.000 1.118 97 T CA -0.070 62.014 62.100 -0.027 0.000 1.058 97 T CB -0.375 68.472 68.868 -0.035 0.000 0.953 97 T HN 0.412 nan 8.240 nan 0.000 0.515 98 Y N 1.851 122.170 120.300 0.033 0.000 2.422 98 Y HA 0.446 4.995 4.550 -0.003 0.000 0.291 98 Y C 1.487 177.402 175.900 0.025 0.000 1.144 98 Y CA -1.022 57.095 58.100 0.029 0.000 1.208 98 Y CB -0.601 37.879 38.460 0.033 0.000 1.195 98 Y HN 0.278 nan 8.280 nan 0.000 0.535 99 V N -1.758 118.268 119.914 0.187 0.000 3.193 99 V HA 0.448 4.566 4.120 -0.003 0.000 0.320 99 V C 0.390 176.524 176.094 0.066 0.000 1.112 99 V CA -0.721 61.643 62.300 0.107 0.000 1.026 99 V CB 1.782 33.653 31.823 0.080 0.000 1.128 99 V HN 0.084 nan 8.190 nan 0.000 0.452 100 D N 0.949 121.380 120.400 0.050 0.000 2.349 100 D HA 0.516 5.155 4.640 -0.003 0.000 0.214 100 D C 0.496 176.807 176.300 0.018 0.000 1.063 100 D CA 1.319 55.341 54.000 0.036 0.000 0.847 100 D CB 1.189 42.016 40.800 0.045 0.000 0.933 100 D HN 1.019 nan 8.370 nan 0.000 0.513 101 A N 0.438 123.267 122.820 0.015 0.000 2.581 101 A HA 0.534 4.852 4.320 -0.003 0.000 0.294 101 A C -1.717 175.857 177.584 -0.018 0.000 1.035 101 A CA -0.683 51.355 52.037 0.002 0.000 0.684 101 A CB 0.720 19.721 19.000 0.001 0.000 1.282 101 A HN 0.026 nan 8.150 nan 0.000 0.417 102 I N 1.628 122.181 120.570 -0.027 0.000 2.447 102 I HA 0.454 4.622 4.170 -0.003 0.000 0.287 102 I C -0.757 175.286 176.117 -0.124 0.000 1.023 102 I CA -1.015 60.248 61.300 -0.062 0.000 1.083 102 I CB 1.905 39.888 38.000 -0.028 0.000 1.245 102 I HN 0.332 nan 8.210 nan 0.000 0.434 103 V N 7.310 127.097 119.914 -0.213 0.000 2.370 103 V HA 0.490 4.608 4.120 -0.003 0.000 0.279 103 V C -0.043 175.860 176.094 -0.317 0.000 1.029 103 V CA -0.333 61.755 62.300 -0.354 0.000 0.870 103 V CB 1.600 33.035 31.823 -0.646 0.000 0.984 103 V HN 0.717 nan 8.190 nan 0.000 0.451 104 M N 5.952 125.363 119.600 -0.314 0.000 2.446 104 M HA 0.635 5.113 4.480 -0.003 0.000 0.294 104 M C -1.146 174.920 176.300 -0.390 0.000 1.158 104 M CA -0.745 54.361 55.300 -0.324 0.000 0.899 104 M CB 2.441 35.005 32.600 -0.059 0.000 1.687 104 M HN 0.665 nan 8.290 nan 0.000 0.455 105 R N 3.068 123.256 120.500 -0.520 0.000 2.534 105 R HA 0.506 4.844 4.340 -0.003 0.000 0.301 105 R C -1.912 174.396 176.300 0.014 0.000 0.961 105 R CA -0.417 55.483 56.100 -0.332 0.000 0.871 105 R CB 1.304 31.301 30.300 -0.504 0.000 1.170 105 R HN 0.856 nan 8.270 nan 0.000 0.446 106 H N 5.065 124.089 119.070 -0.077 0.000 2.894 106 H HA 0.280 4.834 4.556 -0.003 0.000 0.367 106 H C -2.191 173.105 175.328 -0.054 0.000 1.144 106 H CA -2.046 53.965 56.048 -0.061 0.000 1.180 106 H CB 2.847 32.468 29.762 -0.235 0.000 1.758 106 H HN 0.443 nan 8.280 nan 0.000 0.541 107 P HA -0.085 nan 4.420 nan 0.000 0.225 107 P C -0.219 177.159 177.300 0.130 0.000 1.148 107 P CA 0.858 63.984 63.100 0.043 0.000 0.779 107 P CB 0.883 32.553 31.700 -0.049 0.000 0.780 108 Q N 0.356 120.343 119.800 0.313 0.000 2.256 108 Q HA 0.239 4.577 4.340 -0.003 0.000 0.257 108 Q C -0.399 175.598 176.000 -0.004 0.000 0.936 108 Q CA -0.690 55.172 55.803 0.099 0.000 0.903 108 Q CB 1.094 29.859 28.738 0.045 0.000 1.263 108 Q HN 0.006 nan 8.270 nan 0.000 0.440 109 E N 0.397 120.588 120.200 -0.015 0.000 2.414 109 E HA 0.235 4.583 4.350 -0.003 0.000 0.263 109 E C 0.879 177.437 176.600 -0.071 0.000 1.000 109 E CA 1.294 57.676 56.400 -0.030 0.000 0.914 109 E CB 0.420 30.111 29.700 -0.015 0.000 0.948 109 E HN 0.841 nan 8.360 nan 0.000 0.444 110 G N 1.813 110.567 108.800 -0.077 0.000 2.234 110 G HA2 -0.371 3.587 3.960 -0.003 0.000 0.235 110 G HA3 -0.371 3.587 3.960 -0.003 0.000 0.235 110 G C 1.253 176.066 174.900 -0.146 0.000 0.997 110 G CA 0.583 45.626 45.100 -0.095 0.000 0.623 110 G HN 0.711 nan 8.290 nan 0.000 0.514 111 A N 0.919 123.603 122.820 -0.225 0.000 1.881 111 A HA 0.137 4.455 4.320 -0.003 0.000 0.219 111 A C 2.921 180.364 177.584 -0.234 0.000 1.215 111 A CA 3.800 55.620 52.037 -0.362 0.000 0.648 111 A CB -1.210 17.430 19.000 -0.601 0.000 0.832 111 A HN 1.972 nan 8.150 nan 0.000 0.455 112 A N -0.855 121.869 122.820 -0.160 0.000 1.933 112 A HA -0.167 4.152 4.320 -0.003 0.000 0.218 112 A C 2.184 179.690 177.584 -0.131 0.000 1.175 112 A CA 2.295 54.258 52.037 -0.122 0.000 0.628 112 A CB -0.447 18.507 19.000 -0.078 0.000 0.814 112 A HN 0.525 nan 8.150 nan 0.000 0.444 113 R N -0.162 120.270 120.500 -0.114 0.000 2.081 113 R HA -0.026 4.312 4.340 -0.003 0.000 0.235 113 R C 1.980 178.216 176.300 -0.106 0.000 1.131 113 R CA 1.676 57.708 56.100 -0.114 0.000 0.960 113 R CB -0.804 29.447 30.300 -0.081 0.000 0.856 113 R HN 0.526 nan 8.270 nan 0.000 0.436 114 L N -0.221 120.953 121.223 -0.081 0.000 2.017 114 L HA -0.085 4.253 4.340 -0.003 0.000 0.208 114 L C 2.183 179.104 176.870 0.085 0.000 1.073 114 L CA 1.841 56.683 54.840 0.004 0.000 0.745 114 L CB -0.592 41.445 42.059 -0.035 0.000 0.894 114 L HN 0.328 nan 8.230 nan 0.000 0.432 115 A N -0.934 121.875 122.820 -0.019 0.000 1.917 115 A HA -0.291 4.027 4.320 -0.003 0.000 0.219 115 A C 2.275 179.849 177.584 -0.018 0.000 1.182 115 A CA 2.560 54.602 52.037 0.007 0.000 0.633 115 A CB -1.360 17.603 19.000 -0.063 0.000 0.819 115 A HN 0.517 nan 8.150 nan 0.000 0.448 116 T N 0.187 114.629 114.554 -0.187 0.000 2.721 116 T HA -0.188 4.160 4.350 -0.003 0.000 0.268 116 T C 1.483 176.062 174.700 -0.203 0.000 1.038 116 T CA 1.895 63.764 62.100 -0.384 0.000 1.145 116 T CB -0.386 68.160 68.868 -0.536 0.000 0.858 116 T HN 0.744 nan 8.240 nan 0.000 0.459 117 E N -0.712 119.377 120.200 -0.186 0.000 2.511 117 E HA 0.042 4.391 4.350 -0.003 0.000 0.196 117 E C 0.549 176.762 176.600 -0.644 0.000 1.066 117 E CA 0.471 56.638 56.400 -0.389 0.000 0.871 117 E CB 0.077 29.485 29.700 -0.487 0.000 0.863 117 E HN 0.570 nan 8.360 nan 0.000 0.520 118 F N -0.572 119.336 119.950 -0.070 0.000 2.798 118 F HA 0.091 4.616 4.527 -0.003 0.000 0.328 118 F C 1.698 177.471 175.800 -0.045 0.000 1.098 118 F CA -0.188 57.780 58.000 -0.054 0.000 1.172 118 F CB 0.892 39.856 39.000 -0.061 0.000 1.072 118 F HN -0.074 nan 8.300 nan 0.000 0.555 119 S N -0.857 114.896 115.700 0.088 0.000 2.577 119 S HA 0.475 4.943 4.470 -0.003 0.000 0.219 119 S C 1.508 176.140 174.600 0.054 0.000 0.962 119 S CA 0.297 58.538 58.200 0.068 0.000 0.921 119 S CB -0.523 62.718 63.200 0.067 0.000 0.789 119 S HN 0.526 nan 8.310 nan 0.000 0.497 120 G N 3.741 112.561 108.800 0.033 0.000 2.622 120 G HA2 -0.436 3.522 3.960 -0.003 0.000 0.307 120 G HA3 -0.436 3.522 3.960 -0.003 0.000 0.307 120 G C 0.310 175.227 174.900 0.028 0.000 1.226 120 G CA 0.448 45.559 45.100 0.018 0.000 0.997 120 G HN 0.977 nan 8.290 nan 0.000 0.551 121 N N -0.332 118.373 118.700 0.007 0.000 2.327 121 N HA 0.363 5.101 4.740 -0.003 0.000 0.231 121 N C -0.185 175.307 175.510 -0.030 0.000 1.130 121 N CA -0.214 52.823 53.050 -0.023 0.000 0.845 121 N CB 0.676 39.141 38.487 -0.036 0.000 1.073 121 N HN 0.427 nan 8.380 nan 0.000 0.496 122 V N 1.658 121.585 119.914 0.023 0.000 2.350 122 V HA 0.339 4.457 4.120 -0.003 0.000 0.276 122 V C -2.130 174.017 176.094 0.088 0.000 1.028 122 V CA -1.950 60.367 62.300 0.027 0.000 0.860 122 V CB 1.293 33.137 31.823 0.035 0.000 0.990 122 V HN 0.161 nan 8.190 nan 0.000 0.453 123 P HA 0.115 nan 4.420 nan 0.000 0.267 123 P C -0.666 176.736 177.300 0.169 0.000 1.205 123 P CA 0.262 63.393 63.100 0.053 0.000 0.765 123 P CB 0.836 32.499 31.700 -0.061 0.000 0.828 124 V N 4.746 124.872 119.914 0.352 0.000 2.555 124 V HA 0.576 4.695 4.120 -0.003 0.000 0.302 124 V C -1.323 174.825 176.094 