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 1q95_1_F 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 0.000 177.565 177.584 -0.031 0.000 1.274 1 A CA 0.000 51.945 52.037 -0.153 0.000 0.836 1 A CB 0.000 18.917 19.000 -0.139 0.000 0.831 2 N N 2.566 121.262 118.700 -0.006 0.000 2.297 2 N HA 0.362 5.101 4.740 -0.000 0.000 0.232 2 N C -1.807 173.753 175.510 0.084 0.000 1.311 2 N CA -0.535 52.542 53.050 0.045 0.000 0.897 2 N CB 0.263 38.786 38.487 0.059 0.000 1.137 2 N HN 0.199 nan 8.380 nan 0.000 0.449 3 P HA -0.070 nan 4.420 nan 0.000 0.223 3 P C 0.377 177.722 177.300 0.074 0.000 1.144 3 P CA 1.135 64.273 63.100 0.064 0.000 0.783 3 P CB 0.163 31.892 31.700 0.049 0.000 0.771 4 L N -3.900 117.380 121.223 0.094 0.000 2.808 4 L HA 0.202 4.542 4.340 -0.000 0.000 0.246 4 L C 0.491 177.421 176.870 0.100 0.000 1.153 4 L CA -0.737 54.153 54.840 0.083 0.000 0.956 4 L CB -0.220 41.887 42.059 0.081 0.000 1.270 4 L HN -0.064 nan 8.230 nan 0.000 0.528 5 Y N 2.417 122.720 120.300 0.005 0.000 2.620 5 Y HA -0.091 4.459 4.550 -0.000 0.000 0.330 5 Y C 1.134 177.020 175.900 -0.024 0.000 1.186 5 Y CA -0.079 58.020 58.100 -0.002 0.000 1.467 5 Y CB 0.332 38.792 38.460 0.000 0.000 1.262 5 Y HN 0.176 nan 8.280 nan 0.000 0.550 6 Q N 1.919 121.288 119.800 -0.719 0.000 2.436 6 Q HA -0.281 4.059 4.340 -0.000 0.000 0.264 6 Q C -0.646 175.132 176.000 -0.371 0.000 1.093 6 Q CA 1.116 56.549 55.803 -0.617 0.000 0.994 6 Q CB -0.967 27.303 28.738 -0.781 0.000 1.434 6 Q HN 0.602 nan 8.270 nan 0.000 0.520 7 K N 0.767 121.026 120.400 -0.234 0.000 2.110 7 K HA 0.324 4.644 4.320 -0.000 0.000 0.263 7 K C 0.157 176.668 176.600 -0.149 0.000 0.975 7 K CA -0.602 55.571 56.287 -0.190 0.000 0.895 7 K CB 0.737 33.203 32.500 -0.057 0.000 1.060 7 K HN 0.107 nan 8.250 nan 0.000 0.448 8 H N 2.054 121.111 119.070 -0.021 0.000 2.652 8 H HA 0.176 4.732 4.556 -0.000 0.000 0.349 8 H C 0.118 175.453 175.328 0.012 0.000 1.099 8 H CA -0.095 55.947 56.048 -0.011 0.000 1.417 8 H CB 0.728 30.479 29.762 -0.017 0.000 1.457 8 H HN 0.212 nan 8.280 nan 0.000 0.568 9 I N 5.333 125.999 120.570 0.161 0.000 2.557 9 I HA 0.006 4.176 4.170 -0.000 0.000 0.277 9 I C 0.847 177.027 176.117 0.105 0.000 1.106 9 I CA -0.205 61.168 61.300 0.123 0.000 1.180 9 I CB -0.021 38.059 38.000 0.133 0.000 1.392 9 I HN 0.440 nan 8.210 nan 0.000 0.506 10 I N 1.090 121.709 120.570 0.083 0.000 2.685 10 I HA 0.134 4.304 4.170 -0.000 0.000 0.251 10 I C 1.093 177.244 176.117 0.057 0.000 1.102 10 I CA 0.844 62.172 61.300 0.047 0.000 1.442 10 I CB -0.221 37.783 38.000 0.007 0.000 1.194 10 I HN 0.367 nan 8.210 nan 0.000 0.448 11 S N 0.308 116.042 115.700 0.057 0.000 2.548 11 S HA 0.475 4.945 4.470 -0.000 0.000 0.286 11 S C 0.805 175.446 174.600 0.068 0.000 1.098 11 S CA -0.600 57.637 58.200 0.062 0.000 0.930 11 S CB 1.350 64.573 63.200 0.039 0.000 1.070 11 S HN 0.038 nan 8.310 nan 0.000 0.480 12 I N 3.670 124.287 120.570 0.079 0.000 2.454 12 I HA -0.095 4.075 4.170 -0.000 0.000 0.254 12 I C 2.088 178.239 176.117 0.056 0.000 1.156 12 I CA 1.226 62.571 61.300 0.074 0.000 1.433 12 I CB -1.413 36.636 38.000 0.081 0.000 1.082 12 I HN 0.759 nan 8.210 nan 0.000 0.432 13 N N 0.642 119.372 118.700 0.051 0.000 2.585 13 N HA -0.154 4.586 4.740 -0.000 0.000 0.188 13 N C 0.719 176.244 175.510 0.025 0.000 1.102 13 N CA 0.597 53.669 53.050 0.036 0.000 0.920 13 N CB 0.245 38.753 38.487 0.035 0.000 0.963 13 N HN 0.348 nan 8.380 nan 0.000 0.447 14 D N -0.286 120.133 120.400 0.031 0.000 2.417 14 D HA 0.106 4.746 4.640 -0.000 0.000 0.207 14 D C 0.212 176.529 176.300 0.029 0.000 1.075 14 D CA 0.122 54.138 54.000 0.026 0.000 0.851 14 D CB 0.926 41.745 40.800 0.031 0.000 0.976 14 D HN 0.219 nan 8.370 nan 0.000 0.505 15 L N 1.337 122.581 121.223 0.035 0.000 2.357 15 L HA 0.266 4.606 4.340 -0.000 0.000 0.273 15 L C 0.939 177.817 176.870 0.014 0.000 1.080 15 L CA -0.512 54.349 54.840 0.034 0.000 0.803 15 L CB 1.553 43.644 42.059 0.053 0.000 1.174 15 L HN -0.106 nan 8.230 nan 0.000 0.443 16 S N 1.215 116.918 115.700 0.004 0.000 2.730 16 S HA 0.348 4.818 4.470 -0.000 0.000 0.284 16 S C 0.761 175.329 174.600 -0.054 0.000 1.153 16 S CA -0.748 57.435 58.200 -0.028 0.000 0.995 16 S CB 1.735 64.921 63.200 -0.023 0.000 1.058 16 S HN 0.677 nan 8.310 nan 0.000 0.552 17 R N 0.448 120.870 120.500 -0.130 0.000 2.096 17 R HA -0.117 4.223 4.340 -0.000 0.000 0.235 17 R C 1.168 177.412 176.300 -0.093 0.000 1.127 17 R CA 2.155 58.111 56.100 -0.239 0.000 0.968 17 R CB -0.662 29.396 30.300 -0.402 0.000 0.861 17 R HN 0.770 nan 8.270 nan 0.000 0.440 18 D N 0.553 120.926 120.400 -0.046 0.000 2.117 18 D HA -0.161 4.479 4.640 -0.000 0.000 0.197 18 D C 1.205 177.527 176.300 0.036 0.000 0.987 18 D CA 1.326 55.329 54.000 0.005 0.000 0.829 18 D CB -0.256 40.546 40.800 0.004 0.000 0.961 18 D HN 0.351 nan 8.370 nan 0.000 0.460 19 D N 0.945 121.365 120.400 0.033 0.000 2.097 19 D HA -0.098 4.542 4.640 -0.000 0.000 0.195 19 D C 2.500 178.849 176.300 0.083 0.000 0.989 19 D CA 0.445 54.478 54.000 0.055 0.000 0.827 19 D CB -0.357 40.473 40.800 0.050 0.000 0.966 19 D HN 0.241 nan 8.370 nan 0.000 0.456 20 L N 0.714 121.993 121.223 0.093 0.000 2.042 20 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 20 L C 2.083 179.062 176.870 0.181 0.000 1.076 20 L CA 1.157 56.086 54.840 0.150 0.000 0.749 20 L CB -0.553 41.624 42.059 0.198 0.000 0.893 20 L HN 0.032 nan 8.230 nan 0.000 0.432 21 N N -0.291 118.515 118.700 0.176 0.000 2.244 21 N HA -0.186 4.554 4.740 -0.000 0.000 0.183 21 N C 1.765 177.354 175.510 0.132 0.000 1.016 21 N CA 0.584 53.740 53.050 0.177 0.000 0.866 21 N CB -0.007 38.576 38.487 0.160 0.000 0.980 21 N HN 0.137 nan 8.380 nan 0.000 0.430 22 L N 0.959 122.246 121.223 0.107 0.000 2.027 22 L HA -0.083 4.257 4.340 -0.000 0.000 0.206 22 L C 1.904 178.835 176.870 0.102 0.000 1.074 22 L CA 1.418 56.313 54.840 0.091 0.000 0.745 22 L CB -0.578 41.526 42.059 0.075 0.000 0.898 22 L HN -0.060 nan 8.230 nan 0.000 0.433 23 V N -0.090 119.889 119.914 0.109 0.000 2.287 23 V HA -0.319 3.801 4.120 -0.000 0.000 0.248 23 V C 2.642 178.816 176.094 0.132 0.000 1.053 23 V CA 2.082 64.447 62.300 0.108 0.000 1.027 23 V CB -0.690 31.196 31.823 0.106 0.000 0.646 23 V HN 0.446 nan 8.190 nan 0.000 0.447 24 L N 0.097 121.426 121.223 0.177 0.000 2.042 24 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 24 L C 2.772 179.786 176.870 0.239 0.000 1.076 24 L CA 1.788 56.785 54.840 0.261 0.000 0.749 24 L CB -0.949 41.259 42.059 0.249 0.000 0.893 24 L HN 0.395 nan 8.230 nan 0.000 0.432 25 A N -0.455 122.463 122.820 0.162 0.000 1.933 25 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 25 A C 2.339 179.991 177.584 0.115 0.000 1.175 25 A CA 2.239 54.352 52.037 0.127 0.000 0.628 25 A CB -0.816 18.241 19.000 0.094 0.000 0.814 25 A HN 0.381 nan 8.150 nan 0.000 0.444 26 T N 0.110 114.725 114.554 0.103 0.000 2.867 26 T HA 0.057 4.407 4.350 -0.000 0.000 0.268 26 T C 2.181 176.928 174.700 0.079 0.000 1.057 26 T CA 1.280 63.428 62.100 0.081 0.000 1.136 26 T CB -0.334 68.578 68.868 0.072 0.000 0.874 26 T HN 0.580 nan 8.240 nan 0.000 0.466 27 A N 1.525 124.399 122.820 0.089 0.000 1.902 27 A HA 0.165 4.485 4.320 -0.000 0.000 0.217 27 A C 2.649 180.269 177.584 0.061 0.000 1.181 27 A CA 1.767 53.816 52.037 0.021 0.000 0.623 27 A CB -1.111 17.810 19.000 -0.132 0.000 0.818 27 A HN 0.492 nan 8.150 nan 0.000 0.443 28 A N -0.187 122.772 122.820 0.230 0.000 1.902 28 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 28 A C 2.129 179.747 177.584 0.058 0.000 1.181 28 A CA 1.897 54.060 52.037 0.210 0.000 0.623 28 A CB -0.449 18.666 19.000 0.193 0.000 0.818 28 A HN 0.550 nan 8.150 nan 0.000 0.443 29 K N -0.449 119.986 120.400 0.058 0.000 2.002 29 K HA -0.049 4.271 4.320 -0.000 0.000 0.209 29 K C 1.901 178.512 176.600 0.019 0.000 1.048 29 K CA 1.483 57.790 56.287 0.032 0.000 0.930 29 K CB -0.447 32.077 32.500 0.041 0.000 0.714 29 K HN 0.448 nan 8.250 nan 0.000 0.438 30 L N 1.285 122.529 121.223 0.034 0.000 2.079 30 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 30 L C 2.627 179.518 176.870 0.035 0.000 1.081 30 L CA 1.289 56.161 54.840 0.054 0.000 0.752 30 L CB -0.363 41.750 42.059 0.090 0.000 0.896 30 L HN 0.231 nan 8.230 nan 0.000 0.433 31 K N 0.155 120.505 120.400 -0.083 0.000 2.097 31 K HA -0.172 4.148 4.320 -0.000 0.000 0.205 31 K C 2.092 178.578 176.600 -0.191 0.000 1.050 31 K CA 1.298 57.363 56.287 -0.370 0.000 0.938 31 K CB -0.002 32.028 32.500 -0.784 0.000 0.718 31 K HN 0.281 nan 8.250 nan 0.000 0.442 32 A N 0.835 123.596 122.820 -0.098 0.000 1.874 32 A HA -0.026 4.294 4.320 -0.000 0.000 0.214 32 A C 0.244 177.820 177.584 -0.014 0.000 1.189 32 A CA 1.097 53.105 52.037 -0.049 0.000 0.615 32 A CB -0.112 18.872 19.000 -0.026 0.000 0.830 32 A HN 0.360 nan 8.150 nan 0.000 0.443 33 N N 0.233 118.934 118.700 0.002 0.000 2.696 33 N HA 0.433 5.173 4.740 -0.000 0.000 0.246 33 N C -3.106 172.423 175.510 0.032 0.000 1.057 33 N CA -1.213 51.847 53.050 0.017 0.000 0.867 33 N CB 1.194 39.691 38.487 0.017 0.000 1.141 33 N HN 0.113 nan 8.380 nan 0.000 0.517 34 P HA 0.005 nan 4.420 nan 0.000 0.269 34 P C -0.663 176.665 177.300 0.046 0.000 1.211 34 P CA 0.111 63.247 63.100 0.061 0.000 0.781 34 P CB 0.585 32.325 31.700 0.067 0.000 0.877 35 Q N 2.090 121.919 119.800 0.048 0.000 3.244 35 Q HA 0.171 4.511 4.340 -0.000 0.000 0.249 35 Q C -1.991 174.029 176.000 0.034 0.000 0.951 35 Q CA -1.406 54.419 55.803 0.037 0.000 0.740 35 Q CB 1.141 29.900 28.738 0.036 0.000 1.334 35 Q HN 0.317 nan 8.270 nan 0.000 0.448 36 P HA -0.215 nan 4.420 nan 0.000 0.218 36 P C 0.520 177.828 177.300 0.013 0.000 1.146 36 P CA 1.402 64.517 63.100 0.025 0.000 0.820 36 P CB 0.400 32.113 31.700 0.021 0.000 0.778 37 E N -2.023 118.180 120.200 0.004 0.000 2.538 37 E HA 0.104 4.454 4.350 -0.000 0.000 0.207 37 E C 1.487 178.079 176.600 -0.013 0.000 1.002 37 E CA -0.337 56.052 56.400 -0.018 0.000 0.952 37 E CB -0.435 29.249 29.700 -0.028 0.000 1.031 37 E HN 0.147 nan 8.360 nan 0.000 0.476 38 L N 0.547 121.776 121.223 0.009 0.000 2.051 38 L HA -0.166 4.174 4.340 -0.000 0.000 0.214 38 L C 1.425 178.309 176.870 0.023 0.000 1.076 38 L CA 1.846 56.699 54.840 0.022 0.000 0.758 38 L CB -0.159 41.920 42.059 0.034 0.000 0.890 38 L HN 0.120 nan 8.230 nan 0.000 0.433 39 L N -0.924 120.309 121.223 0.016 0.000 3.062 39 L HA 0.115 4.455 4.340 -0.000 0.000 0.255 39 L C 1.732 178.592 176.870 -0.016 0.000 1.274 39 