0.090 0.000 1.038 124 V CA -0.840 61.526 62.300 0.109 0.000 0.887 124 V CB 1.245 33.056 31.823 -0.019 0.000 0.991 124 V HN 0.143 nan 8.190 nan 0.000 0.434 125 L N 5.322 126.550 121.223 0.009 0.000 2.319 125 L HA 0.518 4.856 4.340 -0.003 0.000 0.281 125 L C 0.145 177.012 176.870 -0.005 0.000 1.005 125 L CA -0.266 54.594 54.840 0.033 0.000 0.828 125 L CB 1.247 43.329 42.059 0.038 0.000 1.227 125 L HN 0.765 nan 8.230 nan 0.000 0.415 126 N N 2.334 121.065 118.700 0.051 0.000 2.427 126 N HA 0.189 4.927 4.740 -0.003 0.000 0.269 126 N C 0.535 176.109 175.510 0.107 0.000 1.235 126 N CA 0.252 53.326 53.050 0.039 0.000 0.934 126 N CB 1.351 39.874 38.487 0.059 0.000 1.121 126 N HN 0.722 nan 8.380 nan 0.000 0.480 127 A N 2.482 125.301 122.820 -0.002 0.000 2.379 127 A HA 0.504 4.822 4.320 -0.003 0.000 0.236 127 A C 0.681 178.208 177.584 -0.095 0.000 1.272 127 A CA 0.295 52.372 52.037 0.068 0.000 0.886 127 A CB -0.666 18.250 19.000 -0.140 0.000 0.962 127 A HN 0.860 nan 8.150 nan 0.000 0.504 128 G N 0.771 109.512 108.800 -0.099 0.000 2.873 128 G HA2 0.331 4.289 3.960 -0.003 0.000 0.507 128 G HA3 0.331 4.289 3.960 -0.003 0.000 0.507 128 G C -1.484 173.370 174.900 -0.077 0.000 1.440 128 G CA -0.241 44.744 45.100 -0.191 0.000 1.016 128 G HN 0.572 nan 8.290 nan 0.000 0.615 129 D N 1.956 122.340 120.400 -0.026 0.000 2.389 129 D HA 0.577 5.215 4.640 -0.003 0.000 0.256 129 D C 1.082 177.390 176.300 0.013 0.000 1.239 129 D CA 0.615 54.614 54.000 -0.003 0.000 0.925 129 D CB 0.774 41.560 40.800 -0.023 0.000 1.145 129 D HN 1.926 nan 8.370 nan 0.000 0.542 130 G N 3.062 111.877 108.800 0.025 0.000 2.596 130 G HA2 -0.339 3.619 3.960 -0.003 0.000 0.295 130 G HA3 -0.339 3.619 3.960 -0.003 0.000 0.295 130 G C 0.711 175.629 174.900 0.031 0.000 1.240 130 G CA 0.773 45.889 45.100 0.027 0.000 0.985 130 G HN 1.219 nan 8.290 nan 0.000 0.555 131 S N 0.569 116.297 115.700 0.046 0.000 2.622 131 S HA 0.285 4.754 4.470 -0.003 0.000 0.236 131 S C 1.096 175.755 174.600 0.099 0.000 0.956 131 S CA 0.921 59.166 58.200 0.076 0.000 0.971 131 S CB 0.408 63.672 63.200 0.107 0.000 0.782 131 S HN 0.848 nan 8.310 nan 0.000 0.468 132 N N 1.584 120.328 118.700 0.072 0.000 2.349 132 N HA 0.114 4.852 4.740 -0.003 0.000 0.216 132 N C 0.173 175.744 175.510 0.101 0.000 1.025 132 N CA 0.822 53.918 53.050 0.076 0.000 1.074 132 N CB 0.136 38.644 38.487 0.034 0.000 1.323 132 N HN 0.229 nan 8.380 nan 0.000 0.560 133 Q N -0.856 118.997 119.800 0.088 0.000 2.297 133 Q HA 0.274 4.612 4.340 -0.003 0.000 0.269 133 Q C -1.009 175.103 176.000 0.185 0.000 1.051 133 Q CA -0.386 55.492 55.803 0.125 0.000 0.869 133 Q CB 1.624 30.422 28.738 0.100 0.000 1.346 133 Q HN 0.600 nan 8.270 nan 0.000 0.457 134 H N 0.682 119.802 119.070 0.083 0.000 3.383 134 H HA 0.162 4.716 4.556 -0.003 0.000 0.204 134 H C -2.211 173.184 175.328 0.113 0.000 1.262 134 H CA -1.374 54.735 56.048 0.101 0.000 1.350 134 H CB 0.399 30.223 29.762 0.103 0.000 2.400 134 H HN 0.280 nan 8.280 nan 0.000 0.547 135 P HA -0.191 nan 4.420 nan 0.000 0.216 135 P C 1.497 178.850 177.300 0.088 0.000 1.153 135 P CA 2.224 65.401 63.100 0.129 0.000 0.858 135 P CB 0.048 31.831 31.700 0.138 0.000 0.789 136 T N -2.928 111.705 114.554 0.131 0.000 2.881 136 T HA -0.183 4.165 4.350 -0.003 0.000 0.270 136 T C 2.096 176.762 174.700 -0.055 0.000 1.068 136 T CA 1.314 63.456 62.100 0.071 0.000 1.131 136 T CB -0.784 68.177 68.868 0.154 0.000 0.871 136 T HN 0.040 nan 8.240 nan 0.000 0.479 137 Q N 1.480 121.117 119.800 -0.271 0.000 2.079 137 Q HA -0.031 4.307 4.340 -0.003 0.000 0.200 137 Q C 2.301 178.245 176.000 -0.094 0.000 0.974 137 Q CA 2.166 57.749 55.803 -0.366 0.000 0.840 137 Q CB -1.058 27.076 28.738 -1.005 0.000 0.898 137 Q HN 0.555 nan 8.270 nan 0.000 0.430 138 T N 0.976 115.498 114.554 -0.054 0.000 2.821 138 T HA -0.044 4.304 4.350 -0.003 0.000 0.267 138 T C 1.686 176.438 174.700 0.087 0.000 1.046 138 T CA 1.172 63.296 62.100 0.040 0.000 1.139 138 T CB -0.209 68.692 68.868 0.055 0.000 0.871 138 T HN 0.213 nan 8.240 nan 0.000 0.454 139 L N 0.906 122.176 121.223 0.078 0.000 2.046 139 L HA -0.100 4.238 4.340 -0.003 0.000 0.208 139 L C 2.444 179.398 176.870 0.141 0.000 1.077 139 L CA 1.165 56.071 54.840 0.109 0.000 0.747 139 L CB -0.669 41.437 42.059 0.077 0.000 0.896 139 L HN 0.340 nan 8.230 nan 0.000 0.432 140 L N -2.964 118.322 121.223 0.104 0.000 2.156 140 L HA -0.051 4.287 4.340 -0.003 0.000 0.208 140 L C 1.851 178.870 176.870 0.248 0.000 1.095 140 L CA 1.548 56.483 54.840 0.159 0.000 0.770 140 L CB -0.873 41.235 42.059 0.082 0.000 0.914 140 L HN 0.027 nan 8.230 nan 0.000 0.439 141 D N 0.719 121.244 120.400 0.207 0.000 2.097 141 D HA -0.123 4.515 4.640 -0.003 0.000 0.195 141 D C 2.352 178.782 176.300 0.216 0.000 0.989 141 D CA 1.755 55.906 54.000 0.252 0.000 0.827 141 D CB -0.234 40.721 40.800 0.258 0.000 0.966 141 D HN 0.405 nan 8.370 nan 0.000 0.456 142 L N -0.177 121.153 121.223 0.178 0.000 2.017 142 L HA -0.160 4.179 4.340 -0.003 0.000 0.208 142 L C 2.439 179.392 176.870 0.138 0.000 1.073 142 L CA 0.894 55.807 54.840 0.122 0.000 0.745 142 L CB -0.491 41.648 42.059 0.132 0.000 0.894 142 L HN -0.008 nan 8.230 nan 0.000 0.432 143 F N 0.877 120.873 119.950 0.077 0.000 2.065 143 F HA -0.313 4.213 4.527 -0.002 0.000 0.298 143 F C 2.533 178.390 175.800 0.095 0.000 1.112 143 F CA 2.311 60.361 58.000 0.083 0.000 1.212 143 F CB -0.355 38.712 39.000 0.111 0.000 0.975 143 F HN -0.038 nan 8.300 nan 0.000 0.476 144 T N 1.449 116.144 114.554 0.235 0.000 2.720 144 T HA -0.212 4.136 4.350 -0.003 0.000 0.268 144 T C 2.035 176.752 174.700 0.029 0.000 1.037 144 T CA 2.006 64.215 62.100 0.181 0.000 1.144 144 T CB -0.489 68.578 68.868 0.331 0.000 0.864 144 T HN 0.301 nan 8.240 nan 0.000 0.444 145 I N 0.879 121.467 120.570 0.030 0.000 2.252 145 I HA -0.179 3.989 4.170 -0.003 0.000 0.245 145 I C 2.874 178.910 176.117 -0.136 0.000 1.102 145 I CA 1.273 62.551 61.300 -0.038 0.000 1.385 145 I CB -0.421 37.574 38.000 -0.009 0.000 1.064 145 I HN 0.307 nan 8.210 nan 0.000 0.414 146 Q N 1.259 120.958 119.800 -0.168 0.000 2.119 146 Q HA -0.267 4.071 4.340 -0.003 0.000 0.201 146 Q C 2.092 177.941 176.000 -0.253 0.000 0.972 146 Q CA 1.699 57.377 55.803 -0.210 0.000 0.847 146 Q CB -0.047 28.572 28.738 -0.198 0.000 0.903 146 Q HN 0.550 nan 8.270 nan 0.000 0.433 147 E N -0.134 119.859 120.200 -0.344 0.000 2.110 147 E HA -0.168 4.181 4.350 -0.003 0.000 0.193 147 E C 1.717 178.162 176.600 -0.258 0.000 0.988 147 E CA 1.813 58.004 56.400 -0.348 0.000 0.804 147 E CB 0.019 29.445 29.700 -0.456 0.000 0.745 147 E HN 0.545 nan 8.360 nan 0.000 0.458 148 T N -2.169 112.213 114.554 -0.288 0.000 3.035 148 T HA 0.045 4.393 4.350 -0.003 0.000 0.259 148 T C 1.617 176.149 174.700 -0.281 0.000 1.078 148 T CA 0.175 62.046 62.100 -0.381 0.000 1.132 148 T CB 0.304 68.808 68.868 -0.607 0.000 0.900 148 T HN 0.030 nan 8.240 nan 0.000 0.480 149 Q N 0.476 120.145 119.800 -0.219 0.000 2.317 149 Q HA 0.333 4.672 4.340 -0.003 0.000 0.220 149 Q C 1.799 177.706 176.000 -0.155 0.000 0.873 149 Q CA 0.707 56.405 55.803 -0.176 0.000 0.936 149 Q CB 0.564 29.208 28.738 -0.157 0.000 1.105 149 Q HN 0.720 nan 8.270 nan 0.000 0.520 150 G N 2.575 111.279 108.800 -0.160 0.000 2.184 150 G HA2 -0.332 3.626 3.960 -0.003 0.000 0.264 150 G HA3 -0.332 3.626 3.960 -0.003 0.000 0.264 150 G C 0.246 175.075 174.900 -0.119 0.000 0.975 150 G CA 0.821 45.842 45.100 -0.132 0.000 0.642 150 G HN 0.450 nan 8.290 nan 0.000 0.536 151 R N -2.385 118.032 120.500 -0.139 0.000 2.752 151 R HA 0.670 5.008 4.340 -0.003 0.000 0.277 151 R C -0.395 175.781 176.300 -0.206 0.000 1.024 151 R CA -0.963 55.055 56.100 -0.138 0.000 0.866 151 R CB 0.112 30.351 30.300 -0.102 0.000 1.278 151 R HN 0.223 nan 8.270 nan 0.000 0.473 152 L N 0.146 121.203 121.223 -0.277 0.000 3.184 152 L HA 0.337 4.675 4.340 -0.003 0.000 0.283 152 L C -0.936 175.728 176.870 -0.343 0.000 1.218 152 L CA -0.319 54.224 54.840 -0.496 0.000 1.028 152 L CB 0.504 41.863 42.059 -1.168 0.000 1.400 152 L HN 0.679 nan 8.230 nan 0.000 0.591 153 D N -2.135 118.186 120.400 -0.132 0.000 2.490 153 D HA 0.231 4.870 4.640 -0.003 0.000 0.232 153 D C -0.196 176.073 176.300 -0.051 0.000 1.053 153 D CA -0.954 53.038 54.000 -0.014 0.000 0.914 153 D CB 0.551 41.397 40.800 0.077 0.000 1.431 153 D HN 0.040 nan 8.370 nan 0.000 0.483 154 N N -0.947 117.734 118.700 -0.032 0.000 2.714 154 N HA -0.179 4.559 4.740 -0.003 0.000 0.253 154 N C -0.913 174.530 175.510 -0.113 0.000 1.024 154 N CA 0.165 53.184 53.050 -0.053 0.000 0.726 154 N CB -1.177 37.279 38.487 -0.051 0.000 0.908 154 N HN 0.381 nan 8.380 nan 0.000 0.542 155 L N 0.141 121.298 121.223 -0.110 0.000 2.333 155 L HA 0.436 4.774 4.340 -0.003 0.000 0.269 155 L C 0.302 177.166 176.870 -0.011 0.000 1.010 155 L CA -0.813 53.947 54.840 -0.133 0.000 0.818 155 L CB 1.439 43.418 42.059 -0.133 0.000 1.306 155 L HN 0.256 nan 8.230 nan 0.000 0.430 156 H N 1.426 120.461 119.070 -0.058 0.000 2.597 156 H HA 0.440 4.994 4.556 -0.004 0.000 0.303 156 H C -1.024 174.336 175.328 0.052 0.000 1.057 156 H CA -0.770 55.313 56.048 0.058 0.000 1.261 156 H CB 1.565 31.401 29.762 0.124 0.000 1.397 156 H HN 0.145 nan 8.280 nan 0.000 0.461 157 V N 2.891 122.899 119.914 0.157 0.000 2.487 157 V HA 0.521 4.640 4.120 -0.003 0.000 0.298 157 V C -0.130 176.164 176.094 0.333 0.000 1.028 157 V CA -0.752 61.644 62.300 0.160 0.000 0.860 157 V CB 1.496 33.350 31.823 0.051 0.000 0.991 157 V HN 0.851 nan 8.190 nan 0.000 0.427 158 A N 6.274 129.268 122.820 0.289 0.000 2.324 158 A HA 0.964 5.282 4.320 -0.003 0.000 0.330 158 A C -0.600 177.194 177.584 0.349 0.000 1.165 158 A CA -0.606 51.622 52.037 0.318 0.000 0.813 158 A CB 1.171 20.257 19.000 0.143 0.000 1.197 158 A HN 0.814 nan 8.150 nan 0.000 0.484 159 M N 2.500 122.349 119.600 0.414 0.000 2.259 159 M HA 0.482 4.960 4.480 -0.003 0.000 0.304 159 M C -1.227 175.281 176.300 0.347 0.000 1.019 159 M CA -0.513 55.026 55.300 0.398 0.000 0.922 159 M CB 2.219 35.054 32.600 0.391 0.000 1.600 159 M HN 0.397 nan 8.290 nan 0.000 0.433 160 V N 1.659 121.736 119.914 0.272 0.000 2.864 160 V HA 1.011 5.129 4.120 -0.003 0.000 0.314 160 V C 0.430 176.619 176.094 0.158 0.000 1.073 160 V CA -0.047 62.402 62.300 0.248 0.000 0.956 160 V CB 1.504 33.481 31.823 0.256 0.000 1.023 160 V HN 1.122 nan 8.190 nan 0.000 0.435 161 G N 2.881 111.750 108.800 0.114 0.000 2.408 161 G HA2 -0.139 3.819 3.960 -0.003 0.000 0.204 161 G HA3 -0.139 3.819 3.960 -0.003 0.000 0.204 161 G C -0.556 174.301 174.900 -0.073 0.000 1.186 161 G CA 0.024 45.122 45.100 -0.004 0.000 1.139 161 G HN 0.816 nan 8.290 nan 0.000 0.563 162 D N 1.786 122.165 120.400 -0.035 0.000 2.545 162 D HA 0.363 5.001 4.640 -0.003 0.000 0.227 162 D C 1.909 178.184 176.300 -0.042 0.000 1.150 162 D CA -0.018 53.970 54.000 -0.019 0.000 1.046 162 D CB -0.472 40.355 40.800 0.046 0.000 1.098 162 D HN 0.417 nan 8.370 nan 0.000 0.502 163 L N 2.038 123.212 121.223 -0.081 0.000 2.313 163 L HA -0.012 4.326 4.340 -0.003 0.000 0.214 163 L C 2.364 179.190 176.870 -0.074 0.000 1.119 163 L CA 0.426 55.202 54.840 -0.107 0.000 0.809 163 L CB -0.159 41.803 42.059 -0.162 0.000 0.933 163 L HN 0.263 nan 8.230 nan 0.000 0.449 164 K N 0.244 120.547 120.400 -0.162 0.000 2.057 164 K HA -0.173 4.145 4.320 -0.003 0.000 0.206 164 K C 1.659 178.100 176.600 -0.266 0.000 1.050 164 K CA 1.666 57.771 56.287 -0.303 0.000 0.935 164 K CB 0.022 32.173 32.500 -0.581 0.000 0.715 164 K HN 0.204 nan 8.250 nan 0.000 0.439 165 Y N -0.436 119.882 120.300 0.030 0.000 2.462 165 Y HA 0.290 4.838 4.550 -0.003 0.000 0.253 165 Y C 1.002 176.790 175.900 -0.186 0.000 1.095 165 Y CA -0.170 57.929 58.100 -0.001 0.000 1.283 165 Y CB 0.252 38.705 38.460 -0.010 0.000 1.138 165 Y HN -0.008 nan 8.280 nan 0.000 0.522 166 G N 2.022 110.709 108.800 -0.187 0.000 2.298 166 G HA2 0.110 4.068 3.960 -0.003 0.000 0.263 166 G HA3 0.110 4.068 3.960 -0.003 0.000 0.263 166 G C 1.056 175.580 174.900 -0.627 0.000 1.229 166 G CA -0.370 44.562 45.100 -0.280 0.000 0.976 166 G HN 0.508 nan 8.290 nan 0.000 0.459 167 R N 1.105 121.445 120.500 -0.268 0.000 2.119 167 R HA -0.086 4.253 4.340 -0.003 0.000 0.222 167 R C 2.161 178.439 176.300 -0.036 0.000 1.088 167 R CA 1.647 57.661 56.100 -0.143 0.000 0.984 167 R CB -0.777 29.550 30.300 0.046 0.000 0.884 167 R HN 0.518 nan 8.270 nan 0.000 0.447 168 T N 0.065 114.632 114.554 0.022 0.000 2.777 168 T HA -0.090 4.258 4.350 -0.003 0.000 0.266 168 T C 2.162 176.847 174.700 -0.026 0.000 1.040 168 T CA 1.314 63.455 62.100 0.068 0.000 1.141 168 T CB -0.603 68.367 68.868 0.170 0.000 0.868 168 T HN 0.213 nan 8.240 nan 0.000 0.444 169 V N -0.282 119.585 119.914 -0.079 0.000 2.453 169 V HA -0.091 4.027 4.120 -0.003 0.000 0.247 169 V C 2.406 178.458 176.094 -0.071 0.000 1.048 169 V CA 1.616 63.838 62.300 -0.129 0.000 1.049 169 V CB -1.538 30.232 31.823 -0.088 0.000 0.672 169 V HN 0.612 nan 8.190 nan 0.000 0.457 170 H N 0.415 119.419 119.070 -0.111 0.000 2.353 170 H HA -0.113 4.441 4.556 -0.003 0.000 0.300 170 H C 2.739 178.018 175.328 -0.082 0.000 1.090 170 H CA 1.479 57.446 56.048 -0.135 0.000 1.327 170 H CB 0.039 29.773 29.762 -0.046 0.000 1.383 170 H HN 0.518 nan 8.280 nan 0.000 0.508 171 S N 0.495 116.254 115.700 0.100 0.000 2.368 171 S HA -0.119 4.349 4.470 -0.003 0.000 0.224 171 S C 2.109 176.732 174.600 0.037 0.000 1.029 171 S CA 0.788 59.032 58.200 0.074 0.000 0.988 171 S CB -0.261 62.990 63.200 0.086 0.000 0.838 171 S HN 0.237 nan 8.310 nan 0.000 0.462 172 L N 1.631 122.845 121.223 -0.015 0.000 2.083 172 L HA -0.027 4.312 4.340 -0.003 0.000 0.209 172 L C 2.324 179.210 176.870 0.027 0.000 1.083 172 L CA 2.205 57.028 54.840 -0.029 0.000 0.752 172 L CB -1.363 40.572 42.059 -0.207 0.000 0.899 172 L HN 0.268 nan 8.230 nan 0.000 0.433 173 T N -0.819 113.705 114.554 -0.050 0.000 2.708 173 T HA -0.166 4.183 4.350 -0.003 0.000 0.266 173 T C 1.843 176.504 174.700 -0.064 0.000 1.037 173 T CA 1.378 63.380 62.100 -0.164 0.000 1.146 173 T CB -0.149 68.500 68.868 -0.365 0.000 0.865 173 T HN 0.368 nan 8.240 nan 0.000 0.435 174 Q N 0.793 120.577 119.800 -0.027 0.000 2.061 174 Q HA -0.034 4.304 4.340 -0.003 0.000 0.204 174 Q C 2.748 178.809 176.000 0.102 0.000 0.984 174 Q CA 1.721 57.540 55.803 0.026 0.000 0.846 174 Q CB -0.835 27.926 28.738 0.038 0.000 0.902 174 Q HN 0.567 nan 8.270 nan 0.000 0.421 175 A N 0.974 123.872 122.820 0.130 0.000 1.865 175 A HA -0.165 4.153 4.320 -0.003 0.000 0.217 175 A C 2.280 180.063 177.584 0.332 0.000 1.191 175 A CA 1.370 53.528 52.037 0.201 0.000 0.623 175 A CB -0.914 18.200 19.000 0.190 0.000 0.826 175 A HN 0.341 nan 8.150 nan 0.000 0.444 176 L N -0.761 120.666 121.223 0.339 0.000 2.191 176 L HA -0.170 4.168 4.340 -0.003 0.000 0.212 176 L C 2.687 179.843 176.870 0.477 0.000 1.103 176 L CA 0.809 55.911 54.840 0.437 0.000 0.769 176 L CB -0.394 41.935 42.059 0.450 0.000 0.908 176 L HN 0.450 nan 8.230 nan 0.000 0.438 177 A N -0.672 122.375 122.820 0.378 0.000 2.255 177 A HA -0.076 4.242 4.320 -0.003 0.000 0.206 177 