L CA -0.179 54.673 54.840 0.021 0.000 1.047 39 L CB -0.232 41.846 42.059 0.032 0.000 1.402 39 L HN 0.208 nan 8.230 nan 0.000 0.550 40 K N 0.358 120.712 120.400 -0.077 0.000 2.127 40 K HA -0.226 4.094 4.320 -0.000 0.000 0.212 40 K C 0.995 177.377 176.600 -0.363 0.000 1.050 40 K CA 1.587 57.732 56.287 -0.237 0.000 0.929 40 K CB 0.062 32.350 32.500 -0.352 0.000 0.715 40 K HN 0.429 nan 8.250 nan 0.000 0.457 41 H N -0.202 118.892 119.070 0.040 0.000 2.481 41 H HA 0.232 4.788 4.556 -0.000 0.000 0.273 41 H C -0.641 174.711 175.328 0.039 0.000 1.145 41 H CA -0.286 55.785 56.048 0.038 0.000 0.964 41 H CB 0.468 30.251 29.762 0.035 0.000 1.722 41 H HN -0.012 nan 8.280 nan 0.000 0.573 42 K N 1.436 121.895 120.400 0.098 0.000 2.182 42 K HA 0.432 4.752 4.320 -0.000 0.000 0.262 42 K C -0.184 176.451 176.600 0.058 0.000 0.957 42 K CA -0.827 55.507 56.287 0.078 0.000 0.842 42 K CB 3.126 35.662 32.500 0.059 0.000 1.099 42 K HN -0.098 nan 8.250 nan 0.000 0.438 43 V N 4.959 124.907 119.914 0.057 0.000 2.409 43 V HA 0.463 4.583 4.120 -0.000 0.000 0.291 43 V C -0.007 176.106 176.094 0.030 0.000 1.020 43 V CA -0.777 61.550 62.300 0.044 0.000 0.848 43 V CB 1.319 33.176 31.823 0.057 0.000 0.990 43 V HN 0.583 nan 8.190 nan 0.000 0.430 44 I N 3.587 124.159 120.570 0.004 0.000 2.530 44 I HA 0.738 4.908 4.170 -0.000 0.000 0.297 44 I C 0.372 176.468 176.117 -0.035 0.000 1.011 44 I CA -0.713 60.576 61.300 -0.018 0.000 1.107 44 I CB 2.034 40.013 38.000 -0.036 0.000 1.285 44 I HN 0.640 nan 8.210 nan 0.000 0.436 45 A N 3.665 126.456 122.820 -0.047 0.000 2.290 45 A HA 0.530 4.850 4.320 -0.000 0.000 0.310 45 A C -0.121 177.377 177.584 -0.143 0.000 1.202 45 A CA -0.318 51.673 52.037 -0.077 0.000 0.837 45 A CB 0.926 19.895 19.000 -0.052 0.000 1.139 45 A HN 0.609 nan 8.150 nan 0.000 0.509 46 S N 1.913 117.514 115.700 -0.165 0.000 2.528 46 S HA 0.399 4.869 4.470 -0.000 0.000 0.303 46 S C -0.758 173.687 174.600 -0.258 0.000 1.123 46 S CA -0.489 57.638 58.200 -0.122 0.000 1.138 46 S CB -0.567 62.599 63.200 -0.055 0.000 0.984 46 S HN 0.715 nan 8.310 nan 0.000 0.474 47 C N 6.193 125.268 119.300 -0.376 0.000 2.206 47 C HA 0.520 4.980 4.460 -0.000 0.000 0.324 47 C C -0.565 174.117 174.990 -0.514 0.000 1.120 47 C CA -0.873 57.644 59.018 -0.834 0.000 1.546 47 C CB -1.736 25.549 27.740 -0.758 0.000 2.023 47 C HN 0.793 nan 8.230 nan 0.000 0.448 48 F N 2.830 122.495 119.950 -0.475 0.000 2.308 48 F HA 0.383 4.910 4.527 -0.000 0.000 0.370 48 F C 0.602 176.392 175.800 -0.016 0.000 1.100 48 F CA -1.050 56.876 58.000 -0.123 0.000 1.108 48 F CB 0.337 39.296 39.000 -0.069 0.000 1.293 48 F HN 0.532 nan 8.300 nan 0.000 0.478 49 F N 0.520 120.529 119.950 0.100 0.000 2.811 49 F HA 0.141 4.668 4.527 -0.000 0.000 0.301 49 F C 0.891 176.668 175.800 -0.039 0.000 1.151 49 F CA 0.063 58.078 58.000 0.025 0.000 1.412 49 F CB -0.159 38.695 39.000 -0.242 0.000 1.113 49 F HN 0.352 nan 8.300 nan 0.000 0.579 50 E N 0.003 120.326 120.200 0.204 0.000 2.383 50 E HA 0.659 5.009 4.350 -0.000 0.000 0.275 50 E C -0.738 175.981 176.600 0.198 0.000 0.918 50 E CA -1.093 55.392 56.400 0.142 0.000 0.764 50 E CB 1.931 31.684 29.700 0.090 0.000 1.252 50 E HN -0.031 nan 8.360 nan 0.000 0.449 51 A N 1.608 124.510 122.820 0.136 0.000 2.507 51 A HA 0.425 4.745 4.320 -0.000 0.000 0.235 51 A C -0.104 177.578 177.584 0.164 0.000 1.070 51 A CA 0.761 52.872 52.037 0.123 0.000 0.768 51 A CB 0.437 19.483 19.000 0.077 0.000 1.011 51 A HN 0.427 nan 8.150 nan 0.000 0.502 52 S N -0.452 115.310 115.700 0.102 0.000 2.604 52 S HA 0.487 4.957 4.470 -0.000 0.000 0.296 52 S C 0.128 174.715 174.600 -0.023 0.000 1.097 52 S CA 0.134 58.386 58.200 0.086 0.000 0.883 52 S CB 0.707 64.014 63.200 0.178 0.000 1.081 52 S HN 0.879 nan 8.310 nan 0.000 0.448 53 T N 3.837 118.399 114.554 0.013 0.000 3.182 53 T HA 0.219 4.569 4.350 -0.000 0.000 0.244 53 T C 1.708 176.407 174.700 -0.001 0.000 0.981 53 T CA 0.116 62.209 62.100 -0.011 0.000 1.182 53 T CB -0.181 68.700 68.868 0.021 0.000 1.043 53 T HN 0.541 nan 8.240 nan 0.000 0.424 54 R N 1.147 121.680 120.500 0.055 0.000 2.062 54 R HA 0.047 4.387 4.340 -0.000 0.000 0.229 54 R C 2.603 178.954 176.300 0.086 0.000 1.128 54 R CA 1.733 57.873 56.100 0.067 0.000 0.960 54 R CB -0.617 29.743 30.300 0.099 0.000 0.855 54 R HN 0.258 nan 8.270 nan 0.000 0.432 55 T N 0.553 115.209 114.554 0.170 0.000 2.737 55 T HA -0.151 4.199 4.350 -0.000 0.000 0.265 55 T C 1.779 176.648 174.700 0.280 0.000 1.038 55 T CA 1.345 63.627 62.100 0.302 0.000 1.144 55 T CB -0.164 69.016 68.868 0.520 0.000 0.866 55 T HN 0.246 nan 8.240 nan 0.000 0.434 56 R N 0.672 121.128 120.500 -0.073 0.000 2.062 56 R HA 0.045 4.385 4.340 -0.000 0.000 0.231 56 R C 2.451 178.664 176.300 -0.145 0.000 1.136 56 R CA 1.098 56.915 56.100 -0.472 0.000 0.948 56 R CB -0.439 29.068 30.300 -1.322 0.000 0.845 56 R HN 0.330 nan 8.270 nan 0.000 0.430 57 L N 0.890 122.042 121.223 -0.118 0.000 2.083 57 L HA -0.162 4.178 4.340 -0.000 0.000 0.209 57 L C 2.656 179.524 176.870 -0.005 0.000 1.083 57 L CA 1.690 56.499 54.840 -0.052 0.000 0.752 57 L CB -0.515 41.516 42.059 -0.046 0.000 0.899 57 L HN 0.419 nan 8.230 nan 0.000 0.433 58 S N -0.731 114.971 115.700 0.004 0.000 2.387 58 S HA -0.134 4.336 4.470 -0.000 0.000 0.226 58 S C 1.925 176.515 174.600 -0.016 0.000 1.026 58 S CA 0.486 58.663 58.200 -0.038 0.000 0.972 58 S CB -0.635 62.518 63.200 -0.079 0.000 0.814 58 S HN 0.209 nan 8.310 nan 0.000 0.477 59 F N 2.505 122.449 119.950 -0.011 0.000 2.102 59 F HA 0.078 4.605 4.527 -0.000 0.000 0.298 59 F C 2.620 178.393 175.800 -0.045 0.000 1.105 59 F CA 1.421 59.424 58.000 0.005 0.000 1.239 59 F CB -0.496 38.556 39.000 0.086 0.000 0.991 59 F HN 0.277 nan 8.300 nan 0.000 0.474 60 E N -1.237 119.060 120.200 0.161 0.000 2.150 60 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 60 E C 2.054 178.651 176.600 -0.005 0.000 0.985 60 E CA 1.558 57.966 56.400 0.012 0.000 0.814 60 E CB -0.198 29.504 29.700 0.004 0.000 0.752 60 E HN 0.313 nan 8.360 nan 0.000 0.466 61 T N 0.246 114.831 114.554 0.053 0.000 2.857 61 T HA -0.078 4.272 4.350 -0.000 0.000 0.266 61 T C 2.090 176.805 174.700 0.025 0.000 1.048 61 T CA 0.975 63.119 62.100 0.073 0.000 1.139 61 T CB -0.058 68.815 68.868 0.008 0.000 0.874 61 T HN 0.029 nan 8.240 nan 0.000 0.455 62 S N 1.429 117.117 115.700 -0.019 0.000 2.368 62 S HA -0.033 4.437 4.470 -0.000 0.000 0.225 62 S C 2.102 176.700 174.600 -0.003 0.000 1.030 62 S CA 1.158 59.338 58.200 -0.034 0.000 0.999 62 S CB -0.361 62.803 63.200 -0.061 0.000 0.844 62 S HN 0.435 nan 8.310 nan 0.000 0.459 63 M N 0.419 120.002 119.600 -0.027 0.000 2.159 63 M HA -0.129 4.351 4.480 -0.000 0.000 0.263 63 M C 2.013 178.248 176.300 -0.109 0.000 1.063 63 M CA 1.292 56.538 55.300 -0.090 0.000 1.110 63 M CB -0.517 31.973 32.600 -0.183 0.000 1.374 63 M HN 0.326 nan 8.290 nan 0.000 0.411 64 H N -0.212 118.871 119.070 0.022 0.000 2.395 64 H HA 0.064 4.620 4.556 -0.000 0.000 0.299 64 H C 2.166 177.496 175.328 0.003 0.000 1.070 64 H CA 1.020 57.072 56.048 0.008 0.000 1.356 64 H CB -0.175 29.588 29.762 0.000 0.000 1.401 64 H HN 0.217 nan 8.280 nan 0.000 0.524 65 R N 0.753 121.319 120.500 0.110 0.000 2.193 65 R HA -0.011 4.329 4.340 -0.000 0.000 0.229 65 R C 1.936 178.268 176.300 0.053 0.000 1.110 65 R CA 0.407 56.545 56.100 0.065 0.000 0.988 65 R CB -0.423 29.898 30.300 0.034 0.000 0.871 65 R HN 0.341 nan 8.270 nan 0.000 0.458 66 L N -0.718 120.532 121.223 0.046 0.000 2.607 66 L HA 0.215 4.555 4.340 -0.000 0.000 0.228 66 L C 0.979 177.865 176.870 0.027 0.000 1.123 66 L CA 0.415 55.276 54.840 0.036 0.000 0.890 66 L CB 0.219 42.299 42.059 0.035 0.000 1.103 66 L HN 0.335 nan 8.230 nan 0.000 0.468 67 G N 0.185 109.009 108.800 0.040 0.000 2.175 67 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.244 67 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.244 67 G C 0.383 175.296 174.900 0.023 0.000 0.982 67 G CA 0.064 45.178 45.100 0.025 0.000 0.641 67 G HN 0.475 nan 8.290 nan 0.000 0.527 68 A N -0.261 122.574 122.820 0.025 0.000 2.257 68 A HA 0.861 5.181 4.320 -0.000 0.000 0.289 68 A C 0.670 178.271 177.584 0.029 0.000 1.095 68 A CA 0.735 52.779 52.037 0.012 0.000 0.836 68 A CB 0.889 19.882 19.000 -0.012 0.000 1.111 68 A HN 0.947 nan 8.150 nan 0.000 0.497 69 S N -1.303 114.414 115.700 0.029 0.000 2.638 69 S HA 0.638 5.108 4.470 -0.000 0.000 0.298 69 S C -0.683 173.914 174.600 -0.006 0.000 1.111 69 S CA -0.469 57.768 58.200 0.063 0.000 1.027 69 S CB 1.511 64.757 63.200 0.076 0.000 1.064 69 S HN 0.636 nan 8.310 nan 0.000 0.525 70 V N 2.476 122.402 119.914 0.019 0.000 2.656 70 V HA 0.753 4.873 4.120 -0.000 0.000 0.307 70 V C -0.393 175.711 176.094 0.017 0.000 1.051 70 V CA -0.756 61.530 62.300 -0.024 0.000 0.893 70 V CB 1.424 33.195 31.823 -0.085 0.000 0.999 70 V HN 0.759 nan 8.190 nan 0.000 0.426 71 V N 0.979 120.891 119.914 -0.003 0.000 3.078 71 V HA 1.162 5.282 4.120 -0.000 0.000 0.311 71 V C 0.045 176.118 176.094 -0.035 0.000 1.138 71 V CA 0.207 62.513 62.300 0.009 0.000 1.007 71 V CB 1.519 33.363 31.823 0.034 0.000 1.045 71 V HN 1.654 nan 8.190 nan 0.000 0.432 72 G N 1.463 110.249 108.800 -0.024 0.000 2.356 72 G HA2 0.519 4.479 3.960 -0.000 0.000 0.266 72 G HA3 0.519 4.479 3.960 -0.000 0.000 0.266 72 G C -1.519 173.357 174.900 -0.039 0.000 1.312 72 G CA -0.074 44.926 45.100 -0.167 0.000 0.922 72 G HN 2.196 nan 8.290 nan 0.000 0.480 73 F N -1.376 118.543 119.950 -0.051 0.000 2.641 73 F HA 0.731 5.258 4.527 -0.000 0.000 0.308 73 F C 0.521 176.292 175.800 -0.048 0.000 1.105 73 F CA -0.407 57.551 58.000 -0.071 0.000 0.964 73 F CB 1.798 40.725 39.000 -0.123 0.000 1.294 73 F HN 0.757 nan 8.300 nan 0.000 0.442 74 S N -0.910 114.875 115.700 0.141 0.000 2.568 74 S HA 0.371 4.841 4.470 -0.000 0.000 0.232 74 S C -0.722 173.962 174.600 0.140 0.000 0.975 74 S CA 0.064 58.318 58.200 0.091 0.000 0.949 74 S CB -0.431 62.751 63.200 -0.030 0.000 0.829 74 S HN 0.764 nan 8.310 nan 0.000 0.479 75 D N 0.992 121.502 120.400 0.183 0.000 2.688 75 D HA 0.223 4.863 4.640 -0.000 0.000 0.210 75 D C 0.063 176.377 176.300 0.023 0.000 1.333 75 D CA -0.237 53.824 54.000 0.101 0.000 0.920 75 D CB 1.486 42.316 40.800 0.051 0.000 1.554 75 D HN 0.012 nan 8.370 nan 0.000 0.579 76 S N 1.957 117.653 115.700 -0.006 0.000 3.009 76 S HA 0.290 4.760 4.470 -0.000 0.000 0.243 76 S C 1.225 175.764 174.600 -0.101 0.000 1.012 76 S CA 0.224 58.347 58.200 -0.128 0.000 1.113 76 S CB 0.240 63.488 63.200 0.081 0.000 0.827 76 S HN 0.476 nan 8.310 nan 0.000 0.495 77 A N 1.846 124.616 122.820 -0.082 0.000 2.197 77 A HA 0.251 4.571 4.320 -0.000 0.000 0.210 77 A C 1.798 179.334 177.584 -0.080 0.000 1.180 77 A CA -0.086 51.915 52.037 -0.060 0.000 0.846 77 A CB 0.017 19.000 19.000 -0.029 0.000 0.884 77 A HN 0.568 nan 8.150 nan 0.000 0.487 78 N N 0.436 119.069 118.700 -0.112 0.000 2.254 78 N HA 0.016 4.756 4.740 -0.000 0.000 0.190 78 N C 0.448 175.862 175.510 -0.161 0.000 1.107 78 N CA 0.908 53.896 53.050 -0.103 0.000 0.869 78 N CB 0.253 38.701 38.487 -0.066 0.000 0.983 78 N HN 0.557 nan 8.380 nan 0.000 0.487 79 T N -1.751 112.634 114.554 -0.282 0.000 2.904 79 T HA 0.260 4.610 4.350 -0.000 0.000 0.290 79 T C 1.215 175.799 174.700 -0.194 0.000 1.018 79 T CA -0.469 61.419 62.100 -0.355 0.000 1.075 79 T CB 1.626 70.038 68.868 -0.760 0.000 0.986 79 T HN -0.175 nan 8.240 nan 0.000 0.523 80 S N 0.825 116.443 115.700 -0.137 0.000 2.595 80 S HA 0.002 4.471 4.470 -0.000 0.000 0.235 80 S C 1.607 176.172 174.600 -0.059 0.000 0.974 80 S CA 0.055 58.210 58.200 -0.074 0.000 0.942 80 S CB -0.624 62.550 63.200 -0.043 0.000 0.766 80 S HN 0.651 nan 8.310 nan 0.000 0.536 81 L N 0.698 121.878 121.223 -0.072 0.000 2.179 81 L HA 0.072 4.412 4.340 -0.000 0.000 0.208 81 L C 2.081 178.942 176.870 -0.015 0.000 1.096 81 L CA 1.132 55.962 54.840 -0.016 0.000 0.779 81 L CB -0.389 41.708 42.059 0.062 0.000 0.922 81 L HN 0.419 nan 8.230 nan 0.000 0.443 82 G N -1.566 107.209 108.800 -0.041 0.000 2.651 82 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.207 82 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.207 82 G C 1.366 176.246 174.900 -0.034 0.000 1.131 82 G CA -0.197 44.886 45.100 -0.029 0.000 0.816 82 G HN -0.023 nan 8.290 nan 0.000 0.534 83 K N 0.408 120.779 120.400 -0.047 0.000 2.487 83 K HA 0.182 4.502 4.320 -0.000 0.000 0.192 83 K C 0.921 177.502 176.600 -0.031 0.000 1.027 83 K CA 0.394 56.658 56.287 -0.038 0.000 1.054 83 K CB 0.321 32.794 32.500 -0.045 0.000 0.824 83 K HN 0.295 nan 8.250 nan 0.000 0.510 84 K N -1.144 119.238 120.400 -0.030 0.000 2.608 84 K HA 0.107 4.427 4.320 -0.000 0.000 0.209 84 K C -0.210 176.377 176.600 -0.022 0.000 1.369 84 K CA 0.226 56.498 56.287 -0.024 0.000 1.029 84 K CB 1.600 34.086 32.500 -0.024 0.000 1.139 84 K HN 0.117 nan 8.250 nan 0.000 0.623 85 G N 2.991 111.778 108.800 -0.022 0.000 2.686 85 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.211 85 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.211 85 G C -0.697 174.189 174.900 -0.023 0.000 0.829 85 G CA 0.283 45.371 45.100 -0.020 0.000 0.993 85 G HN 0.325 nan 8.290 nan 0.000 0.330 86 E N 1.212 121.398 120.200 -0.023 0.000 2.314 86 E HA 0.689 5.039 4.350 -0.000 0.000 0.272 86 E C 0.800 177.376 176.600 -0.039 0.000 0.884 86 E CA -0.327 56.055 56.400 -0.030 0.000 0.753 86 E CB 1.441 31.127 29.700 -0.023 0.000 1.213 86 E HN 0.699 nan 8.360 nan 0.000 0.432 87 T N 0.857 115.367 114.554 -0.073 0.000 2.828 87 T HA 0.097 4.447 4.350 -0.000 0.000 0.290 87 T C 1.048 175.668 174.700 -0.133 0.000 1.019 87 T CA -0.631 61.400 62.100 -0.114 0.000 1.031 87 T CB 0.827 69.597 68.868 -0.164 0.000 1.001 87 T HN 0.461 nan 8.240 nan 0.000 0.531 88 L N 1.290 122.405 121.223 -0.181 0.000 2.313 88 L HA 0.283 4.623 4.340 -0.000 0.000 0.214 88 L C 2.549 179.250 176.870 -0.282 0.000 1.119 88 L CA 1.754 56.477 54.840 -0.194 0.000 0.809 88 L CB -1.373 40.512 42.059 -0.290 0.000 0.933 88 L HN 0.920 nan 8.230 nan 0.000 0.449 89 A N -0.978 121.537 122.820 -0.508 0.000 1.968 89 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 89 A C 1.912 179.142 177.584 -0.591 0.000 1.169 89 A CA 1.631 53.039 52.037 -1.048 0.000 0.638 89 A CB -0.523 17.370 19.000 -1.846 0.000 0.812 89 A HN 0.456 nan 8.150 nan 0.000 0.446 90 D N -0.827 119.372 120.400 -0.335 0.000 2.162 90 D HA -0.044 4.596 4.640 -0.000 0.000 0.203 90 D C 1.946 178.192 176.300 -0.091 0.000 0.967 90 D CA 1.635 55.533 54.000 -0.171 0.000 0.840 90 D CB -0.487 40.243 40.800 -0.117 0.000 0.972 90 D HN 0.334 nan 8.370 nan 0.000 0.482 91 T N 0.934 115.456 114.554 -0.052 0.000 2.833 91 T HA -0.062 4.288 4.350 -0.000 0.000 0.269 91 T C 1.781 176.511 174.700 0.049 0.000 1.054 91 T CA 0.502 62.631 62.100 0.047 0.000 1.135 91 T CB 0.134 69.109 68.868 0.179 0.000 0.869 91 T HN 0.099 nan 8.240 nan 0.000 0.466 92 I N 1.022 121.598 120.570 0.010 0.000 2.584 92 I HA 0.042 4.212 4.170 -0.000 0.000 0.255 92 I C 2.403 178.522 176.117 0.004 0.000 1.145 92 I CA 0.770 62.088 61.300 0.030 0.000 1.462 92 I CB -1.075 36.958 38.000 0.054 0.000 1.102 92 I HN 0.148 nan 8.210 nan 0.000 0.433 93 S N 1.110 116.803 115.700 -0.011 0.000 2.419 93 S HA -0.096 4.374 4.470 -0.000 0.000 0.233 93 S C 2.076 176.627 174.600 -0.081 0.000 1.016 93 S CA 1.481 59.684 58.200 0.005 0.000 0.974 93 S CB -0.181 63.031 63.200 0.019 0.000 0.786 93 S HN 0.484 nan 8.310 nan 0.000 0.492 94 V N -0.687 119.141 119.914 -0.144 0.000 2.581 94 V HA 0.205 4.325 4.120 -0.000 0.000 0.240 94 V C 1.814 177.509 176.094 -0.664 0.000 1.054 94 V CA 0.525 62.632 62.300 -0.322 0.000 1.076 94 V CB -0.879 30.815 31.823 -0.214 0.000 0.748 94 V HN 0.379 nan 8.190 nan 0.000 0.474 95 I N 2.945 123.280 120.570 -0.391 0.000 2.335 95 I HA -0.200 3.970 4.170 -0.000 0.000 0.251 95 I C 2.610 178.578 176.117 -0.249 0.000 1.129 95 I CA 2.047 63.156 61.300 -0.318 0.000 1.402 95 I CB -0.431 37.568 38.000 -0.001 0.000 1.069 95 I HN 0.572 nan 8.210 nan 0.000 0.424 96 S N -0.703 114.894 115.700 -0.173 0.000 2.607 96 S HA -0.071 4.399 4.470 -0.000 0.000 0.224 96 S C 1.720 176.269 174.600 -0.085 0.000 0.969 96 S CA 0.852 59.006 58.200 -0.077 0.000 0.927 96 S CB -0.764 62.424 63.200 -0.019 0.000 0.772 96 S HN 0.591 nan 8.310 nan 0.000 0.533 97 T N -2.353 112.074 114.554 -0.211 0.000 3.060 97 T HA 0.233 4.583 4.350 -0.000 0.000 0.249 97 T C 1.038 175.811 174.700 0.123 0.000 1.079 97 T CA -0.138 61.915 62.100 -0.078 0.000 1.013 97 T CB -0.354 68.455 68.868 -0.098 0.000 0.975 97 T HN 0.405 nan 8.240 nan 0.000 0.518 98 Y N 1.823 122.143 120.300 0.035 0.000 2.539 98 Y HA 0.462 5.012 4.550 -0.000 0.000 0.284 98 Y C 1.419 177.335 175.900 0.026 0.000 1.134 98 Y CA -1.080 57.039 58.100 0.031 0.000 1.251 98 Y CB -0.595 37.886 38.460 0.034 0.000 1.260 98 Y HN 0.263 nan 8.280 nan 0.000 0.528 99 V N -1.629 118.391 119.914 0.177 0.000 3.211 99 V HA 0.422 4.542 4.120 -0.000 0.000 0.319 99 V C 0.498 176.629 176.094 0.061 0.000 1.096 99 V CA -0.696 61.666 62.300 0.102 0.000 1.029 99 V CB 1.686 33.554 31.823 0.074 0.000 1.137 99 V HN 0.107 nan 8.190 nan 0.000 0.453 100 D N 0.892 121.320 120.400 0.046 0.000 2.350 100 D HA 0.475 5.115 4.640 -0.000 0.000 0.213 100 D C 0.515 176.821 176.300 0.010 0.000 1.031 100 D CA 1.381 55.400 54.000 0.030 0.000 0.861 100 D CB 1.253 42.077 40.800 0.040 0.000 0.926 100 D HN 0.981 nan 8.370 nan 0.000 0.520 101 A N 0.449 123.273 122.820 0.006 0.000 2.590 101 A HA 0.522 4.842 4.320 -0.000 0.000 0.296 101 A C -1.656 175.913 177.584 -0.025 0.000 1.050 101 A CA -0.638 51.395 52.037 -0.007 0.000 0.697 101 A CB 0.756 19.751 19.000 -0.008 0.000 1.277 101 A HN 0.021 nan 8.150 nan 0.000 0.411 102 I N 1.885 122.436 120.570 -0.032 0.000 2.382 102 I HA 0.435 4.605 4.170 -0.000 0.000 0.286 102 I C -0.652 175.387 176.117 -0.131 0.000 1.002 102 I CA -0.921 60.339 61.300 -0.067 0.000 1.135 102 I CB 1.874 39.858 38.000 -0.027 0.000 1.288 102 I HN 0.369 nan 8.210 nan 0.000 0.448 103 V N 7.620 127.397 119.914 -0.230 0.000 2.394 103 V HA 0.509 4.629 4.120 -0.000 0.000 0.282 103 V C -0.042 175.839 176.094 -0.355 0.000 1.031 103 V CA -0.404 61.660 62.300 -0.393 0.000 0.881 103 V CB 1.545 32.934 31.823 -0.724 0.000 0.982 103 V HN 0.724 nan 8.190 nan 0.000 0.451 104 M N 6.224 125.615 119.600 -0.348 0.000 2.378 104 M HA 0.651 5.131 4.480 -0.000 0.000 0.289 104 M C -1.289 174.769 176.300 -0.403 0.000 1.136 104 M CA -0.735 54.361 55.300 -0.340 0.000 0.917 104 M CB 2.366 34.934 32.600 -0.054 0.000 1.669 104 M HN 0.669 nan 8.290 nan 0.000 0.461 105 R N 3.262 123.435 120.500 -0.546 0.000 2.534 105 R HA 0.540 4.880 4.340 -0.000 0.000 0.301 105 R C -1.908 174.394 176.300 0.003 0.000 0.961 105 R CA -0.396 55.477 56.100 -0.378 0.000 0.871 105 R CB 1.317 31.231 30.300 -0.643 0.000 1.170 105 R HN 0.890 nan 8.270 nan 0.000 0.446 106 H N 4.659 123.685 119.070 -0.073 0.000 2.895 106 H HA 0.324 4.880 4.556 -0.000 0.000 0.373 106 H C -2.225 173.073 175.328 -0.051 0.000 1.174 106 H CA -2.155 53.856 56.048 -0.061 0.000 1.144 106 H CB 2.909 32.523 29.762 -0.246 0.000 1.793 106 H HN 0.445 nan 8.280 nan 0.000 0.551 107 P HA -0.034 nan 4.420 nan 0.000 0.229 107 P C -0.273 177.127 177.300 0.168 0.000 1.160 107 P CA 0.621 63.775 63.100 0.090 0.000 0.777 107 P CB 1.014 32.707 31.700 -0.011 0.000 0.814 108 Q N 1.054 121.053 119.800 0.331 0.000 2.271 108 Q HA 0.153 4.493 4.340 -0.000 0.000 0.258 108 Q C 0.206 176.188 176.000 -0.030 0.000 0.936 108 Q CA -0.436 55.407 55.803 0.067 0.000 0.909 108 Q CB 0.899 29.617 28.738 -0.034 0.000 1.253 108 Q HN 0.170 nan 8.270 nan 0.000 0.440 109 E N 1.065 121.254 120.200 -0.018 0.000 2.413 109 E HA 0.187 4.537 4.350 -0.000 0.000 0.263 109 E C 0.532 177.083 176.600 -0.082 0.000 1.015 109 E CA 0.650 57.032 56.400 -0.031 0.000 0.916 109 E CB 0.336 30.032 29.700 -0.008 0.000 0.947 109 E HN 0.845 nan 8.360 nan 0.000 0.440 110 G N 1.812 110.561 108.800 -0.085 0.000 2.199 110 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.254 110 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.254 110 G C 1.059 175.870 174.900 -0.148 0.000 0.982 110 G CA 0.798 45.836 45.100 -0.104 0.000 0.632 110 G HN 0.803 nan 8.290 nan 0.000 0.529 111 A N 0.639 123.331 122.820 -0.214 0.000 1.892 111 A HA 0.220 4.540 4.320 -0.000 0.000 0.218 111 A C 2.885 180.335 177.584 -0.222 0.000 1.188 111 A CA 3.316 55.147 52.037 -0.344 0.000 0.631 111 A CB -1.044 17.621 19.000 -0.558 0.000 0.822 111 A HN 1.885 nan 8.150 nan 0.000 0.447 112 A N -0.790 121.940 122.820 -0.150 0.000 1.933 112 A HA -0.116 4.204 4.320 -0.000 0.000 0.218 112 A C 2.171 179.678 177.584 -0.127 0.000 1.175 112 A CA 2.085 54.052 52.037 -0.116 0.000 0.628 112 A CB -0.406 18.546 19.000 -0.080 0.000 0.814 112 A HN 0.487 nan 8.150 nan 0.000 0.444 113 R N -0.234 120.197 120.500 -0.115 0.000 2.075 113 R HA -0.050 4.290 4.340 -0.000 0.000 0.232 113 R C 2.011 178.245 176.300 -0.110 0.000 1.126 113 R CA 1.371 57.401 56.100 -0.117 0.000 0.963 113 R CB -0.697 29.548 30.300 -0.091 0.000 0.858 113 R HN 0.413 nan 8.270 nan 0.000 0.435 114 L N 0.385 121.560 121.223 -0.081 0.000 1.989 114 L HA -0.124 4.216 4.340 -0.000 0.000 0.211 114 L C 1.992 178.912 176.870 0.083 0.000 1.071 114 L CA 2.522 57.364 54.840 0.003 0.000 0.749 114 L CB -1.558 40.481 42.059 -0.034 0.000 0.890 114 L HN 0.353 nan 8.230 nan 0.000 0.431 115 A N -0.204 122.617 122.820 0.001 0.000 1.903 115 A HA -0.306 4.014 4.320 -0.000 0.000 0.219 115 A C 2.288 179.859 177.584 -0.021 0.000 1.191 115 A CA 3.132 55.188 52.037 0.031 0.000 0.638 115 A CB -1.371 17.605 19.000 -0.040 0.000 0.823 115 A HN 0.697 nan 8.150 nan 0.000 0.451 116 T N -1.839 112.592 114.554 -0.204 0.000 2.897 116 T HA -0.174 4.176 4.350 -0.000 0.000 0.271 116 T C 1.401 175.972 174.700 -0.215 0.000 1.084 116 T CA 1.700 63.557 62.100 -0.405 0.000 1.123 116 T CB -0.515 67.893 68.868 -0.766 0.000 0.865 116 T HN 0.685 nan 8.240 nan 0.000 0.496 117 E N -0.014 120.062 120.200 -0.207 0.000 2.285 117 E HA 0.075 4.425 4.350 -0.000 0.000 0.194 117 E C 0.731 176.977 176.600 -0.591 0.000 0.997 117 E CA 0.701 56.860 56.400 -0.401 0.000 0.845 117 E CB -0.086 29.291 29.700 -0.539 0.000 0.782 117 E HN 0.663 nan 8.360 nan 0.000 0.491 118 F N 0.142 120.053 119.950 -0.065 0.000 2.661 118 F HA 0.125 4.652 4.527 0.000 0.000 0.306 118 F C 0.575 176.352 175.800 -0.038 0.000 1.094 118 F CA -0.343 57.629 58.000 -0.048 0.000 1.254 118 F CB 0.891 39.859 39.000 -0.053 0.000 1.040 118 F HN -0.195 nan 8.300 nan 0.000 0.562 119 S N 0.064 115.808 115.700 0.074 0.000 2.328 119 S HA 0.521 4.991 4.470 -0.000 0.000 0.204 119 S C 0.369 175.002 174.600 0.055 0.000 1.475 119 S CA -0.694 57.545 58.200 0.065 0.000 1.148 119 S CB 0.358 63.599 63.200 0.068 0.000 1.077 119 S HN 0.235 nan 8.310 nan 0.000 0.479 120 G N 3.090 111.908 108.800 0.030 0.000 2.151 120 G HA2 0.180 4.140 3.960 -0.000 0.000 0.269 120 G HA3 0.180 4.140 3.960 -0.000 0.000 0.269 120 G C 0.762 175.673 174.900 0.018 0.000 1.069 120 G CA 0.171 45.281 45.100 0.017 0.000 1.080 120 G HN 1.524 nan 8.290 nan 0.000 0.405 121 N N -1.235 117.474 118.700 0.016 0.000 2.681 121 N HA -0.233 4.507 4.740 -0.000 0.000 0.250 121 N C -0.288 175.200 175.510 -0.036 0.000 1.133 121 N CA 1.327 54.359 53.050 -0.030 0.000 0.732 121 N CB -1.819 36.642 38.487 -0.042 0.000 1.107 121 N HN 0.475 nan 8.380 nan 0.000 0.559 122 V N -0.002 119.925 119.914 0.023 0.000 2.370 122 V HA 0.467 4.587 4.120 -0.000 0.000 0.279 122 V C -1.949 174.192 176.094 0.079 0.000 1.029 122 V CA -1.704 60.607 62.300 0.019 0.000 0.870 122 V CB 1.439 33.280 31.823 0.030 0.000 0.984 122 V HN 0.046 nan 8.190 nan 0.000 0.451 123 P HA 0.099 nan 4.420 nan 0.000 0.265 123 P C -0.714 176.690 177.300 0.173 0.000 1.193 123 P CA 0.145 63.275 63.100 0.049 0.000 0.765 123 P CB 0.561 32.223 31.700 -0.063 0.000 0.823 124 V N 5.341 125.467 119.914 0.354 0.000 2.384 124 V HA 0.309 4.429 4.120 -0.000 0.000 0.287 124 V C 0.043 176.184 176.094 0.078 0.000 1.020 124 V CA -0.468 61.895 62.300 0.105 0.000 0.850 124 V CB 1.149 32.939 31.823 -0.055 0.000 0.987 124 V HN 0.335 nan 8.190 nan 0.000 0.436 125 L N 4.306 125.532 121.223 0.005 0.000 2.298 125 L HA 0.509 4.849 4.340 -0.000 0.000 0.284 125 L C 0.099 176.956 176.870 -0.020 0.000 1.013 125 L CA -0.605 54.251 54.840 0.025 0.000 0.824 125 L CB 1.376 43.454 42.059 0.032 0.000 1.221 125 L HN 0.534 nan 8.230 nan 0.000 0.418 126 N N 2.555 121.275 118.700 0.034 0.000 2.431 126 N HA 0.186 4.926 4.740 -0.000 0.000 0.265 126 N C 0.328 175.876 175.510 0.063 0.000 1.184 126 N CA 0.115 53.173 53.050 0.012 0.000 0.943 126 N CB 1.624 40.134 38.487 0.037 0.000 1.080 126 N HN 0.728 nan 8.380 nan 0.000 0.477 127 A N 2.460 125.246 122.820 -0.057 0.000 2.500 127 A HA 0.546 4.866 4.320 -0.000 0.000 0.267 127 A C 0.568 177.973 177.584 -0.298 0.000 1.290 127 A CA 0.219 52.244 52.037 -0.019 0.000 0.928 127 A CB -0.659 18.253 19.000 -0.147 0.000 1.066 127 A HN 0.910 nan 8.150 nan 0.000 0.516 128 G N 1.046 109.706 108.800 -0.234 0.000 3.162 128 G HA2 0.288 4.248 3.960 -0.000 0.000 0.599 128 G HA3 0.288 4.248 3.960 -0.000 0.000 0.599 128 G C -1.382 173.458 174.900 -0.100 0.000 1.335 128 G CA -0.247 44.697 45.100 -0.260 0.000 1.091 128 G HN 0.484 nan 8.290 nan 0.000 0.570 129 D N 1.824 122.206 120.400 -0.030 0.000 2.432 129 D HA 0.492 5.132 4.640 -0.000 0.000 0.265 129 D C 0.959 177.277 176.300 0.031 0.000 1.160 129 D CA -0.130 53.869 54.000 -0.001 0.000 0.911 129 D CB 0.686 41.471 40.800 -0.025 0.000 1.052 129 D HN 1.843 nan 8.370 nan 0.000 0.508 130 G N 2.863 111.692 108.800 0.047 0.000 2.144 130 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.251 130 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.251 130 G C 0.837 175.796 174.900 0.097 0.000 0.780 130 G CA 1.314 46.453 45.100 0.064 0.000 1.183 130 G HN 1.836 nan 8.290 nan 0.000 0.345 131 S N -0.909 114.863 115.700 0.119 0.000 3.146 131 S HA -0.387 4.083 4.470 -0.000 0.000 0.285 131 S C 1.383 176.136 174.600 0.254 0.000 1.293 131 S CA 2.088 60.406 58.200 0.196 0.000 1.137 131 S CB -1.676 61.702 63.200 0.297 0.000 1.357 131 S HN 2.003 nan 8.310 nan 0.000 0.678 132 N N 0.894 119.706 118.700 0.187 0.000 2.433 132 N HA 0.189 4.929 4.740 -0.000 0.000 0.213 132 N C 0.364 176.016 175.510 0.238 0.000 1.032 132 N CA 1.135 54.305 53.050 0.200 0.000 1.047 132 N CB 0.072 38.604 38.487 0.074 0.000 1.293 132 N HN 0.581 nan 8.380 nan 0.000 0.524 133 Q N -0.873 119.019 119.800 0.154 0.000 2.433 133 Q HA 0.250 4.590 4.340 -0.000 0.000 0.279 133 Q C -1.312 174.805 176.000 0.196 0.000 1.105 133 Q CA -0.488 55.416 55.803 0.169 0.000 0.815 133 Q CB 1.880 30.692 28.738 0.123 0.000 1.403 133 Q HN 0.527 nan 8.270 nan 0.000 0.435 134 H N 1.072 120.200 119.070 0.096 0.000 2.733 134 H HA 0.259 4.815 4.556 -0.000 0.000 0.230 134 H C -2.301 173.092 175.328 0.108 0.000 1.402 134 H CA -1.896 54.214 56.048 0.104 0.000 1.464 134 H CB 0.647 30.471 29.762 0.103 0.000 1.877 134 H HN 0.228 nan 8.280 nan 0.000 0.593 135 P HA -0.156 nan 4.420 nan 0.000 0.215 135 P C 1.634 179.010 177.300 0.127 0.000 1.153 135 P CA 2.370 65.570 63.100 0.167 0.000 0.853 135 P CB 0.168 31.965 31.700 0.161 0.000 0.788 136 T N -3.451 111.211 114.554 0.180 0.000 2.962 136 T HA -0.154 4.196 4.350 -0.000 0.000 0.270 136 T C 1.953 176.614 174.700 -0.064 0.000 1.088 136 T CA 0.966 63.114 62.100 0.080 0.000 1.127 136 T CB -0.745 68.201 68.868 0.130 0.000 0.883 136 T HN 0.000 nan 8.240 nan 0.000 0.493 137 Q N 1.312 120.953 119.800 -0.264 0.000 2.172 137 Q HA 0.020 4.360 4.340 -0.000 0.000 0.200 137 Q C 2.249 178.185 176.000 -0.107 0.000 0.964 137 Q CA 1.758 57.330 55.803 -0.385 0.000 0.855 137 Q CB -0.948 27.213 28.738 -0.960 0.000 0.918 137 Q HN 0.522 nan 8.270 nan 0.000 0.444 138 T N 0.615 115.139 114.554 -0.051 0.000 2.812 138 T HA -0.004 4.346 4.350 -0.000 0.000 0.264 138 T C 1.609 176.352 174.700 0.072 0.000 1.042 138 T CA 1.083 63.198 62.100 0.024 0.000 1.140 138 T CB -0.156 68.740 68.868 0.046 0.000 0.870 138 T HN 0.219 nan 8.240 nan 0.000 0.445 139 L N 0.932 122.198 121.223 0.071 0.000 2.046 139 L HA -0.024 4.316 4.340 -0.000 0.000 0.208 139 L C 2.488 179.438 176.870 0.132 0.000 1.077 139 L CA 1.119 56.021 54.840 0.103 0.000 0.747 139 L CB -0.581 41.521 42.059 0.072 0.000 0.896 139 L HN 0.289 nan 8.230 nan 0.000 0.432 140 L N -0.623 120.649 121.223 0.081 0.000 2.046 140 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 140 L C 2.076 179.076 176.870 0.216 0.000 1.077 140 L CA 1.641 56.551 54.840 0.117 0.000 0.747 140 L CB -0.371 41.708 42.059 0.033 0.000 0.896 140 L HN 0.269 nan 8.230 nan 0.000 0.432 141 D N 0.351 120.854 120.400 0.171 0.000 2.117 141 D HA -0.154 4.486 4.640 -0.000 0.000 0.198 141 D C 2.423 178.827 176.300 0.173 0.000 0.982 141 D CA 1.438 55.560 54.000 0.203 0.000 0.828 141 D CB -0.182 40.724 40.800 0.177 0.000 0.967 141 D HN 0.403 nan 8.370 nan 0.000 0.464 142 L N -0.070 121.240 121.223 0.144 0.000 2.012 142 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 142 L C 2.426 179.362 176.870 0.110 0.000 1.073 142 L CA 0.876 55.773 54.840 0.095 0.000 0.748 142 L CB -0.490 41.639 42.059 0.116 0.000 0.891 142 L HN -0.044 nan 8.230 nan 0.000 0.431 143 F N 0.956 120.943 119.950 0.062 0.000 2.065 143 F HA -0.323 4.204 4.527 -0.000 0.000 0.298 143 F C 2.568 178.423 175.800 0.091 0.000 1.112 143 F CA 2.386 60.432 58.000 0.076 0.000 1.212 143 F CB -0.570 38.496 39.000 0.110 0.000 0.975 143 F HN -0.022 nan 8.300 nan 0.000 0.476 144 T N 1.385 116.092 114.554 0.255 0.000 2.684 144 T HA -0.212 4.138 4.350 -0.000 0.000 0.267 144 T C 2.149 176.869 174.700 0.034 0.000 1.036 144 T CA 1.972 64.200 62.100 0.213 0.000 1.148 144 T CB -0.541 68.541 68.868 0.356 0.000 0.863 144 T HN 0.274 nan 8.240 nan 0.000 0.436 145 I N 0.884 121.469 120.570 0.025 0.000 2.163 145 I HA -0.252 3.918 4.170 -0.000 0.000 0.243 145 I C 2.889 178.922 176.117 -0.140 0.000 1.085 145 I CA 1.553 62.821 61.300 -0.052 0.000 1.347 145 I CB -0.436 37.540 38.000 -0.040 0.000 1.044 145 I HN 0.318 nan 8.210 nan 0.000 0.408 146 Q N 0.854 120.551 119.800 -0.173 0.000 2.124 146 Q HA -0.279 4.061 4.340 -0.000 0.000 0.202 146 Q C 2.156 178.003 176.000 -0.256 0.000 0.977 146 Q CA 1.787 57.457 55.803 -0.221 0.000 0.850 146 Q CB -0.053 28.547 28.738 -0.230 0.000 0.901 146 Q HN 0.475 nan 8.270 nan 0.000 0.429 147 E N -0.634 119.371 120.200 -0.326 0.000 2.077 147 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 147 E C 1.748 178.213 176.600 -0.225 0.000 0.989 147 E CA 1.774 57.993 56.400 -0.301 0.000 0.800 147 E CB 0.057 29.577 29.700 -0.300 0.000 0.746 147 E HN 0.570 nan 8.360 nan 0.000 0.452 148 T N -2.162 112.234 114.554 -0.263 0.000 3.035 148 T HA 0.036 4.386 4.350 -0.000 0.000 0.259 148 T C 1.653 176.191 174.700 -0.270 0.000 1.078 148 T CA 0.180 62.057 62.100 -0.371 0.000 1.132 148 T CB 0.294 68.791 68.868 -0.619 0.000 0.900 148 T HN 0.005 nan 8.240 nan 0.000 0.480 149 Q N 0.624 120.299 119.800 -0.208 0.000 2.392 149 Q HA 0.323 4.663 4.340 -0.000 0.000 0.219 149 Q C 1.810 177.725 176.000 -0.140 0.000 0.895 149 Q CA 0.827 56.533 55.803 -0.161 0.000 0.929 149 Q CB 0.349 29.005 28.738 -0.138 0.000 1.077 149 Q HN 0.731 nan 8.270 nan 0.000 0.532 150 G N 2.448 111.158 108.800 -0.150 0.000 2.136 150 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.242 150 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.242 150 G C 