A C 1.978 179.674 177.584 0.186 0.000 1.193 177 A CA 0.737 52.950 52.037 0.292 0.000 0.794 177 A CB -0.294 18.812 19.000 0.178 0.000 0.794 177 A HN 0.334 nan 8.150 nan 0.000 0.481 178 K N -1.492 119.013 120.400 0.174 0.000 2.354 178 K HA 0.229 4.547 4.320 -0.003 0.000 0.194 178 K C -0.556 175.947 176.600 -0.163 0.000 1.045 178 K CA 0.034 56.303 56.287 -0.030 0.000 1.026 178 K CB 0.283 32.701 32.500 -0.137 0.000 0.866 178 K HN 0.478 nan 8.250 nan 0.000 0.530 179 F N 1.325 121.322 119.950 0.078 0.000 2.410 179 F HA 0.194 4.719 4.527 -0.003 0.000 0.324 179 F C 0.654 176.486 175.800 0.054 0.000 1.093 179 F CA -0.837 57.197 58.000 0.057 0.000 1.028 179 F CB 0.672 39.702 39.000 0.050 0.000 1.309 179 F HN -0.184 nan 8.300 nan 0.000 0.499 180 D N -0.798 119.746 120.400 0.241 0.000 2.272 180 D HA 0.397 5.035 4.640 -0.003 0.000 0.247 180 D C 0.843 177.200 176.300 0.094 0.000 0.990 180 D CA 0.346 54.426 54.000 0.134 0.000 0.931 180 D CB 1.447 42.301 40.800 0.091 0.000 1.195 180 D HN 0.716 nan 8.370 nan 0.000 0.477 181 G N 1.098 109.936 108.800 0.064 0.000 2.175 181 G HA2 -0.285 3.673 3.960 -0.003 0.000 0.265 181 G HA3 -0.285 3.673 3.960 -0.003 0.000 0.265 181 G C 0.211 175.111 174.900 0.001 0.000 0.979 181 G CA -0.062 45.057 45.100 0.032 0.000 0.663 181 G HN 0.474 nan 8.290 nan 0.000 0.533 182 N N 0.238 118.926 118.700 -0.019 0.000 2.520 182 N HA 0.446 5.184 4.740 -0.003 0.000 0.273 182 N C 0.449 175.805 175.510 -0.256 0.000 1.155 182 N CA 0.183 53.129 53.050 -0.174 0.000 0.967 182 N CB 1.121 39.450 38.487 -0.264 0.000 1.092 182 N HN 0.784 nan 8.380 nan 0.000 0.457 183 R N 1.468 121.761 120.500 -0.345 0.000 2.561 183 R HA 0.472 4.810 4.340 -0.003 0.000 0.297 183 R C -1.461 174.493 176.300 -0.575 0.000 0.969 183 R CA -0.514 55.377 56.100 -0.348 0.000 0.879 183 R CB 0.536 30.678 30.300 -0.263 0.000 1.178 183 R HN 0.226 nan 8.270 nan 0.000 0.445 184 F N 2.931 122.692 119.950 -0.316 0.000 2.458 184 F HA 0.464 4.990 4.527 -0.002 0.000 0.330 184 F C -0.653 174.693 175.800 -0.758 0.000 1.082 184 F CA -0.703 57.030 58.000 -0.445 0.000 0.995 184 F CB 1.413 40.086 39.000 -0.544 0.000 1.170 184 F HN 0.385 nan 8.300 nan 0.000 0.478 185 Y N 1.901 122.100 120.300 -0.168 0.000 2.332 185 Y HA 0.472 5.020 4.550 -0.004 0.000 0.326 185 Y C -1.155 174.767 175.900 0.037 0.000 0.978 185 Y CA -1.212 56.883 58.100 -0.008 0.000 1.205 185 Y CB 0.808 39.336 38.460 0.114 0.000 1.131 185 Y HN 0.286 nan 8.280 nan 0.000 0.462 186 F N 4.397 124.590 119.950 0.404 0.000 2.385 186 F HA 0.507 5.033 4.527 -0.002 0.000 0.360 186 F C -0.464 175.500 175.800 0.273 0.000 1.122 186 F CA -1.591 56.564 58.000 0.258 0.000 1.090 186 F CB 0.611 39.673 39.000 0.105 0.000 1.150 186 F HN 0.236 nan 8.300 nan 0.000 0.472 187 I N 3.708 124.561 120.570 0.471 0.000 2.359 187 I HA 0.679 4.847 4.170 -0.003 0.000 0.284 187 I C -0.105 176.288 176.117 0.460 0.000 1.018 187 I CA -0.263 61.312 61.300 0.459 0.000 1.173 187 I CB 0.907 39.149 38.000 0.402 0.000 1.326 187 I HN 0.659 nan 8.210 nan 0.000 0.462 188 A N 6.621 129.674 122.820 0.388 0.000 2.606 188 A HA 0.922 5.240 4.320 -0.003 0.000 0.293 188 A C -2.988 174.479 177.584 -0.194 0.000 1.082 188 A CA -1.568 50.435 52.037 -0.056 0.000 0.685 188 A CB 1.284 20.245 19.000 -0.064 0.000 1.284 188 A HN 0.349 nan 8.150 nan 0.000 0.408 189 P HA 0.157 nan 4.420 nan 0.000 0.269 189 P C -0.108 177.158 177.300 -0.057 0.000 1.215 189 P CA 0.000 62.926 63.100 -0.290 0.000 0.780 189 P CB 0.580 32.069 31.700 -0.350 0.000 0.898 190 D N 1.869 122.296 120.400 0.045 0.000 2.149 190 D HA -0.208 4.430 4.640 -0.003 0.000 0.194 190 D C 1.834 178.132 176.300 -0.003 0.000 1.001 190 D CA 2.028 56.050 54.000 0.036 0.000 0.849 190 D CB -0.689 40.145 40.800 0.057 0.000 0.939 190 D HN 0.393 nan 8.370 nan 0.000 0.449 191 A N -0.071 122.747 122.820 -0.002 0.000 2.067 191 A HA -0.019 4.299 4.320 -0.003 0.000 0.219 191 A C 1.673 179.233 177.584 -0.040 0.000 1.158 191 A CA 0.633 52.667 52.037 -0.004 0.000 0.661 191 A CB -0.223 18.795 19.000 0.029 0.000 0.801 191 A HN 0.253 nan 8.150 nan 0.000 0.452 192 L N -0.064 121.113 121.223 -0.077 0.000 3.141 192 L HA 0.417 4.755 4.340 -0.003 0.000 0.263 192 L C 0.539 177.319 176.870 -0.150 0.000 1.312 192 L CA -0.553 54.214 54.840 -0.121 0.000 1.012 192 L CB 0.314 42.318 42.059 -0.092 0.000 1.408 192 L HN 0.274 nan 8.230 nan 0.000 0.559 193 A N 0.523 123.258 122.820 -0.141 0.000 2.332 193 A HA 0.446 4.764 4.320 -0.003 0.000 0.258 193 A C 0.125 177.566 177.584 -0.238 0.000 1.087 193 A CA -0.447 51.504 52.037 -0.144 0.000 0.802 193 A CB 0.427 19.367 19.000 -0.100 0.000 1.042 193 A HN 0.352 nan 8.150 nan 0.000 0.489 194 M N 3.291 122.696 119.600 -0.326 0.000 2.260 194 M HA 0.191 4.669 4.480 -0.003 0.000 0.348 194 M C -1.882 174.116 176.300 -0.503 0.000 1.342 194 M CA -1.607 53.381 55.300 -0.520 0.000 1.040 194 M CB -0.000 32.025 32.600 -0.958 0.000 1.810 194 M HN 0.474 nan 8.290 nan 0.000 0.453 195 P HA -0.045 nan 4.420 nan 0.000 0.267 195 P C -0.503 176.473 177.300 -0.540 0.000 1.200 195 P CA 0.031 62.838 63.100 -0.487 0.000 0.772 195 P CB 0.610 31.998 31.700 -0.520 0.000 0.855 196 Q N 3.385 123.002 119.800 -0.305 0.000 2.061 196 Q HA -0.233 4.105 4.340 -0.003 0.000 0.204 196 Q C 2.120 177.971 176.000 -0.249 0.000 0.984 196 Q CA 2.174 57.833 55.803 -0.241 0.000 0.846 196 Q CB -1.404 27.275 28.738 -0.098 0.000 0.902 196 Q HN 0.645 nan 8.270 nan 0.000 0.421 197 Y N -1.544 118.628 120.300 -0.212 0.000 2.298 197 Y HA -0.147 4.401 4.550 -0.003 0.000 0.287 197 Y C 1.527 177.291 175.900 -0.226 0.000 1.164 197 Y CA 0.864 58.852 58.100 -0.187 0.000 1.229 197 Y CB -0.363 37.994 38.460 -0.171 0.000 0.977 197 Y HN 0.100 nan 8.280 nan 0.000 0.538 198 I N 0.643 120.650 120.570 -0.939 0.000 2.333 198 I HA -0.174 3.994 4.170 -0.003 0.000 0.246 198 I C 2.395 178.185 176.117 -0.545 0.000 1.106 198 I CA 0.930 61.757 61.300 -0.790 0.000 1.411 198 I CB -0.964 36.439 38.000 -0.994 0.000 1.082 198 I HN 0.388 nan 8.210 nan 0.000 0.420 199 L N 0.441 121.301 121.223 -0.605 0.000 2.079 199 L HA -0.238 4.100 4.340 -0.003 0.000 0.210 199 L C 2.181 178.926 176.870 -0.209 0.000 1.081 199 L CA 1.264 55.724 54.840 -0.632 0.000 0.752 199 L CB -0.641 40.986 42.059 -0.720 0.000 0.896 199 L HN 0.233 nan 8.230 nan 0.000 0.433 200 D N -0.335 119.990 120.400 -0.124 0.000 2.097 200 D HA -0.198 4.440 4.640 -0.003 0.000 0.197 200 D C 2.172 178.479 176.300 0.012 0.000 0.984 200 D CA 0.979 54.980 54.000 0.001 0.000 0.826 200 D CB -0.206 40.596 40.800 0.004 0.000 0.973 200 D HN 0.164 nan 8.370 nan 0.000 0.460 201 M N 0.816 120.393 119.600 -0.038 0.000 2.106 201 M HA -0.165 4.313 4.480 -0.003 0.000 0.259 201 M C 1.985 178.297 176.300 0.019 0.000 1.068 201 M CA 1.283 56.574 55.300 -0.014 0.000 1.100 201 M CB -0.588 31.982 32.600 -0.050 0.000 1.351 201 M HN 0.016 nan 8.290 nan 0.000 0.404 202 L N -0.433 120.795 121.223 0.007 0.000 2.141 202 L HA -0.212 4.126 4.340 -0.003 0.000 0.209 202 L C 2.054 179.058 176.870 0.224 0.000 1.094 202 L CA 0.943 55.859 54.840 0.128 0.000 0.763 202 L CB -0.832 41.316 42.059 0.149 0.000 0.908 202 L HN 0.245 nan 8.230 nan 0.000 0.437 203 D N 0.209 120.744 120.400 0.226 0.000 2.091 203 D HA -0.151 4.487 4.640 -0.003 0.000 0.199 203 D C 2.042 178.411 176.300 0.116 0.000 0.980 203 D CA 1.011 55.132 54.000 0.203 0.000 0.831 203 D CB -0.079 40.844 40.800 0.206 0.000 0.987 203 D HN 0.336 nan 8.370 nan 0.000 0.460 204 E N 0.660 120.912 120.200 0.088 0.000 2.187 204 E HA -0.185 4.163 4.350 -0.003 0.000 0.199 204 E C 1.410 178.046 176.600 0.061 0.000 1.004 204 E CA 0.898 57.335 56.400 0.061 0.000 0.813 204 E CB -0.035 29.693 29.700 0.047 0.000 0.736 204 E HN 0.273 nan 8.360 nan 0.000 0.468 205 K N -0.298 120.149 120.400 0.078 0.000 2.417 205 K HA 0.100 4.418 4.320 -0.003 0.000 0.196 205 K C 0.657 177.307 176.600 0.084 0.000 1.023 205 K CA 0.373 56.706 56.287 0.077 0.000 1.122 205 K CB 0.747 33.301 32.500 0.090 0.000 0.850 205 K HN 0.168 nan 8.250 nan 0.000 0.521 206 G N 2.555 111.406 108.800 0.086 0.000 2.366 206 G HA2 -0.263 3.696 3.960 -0.003 0.000 0.299 206 G HA3 -0.263 3.696 3.960 -0.003 0.000 0.299 206 G C -0.081 174.870 174.900 0.086 0.000 1.020 206 G CA 0.098 45.240 45.100 0.070 0.000 1.026 206 G HN 0.296 nan 8.290 nan 0.000 0.512 207 I N 0.627 121.285 120.570 0.148 0.000 2.359 207 I HA 0.542 4.710 4.170 -0.003 0.000 0.294 207 I C 0.896 177.130 176.117 0.194 0.000 0.987 207 I CA -0.724 60.691 61.300 0.191 0.000 1.225 207 I CB 1.767 39.948 38.000 0.300 0.000 1.366 207 I HN 0.322 nan 8.210 nan 0.000 0.466 208 A N 8.689 131.555 122.820 0.076 0.000 2.409 208 A HA 0.450 4.768 4.320 -0.003 0.000 0.267 208 A C -0.731 176.856 177.584 0.003 0.000 1.127 208 A CA -0.234 51.764 52.037 -0.065 0.000 0.795 208 A CB 0.181 19.099 19.000 -0.136 0.000 1.061 208 A HN 0.839 nan 8.150 nan 0.000 0.502 209 W N 1.375 122.610 121.300 -0.110 0.000 3.107 209 W HA 0.692 5.350 4.660 -0.002 0.000 0.331 209 W C -0.825 175.563 176.519 -0.219 0.000 1.204 209 W CA -0.379 56.835 57.345 -0.219 0.000 1.184 209 W CB 1.035 30.429 29.460 -0.110 0.000 1.421 209 W HN 1.088 nan 8.180 nan 0.000 0.544 210 S N 1.452 117.160 115.700 0.015 0.000 2.579 210 S HA 0.757 5.226 4.470 -0.003 0.000 0.272 210 S C -1.337 173.232 174.600 -0.051 0.000 1.141 210 S CA -0.981 57.185 58.200 -0.057 0.000 0.843 210 S CB 2.066 65.155 63.200 -0.185 0.000 1.122 210 S HN 0.534 nan 8.310 nan 0.000 0.468 211 L N 2.522 123.663 121.223 -0.136 0.000 2.343 211 L HA 0.655 4.993 4.340 -0.003 0.000 0.275 211 L C -0.289 176.235 176.870 -0.577 0.000 1.056 211 L CA -0.695 54.081 54.840 -0.107 0.000 0.804 211 L CB 0.912 43.041 42.059 0.117 0.000 1.203 211 L HN 0.706 nan 8.230 nan 0.000 0.440 212 H N 0.112 119.316 119.070 0.224 0.000 2.954 212 H HA 0.130 4.684 4.556 -0.003 0.000 0.361 212 H C -0.006 175.422 175.328 0.168 0.000 1.122 212 H CA -0.500 55.647 56.048 0.165 0.000 1.217 212 H CB 2.158 32.011 29.762 0.152 0.000 1.776 212 H HN 0.634 nan 8.280 nan 0.000 0.533 213 S N 1.003 116.827 115.700 0.207 0.000 2.562 213 S HA 0.047 4.515 4.470 -0.003 0.000 0.221 213 S C 0.667 175.233 174.600 -0.057 0.000 0.975 213 S CA 0.221 58.502 58.200 0.136 0.000 0.918 213 S CB 0.050 63.307 63.200 0.095 0.000 0.772 213 S HN 0.572 nan 8.310 nan 0.000 0.531 214 S N -0.532 115.153 115.700 -0.025 0.000 2.556 214 S HA 0.618 5.086 4.470 -0.003 0.000 0.271 214 S C 0.449 175.012 174.600 -0.063 0.000 1.135 214 S CA -0.968 57.142 58.200 -0.150 0.000 0.858 214 S CB 0.702 63.822 63.200 -0.135 0.000 1.114 214 S HN 0.091 nan 8.310 nan 0.000 0.468 215 I N 1.166 121.684 120.570 -0.087 0.000 2.202 215 I HA -0.113 4.055 4.170 -0.003 0.000 0.242 215 I C 2.730 178.802 176.117 -0.076 0.000 1.091 215 I CA 1.463 62.737 61.300 -0.043 0.000 1.368 215 I CB -0.270 37.717 38.000 -0.022 0.000 1.058 215 I HN 0.903 nan 8.210 nan 0.000 0.410 216 E N 0.910 121.069 120.200 -0.068 0.000 2.267 216 E HA -0.301 4.047 4.350 -0.003 0.000 0.197 216 E C 1.994 178.544 176.600 -0.082 0.000 0.998 216 E CA 1.114 57.480 56.400 -0.057 0.000 0.830 216 E CB 0.015 29.704 29.700 -0.018 0.000 0.751 216 E HN 0.455 nan 8.360 nan 0.000 0.491 217 E N -0.464 119.682 120.200 -0.089 0.000 2.347 217 E HA -0.108 4.240 4.350 -0.003 0.000 0.196 217 E C 1.534 178.003 176.600 -0.219 0.000 1.008 217 E CA 0.741 57.077 56.400 -0.107 0.000 0.852 217 E CB 0.482 30.155 29.700 -0.046 0.000 0.783 217 E HN 0.183 nan 8.360 nan 0.000 0.505 218 V N -0.225 119.523 119.914 -0.277 0.000 3.548 218 V HA 0.042 4.160 4.120 -0.003 0.000 0.279 218 V C 1.514 177.383 176.094 -0.375 0.000 1.446 218 V CA 0.503 62.536 62.300 -0.444 0.000 1.023 218 V CB 0.329 31.768 31.823 -0.639 0.000 0.820 218 V HN 0.246 nan 8.190 nan 0.000 0.438 219 M N 2.231 121.675 119.600 -0.258 0.000 2.270 219 M HA -0.259 4.219 4.480 -0.003 0.000 0.254 219 M C 2.050 178.206 176.300 -0.239 0.000 1.072 219 M CA 3.031 58.191 55.300 -0.233 0.000 1.077 219 M CB -1.059 31.413 32.600 -0.214 0.000 1.288 219 M HN 0.415 nan 8.290 nan 0.000 0.424 220 A N -0.536 122.151 122.820 -0.222 0.000 2.032 220 A HA -0.221 4.097 4.320 -0.003 0.000 0.221 220 A C 1.915 179.414 177.584 -0.142 0.000 1.165 220 A CA 2.184 54.115 52.037 -0.177 0.000 0.645 220 A CB -1.027 17.886 19.000 -0.144 0.000 0.807 220 A HN 0.840 nan 8.150 nan 0.000 0.453 221 E N -0.237 119.858 120.200 -0.175 0.000 2.562 221 E HA 0.199 4.547 4.350 -0.003 0.000 0.214 221 E C 0.288 176.877 176.600 -0.018 0.000 0.979 221 E CA 0.274 56.635 56.400 -0.066 0.000 1.002 221 E CB -0.519 29.158 29.700 -0.038 0.000 1.048 221 E HN 0.427 nan 8.360 nan 0.000 0.488 222 V N 0.070 119.880 119.914 -0.175 0.000 2.811 222 V HA 0.142 4.260 4.120 -0.003 0.000 0.302 222 V C 0.341 176.405 176.094 -0.050 0.000 1.063 222 V CA -0.155 62.079 62.300 -0.109 0.000 1.088 222 V CB 1.455 33.173 31.823 -0.174 0.000 0.982 222 V HN -0.043 nan 8.190 nan 0.000 0.485 223 D N 2.165 122.559 120.400 -0.009 0.000 2.380 223 D HA 0.261 4.899 4.640 -0.003 0.000 0.212 223 D C 0.224 176.508 176.300 -0.026 0.000 1.021 223 D CA 0.790 54.761 54.000 -0.048 0.000 0.884 223 D CB 0.829 41.581 40.800 -0.079 0.000 1.001 223 D HN 0.425 nan 8.370 nan 0.000 0.506 224 I N 1.968 122.551 120.570 0.021 0.000 2.468 224 I HA 0.186 4.354 4.170 -0.003 0.000 0.285 224 I C -0.822 175.362 176.117 0.112 0.000 1.039 224 I CA -0.816 60.528 61.300 0.074 0.000 1.074 224 I CB 2.228 40.297 38.000 0.115 0.000 1.228 224 I HN -0.173 nan 8.210 nan 0.000 0.436 225 L N 8.486 129.770 121.223 0.102 0.000 2.287 225 L HA 0.354 4.692 4.340 -0.003 0.000 0.280 225 L C -1.118 175.854 176.870 0.169 0.000 1.055 225 L CA -0.334 54.573 54.840 0.111 0.000 0.863 225 L CB 0.405 42.490 42.059 0.044 0.000 1.245 225 L HN 0.386 nan 8.230 nan 0.000 0.432 226 Y N 5.955 126.317 120.300 0.104 0.000 2.477 226 Y HA 0.456 5.004 4.550 -0.003 0.000 0.349 226 Y C -0.226 175.698 175.900 0.039 0.000 0.977 226 Y CA -0.518 57.638 58.100 0.093 0.000 1.214 226 Y CB 0.489 39.022 38.460 0.122 0.000 1.124 226 Y HN 0.462 nan 8.280 nan 0.000 0.521 227 M N 5.022 124.513 119.600 -0.180 0.000 2.277 227 M HA 0.349 4.828 4.480 -0.003 0.000 0.350 227 M C 0.084 175.987 176.300 -0.661 0.000 1.180 227 M CA -0.227 54.935 55.300 -0.231 0.000 1.103 227 M CB 1.271 33.786 32.600 -0.141 0.000 1.577 227 M HN 0.684 nan 8.290 nan 0.000 0.459 228 T N -0.136 114.161 114.554 -0.428 0.000 2.883 228 T HA 0.675 5.023 4.350 -0.003 0.000 0.296 228 T C -0.362 174.243 174.700 -0.159 0.000 1.117 228 T CA -1.219 60.607 62.100 -0.456 0.000 1.006 228 T CB 2.204 71.021 68.868 -0.085 0.000 1.191 228 T HN 0.768 nan 8.240 nan 0.000 0.508 229 R N 1.315 121.829 120.500 0.024 0.000 2.298 229 R HA 0.440 4.778 4.340 -0.003 0.000 0.310 229 R C -0.867 175.469 176.300 0.060 0.000 1.068 229 R CA -0.581 55.589 56.100 0.117 0.000 0.957 229 R CB 0.407 30.797 30.300 0.150 0.000 1.003 229 R HN 0.485 nan 8.270 nan 0.000 0.454 230 V N 5.311 125.270 119.914 0.075 0.000 2.400 230 V HA -0.049 4.069 4.120 -0.003 0.000 0.263 230 V C 0.607 176.688 176.094 -0.023 0.000 1.026 230 V