0.117 174.946 174.900 -0.118 0.000 0.989 150 G CA 0.619 45.643 45.100 -0.127 0.000 0.682 150 G HN 0.424 nan 8.290 nan 0.000 0.522 151 R N -2.445 117.969 120.500 -0.144 0.000 3.033 151 R HA 0.521 4.861 4.340 -0.000 0.000 0.284 151 R C -0.530 175.632 176.300 -0.230 0.000 0.997 151 R CA -0.901 55.106 56.100 -0.155 0.000 0.851 151 R CB -0.065 30.171 30.300 -0.107 0.000 1.297 151 R HN 0.244 nan 8.270 nan 0.000 0.518 152 L N 0.184 121.200 121.223 -0.345 0.000 2.966 152 L HA 0.291 4.631 4.340 -0.000 0.000 0.262 152 L C -0.386 176.246 176.870 -0.398 0.000 1.165 152 L CA -0.277 54.226 54.840 -0.562 0.000 0.978 152 L CB 0.417 41.712 42.059 -1.273 0.000 1.337 152 L HN 0.651 nan 8.230 nan 0.000 0.563 153 D N -1.249 119.051 120.400 -0.168 0.000 2.269 153 D HA 0.137 4.777 4.640 -0.000 0.000 0.244 153 D C -0.484 175.792 176.300 -0.041 0.000 0.992 153 D CA -0.575 53.417 54.000 -0.013 0.000 0.894 153 D CB 1.102 41.947 40.800 0.076 0.000 1.248 153 D HN -0.084 nan 8.370 nan 0.000 0.468 154 N N 0.264 118.945 118.700 -0.033 0.000 2.671 154 N HA -0.161 4.579 4.740 -0.000 0.000 0.261 154 N C -0.878 174.617 175.510 -0.024 0.000 1.053 154 N CA 0.550 53.579 53.050 -0.035 0.000 0.732 154 N CB -1.018 37.466 38.487 -0.004 0.000 0.887 154 N HN 0.500 nan 8.380 nan 0.000 0.546 155 L N 0.473 121.648 121.223 -0.080 0.000 2.354 155 L HA 0.447 4.787 4.340 -0.000 0.000 0.264 155 L C -0.124 176.697 176.870 -0.082 0.000 1.008 155 L CA -0.857 53.966 54.840 -0.030 0.000 0.819 155 L CB 1.714 43.718 42.059 -0.091 0.000 1.339 155 L HN 0.108 nan 8.230 nan 0.000 0.420 156 H N 0.817 119.822 119.070 -0.108 0.000 2.581 156 H HA 0.515 5.071 4.556 -0.000 0.000 0.308 156 H C -0.899 174.426 175.328 -0.005 0.000 1.040 156 H CA -0.375 55.646 56.048 -0.045 0.000 1.231 156 H CB 1.430 31.275 29.762 0.137 0.000 1.396 156 H HN 0.103 nan 8.280 nan 0.000 0.467 157 V N 2.536 122.424 119.914 -0.044 0.000 2.448 157 V HA 0.665 4.785 4.120 -0.000 0.000 0.295 157 V C 0.069 176.301 176.094 0.231 0.000 1.025 157 V CA -0.924 61.416 62.300 0.067 0.000 0.859 157 V CB 1.547 33.363 31.823 -0.011 0.000 0.988 157 V HN 0.901 nan 8.190 nan 0.000 0.431 158 A N 6.460 129.449 122.820 0.281 0.000 2.288 158 A HA 0.887 5.207 4.320 -0.000 0.000 0.320 158 A C -0.447 177.327 177.584 0.318 0.000 1.217 158 A CA -0.555 51.666 52.037 0.307 0.000 0.840 158 A CB 0.799 19.903 19.000 0.174 0.000 1.179 158 A HN 0.826 nan 8.150 nan 0.000 0.504 159 M N 3.466 123.299 119.600 0.390 0.000 2.072 159 M HA 0.385 4.865 4.480 -0.000 0.000 0.331 159 M C -1.046 175.418 176.300 0.272 0.000 1.004 159 M CA -0.459 55.063 55.300 0.372 0.000 0.952 159 M CB 1.642 34.471 32.600 0.382 0.000 1.511 159 M HN 0.401 nan 8.290 nan 0.000 0.422 160 V N 2.248 122.281 119.914 0.199 0.000 2.667 160 V HA 0.980 5.100 4.120 -0.000 0.000 0.308 160 V C 0.609 176.801 176.094 0.164 0.000 1.048 160 V CA -0.153 62.208 62.300 0.102 0.000 0.928 160 V CB 1.267 33.115 31.823 0.042 0.000 1.004 160 V HN 1.104 nan 8.190 nan 0.000 0.444 161 G N 2.858 111.795 108.800 0.229 0.000 2.512 161 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.210 161 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.210 161 G C -0.514 174.510 174.900 0.206 0.000 1.295 161 G CA -0.059 45.214 45.100 0.289 0.000 0.934 161 G HN 0.886 nan 8.290 nan 0.000 0.554 162 D N 1.225 121.724 120.400 0.165 0.000 2.368 162 D HA 0.278 4.918 4.640 -0.000 0.000 0.268 162 D C 1.659 177.993 176.300 0.056 0.000 1.298 162 D CA 0.172 54.248 54.000 0.126 0.000 0.938 162 D CB 0.130 41.026 40.800 0.160 0.000 1.101 162 D HN 0.442 nan 8.370 nan 0.000 0.509 163 L N 3.581 124.806 121.223 0.004 0.000 2.515 163 L HA 0.089 4.429 4.340 -0.000 0.000 0.223 163 L C 2.365 179.194 176.870 -0.068 0.000 1.079 163 L CA -0.132 54.659 54.840 -0.081 0.000 0.857 163 L CB -0.071 41.900 42.059 -0.147 0.000 1.050 163 L HN 0.324 nan 8.230 nan 0.000 0.476 164 K N 0.781 121.116 120.400 -0.109 0.000 2.001 164 K HA -0.171 4.149 4.320 -0.000 0.000 0.208 164 K C 1.547 178.040 176.600 -0.178 0.000 1.048 164 K CA 1.717 57.872 56.287 -0.220 0.000 0.932 164 K CB -0.049 32.141 32.500 -0.517 0.000 0.715 164 K HN 0.156 nan 8.250 nan 0.000 0.437 165 Y N 0.140 120.498 120.300 0.097 0.000 2.461 165 Y HA 0.261 4.811 4.550 -0.000 0.000 0.277 165 Y C 0.827 176.722 175.900 -0.007 0.000 1.182 165 Y CA -0.086 58.067 58.100 0.088 0.000 1.276 165 Y CB 0.391 38.892 38.460 0.068 0.000 1.087 165 Y HN 0.047 nan 8.280 nan 0.000 0.519 166 G N 1.326 110.081 108.800 -0.075 0.000 2.519 166 G HA2 0.187 4.147 3.960 -0.000 0.000 0.306 166 G HA3 0.187 4.147 3.960 -0.000 0.000 0.306 166 G C 0.994 175.599 174.900 -0.492 0.000 0.965 166 G CA -0.623 44.359 45.100 -0.196 0.000 1.291 166 G HN 0.511 nan 8.290 nan 0.000 0.450 167 R N 1.135 121.548 120.500 -0.146 0.000 2.152 167 R HA -0.123 4.217 4.340 -0.000 0.000 0.232 167 R C 2.058 178.361 176.300 0.004 0.000 1.117 167 R CA 1.730 57.816 56.100 -0.023 0.000 0.981 167 R CB -0.802 29.578 30.300 0.132 0.000 0.870 167 R HN 0.475 nan 8.270 nan 0.000 0.451 168 T N -0.003 114.565 114.554 0.023 0.000 2.777 168 T HA -0.076 4.274 4.350 -0.000 0.000 0.266 168 T C 2.149 176.815 174.700 -0.057 0.000 1.040 168 T CA 1.179 63.313 62.100 0.056 0.000 1.141 168 T CB -0.556 68.401 68.868 0.149 0.000 0.868 168 T HN 0.236 nan 8.240 nan 0.000 0.444 169 V N -0.440 119.386 119.914 -0.148 0.000 2.809 169 V HA -0.018 4.102 4.120 -0.000 0.000 0.256 169 V C 2.252 178.248 176.094 -0.163 0.000 1.080 169 V CA 1.307 63.485 62.300 -0.203 0.000 1.102 169 V CB -1.470 30.239 31.823 -0.191 0.000 0.705 169 V HN 0.602 nan 8.190 nan 0.000 0.475 170 H N 0.732 119.751 119.070 -0.085 0.000 2.363 170 H HA -0.022 4.534 4.556 -0.000 0.000 0.301 170 H C 2.611 177.906 175.328 -0.056 0.000 1.074 170 H CA 1.353 57.342 56.048 -0.098 0.000 1.354 170 H CB 0.078 29.849 29.762 0.016 0.000 1.397 170 H HN 0.455 nan 8.280 nan 0.000 0.516 171 S N 0.718 116.478 115.700 0.100 0.000 2.357 171 S HA -0.104 4.366 4.470 -0.000 0.000 0.221 171 S C 2.054 176.668 174.600 0.024 0.000 1.031 171 S CA 0.648 58.894 58.200 0.075 0.000 0.982 171 S CB -0.186 63.069 63.200 0.092 0.000 0.853 171 S HN 0.153 nan 8.310 nan 0.000 0.458 172 L N 1.953 123.154 121.223 -0.038 0.000 2.083 172 L HA -0.068 4.272 4.340 -0.000 0.000 0.209 172 L C 2.197 179.050 176.870 -0.029 0.000 1.083 172 L CA 1.847 56.646 54.840 -0.068 0.000 0.752 172 L CB -1.349 40.560 42.059 -0.250 0.000 0.899 172 L HN 0.226 nan 8.230 nan 0.000 0.433 173 T N -0.908 113.587 114.554 -0.098 0.000 2.821 173 T HA -0.171 4.179 4.350 -0.000 0.000 0.267 173 T C 1.789 176.414 174.700 -0.125 0.000 1.046 173 T CA 1.492 63.470 62.100 -0.204 0.000 1.139 173 T CB -0.123 68.519 68.868 -0.378 0.000 0.871 173 T HN 0.482 nan 8.240 nan 0.000 0.454 174 Q N 0.575 120.340 119.800 -0.058 0.000 2.119 174 Q HA 0.059 4.399 4.340 -0.000 0.000 0.201 174 Q C 2.728 178.761 176.000 0.055 0.000 0.972 174 Q CA 1.215 57.012 55.803 -0.010 0.000 0.847 174 Q CB -0.265 28.484 28.738 0.019 0.000 0.903 174 Q HN 0.546 nan 8.270 nan 0.000 0.433 175 A N 1.191 124.065 122.820 0.090 0.000 1.855 175 A HA -0.130 4.190 4.320 -0.000 0.000 0.215 175 A C 2.082 179.834 177.584 0.280 0.000 1.191 175 A CA 0.967 53.100 52.037 0.161 0.000 0.613 175 A CB -0.717 18.381 19.000 0.162 0.000 0.829 175 A HN 0.267 nan 8.150 nan 0.000 0.442 176 L N -0.605 120.791 121.223 0.289 0.000 2.131 176 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 176 L C 2.854 179.984 176.870 0.433 0.000 1.092 176 L CA 0.916 56.001 54.840 0.407 0.000 0.759 176 L CB -0.464 41.864 42.059 0.449 0.000 0.903 176 L HN 0.452 nan 8.230 nan 0.000 0.435 177 A N -0.375 122.633 122.820 0.313 0.000 2.216 177 A HA -0.136 4.184 4.320 -0.000 0.000 0.214 177 A C 2.064 179.727 177.584 0.133 0.000 1.160 177 A CA 1.028 53.204 52.037 0.232 0.000 0.725 177 A CB -0.291 18.768 19.000 0.097 0.000 0.784 177 A HN 0.346 nan 8.150 nan 0.000 0.472 178 K N -1.517 118.939 120.400 0.094 0.000 2.393 178 K HA 0.221 4.541 4.320 -0.000 0.000 0.193 178 K C -0.764 175.673 176.600 -0.271 0.000 1.026 178 K CA -0.003 56.219 56.287 -0.109 0.000 1.064 178 K CB 0.179 32.551 32.500 -0.213 0.000 0.833 178 K HN 0.461 nan 8.250 nan 0.000 0.521 179 F N 0.978 120.961 119.950 0.055 0.000 2.497 179 F HA 0.214 4.741 4.527 -0.000 0.000 0.331 179 F C 0.634 176.449 175.800 0.025 0.000 1.060 179 F CA -1.158 56.862 58.000 0.034 0.000 0.989 179 F CB 0.896 39.913 39.000 0.028 0.000 1.245 179 F HN -0.168 nan 8.300 nan 0.000 0.486 180 D N 0.233 120.755 120.400 0.203 0.000 2.304 180 D HA 0.285 4.925 4.640 -0.000 0.000 0.247 180 D C 0.884 177.219 176.300 0.058 0.000 1.089 180 D CA 0.696 54.756 54.000 0.100 0.000 0.910 180 D CB 1.269 42.111 40.800 0.071 0.000 1.199 180 D HN 0.822 nan 8.370 nan 0.000 0.426 181 G N 1.880 110.691 108.800 0.018 0.000 2.296 181 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.282 181 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.282 181 G C 0.259 175.087 174.900 -0.121 0.000 1.014 181 G CA -0.044 45.034 45.100 -0.037 0.000 0.812 181 G HN 0.496 nan 8.290 nan 0.000 0.508 182 N N -0.185 118.425 118.700 -0.150 0.000 2.530 182 N HA 0.425 5.165 4.740 -0.000 0.000 0.277 182 N C 0.340 175.494 175.510 -0.592 0.000 1.168 182 N CA -0.106 52.716 53.050 -0.380 0.000 0.979 182 N CB 1.075 39.321 38.487 -0.402 0.000 1.141 182 N HN 0.524 nan 8.380 nan 0.000 0.459 183 R N 1.761 121.762 120.500 -0.832 0.000 2.480 183 R HA 0.369 4.709 4.340 -0.000 0.000 0.306 183 R C -1.298 174.372 176.300 -1.049 0.000 0.958 183 R CA -0.473 55.109 56.100 -0.863 0.000 0.861 183 R CB 0.559 30.272 30.300 -0.978 0.000 1.171 183 R HN 0.310 nan 8.270 nan 0.000 0.445 184 F N 3.819 123.432 119.950 -0.561 0.000 2.421 184 F HA 0.396 4.923 4.527 -0.000 0.000 0.337 184 F C -0.640 174.627 175.800 -0.889 0.000 1.105 184 F CA -0.553 57.058 58.000 -0.648 0.000 1.049 184 F CB 1.176 39.766 39.000 -0.683 0.000 1.139 184 F HN 0.384 nan 8.300 nan 0.000 0.479 185 Y N 3.038 123.225 120.300 -0.189 0.000 2.345 185 Y HA 0.470 5.020 4.550 -0.000 0.000 0.331 185 Y C -0.995 174.925 175.900 0.033 0.000 0.959 185 Y CA -1.202 56.864 58.100 -0.058 0.000 1.204 185 Y CB 0.716 39.153 38.460 -0.039 0.000 1.135 185 Y HN 0.304 nan 8.280 nan 0.000 0.477 186 F N 4.517 124.692 119.950 0.376 0.000 2.385 186 F HA 0.508 5.035 4.527 -0.000 0.000 0.360 186 F C -0.123 175.777 175.800 0.166 0.000 1.122 186 F CA -1.779 56.349 58.000 0.212 0.000 1.090 186 F CB 0.725 39.802 39.000 0.129 0.000 1.150 186 F HN 0.275 nan 8.300 nan 0.000 0.472 187 I N 3.834 124.549 120.570 0.241 0.000 2.405 187 I HA 0.697 4.867 4.170 -0.000 0.000 0.280 187 I C -0.243 175.813 176.117 -0.101 0.000 1.027 187 I CA -0.359 60.917 61.300 -0.040 0.000 1.161 187 I CB 0.803 38.624 38.000 -0.298 0.000 1.300 187 I HN 0.667 nan 8.210 nan 0.000 0.463 188 A N 7.787 130.678 122.820 0.117 0.000 2.606 188 A HA 0.879 5.199 4.320 -0.000 0.000 0.293 188 A C -2.874 174.941 177.584 0.385 0.000 1.082 188 A CA -1.274 50.959 52.037 0.326 0.000 0.685 188 A CB 1.637 20.745 19.000 0.179 0.000 1.284 188 A HN 0.362 nan 8.150 nan 0.000 0.408 189 P HA 0.170 nan 4.420 nan 0.000 0.272 189 P C -0.420 176.964 177.300 0.141 0.000 1.230 189 P CA 0.042 63.270 63.100 0.213 0.000 0.788 189 P CB 0.661 32.427 31.700 0.111 0.000 0.949 190 D N 1.479 121.944 120.400 0.107 0.000 2.133 190 D HA -0.170 4.470 4.640 -0.000 0.000 0.195 190 D C 2.021 178.348 176.300 0.045 0.000 0.997 190 D CA 2.134 56.178 54.000 0.073 0.000 0.840 190 D CB -0.929 39.908 40.800 0.062 0.000 0.947 190 D HN 0.457 nan 8.370 nan 0.000 0.452 191 A N 0.271 123.119 122.820 0.046 0.000 1.972 191 A HA -0.062 4.258 4.320 -0.000 0.000 0.219 191 A C 1.629 179.219 177.584 0.010 0.000 1.169 191 A CA 0.818 52.875 52.037 0.032 0.000 0.635 191 A CB -0.395 18.634 19.000 0.048 0.000 0.810 191 A HN 0.274 nan 8.150 nan 0.000 0.446 192 L N -0.021 121.219 121.223 0.028 0.000 3.096 192 L HA 0.458 4.798 4.340 -0.000 0.000 0.247 192 L C 0.485 177.340 176.870 -0.024 0.000 1.321 192 L CA -0.526 54.308 54.840 -0.011 0.000 1.044 192 L CB -0.063 42.038 42.059 0.070 0.000 1.434 192 L HN 0.298 nan 8.230 nan 0.000 0.533 193 A N 0.612 123.403 122.820 -0.048 0.000 2.287 193 A HA 0.521 4.841 4.320 -0.000 0.000 0.273 193 A C 0.082 177.570 177.584 -0.160 0.000 1.091 193 A CA -0.548 51.450 52.037 -0.065 0.000 0.817 193 A CB 0.577 19.556 19.000 -0.035 0.000 1.069 193 A HN 0.379 nan 8.150 nan 0.000 0.492 194 M N 1.712 121.158 119.600 -0.257 0.000 2.260 194 M HA 0.222 4.702 4.480 -0.000 0.000 0.348 194 M C -2.220 173.851 176.300 -0.382 0.000 1.342 194 M CA -1.453 53.594 55.300 -0.421 0.000 1.040 194 M CB -0.386 31.715 32.600 -0.831 0.000 1.810 194 M HN 0.319 nan 8.290 nan 0.000 0.453 195 P HA -0.017 nan 4.420 nan 0.000 0.267 195 P C -0.267 176.784 177.300 -0.415 0.000 1.201 195 P CA 0.004 62.893 63.100 -0.352 0.000 0.775 195 P CB 0.476 31.947 31.700 -0.382 0.000 0.854 196 Q N 2.480 122.151 119.800 -0.215 0.000 2.170 196 Q HA -0.209 4.131 4.340 -0.000 0.000 0.203 196 Q C 1.695 177.589 176.000 -0.177 0.000 0.976 196 Q CA 1.875 57.573 55.803 -0.175 0.000 0.858 196 Q CB -0.967 27.733 28.738 -0.062 0.000 0.907 196 Q HN 0.633 nan 8.270 nan 0.000 0.433 197 Y N -1.746 118.439 120.300 -0.191 0.000 2.293 197 Y HA -0.069 4.481 4.550 -0.000 0.000 0.291 197 Y C 1.584 177.367 175.900 -0.195 0.000 1.137 197 Y CA 0.628 58.627 58.100 -0.168 0.000 1.202 197 Y CB -0.555 37.808 38.460 -0.162 0.000 0.990 197 Y HN 0.025 nan 8.280 nan 0.000 0.537 198 I N 1.083 121.066 120.570 -0.978 0.000 2.163 198 I HA -0.241 3.929 4.170 -0.000 0.000 0.240 198 I C 2.520 178.331 176.117 -0.511 0.000 1.081 198 I CA 1.233 62.078 61.300 -0.759 0.000 1.353 198 I CB -1.303 36.171 38.000 -0.876 0.000 1.054 198 I HN 0.377 nan 8.210 nan 0.000 0.407 199 L N 0.433 121.317 121.223 -0.564 0.000 2.013 199 L HA -0.269 4.071 4.340 -0.000 0.000 0.212 199 L C 2.299 179.020 176.870 -0.248 0.000 1.073 199 L CA 1.525 56.010 54.840 -0.592 0.000 0.753 199 L CB -0.814 40.864 42.059 -0.634 0.000 0.890 199 L HN 0.247 nan 8.230 nan 0.000 0.432 200 D N -0.344 119.970 120.400 -0.143 0.000 2.117 200 D HA -0.221 4.419 4.640 -0.000 0.000 0.197 200 D C 2.158 178.448 176.300 -0.017 0.000 0.987 200 D CA 1.145 55.130 54.000 -0.024 0.000 0.829 200 D CB -0.186 40.610 40.800 -0.007 0.000 0.961 200 D HN 0.217 nan 8.370 nan 0.000 0.460 201 M N 0.545 120.105 119.600 -0.067 0.000 2.213 201 M HA -0.113 4.367 4.480 -0.000 0.000 0.263 201 M C 1.861 178.147 176.300 -0.022 0.000 1.062 201 M CA 1.025 56.299 55.300 -0.043 0.000 1.105 201 M CB -0.345 32.213 32.600 -0.071 0.000 1.385 201 M HN 0.020 nan 8.290 nan 0.000 0.417 202 L N -0.420 120.774 121.223 -0.048 0.000 2.109 202 L HA -0.192 4.148 4.340 -0.000 0.000 0.207 202 L C 1.942 178.910 176.870 0.164 0.000 1.086 202 L CA 0.911 55.782 54.840 0.051 0.000 0.760 202 L CB -0.871 41.192 42.059 0.006 0.000 0.910 202 L HN 0.207 nan 8.230 nan 0.000 0.437 203 D N 0.043 120.551 120.400 0.180 0.000 2.117 203 D HA -0.210 4.430 4.640 -0.000 0.000 0.198 203 D C 1.987 178.347 176.300 0.099 0.000 0.982 203 D CA 1.019 55.127 54.000 0.181 0.000 0.828 203 D CB -0.023 40.890 40.800 0.189 0.000 0.967 203 D HN 0.328 nan 8.370 nan 0.000 0.464 204 E N 0.781 121.023 120.200 0.070 0.000 2.204 204 E HA -0.167 4.183 4.350 -0.000 0.000 0.195 204 E C 1.093 177.719 176.600 0.043 0.000 0.990 204 E CA 0.869 57.297 56.400 0.046 0.000 0.821 204 E CB 0.169 29.888 29.700 0.031 0.000 0.750 204 E HN 0.167 nan 8.360 nan 0.000 0.477 205 K N -1.004 119.428 120.400 0.054 0.000 2.374 205 K HA 0.123 4.442 4.320 -0.000 0.000 0.196 205 K C 0.726 177.361 176.600 0.059 0.000 1.023 205 K CA 0.453 56.771 56.287 0.051 0.000 1.103 205 K CB 0.892 33.426 32.500 0.056 0.000 0.848 205 K HN 0.224 nan 8.250 nan 0.000 0.528 206 G N 2.314 111.156 108.800 0.069 0.000 2.198 206 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.257 206 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.257 206 G C -0.027 174.916 174.900 0.072 0.000 1.042 206 G CA -0.267 44.868 45.100 0.058 0.000 0.791 206 G HN 0.141 nan 8.290 nan 0.000 0.502 207 I N 0.852 121.499 120.570 0.127 0.000 2.365 207 I HA 0.574 4.744 4.170 -0.000 0.000 0.291 207 I C 0.985 177.216 176.117 0.189 0.000 1.004 207 I CA -0.735 60.666 61.300 0.168 0.000 1.311 207 I CB 1.049 39.209 38.000 0.268 0.000 1.401 207 I HN 0.365 nan 8.210 nan 0.000 0.491 208 A N 8.756 131.620 122.820 0.073 0.000 2.366 208 A HA 0.595 4.915 4.320 -0.000 0.000 0.272 208 A C -0.507 177.108 177.584 0.052 0.000 1.135 208 A CA -0.420 51.600 52.037 -0.027 0.000 0.804 208 A CB 0.434 19.355 19.000 -0.132 0.000 1.064 208 A HN 0.824 nan 8.150 nan 0.000 0.499 209 W N 1.063 122.291 121.300 -0.120 0.000 3.083 209 W HA 0.722 5.382 4.660 -0.000 0.000 0.333 209 W C -0.823 175.587 176.519 -0.181 0.000 1.217 209 W CA -0.361 56.852 57.345 -0.219 0.000 1.170 209 W CB 0.954 30.323 29.460 -0.153 0.000 1.437 209 W HN 1.179 nan 8.180 nan 0.000 0.557 210 S N 0.825 116.574 115.700 0.082 0.000 2.565 210 S HA 0.756 5.226 4.470 -0.000 0.000 0.269 210 S C -1.494 173.216 174.600 0.183 0.000 1.153 210 S CA -1.031 57.175 58.200 0.010 0.000 0.835 210 S CB 2.016 65.206 63.200 -0.016 0.000 1.122 210 S HN 0.549 nan 8.310 nan 0.000 0.462 211 L N 2.199 123.425 121.223 0.004 0.000 2.331 211 L HA 0.690 5.030 4.340 -0.000 0.000 0.275 211 L C -0.272 176.381 176.870 -0.362 0.000 1.022 211 L CA -0.733 54.144 54.840 0.062 0.000 0.812 211 L CB 1.312 43.476 42.059 0.174 0.000 1.257 211 L HN 0.727 nan 8.230 nan 0.000 0.435 212 H N 0.453 119.611 119.070 0.147 0.000 2.961 212 H HA 0.234 4.790 4.556 -0.000 0.000 0.371 212 H C -0.369 174.992 175.328 0.055 0.000 1.190 212 H CA -0.640 55.458 56.048 0.084 0.000 1.138 212 H CB 2.354 32.148 29.762 0.052 0.000 1.816 212 H HN 0.484 nan 8.280 nan 0.000 0.551 213 S N 0.592 116.404 115.700 0.185 0.000 2.548 213 S HA 0.059 4.529 4.470 -0.000 0.000 0.215 213 S C 0.665 175.384 174.600 0.199 0.000 0.976 213 S CA 0.242 58.560 58.200 0.196 0.000 0.908 213 S CB 0.217 63.525 63.200 0.181 0.000 0.781 213 S HN 0.667 nan 8.310 nan 0.000 0.519 214 S N -0.679 115.071 115.700 0.082 0.000 2.625 214 S HA 0.561 5.031 4.470 -0.000 0.000 0.271 214 S C 0.351 174.906 174.600 -0.074 0.000 1.161 214 S CA -0.804 57.421 58.200 0.042 0.000 0.820 214 S CB 0.381 63.640 63.200 0.098 0.000 1.137 214 S HN 0.046 nan 8.310 nan 0.000 0.470 215 I N 0.885 121.416 120.570 -0.065 0.000 2.584 215 I HA 0.042 4.212 4.170 -0.000 0.000 0.255 215 I C 2.665 178.713 176.117 -0.116 0.000 1.145 215 I CA 0.880 62.117 61.300 -0.105 0.000 1.462 215 I CB -0.226 37.741 38.000 -0.056 0.000 1.102 215 I HN 0.940 nan 8.210 nan 0.000 0.433 216 E N 1.771 121.932 120.200 -0.064 0.000 2.085 216 E HA -0.275 4.075 4.350 -0.000 0.000 0.194 216 E C 1.847 178.382 176.600 -0.107 0.000 0.994 216 E CA 1.581 57.938 56.400 -0.071 0.000 0.801 216 E CB 0.069 29.765 29.700 -0.006 0.000 0.743 216 E HN 0.497 nan 8.360 nan 0.000 0.453 217 E N -0.005 120.134 120.200 -0.102 0.000 2.033 217 E HA -0.232 4.118 4.350 -0.000 0.000 0.199 217 E C 2.299 178.732 176.600 -0.278 0.000 1.011 217 E CA 2.153 58.471 56.400 -0.138 0.000 0.815 217 E CB -0.192 29.453 29.700 -0.091 0.000 0.755 217 E HN 0.411 nan 8.360 nan 0.000 0.451 218 V N -1.319 118.340 119.914 -0.425 0.000 2.951 218 V HA -0.056 4.064 4.120 -0.000 0.000 0.255 218 V C 2.100 177.935 176.094 -0.432 0.000 1.088 218 V CA 0.983 62.908 62.300 -0.625 0.000 1.109 218 V CB -0.180 31.086 31.823 -0.929 0.000 0.724 218 V HN 0.150 nan 8.190 nan 0.000 0.471 219 M N 2.449 121.870 119.600 -0.300 0.000 2.252 219 M HA -0.200 4.280 4.480 -0.000 0.000 0.255 219 M C 1.823 177.977 176.300 -0.243 0.000 1.085 219 M CA 2.198 57.347 55.300 -0.251 0.000 1.059 219 M CB -0.931 31.528 32.600 -0.234 0.000 1.375 219 M HN 0.543 nan 8.290 nan 0.000 0.409 220 A N -1.651 121.029 122.820 -0.233 0.000 2.147 220 A HA 0.048 4.368 4.320 -0.000 0.000 0.211 220 A C 1.827 179.295 177.584 -0.194 0.000 1.160 220 A CA 0.918 52.841 52.037 -0.189 0.000 0.781 220 A CB -0.359 18.553 19.000 -0.146 0.000 0.842 220 A HN 0.659 nan 8.150 nan 0.000 0.475 221 E N -0.037 120.016 120.200 -0.245 0.000 2.389 221 E HA 0.109 4.459 4.350 -0.000 0.000 0.199 221 E C 0.386 176.883 176.600 -0.172 0.000 0.978 221 E CA 0.236 56.496 56.400 -0.234 0.000 0.912 221 E CB 0.375 29.961 29.700 -0.190 0.000 0.907 221 E HN 0.498 nan 8.360 nan 0.000 0.494 222 V N 0.114 119.940 119.914 -0.148 0.000 2.811 222 V HA 0.080 4.200 4.120 -0.000 0.000 0.302 222 V C 0.441 176.522 176.094 -0.022 0.000 1.063 222 V CA -0.124 62.171 62.300 -0.008 0.000 1.088 222 V CB 1.347 33.156 31.823 -0.024 0.000 0.982 222 V HN -0.051 nan 8.190 nan 0.000 0.485 223 D N 2.242 122.661 120.400 0.031 0.000 2.324 223 D HA 0.234 4.874 4.640 -0.000 0.000 0.212 223 D C 0.283 176.587 176.300 0.006 0.000 0.984 223 D CA 0.950 54.946 54.000 -0.006 0.000 0.885 223 D CB 0.747 41.545 40.800 -0.003 0.000 