CA 0.183 62.510 62.300 0.044 0.000 1.077 230 V CB 0.370 32.287 31.823 0.157 0.000 1.054 230 V HN 0.707 nan 8.190 nan 0.000 0.477 231 Q N 5.235 125.020 119.800 -0.025 0.000 2.442 231 Q HA 0.007 4.345 4.340 -0.003 0.000 0.244 231 Q C 1.308 177.228 176.000 -0.133 0.000 1.302 231 Q CA 0.280 56.046 55.803 -0.062 0.000 0.889 231 Q CB -0.106 28.613 28.738 -0.031 0.000 1.578 231 Q HN 0.691 nan 8.270 nan 0.000 0.526 232 K N 1.577 121.817 120.400 -0.267 0.000 2.044 232 K HA -0.225 4.093 4.320 -0.003 0.000 0.210 232 K C 1.265 177.714 176.600 -0.252 0.000 1.049 232 K CA 1.629 57.629 56.287 -0.479 0.000 0.927 232 K CB 0.170 32.239 32.500 -0.718 0.000 0.713 232 K HN 0.371 nan 8.250 nan 0.000 0.443 233 E N 0.595 120.692 120.200 -0.172 0.000 2.333 233 E HA -0.154 4.194 4.350 -0.003 0.000 0.200 233 E C 1.382 177.930 176.600 -0.087 0.000 1.010 233 E CA 0.918 57.252 56.400 -0.110 0.000 0.841 233 E CB -0.079 29.566 29.700 -0.092 0.000 0.757 233 E HN 0.224 nan 8.360 nan 0.000 0.508 234 R N -0.145 120.305 120.500 -0.085 0.000 2.310 234 R HA 0.209 4.547 4.340 -0.003 0.000 0.202 234 R C 0.041 176.341 176.300 0.000 0.000 0.933 234 R CA 0.174 56.244 56.100 -0.050 0.000 1.054 234 R CB 0.159 30.443 30.300 -0.027 0.000 0.985 234 R HN 0.112 nan 8.270 nan 0.000 0.489 235 L N -0.728 120.488 121.223 -0.011 0.000 2.327 235 L HA 0.319 4.657 4.340 -0.003 0.000 0.258 235 L C -0.669 176.223 176.870 0.037 0.000 1.024 235 L CA -1.342 53.519 54.840 0.035 0.000 0.825 235 L CB 1.813 43.922 42.059 0.084 0.000 1.386 235 L HN -0.137 nan 8.230 nan 0.000 0.417 236 D N 1.089 121.527 120.400 0.062 0.000 2.383 236 D HA 0.132 4.770 4.640 -0.003 0.000 0.252 236 D C -1.779 174.577 176.300 0.092 0.000 1.166 236 D CA -1.211 52.825 54.000 0.060 0.000 0.879 236 D CB 1.449 42.284 40.800 0.058 0.000 1.164 236 D HN 0.136 nan 8.370 nan 0.000 0.462 237 P HA -0.226 nan 4.420 nan 0.000 0.219 237 P C 0.933 178.323 177.300 0.150 0.000 1.158 237 P CA 1.413 64.578 63.100 0.108 0.000 0.895 237 P CB 0.184 31.925 31.700 0.068 0.000 0.792 238 S N -1.350 114.412 115.700 0.104 0.000 2.414 238 S HA -0.123 4.345 4.470 -0.003 0.000 0.227 238 S C 1.896 176.552 174.600 0.094 0.000 1.022 238 S CA 0.751 59.004 58.200 0.088 0.000 0.958 238 S CB -0.602 62.634 63.200 0.059 0.000 0.797 238 S HN 0.340 nan 8.310 nan 0.000 0.493 239 E N 0.601 120.865 120.200 0.107 0.000 2.038 239 E HA -0.243 4.105 4.350 -0.003 0.000 0.195 239 E C 1.838 178.523 176.600 0.141 0.000 1.000 239 E CA 1.301 57.766 56.400 0.108 0.000 0.803 239 E CB -0.308 29.455 29.700 0.105 0.000 0.750 239 E HN 0.668 nan 8.360 nan 0.000 0.448 240 Y N 0.766 121.098 120.300 0.053 0.000 2.053 240 Y HA -0.320 4.229 4.550 -0.003 0.000 0.277 240 Y C 2.252 178.202 175.900 0.084 0.000 1.159 240 Y CA 2.208 60.348 58.100 0.066 0.000 1.125 240 Y CB -0.545 37.945 38.460 0.050 0.000 0.969 240 Y HN 0.171 nan 8.280 nan 0.000 0.492 241 A N 0.869 123.652 122.820 -0.062 0.000 1.958 241 A HA -0.302 4.016 4.320 -0.003 0.000 0.221 241 A C 1.969 179.484 177.584 -0.115 0.000 1.178 241 A CA 2.194 54.148 52.037 -0.138 0.000 0.642 241 A CB -0.884 18.119 19.000 0.005 0.000 0.816 241 A HN 0.715 nan 8.150 nan 0.000 0.453 242 N N -0.307 118.369 118.700 -0.040 0.000 2.270 242 N HA -0.098 4.640 4.740 -0.003 0.000 0.181 242 N C 1.572 177.078 175.510 -0.008 0.000 1.016 242 N CA 1.935 54.977 53.050 -0.012 0.000 0.870 242 N CB -0.099 38.402 38.487 0.023 0.000 0.979 242 N HN 0.619 nan 8.380 nan 0.000 0.431 243 V N -2.087 117.835 119.914 0.013 0.000 3.643 243 V HA 0.205 4.323 4.120 -0.003 0.000 0.280 243 V C 2.062 178.219 176.094 0.103 0.000 1.351 243 V CA 0.006 62.374 62.300 0.114 0.000 1.073 243 V CB 0.001 32.014 31.823 0.318 0.000 0.863 243 V HN -0.038 nan 8.190 nan 0.000 0.436 244 K N 2.017 122.339 120.400 -0.130 0.000 2.001 244 K HA -0.287 4.032 4.320 -0.003 0.000 0.223 244 K C 2.139 178.698 176.600 -0.068 0.000 1.055 244 K CA 2.812 58.947 56.287 -0.255 0.000 0.965 244 K CB -0.762 31.391 32.500 -0.577 0.000 0.730 244 K HN 0.561 nan 8.250 nan 0.000 0.449 245 A N 0.650 123.407 122.820 -0.106 0.000 2.159 245 A HA -0.262 4.056 4.320 -0.003 0.000 0.222 245 A C 1.852 179.345 177.584 -0.152 0.000 1.163 245 A CA 2.052 54.034 52.037 -0.091 0.000 0.664 245 A CB -0.525 18.428 19.000 -0.079 0.000 0.803 245 A HN 0.632 nan 8.150 nan 0.000 0.470 246 Q N -2.300 117.320 119.800 -0.301 0.000 2.398 246 Q HA 0.130 4.468 4.340 -0.003 0.000 0.204 246 Q C 0.313 175.840 176.000 -0.789 0.000 0.932 246 Q CA 0.693 56.139 55.803 -0.595 0.000 0.916 246 Q CB 0.125 28.345 28.738 -0.864 0.000 1.024 246 Q HN 0.766 nan 8.270 nan 0.000 0.504 247 F N -0.477 119.492 119.950 0.032 0.000 2.683 247 F HA 0.202 4.728 4.527 -0.003 0.000 0.306 247 F C 0.262 176.101 175.800 0.064 0.000 1.102 247 F CA -0.815 57.222 58.000 0.061 0.000 1.244 247 F CB 0.665 39.718 39.000 0.089 0.000 1.029 247 F HN -0.195 nan 8.300 nan 0.000 0.545 248 V N -0.336 119.650 119.914 0.120 0.000 2.667 248 V HA 0.762 4.880 4.120 -0.003 0.000 0.308 248 V C -0.912 175.218 176.094 0.060 0.000 1.048 248 V CA -1.146 61.217 62.300 0.104 0.000 0.928 248 V CB 2.310 34.183 31.823 0.084 0.000 1.004 248 V HN 0.032 nan 8.190 nan 0.000 0.444 249 L N 4.571 125.831 121.223 0.062 0.000 2.346 249 L HA 0.889 5.228 4.340 -0.003 0.000 0.274 249 L C -0.102 176.800 176.870 0.053 0.000 1.007 249 L CA -0.305 54.566 54.840 0.051 0.000 0.818 249 L CB 1.623 43.716 42.059 0.056 0.000 1.284 249 L HN 1.100 nan 8.230 nan 0.000 0.424 250 R N 3.357 123.890 120.500 0.055 0.000 2.817 250 R HA 0.799 5.138 4.340 -0.003 0.000 0.268 250 R C 0.044 176.389 176.300 0.076 0.000 1.027 250 R CA -0.276 55.861 56.100 0.062 0.000 0.928 250 R CB 0.972 31.301 30.300 0.048 0.000 1.228 250 R HN 0.558 nan 8.270 nan 0.000 0.469 251 A N 0.926 123.796 122.820 0.083 0.000 1.908 251 A HA -0.215 4.103 4.320 -0.003 0.000 0.218 251 A C 2.091 179.734 177.584 0.099 0.000 1.181 251 A CA 2.272 54.368 52.037 0.098 0.000 0.627 251 A CB -1.032 18.022 19.000 0.090 0.000 0.818 251 A HN 0.885 nan 8.150 nan 0.000 0.445 252 S N 0.297 116.043 115.700 0.078 0.000 2.399 252 S HA -0.187 4.281 4.470 -0.003 0.000 0.231 252 S C 1.219 175.910 174.600 0.152 0.000 1.022 252 S CA 1.394 59.639 58.200 0.076 0.000 0.983 252 S CB -0.563 62.651 63.200 0.022 0.000 0.803 252 S HN 0.583 nan 8.310 nan 0.000 0.480 253 D N 1.668 122.146 120.400 0.130 0.000 2.310 253 D HA 0.046 4.684 4.640 -0.003 0.000 0.212 253 D C 1.329 177.701 176.300 0.121 0.000 0.965 253 D CA 0.646 54.739 54.000 0.155 0.000 0.879 253 D CB -0.185 40.653 40.800 0.063 0.000 0.921 253 D HN 0.461 nan 8.370 nan 0.000 0.510 254 L N 1.676 122.957 121.223 0.096 0.000 2.645 254 L HA 0.025 4.363 4.340 -0.003 0.000 0.234 254 L C 2.177 179.052 176.870 0.008 0.000 1.165 254 L CA -0.141 54.696 54.840 -0.005 0.000 0.944 254 L CB -0.405 41.685 42.059 0.052 0.000 1.149 254 L HN 0.142 nan 8.230 nan 0.000 0.446 255 H N 0.648 119.719 119.070 0.003 0.000 2.387 255 H HA -0.113 4.441 4.556 -0.003 0.000 0.299 255 H C 1.024 176.353 175.328 0.002 0.000 1.090 255 H CA 1.585 57.640 56.048 0.012 0.000 1.332 255 H CB -0.316 29.448 29.762 0.004 0.000 1.386 255 H HN 0.485 nan 8.280 nan 0.000 0.516 256 N N 1.159 119.475 118.700 -0.641 0.000 2.234 256 N HA 0.237 4.975 4.740 -0.003 0.000 0.227 256 N C 0.134 175.487 175.510 -0.263 0.000 1.151 256 N CA 0.183 53.002 53.050 -0.387 0.000 0.865 256 N CB 0.215 38.423 38.487 -0.466 0.000 1.066 256 N HN 0.402 nan 8.380 nan 0.000 0.515 257 A N 1.161 123.835 122.820 -0.243 0.000 2.366 257 A HA 0.265 