0.996 223 D HN 0.431 nan 8.370 nan 0.000 0.505 224 I N 1.825 122.424 120.570 0.049 0.000 2.499 224 I HA 0.210 4.380 4.170 -0.000 0.000 0.288 224 I C -0.775 175.420 176.117 0.131 0.000 1.048 224 I CA -0.841 60.513 61.300 0.089 0.000 1.062 224 I CB 2.306 40.373 38.000 0.111 0.000 1.238 224 I HN -0.169 nan 8.210 nan 0.000 0.426 225 L N 8.197 129.500 121.223 0.133 0.000 2.313 225 L HA 0.388 4.728 4.340 -0.000 0.000 0.273 225 L C -1.273 175.724 176.870 0.211 0.000 1.028 225 L CA -0.405 54.518 54.840 0.139 0.000 0.871 225 L CB 0.560 42.657 42.059 0.063 0.000 1.242 225 L HN 0.395 nan 8.230 nan 0.000 0.434 226 Y N 5.873 126.245 120.300 0.120 0.000 2.477 226 Y HA 0.465 5.015 4.550 -0.000 0.000 0.349 226 Y C -0.099 175.868 175.900 0.113 0.000 0.977 226 Y CA -0.477 57.695 58.100 0.121 0.000 1.214 226 Y CB 0.542 39.072 38.460 0.118 0.000 1.124 226 Y HN 0.476 nan 8.280 nan 0.000 0.521 227 M N 4.477 124.066 119.600 -0.018 0.000 2.314 227 M HA 0.345 4.825 4.480 -0.000 0.000 0.342 227 M C 0.162 176.389 176.300 -0.122 0.000 1.171 227 M CA -0.194 55.170 55.300 0.108 0.000 1.098 227 M CB 1.189 33.959 32.600 0.283 0.000 1.559 227 M HN 0.674 nan 8.290 nan 0.000 0.459 228 T N -0.197 114.357 114.554 0.000 0.000 2.896 228 T HA 0.680 5.030 4.350 -0.000 0.000 0.297 228 T C -0.568 174.207 174.700 0.126 0.000 1.108 228 T CA -1.124 60.870 62.100 -0.178 0.000 1.004 228 T CB 2.676 71.532 68.868 -0.021 0.000 1.159 228 T HN 0.765 nan 8.240 nan 0.000 0.499 229 R N 0.930 121.485 120.500 0.092 0.000 2.500 229 R HA 0.632 4.972 4.340 -0.000 0.000 0.277 229 R C -0.798 175.575 176.300 0.122 0.000 1.026 229 R CA -0.717 55.483 56.100 0.167 0.000 1.058 229 R CB 1.041 31.445 30.300 0.174 0.000 1.078 229 R HN 0.588 nan 8.270 nan 0.000 0.509 230 V N 4.741 124.727 119.914 0.121 0.000 2.470 230 V HA 0.006 4.126 4.120 -0.000 0.000 0.276 230 V C 0.313 176.474 176.094 0.113 0.000 1.040 230 V CA -0.096 62.280 62.300 0.125 0.000 1.008 230 V CB 1.243 33.133 31.823 0.112 0.000 0.990 230 V HN 0.737 nan 8.190 nan 0.000 0.477 231 Q N 4.511 124.391 119.800 0.134 0.000 3.151 231 Q HA -0.008 4.332 4.340 -0.000 0.000 0.277 231 Q C 1.469 177.488 176.000 0.032 0.000 1.343 231 Q CA 0.094 55.952 55.803 0.091 0.000 0.925 231 Q CB -0.387 28.427 28.738 0.128 0.000 1.771 231 Q HN 0.734 nan 8.270 nan 0.000 0.514 232 K N 1.607 122.035 120.400 0.047 0.000 2.077 232 K HA -0.262 4.058 4.320 -0.000 0.000 0.213 232 K C 0.671 177.277 176.600 0.010 0.000 1.051 232 K CA 2.100 58.411 56.287 0.040 0.000 0.929 232 K CB 0.338 32.855 32.500 0.028 0.000 0.715 232 K HN 0.324 nan 8.250 nan 0.000 0.451 233 E N -0.120 120.076 120.200 -0.006 0.000 2.401 233 E HA -0.142 4.207 4.350 -0.000 0.000 0.199 233 E C 1.445 178.003 176.600 -0.070 0.000 1.023 233 E CA 0.930 57.319 56.400 -0.018 0.000 0.859 233 E CB 0.019 29.718 29.700 -0.003 0.000 0.780 233 E HN 0.362 nan 8.360 nan 0.000 0.523 234 R N 0.014 120.416 120.500 -0.164 0.000 2.373 234 R HA 0.263 4.603 4.340 -0.000 0.000 0.221 234 R C 0.129 176.026 176.300 -0.672 0.000 0.893 234 R CA -0.223 55.654 56.100 -0.373 0.000 1.049 234 R CB 0.384 30.435 30.300 -0.415 0.000 1.119 234 R HN 0.126 nan 8.270 nan 0.000 0.535 235 L N 2.309 123.284 121.223 -0.413 0.000 2.456 235 L HA 0.061 4.401 4.340 -0.000 0.000 0.272 235 L C 0.252 177.030 176.870 -0.152 0.000 1.189 235 L CA 0.166 54.849 54.840 -0.261 0.000 0.846 235 L CB 0.348 42.439 42.059 0.055 0.000 1.111 235 L HN -0.042 nan 8.230 nan 0.000 0.475 236 D N 3.098 123.408 120.400 -0.150 0.000 2.329 236 D HA 0.134 4.774 4.640 -0.000 0.000 0.246 236 D C -1.548 174.413 176.300 -0.565 0.000 1.111 236 D CA -1.415 52.462 54.000 -0.204 0.000 0.941 236 D CB 1.128 41.873 40.800 -0.092 0.000 1.169 236 D HN 0.253 nan 8.370 nan 0.000 0.441 237 P HA -0.153 nan 4.420 nan 0.000 0.216 237 P C 1.127 177.928 177.300 -0.831 0.000 1.150 237 P CA 1.462 63.879 63.100 -1.138 0.000 0.843 237 P CB 0.110 31.609 31.700 -0.334 0.000 0.787 238 S N -1.481 113.987 115.700 -0.387 0.000 2.660 238 S HA 0.003 4.473 4.470 -0.000 0.000 0.223 238 S C 1.143 175.656 174.600 -0.146 0.000 0.963 238 S CA 0.477 58.561 58.200 -0.194 0.000 0.932 238 S CB -0.876 62.264 63.200 -0.099 0.000 0.775 238 S HN 0.271 nan 8.310 nan 0.000 0.531 239 E N -0.643 119.422 120.200 -0.225 0.000 2.562 239 E HA 0.164 4.514 4.350 -0.000 0.000 0.214 239 E C 0.089 176.724 176.600 0.058 0.000 0.979 239 E CA -0.248 56.124 56.400 -0.045 0.000 1.002 239 E CB 0.019 29.741 29.700 0.035 0.000 1.048 239 E HN 0.455 nan 8.360 nan 0.000 0.488 240 Y N 0.938 121.258 120.300 0.033 0.000 2.465 240 Y HA -0.124 4.426 4.550 -0.000 0.000 0.289 240 Y C 2.310 178.222 175.900 0.020 0.000 1.150 240 Y CA 0.669 58.782 58.100 0.022 0.000 1.293 240 Y CB -0.706 37.762 38.460 0.013 0.000 0.977 240 Y HN 0.129 nan 8.280 nan 0.000 0.556 241 A N -0.022 122.894 122.820 0.161 0.000 2.121 241 A HA -0.128 4.192 4.320 -0.000 0.000 0.218 241 A C 1.855 179.482 177.584 0.071 0.000 1.154 241 A CA 1.311 53.404 52.037 0.093 0.000 0.679 241 A CB -0.398 18.639 19.000 0.061 0.000 0.795 241 A HN 0.426 nan 8.150 nan 0.000 0.458 242 N N -0.425 118.331 118.700 0.094 0.000 2.299 242 N HA -0.018 4.722 4.740 -0.000 0.000 0.187 242 N C 1.462 177.023 175.510 0.085 0.000 1.099 242 N CA 0.771 53.867 53.050 0.077 0.000 0.867 242 N CB 0.261 38.807 38.487 0.098 0.000 0.974 242 N HN 0.266 nan 8.380 nan 0.000 0.477 243 V N 0.864 120.841 119.914 0.105 0.000 2.453 243 V HA -0.210 3.910 4.120 -0.000 0.000 0.252 243 V C 0.401 176.523 176.094 0.045 0.000 1.068 243 V CA 1.715 64.064 62.300 0.082 0.000 1.070 243 V CB -0.147 31.710 31.823 0.057 0.000 0.664 243 V HN 0.080 nan 8.190 nan 0.000 0.461 244 K N 0.968 121.384 120.400 0.027 0.000 2.174 244 K HA 0.571 4.891 4.320 -0.000 0.000 0.275 244 K C 0.013 176.608 176.600 -0.008 0.000 1.015 244 K CA 0.477 56.767 56.287 0.006 0.000 0.933 244 K CB 1.069 33.565 32.500 -0.007 0.000 1.025 244 K HN 0.351 nan 8.250 nan 0.000 0.463 245 A N 2.669 125.486 122.820 -0.006 0.000 2.505 245 A HA -0.024 4.296 4.320 -0.000 0.000 0.271 245 A C 1.007 178.536 177.584 -0.092 0.000 1.112 245 A CA 0.087 52.117 52.037 -0.011 0.000 0.781 245 A CB -0.179 18.833 19.000 0.019 0.000 1.059 245 A HN 0.870 nan 8.150 nan 0.000 0.508 246 Q N 1.868 121.532 119.800 -0.226 0.000 2.331 246 Q HA 0.063 4.403 4.340 -0.000 0.000 0.203 246 Q C -0.952 174.649 176.000 -0.664 0.000 0.944 246 Q CA 0.891 56.386 55.803 -0.512 0.000 0.892 246 Q CB 0.115 28.377 28.738 -0.793 0.000 0.983 246 Q HN 0.725 nan 8.270 nan 0.000 0.482 247 F N 0.317 120.299 119.950 0.053 0.000 2.460 247 F HA 0.426 4.953 4.527 0.000 0.000 0.341 247 F C -0.838 174.985 175.800 0.038 0.000 1.130 247 F CA -1.061 56.969 58.000 0.050 0.000 0.962 247 F CB 1.756 40.795 39.000 0.065 0.000 1.171 247 F HN -0.348 nan 8.300 nan 0.000 0.436 248 V N 4.901 124.920 119.914 0.177 0.000 2.409 248 V HA 0.360 4.480 4.120 -0.000 0.000 0.291 248 V C -0.570 175.577 176.094 0.089 0.000 1.020 248 V CA -0.778 61.583 62.300 0.100 0.000 0.848 248 V CB 1.823 33.677 31.823 0.053 0.000 0.990 248 V HN 0.562 nan 8.190 nan 0.000 0.430 249 L N 7.127 128.390 121.223 0.066 0.000 2.319 249 L HA 0.549 4.889 4.340 -0.000 0.000 0.280 249 L C 0.211 177.106 176.870 0.043 0.000 1.099 249 L CA 0.572 55.442 54.840 0.050 0.000 0.828 249 L CB 0.395 42.480 42.059 0.043 0.000 1.150 249 L HN 0.610 nan 8.230 nan 0.000 0.442 250 R N 3.398 123.925 120.500 0.046 0.000 2.873 250 R HA 0.633 4.973 4.340 -0.000 0.000 0.264 250 R C 0.884 177.218 176.300 0.056 0.000 1.026 250 R CA -0.287 55.844 56.100 0.050 0.000 1.002 250 R CB 1.359 31.689 30.300 0.050 0.000 1.174 250 R HN 0.759 nan 8.270 nan 0.000 0.488 251 A N 0.767 123.628 122.820 0.067 0.000 1.940 251 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 251 A C 1.956 179.588 177.584 0.079 0.000 1.176 251 A CA 2.243 54.327 52.037 0.078 0.000 0.631 251 A CB -0.689 18.359 19.000 0.081 0.000 0.814 251 A HN 0.799 nan 8.150 nan 0.000 0.446 252 S N 0.297 116.047 115.700 0.082 0.000 2.423 252 S HA -0.135 4.335 4.470 -0.000 0.000 0.231 252 S C 1.000 175.694 174.600 0.157 0.000 1.014 252 S CA 1.181 59.450 58.200 0.116 0.000 0.965 252 S CB -0.444 62.815 63.200 0.098 0.000 0.785 252 S HN 0.567 nan 8.310 nan 0.000 0.495 253 D N 1.699 122.142 120.400 0.072 0.000 2.371 253 D HA 0.084 4.724 4.640 -0.000 0.000 0.221 253 D C 1.168 177.363 176.300 -0.175 0.000 0.986 253 D CA 0.494 54.487 54.000 -0.012 0.000 0.899 253 D CB -0.200 40.593 40.800 -0.012 0.000 0.902 253 D HN 0.462 nan 8.370 nan 0.000 0.530 254 L N 0.707 121.859 121.223 -0.117 0.000 2.653 254 L HA 0.101 4.441 4.340 -0.000 0.000 0.231 254 L C 1.657 178.431 176.870 -0.161 0.000 1.153 254 L CA -0.124 54.596 54.840 -0.200 0.000 0.933 254 L CB -0.374 41.597 42.059 -0.147 0.000 1.175 254 L HN 0.069 nan 8.230 nan 0.000 0.473 255 H N -0.787 118.269 119.070 -0.022 0.000 2.457 255 H HA -0.083 4.473 4.556 -0.000 0.000 0.294 255 H C 1.400 176.719 175.328 -0.016 0.000 1.064 255 H CA 1.415 57.461 56.048 -0.003 0.000 1.330 255 H CB -0.312 29.450 29.762 0.000 0.000 1.395 255 H HN 0.384 nan 8.280 nan 0.000 0.541 256 N N 0.644 119.118 118.700 -0.376 0.000 2.351 256 N HA 0.265 5.005 4.740 -0.000 0.000 0.254 256 N C -0.372 175.026 175.510 -0.186 0.000 1.241 256 N CA 0.160 53.117 53.050 -0.155 0.000 0.883 256 N CB 0.212 38.622 38.487 -0.127 0.000 1.202 256 N HN 0.456 nan 8.380 nan 0.000 0.512 257 A N 0.962 123.656 122.820 -0.211 0.000 2.286 257 A HA 0.419 4.739 4.320 -0.000 0.000 0.286 257 A C 0.235 177.749 177.584 -0.117 0.000 1.097 257 A CA -0.507 51.395 52.037 -0.226 0.000 0.821 257 A CB 0.814 19.570 19.000 -0.407 0.000 1.076 257 A HN 0.292 nan 8.150 nan 0.000 0.490 258 K N 0.684 121.023 120.400 -0.102 0.000 2.355 258 K HA 0.290 4.610 4.320 -0.000 0.000 0.270 258 K C 1.311 177.937 176.600 0.043 0.000 1.003 258 K CA 0.366 56.626 56.287 -0.045 0.000 0.957 258 K CB 0.691 33.148 32.500 -0.073 0.000 0.939 258 K HN 0.723 nan 8.250 nan 0.000 0.482 259 A N 2.960 125.802 122.820 0.037 0.000 1.908 259 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 259 A C 1.618 179.217 177.584 0.025 0.000 1.181 259 A CA 1.916 53.984 52.037 0.052 0.000 0.627 259 A CB -0.614 18.384 19.000 -0.004 0.000 0.818 259 A HN 0.955 nan 8.150 nan 0.000 0.445 260 N N -0.692 117.997 118.700 -0.019 0.000 2.521 260 N HA -0.035 4.705 4.740 -0.000 0.000 0.188 260 N C 0.791 176.273 175.510 -0.046 0.000 1.146 260 N CA 0.263 53.276 53.050 -0.062 0.000 0.893 