4.583 4.320 -0.003 0.000 0.249 257 A C 0.284 177.786 177.584 -0.136 0.000 1.084 257 A CA -0.324 51.566 52.037 -0.245 0.000 0.794 257 A CB 0.473 19.212 19.000 -0.435 0.000 1.034 257 A HN 0.309 nan 8.150 nan 0.000 0.491 258 K N 0.904 121.230 120.400 -0.124 0.000 2.326 258 K HA 0.336 4.654 4.320 -0.003 0.000 0.275 258 K C 1.282 177.913 176.600 0.051 0.000 1.018 258 K CA 0.295 56.554 56.287 -0.047 0.000 0.962 258 K CB 0.827 33.289 32.500 -0.063 0.000 0.953 258 K HN 0.711 nan 8.250 nan 0.000 0.475 259 A N 3.001 125.854 122.820 0.056 0.000 1.948 259 A HA -0.228 4.090 4.320 -0.003 0.000 0.220 259 A C 1.669 179.290 177.584 0.062 0.000 1.177 259 A CA 2.020 54.105 52.037 0.081 0.000 0.636 259 A CB -0.592 18.412 19.000 0.006 0.000 0.815 259 A HN 0.953 nan 8.150 nan 0.000 0.449 260 N N -1.127 117.574 118.700 0.001 0.000 2.412 260 N HA -0.009 4.729 4.740 -0.003 0.000 0.184 260 N C 0.804 176.289 175.510 -0.042 0.000 1.101 260 N CA 0.148 53.165 53.050 -0.054 0.000 0.881 260 N CB -0.278 38.155 38.487 -0.091 0.000 0.969 260 N HN 0.420 nan 8.380 nan 0.000 0.459 261 M N 1.886 121.494 119.600 0.013 0.000 2.248 261 M HA 0.088 4.566 4.480 -0.003 0.000 0.345 261 M C -0.747 175.601 176.300 0.080 0.000 1.243 261 M CA 0.505 55.794 55.300 -0.017 0.000 1.090 261 M CB 0.486 33.012 32.600 -0.123 0.000 1.683 261 M HN -0.090 nan 8.290 nan 0.000 0.450 262 K N 4.136 124.547 120.400 0.018 0.000 2.316 262 K HA 0.554 4.872 4.320 -0.003 0.000 0.251 262 K C -1.385 175.288 176.600 0.122 0.000 0.934 262 K CA -0.721 55.608 56.287 0.070 0.000 0.802 262 K CB 2.157 34.612 32.500 -0.075 0.000 1.171 262 K HN 0.553 nan 8.250 nan 0.000 0.426 263 V N 4.362 124.400 119.914 0.207 0.000 2.370 263 V HA 0.406 4.524 4.120 -0.003 0.000 0.279 263 V C 0.170 176.436 176.094 0.288 0.000 1.029 263 V CA -0.703 61.729 62.300 0.220 0.000 0.870 263 V CB 0.834 32.820 31.823 0.273 0.000 0.984 263 V HN 0.473 nan 8.190 nan 0.000 0.451 264 L N 4.366 125.686 121.223 0.161 0.000 2.303 264 L HA 0.747 5.085 4.340 -0.003 0.000 0.266 264 L C -0.635 176.134 176.870 -0.169 0.000 1.011 264 L CA -0.813 54.073 54.840 0.076 0.000 0.818 264 L CB 2.038 44.119 42.059 0.036 0.000 1.326 264 L HN 0.601 nan 8.230 nan 0.000 0.435 265 H N 2.182 121.073 119.070 -0.298 0.000 3.154 265 H HA 0.164 4.719 4.556 -0.003 0.000 0.330 265 H C -2.494 172.699 175.328 -0.226 0.000 1.033 265 H CA -1.158 54.661 56.048 -0.381 0.000 1.393 265 H CB 2.861 32.414 29.762 -0.349 0.000 1.951 265 H HN 0.235 nan 8.280 nan 0.000 0.466 266 P HA -0.053 nan 4.420 nan 0.000 0.222 266 P C 0.056 177.491 177.300 0.225 0.000 1.147 266 P CA 0.499 63.709 63.100 0.183 0.000 0.790 266 P CB 1.059 32.895 31.700 0.225 0.000 0.780 267 L N -2.517 118.907 121.223 0.335 0.000 0.585 267 L HA -0.107 4.231 4.340 -0.003 0.000 0.356 267 L C -2.177 174.762 176.870 0.115 0.000 0.973 267 L CA -0.722 54.142 54.840 0.040 0.000 1.223 267 L CB -1.909 40.145 42.059 -0.009 0.000 0.012 267 L HN 0.071 nan 8.230 nan 0.000 0.091 268 P HA 0.239 nan 4.420 nan 0.000 0.274 268 P C -1.158 176.051 177.300 -0.151 0.000 1.237 268 P CA -0.387 62.689 63.100 -0.040 0.000 0.793 268 P CB 0.876 32.580 31.700 0.007 0.000 0.977 269 R N 0.261 120.570 120.500 -0.320 0.000 2.700 269 R HA 0.637 4.975 4.340 -0.003 0.000 0.253 269 R C 0.216 176.445 176.300 -0.119 0.000 1.091 269 R CA -0.880 54.997 56.100 -0.372 0.000 1.104 269 R CB 0.819 30.756 30.300 -0.605 0.000 1.202 269 R HN 0.288 nan 8.270 nan 0.000 0.532 270 V N -1.616 118.270 119.914 -0.047 0.000 4.178 270 V HA 0.139 4.258 4.120 -0.003 0.000 0.173 270 V C 0.120 176.222 176.094 0.013 0.000 1.265 270 V CA 0.921 63.217 62.300 -0.006 0.000 1.269 270 V CB 0.641 32.472 31.823 0.013 0.000 1.466 270 V HN 0.857 nan 8.190 nan 0.000 0.573 271 D N -0.687 119.743 120.400 0.050 0.000 2.597 271 D HA 0.063 4.701 4.640 -0.003 0.000 0.261 271 D C 2.015 178.365 176.300 0.084 0.000 1.023 271 D CA 0.916 54.963 54.000 0.078 0.000 0.927 271 D CB 0.093 40.973 40.800 0.132 0.000 1.168 271 D HN 0.646 nan 8.370 nan 0.000 0.491 272 E N 0.931 121.199 120.200 0.114 0.000 2.208 272 E HA -0.215 4.133 4.350 -0.003 0.000 0.202 272 E C 0.439 177.083 176.600 0.074 0.000 1.014 272 E CA 0.964 57.439 56.400 0.126 0.000 0.819 272 E CB -0.266 29.532 29.700 0.164 0.000 0.735 272 E HN 0.390 nan 8.360 nan 0.000 0.469 273 I N 1.460 122.037 120.570 0.011 0.000 2.420 273 I HA 0.353 4.521 4.170 -0.003 0.000 0.282 273 I C 0.050 176.152 176.117 -0.025 0.000 1.019 273 I CA -0.814 60.462 61.300 -0.040 0.000 1.130 273 I CB 1.637 39.510 38.000 -0.212 0.000 1.262 273 I HN 0.039 nan 8.210 nan 0.000 0.454 274 A N 3.778 126.613 122.820 0.026 0.000 2.425 274 A HA 0.237 4.555 4.320 -0.003 0.000 0.242 274 A C 1.477 179.100 177.584 0.064 0.000 1.077 274 A CA 0.207 52.270 52.037 0.043 0.000 0.781 274 A CB 0.221 19.252 19.000 0.052 0.000 1.020 274 A HN 0.859 nan 8.150 nan 0.000 0.494 275 T N -1.194 113.403 114.554 0.073 0.000 3.007 275 T HA -0.132 4.216 4.350 -0.003 0.000 0.270 275 T C 0.868 175.638 174.700 0.117 0.000 1.107 275 T CA 1.365 63.530 62.100 0.108 0.000 1.118 275 T CB -0.469 68.456 68.868 0.096 0.000 0.889 275 T HN 0.782 nan 8.240 nan 0.000 0.506 276 D N 1.208 121.664 120.400 0.094 0.000 2.392 276 D HA -0.031 4.607 4.640 -0.003 0.000 0.228 276 D C 1.618 177.985 176.300 0.111 0.000 1.003 276 D CA 0.107 54.161 54.000 0.089 0.000 0.917 276 D CB -0.558 40.284 40.800 0.069 0.000 0.890 276 D HN 0.428 nan 8.370 nan 0.000 0.532 277 V N 0.487 120.487 119.914 0.143 0.000 3.052 277 V HA -0.101 4.017 4.120 -0.003 0.000 0.254 277 V C 1.557 177.777 176.094 0.211 0.000 1.100 277 V CA 0.983 63.393 62.300 0.182 0.000 1.112 277 V CB -0.213 31.739 31.823 0.215 0.000 0.738 277 V HN 0.017 nan 8.190 nan 0.000 0.469 278 D N 1.923 122.462 120.400 0.231 0.000 2.126 278 D HA -0.224 4.415 4.640 -0.003 0.000 0.190 278 D C 1.911 178.277 176.300 0.110 0.000 1.001 278 D CA 1.731 55.859 54.000 0.215 0.000 0.841 278 D CB -0.266 40.685 40.800 0.253 0.000 0.949 278 D HN 0.531 nan 8.370 nan 0.000 0.446 279 K N 0.465 120.922 120.400 0.096 0.000 2.487 279 K HA 0.066 4.384 4.320 -0.003 0.000 0.192 279 K C 0.467 177.099 176.600 0.053 0.000 1.027 279 K CA 0.044 56.367 56.287 0.061 0.000 1.054 279 K CB -0.775 31.755 32.500 0.050 0.000 0.824 279 K HN 0.205 nan 8.250 nan 0.000 0.510 280 T N -1.200 113.398 114.554 0.074 0.000 2.899 280 T HA 0.202 4.550 4.350 -0.003 0.000 0.295 280 T C -1.399 173.316 174.700 0.025 0.000 1.033 280 T CA -1.685 60.452 62.100 0.061 0.000 1.084 280 T CB 0.970 69.915 68.868 0.128 0.000 0.979 280 T HN -0.038 nan 8.240 nan 0.000 0.532 281 P HA -0.080 nan 4.420 nan 0.000 0.234 281 P C 0.928 178.175 177.300 -0.088 0.000 1.167 281 P CA 0.915 63.960 63.100 -0.093 0.000 0.763 281 P CB -0.022 31.563 31.700 -0.192 0.000 0.835 282 H N 0.324 119.455 119.070 0.100 0.000 2.482 282 H HA 0.225 4.779 4.556 -0.004 0.000 0.286 282 H C 0.982 176.407 175.328 0.161 0.000 1.017 282 H CA 0.251 56.358 56.048 0.098 0.000 1.322 282 H CB -0.443 29.361 29.762 0.069 0.000 1.426 282 H HN 0.091 nan 8.280 nan 0.000 0.546 283 A N 1.119 124.066 122.820 0.211 0.000 2.537 283 A HA -0.085 4.234 4.320 -0.003 0.000 0.260 283 A C 0.350 177.900 177.584 -0.057 0.000 1.082 283 A CA 0.177 52.190 52.037 -0.039 0.000 0.765 283 A CB -0.588 18.286 19.000 -0.211 0.000 1.019 283 A HN 0.672 nan 8.150 nan 0.000 0.507 284 W N 3.752 124.835 121.300 -0.362 0.000 2.284 284 W HA 0.099 4.758 4.660 -0.002 0.000 0.334 284 W C 0.157 176.557 176.519 -0.199 0.000 0.917 284 W CA -0.034 57.180 57.345 -0.218 0.000 1.621 284 W CB 0.277 29.708 29.460 -0.048 0.000 1.129 284 W HN 1.074 nan 8.180 nan 0.000 0.528 285 Y N -2.044 118.193 120.300 -0.105 0.000 2.373 285 Y HA -0.062 4.486 4.550 -0.003 0.000 0.293 285 Y C 1.702 177.442 175.900 -0.267 0.000 1.129 285 Y CA 0.991 58.958 58.100 -0.221 0.000 1.226 285 Y CB -1.417 36.829 38.460 -0.356 0.000 1.000 285 Y HN -0.242 nan 8.280 nan 0.000 0.549 286 F N 0.599 120.439 119.950 -0.184 0.000 2.335 286 F HA -0.012 4.513 4.527 -0.003 0.000 0.296 286 F C 2.161 177.829 175.800 -0.219 0.000 1.091 286 F CA 0.481 58.398 58.000 -0.139 0.000 1.399 286 F CB -0.785 38.115 39.000 -0.167 0.000 1.067 286 F HN 0.008 nan 8.300 nan 0.000 0.520 287 Q N 0.182 119.801 119.800 -0.302 0.000 2.124 287 Q HA -0.215 4.124 4.340 -0.003 0.000 0.202 287 Q C 2.258 178.198 176.000 -0.099 0.000 0.977 287 Q CA 1.577 57.123 55.803 -0.428 0.000 0.850 287 Q CB -0.491 27.429 28.738 -1.364 0.000 0.901 287 Q HN 0.487 nan 8.270 nan 0.000 0.429 288 Q N -0.043 119.742 119.800 -0.025 0.000 2.030 288 Q HA -0.235 4.103 4.340 -0.003 0.000 0.204 288 Q C 1.937 178.024 176.000 0.144 0.000 0.986 288 Q CA 1.713 57.618 55.803 0.171 0.000 0.843 288 Q CB -0.253 28.602 28.738 0.194 0.000 0.904 288 Q HN 0.420 nan 8.270 nan 0.000 0.420 289 A N 0.454 123.343 122.820 0.115 0.000 1.908 289 A HA -0.131 4.187 4.320 -0.003 0.000 0.218 289 A C 2.298 179.914 177.584 0.053 0.000 1.181 289 A CA 1.707 53.807 52.037 0.105 0.000 0.627 289 A CB -1.374 17.719 19.000 0.155 0.000 0.818 289 A HN 0.634 nan 8.150 nan 0.000 0.445 290 G N -0.490 108.339 108.800 0.048 0.000 2.432 290 G HA2 -0.264 3.695 3.960 -0.003 0.000 0.219 290 G HA3 -0.264 3.695 3.960 -0.003 0.000 0.219 290 G C 1.317 176.216 174.900 -0.001 0.000 1.135 290 G CA 1.010 46.112 45.100 0.004 0.000 0.767 290 G HN 0.712 nan 8.290 nan 0.000 0.550 291 N N 0.320 119.106 118.700 0.144 0.000 2.550 291 N HA 0.013 4.751 4.740 -0.003 0.000 0.186 291 N C 2.247 177.769 175.510 0.019 0.000 1.110 291 N CA 0.250 53.455 53.050 0.258 0.000 0.912 291 N CB 0.013 38.792 38.487 0.487 0.000 0.968 291 N HN 0.330 nan 8.380 nan 0.000 0.448 292 G N 1.352 110.121 108.800 -0.052 0.000 2.408 292 G HA2 -0.174 3.784 3.960 -0.003 0.000 0.217 292 G HA3 -0.174 3.784 3.960 -0.003 0.000 0.217 292 G C 1.398 176.137 174.900 -0.269 0.000 1.150 292 G CA 0.298 45.323 45.100 -0.125 0.000 0.776 292 G HN 0.132 nan 8.290 nan 0.000 0.542 293 I N 0.902 121.237 120.570 -0.393 0.000 2.076 293 I HA -0.030 4.138 4.170 -0.003 0.000 0.237 293 I C 1.026 176.822 176.117 -0.536 0.000 1.059 293 I CA 0.449 61.420 61.300 -0.549 0.000 1.317 293 I CB -1.397 36.093 38.000 -0.849 0.000 1.037 293 I HN -0.025 nan 8.210 nan 0.000 0.398 294 F N 0.292 120.130 119.950 -0.187 0.000 2.471 294 F HA 0.439 4.964 4.527 -0.003 0.000 0.353 294 F C 1.131 176.706 175.800 -0.375 0.000 1.113 294 F CA 0.429 58.260 58.000 -0.282 0.000 1.262 294 F CB 0.215 38.991 39.000 -0.373 0.000 1.146 294 F HN 0.314 nan 8.300 nan 0.000 0.578 295 A N 1.463 124.176 122.820 -0.179 0.000 1.392 295 A HA -0.292 4.026 4.320 -0.003 0.000 0.209 295 A C 1.780 179.269 177.584 -0.159 0.000 0.559 295 A CA 0.897 52.822 52.037 -0.187 0.000 1.129 295 A CB -1.522 17.352 19.000 -0.209 0.000 1.456 295 A HN 0.610 nan 8.150 nan 0.000 0.719 296 R N 0.107 120.450 120.500 -0.262 0.000 2.092 296 R HA 0.037 4.375 4.340 -0.003 0.000 0.231 296 R C 2.362 178.540 176.300 -0.203 0.000 1.119 296 R CA 2.219 58.058 56.100 -0.435 0.000 0.970 296 R CB -0.329 29.535 30.300 -0.725 0.000 0.864 296 R HN 0.795 nan 8.270 nan 0.000 0.440 297 Q N -1.105 118.611 119.800 -0.139 0.000 2.083 297 Q HA -0.057 4.281 4.340 -0.003 0.000 0.198 297 Q C 1.943 177.949 176.000 0.010 0.000 0.969 297 Q CA 1.466 57.248 55.803 -0.036 0.000 0.838 297 Q CB -0.047 28.680 28.738 -0.018 0.000 0.900 297 Q HN 0.428 nan 8.270 nan 0.000 0.436 298 A N 0.567 123.383 122.820 -0.006 0.000 1.902 298 A HA -0.180 4.138 4.320 -0.003 0.000 0.217 298 A C 1.951 179.561 177.584 0.044 0.000 1.181 298 A CA 1.007 53.056 52.037 0.020 0.000 0.623 298 A CB -0.626 18.374 19.000 -0.001 0.000 0.818 298 A HN 0.376 nan 8.150 nan 0.000 0.443 299 L N -0.137 121.108 121.223 0.038 0.000 1.989 299 L HA -0.131 4.207 4.340 -0.003 0.000 0.211 299 L C 2.375 179.315 176.870 0.116 0.000 1.071 299 L CA 1.757 56.646 54.840 0.083 0.000 0.749 299 L CB -0.643 41.473 42.059 0.095 0.000 0.890 299 L HN 0.420 nan 8.230 nan 0.000 0.431 300 L N -1.008 120.295 121.223 0.133 0.000 2.083 300 L HA -0.204 4.134 4.340 -0.003 0.000 0.209 300 L C 2.605 179.540 176.870 0.108 0.000 1.083 300 L CA 1.202 56.128 54.840 0.142 0.000 0.752 300 L CB -0.865 41.289 42.059 0.158 0.000 0.899 300 L HN 0.367 nan 8.230 nan 0.000 0.433 301 A N 0.074 122.949 122.820 0.091 0.000 1.898 301 A HA -0.136 4.182 4.320 -0.003 0.000 0.216 301 A C 2.233 179.880 177.584 0.105 0.000 1.181 301 A CA 1.336 53.425 52.037 0.086 0.000 0.620 301 A CB -0.628 18.412 19.000 0.067 0.000 0.819 301 A HN 0.354 nan 8.150 nan 0.000 0.442 302 L N -0.640 120.646 121.223 0.104 0.000 2.093 302 L HA -0.130 4.208 4.340 -0.003 0.000 0.208 302 L C 2.458 179.431 176.870 0.172 0.000 1.085 302 L CA 0.898 55.811 54.840 0.121 0.000 0.755 302 L CB -0.500 41.619 42.059 0.100 0.000 0.904 302 L HN 0.232 nan 8.230 nan 0.000 0.435 303 V N -0.192 119.802 119.914 0.132 0.000 2.379 303 V HA -0.206 3.913 4.120 -0.003 0.000 0.245 303 V C 2.119 178.270 176.094 0.095 0.000 1.044 303 V CA 1.481 63.833 62.300 0.087 0.000 1.036 303 V CB -0.173 31.680 31.823 0.051 0.000 0.664 303 V HN 0.348 nan 8.190 nan 0.000 0.453 304 L N -0.805 120.504 121.223 0.143 0.000 2.416 304 L HA 0.177 4.515 4.340 -0.003 0.000 0.216 304 L C 1.081 178.132 176.870 0.301 0.000 1.098 304 L CA 0.401 55.342 54.840 0.167 0.000 0.840 304 L CB -0.013 42.110 42.059 0.107 0.000 0.981 304 L HN 0.302 nan 8.230 nan 0.000 0.462 305 N N 0.743 119.597 118.700 0.257 0.000 2.437 305 N HA 0.095 4.833 4.740 -0.003 0.000 0.259 305 N C 0.703 176.198 175.510 -0.026 0.000 0.983 305 N CA -0.198 52.936 53.050 0.140 0.000 0.937 305 N CB 1.352 39.880 38.487 0.068 0.000 1.122 305 N HN 0.121 nan 8.380 nan 0.000 0.499 306 R N 2.316 122.579 120.500 -0.395 0.000 2.513 306 R HA -0.207 4.131 4.340 -0.003 0.000 0.184 306 R C -0.091 175.852 176.300 -0.596 0.000 0.867 306 R CA 1.857 57.246 56.100 -1.184 0.000 0.885 306 R CB -0.531 29.322 30.300 -0.745 0.000 0.651 306 R HN 0.721 nan 8.270 nan 0.000 0.489 307 D N 0.819 121.015 120.400 -0.341 0.000 2.400 307 D HA -0.001 4.637 4.640 -0.003 0.000 0.238 307 D C 0.577 176.813 176.300 -0.106 0.000 1.157 307 D CA -0.092 53.800 54.000 -0.180 0.000 0.889 307 D CB 0.324 41.054 40.800 -0.117 0.000 1.199 307 D HN 0.337 nan 8.370 nan 0.000 0.436 308 L N 1.123 122.312 121.223 -0.057 0.000 2.371 308 L HA 0.136 4.474 4.340 -0.003 0.000 0.234 308 L C 0.716 177.576 176.870 -0.016 0.000 1.230 308 L CA 0.177 55.005 54.840 -0.020 0.000 0.825 308 L CB 0.337 42.394 42.059 -0.003 0.000 1.157 308 L HN 0.408 nan 8.230 nan 0.000 0.565 309 V N 0.692 120.607 119.914 0.002 0.000 5.846 309 V HA 0.014 4.132 4.120 -0.003 0.000 0.941 309 V C 0.044 176.147 176.094 0.015 0.000 2.644 309 V CA -0.504 61.798 62.300 0.005 0.000 4.609 309 V CB 0.098 31.922 31.823 0.002 0.000 0.645 309 V HN 0.545 nan 8.190 nan 0.000 0.640 310 L N 0.000 121.235 121.223 0.020 0.000 2.949 310 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 310 L CA 0.000 54.856 54.840 0.027 0.000 0.813 310 L CB 0.000 42.077 42.059 0.029 0.000 0.961 310 L HN 0.000 nan 8.230 nan 0.000 0.502