260 N CB -0.330 38.109 38.487 -0.081 0.000 0.975 260 N HN 0.583 nan 8.380 nan 0.000 0.451 261 M N 1.317 120.934 119.600 0.029 0.000 2.245 261 M HA 0.086 4.566 4.480 -0.000 0.000 0.344 261 M C -0.732 175.630 176.300 0.104 0.000 1.170 261 M CA 0.381 55.699 55.300 0.030 0.000 1.135 261 M CB 0.615 33.194 32.600 -0.035 0.000 1.574 261 M HN -0.165 nan 8.290 nan 0.000 0.452 262 K N 3.821 124.238 120.400 0.029 0.000 2.371 262 K HA 0.488 4.808 4.320 -0.000 0.000 0.251 262 K C -1.516 175.159 176.600 0.126 0.000 0.934 262 K CA -0.656 55.663 56.287 0.054 0.000 0.798 262 K CB 2.263 34.692 32.500 -0.118 0.000 1.204 262 K HN 0.556 nan 8.250 nan 0.000 0.427 263 V N 4.526 124.556 119.914 0.193 0.000 2.383 263 V HA 0.401 4.521 4.120 -0.000 0.000 0.275 263 V C 0.316 176.577 176.094 0.279 0.000 1.036 263 V CA -0.665 61.763 62.300 0.213 0.000 0.889 263 V CB 0.712 32.682 31.823 0.246 0.000 0.985 263 V HN 0.487 nan 8.190 nan 0.000 0.459 264 L N 4.131 125.484 121.223 0.217 0.000 2.303 264 L HA 0.748 5.088 4.340 -0.000 0.000 0.266 264 L C -0.742 176.089 176.870 -0.066 0.000 1.011 264 L CA -0.900 54.032 54.840 0.153 0.000 0.818 264 L CB 2.060 44.229 42.059 0.184 0.000 1.326 264 L HN 0.765 nan 8.230 nan 0.000 0.435 265 H N 1.271 120.170 119.070 -0.285 0.000 3.159 265 H HA 0.189 4.745 4.556 -0.000 0.000 0.313 265 H C -2.762 172.402 175.328 -0.274 0.000 1.071 265 H CA -0.771 55.023 56.048 -0.424 0.000 1.451 265 H CB 2.251 31.809 29.762 -0.340 0.000 2.075 265 H HN 0.202 nan 8.280 nan 0.000 0.443 266 P HA -0.014 nan 4.420 nan 0.000 0.264 266 P C 1.277 178.565 177.300 -0.019 0.000 1.236 266 P CA 0.108 63.127 63.100 -0.135 0.000 0.811 266 P CB 0.723 32.378 31.700 -0.075 0.000 0.840 267 L N 3.017 124.321 121.223 0.135 0.000 2.232 267 L HA -0.185 4.155 4.340 -0.000 0.000 0.219 267 L C -0.940 176.046 176.870 0.193 0.000 1.086 267 L CA 1.610 56.572 54.840 0.204 0.000 0.789 267 L CB -2.106 40.047 42.059 0.157 0.000 0.890 267 L HN 0.362 nan 8.230 nan 0.000 0.441 268 P HA 0.002 nan 4.420 nan 0.000 0.258 268 P C -0.762 176.641 177.300 0.172 0.000 1.214 268 P CA 0.479 63.658 63.100 0.132 0.000 0.872 268 P CB 0.042 31.811 31.700 0.115 0.000 0.890 269 R N 1.447 121.957 120.500 0.017 0.000 2.664 269 R HA 0.723 5.063 4.340 -0.000 0.000 0.286 269 R C -1.288 174.968 176.300 -0.072 0.000 0.967 269 R CA -1.082 54.933 56.100 -0.142 0.000 0.933 269 R CB 1.216 31.190 30.300 -0.545 0.000 1.146 269 R HN 0.055 nan 8.270 nan 0.000 0.468 270 V N 3.068 122.950 119.914 -0.054 0.000 2.462 270 V HA 0.117 4.237 4.120 -0.000 0.000 0.257 270 V C -0.525 175.550 176.094 -0.032 0.000 0.944 270 V CA 0.157 62.442 62.300 -0.024 0.000 0.903 270 V CB 0.094 31.923 31.823 0.010 0.000 1.128 270 V HN 1.138 nan 8.190 nan 0.000 0.486 271 D N 0.744 121.109 120.400 -0.059 0.000 2.978 271 D HA -0.300 4.340 4.640 -0.000 0.000 0.205 271 D C 0.699 176.974 176.300 -0.042 0.000 1.093 271 D CA 1.870 55.843 54.000 -0.045 0.000 1.006 271 D CB -0.939 39.850 40.800 -0.018 0.000 1.116 271 D HN 0.511 nan 8.370 nan 0.000 0.419 272 E N 0.163 120.328 120.200 -0.059 0.000 2.150 272 E HA 0.196 4.546 4.350 -0.000 0.000 0.193 272 E C 0.739 177.308 176.600 -0.051 0.000 0.985 272 E CA 1.320 57.713 56.400 -0.012 0.000 0.814 272 E CB 0.118 29.838 29.700 0.033 0.000 0.752 272 E HN 0.675 nan 8.360 nan 0.000 0.466 273 I N 0.793 121.266 120.570 -0.161 0.000 2.382 273 I HA 0.360 4.530 4.170 -0.000 0.000 0.286 273 I C -0.380 175.675 176.117 -0.103 0.000 1.002 273 I CA -1.166 60.042 61.300 -0.153 0.000 1.135 273 I CB 1.617 39.414 38.000 -0.338 0.000 1.288 273 I HN -0.047 nan 8.210 nan 0.000 0.448 274 A N 3.687 126.492 122.820 -0.025 0.000 2.407 274 A HA 0.281 4.601 4.320 -0.000 0.000 0.248 274 A C 1.428 179.030 177.584 0.031 0.000 1.082 274 A CA 0.079 52.118 52.037 0.004 0.000 0.785 274 A CB 0.280 19.295 19.000 0.025 0.000 1.020 274 A HN 0.885 nan 8.150 nan 0.000 0.489 275 T N -0.827 113.753 114.554 0.042 0.000 2.929 275 T HA -0.162 4.188 4.350 -0.000 0.000 0.271 275 T C 1.025 175.787 174.700 0.103 0.000 1.085 275 T CA 1.478 63.629 62.100 0.086 0.000 1.125 275 T CB -0.405 68.509 68.868 0.076 0.000 0.874 275 T HN 0.780 nan 8.240 nan 0.000 0.494 276 D N 1.330 121.777 120.400 0.079 0.000 2.350 276 D HA -0.062 4.578 4.640 -0.000 0.000 0.216 276 D C 1.829 178.188 176.300 0.099 0.000 0.968 276 D CA 0.333 54.380 54.000 0.079 0.000 0.894 276 D CB -0.498 40.339 40.800 0.062 0.000 0.909 276 D HN 0.440 nan 8.370 nan 0.000 0.520 277 V N 1.132 121.118 119.914 0.120 0.000 2.591 277 V HA -0.183 3.937 4.120 -0.000 0.000 0.249 277 V C 1.773 177.971 176.094 0.173 0.000 1.053 277 V CA 1.607 63.997 62.300 0.149 0.000 1.068 277 V CB -0.493 31.433 31.823 0.170 0.000 0.689 277 V HN 0.026 nan 8.190 nan 0.000 0.462 278 D N 0.580 121.109 120.400 0.215 0.000 2.170 278 D HA -0.265 4.375 4.640 -0.000 0.000 0.193 278 D C 2.088 178.454 176.300 0.110 0.000 1.004 278 D CA 1.741 55.868 54.000 0.212 0.000 0.860 278 D CB -0.263 40.709 40.800 0.285 0.000 0.931 278 D HN 0.453 nan 8.370 nan 0.000 0.448 279 K N 0.606 121.066 120.400 0.100 0.000 2.365 279 K HA -0.054 4.266 4.320 -0.000 0.000 0.199 279 K C 0.380 177.013 176.600 0.056 0.000 1.045 279 K CA 0.565 56.892 56.287 0.068 0.000 0.962 279 K CB 0.058 32.595 32.500 0.061 0.000 0.759 279 K HN 0.293 nan 8.250 nan 0.000 0.469 280 T N -1.016 113.582 114.554 0.073 0.000 2.899 280 T HA 0.181 4.530 4.350 -0.000 0.000 0.295 280 T C -1.924 172.793 174.700 0.029 0.000 1.033 280 T CA -1.633 60.509 62.100 0.069 0.000 1.084 280 T CB 1.127 70.082 68.868 0.145 0.000 0.979 280 T HN -0.082 nan 8.240 nan 0.000 0.532 281 P HA -0.056 nan 4.420 nan 0.000 0.228 281 P C 1.135 178.355 177.300 -0.133 0.000 1.151 281 P CA 0.903 63.928 63.100 -0.124 0.000 0.770 281 P CB -0.033 31.514 31.700 -0.255 0.000 0.786 282 H N -0.720 118.394 119.070 0.072 0.000 2.465 282 H HA 0.257 4.813 4.556 -0.000 0.000 0.289 282 H C 0.950 176.342 175.328 0.105 0.000 1.022 282 H CA 0.267 56.353 56.048 0.064 0.000 1.340 282 H CB -0.478 29.306 29.762 0.036 0.000 1.437 282 H HN 0.033 nan 8.280 nan 0.000 0.539 283 A N 1.210 124.121 122.820 0.151 0.000 2.561 283 A HA -0.092 4.228 4.320 -0.000 0.000 0.251 283 A C 0.301 177.835 177.584 -0.082 0.000 1.062 283 A CA 0.302 52.270 52.037 -0.114 0.000 0.761 283 A CB -0.446 18.407 19.000 -0.245 0.000 0.986 283 A HN 0.715 nan 8.150 nan 0.000 0.510 284 W N 3.952 124.977 121.300 -0.458 0.000 1.737 284 W HA 0.110 4.770 4.660 -0.000 0.000 0.262 284 W C 0.016 176.394 176.519 -0.235 0.000 0.852 284 W CA -0.041 57.142 57.345 -0.269 0.000 1.462 284 W CB 0.229 29.643 29.460 -0.077 0.000 1.005 284 W HN 1.061 nan 8.180 nan 0.000 0.472 285 Y N -1.960 118.262 120.300 -0.129 0.000 2.395 285 Y HA 0.001 4.551 4.550 -0.000 0.000 0.293 285 Y C 1.736 177.466 175.900 -0.285 0.000 1.123 285 Y CA 0.815 58.777 58.100 -0.231 0.000 1.227 285 Y CB -1.459 36.793 38.460 -0.346 0.000 1.012 285 Y HN -0.241 nan 8.280 nan 0.000 0.552 286 F N 1.693 121.589 119.950 -0.090 0.000 2.187 286 F HA -0.120 4.407 4.527 -0.000 0.000 0.295 286 F C 2.491 178.180 175.800 -0.184 0.000 1.091 286 F CA 0.996 58.950 58.000 -0.078 0.000 1.308 286 F CB -0.951 37.988 39.000 -0.102 0.000 1.030 286 F HN 0.120 nan 8.300 nan 0.000 0.487 287 Q N 0.767 120.402 119.800 -0.274 0.000 2.224 287 Q HA -0.231 4.109 4.340 -0.000 0.000 0.203 287 Q C 1.974 177.888 176.000 -0.143 0.000 0.970 287 Q CA 1.368 56.946 55.803 -0.375 0.000 0.865 287 Q CB -1.047 27.076 28.738 -1.025 0.000 0.922 287 Q HN 0.589 nan 8.270 nan 0.000 0.445 288 Q N 0.908 120.653 119.800 -0.092 0.000 2.079 288 Q HA -0.087 4.253 4.340 -0.000 0.000 0.200 288 Q C 1.992 178.071 176.000 0.131 0.000 0.974 288 Q CA 1.456 57.347 55.803 0.147 0.000 0.840 288 Q CB -0.090 28.770 28.738 0.203 0.000 0.898 288 Q HN 0.425 nan 8.270 nan 0.000 0.430 289 A N 0.486 123.367 122.820 0.102 0.000 1.969 289 A HA -0.056 4.264 4.320 -0.000 0.000 0.218 289 A C 2.248 179.859 177.584 0.045 0.000 1.169 289 A CA 1.400 53.494 52.037 0.095 0.000 0.635 289 A CB -1.096 17.993 19.000 0.148 0.000 0.810 289 A HN 0.599 nan 8.150 nan 0.000 0.445 290 G N -0.014 108.812 108.800 0.044 0.000 2.422 290 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.218 290 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.218 290 G C 1.318 176.198 174.900 -0.033 0.000 1.146 290 G CA 1.004 46.104 45.100 0.000 0.000 0.769 290 G HN 0.720 nan 8.290 nan 0.000 0.547 291 N N 0.542 119.310 118.700 0.113 0.000 2.520 291 N HA -0.026 4.714 4.740 -0.000 0.000 0.185 291 N C 2.236 177.699 175.510 -0.078 0.000 1.068 291 N CA 0.279 53.437 53.050 0.181 0.000 0.911 291 N CB -0.047 38.702 38.487 0.435 0.000 0.961 291 N HN 0.344 nan 8.380 nan 0.000 0.446 292 G N 1.266 110.001 108.800 -0.109 0.000 2.448 292 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.219 292 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.219 292 G C 1.400 176.114 174.900 -0.310 0.000 1.127 292 G CA 0.249 45.245 45.100 -0.172 0.000 0.766 292 G HN 0.159 nan 8.290 nan 0.000 0.552 293 I N 0.530 120.834 120.570 -0.443 0.000 2.179 293 I HA -0.078 4.092 4.170 -0.000 0.000 0.242 293 I C 2.493 178.258 176.117 -0.586 0.000 1.088 293 I CA 1.083 62.032 61.300 -0.585 0.000 1.357 293 I CB -1.088 36.404 38.000 -0.847 0.000 1.051 293 I HN 0.127 nan 8.210 nan 0.000 0.409 294 F N 1.075 120.885 119.950 -0.233 0.000 2.163 294 F HA -0.004 4.523 4.527 -0.000 0.000 0.297 294 F C 2.630 178.222 175.800 -0.346 0.000 1.094 294 F CA 0.932 58.748 58.000 -0.307 0.000 1.290 294 F CB -1.455 37.272 39.000 -0.456 0.000 1.017 294 F HN -0.005 nan 8.300 nan 0.000 0.483 295 A N 0.379 123.038 122.820 -0.267 0.000 1.902 295 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 295 A C 2.313 179.802 177.584 -0.159 0.000 1.181 295 A CA 1.667 53.584 52.037 -0.200 0.000 0.623 295 A CB -0.686 18.224 19.000 -0.150 0.000 0.818 295 A HN 0.295 nan 8.150 nan 0.000 0.443 296 R N -0.818 119.530 120.500 -0.253 0.000 2.090 296 R HA -0.071 4.269 4.340 -0.000 0.000 0.228 296 R C 2.538 178.757 176.300 -0.135 0.000 1.110 296 R CA 1.469 57.373 56.100 -0.326 0.000 0.973 296 R CB -0.270 29.636 30.300 -0.657 0.000 0.869 296 R HN 0.675 nan 8.270 nan 0.000 0.440 297 Q N -0.168 119.568 119.800 -0.106 0.000 2.030 297 Q HA -0.159 4.181 4.340 -0.000 0.000 0.204 297 Q C 2.231 178.242 176.000 0.018 0.000 0.986 297 Q CA 1.713 57.504 55.803 -0.019 0.000 0.843 297 Q CB -0.193 28.546 28.738 0.001 0.000 0.904 297 Q HN 0.373 nan 8.270 nan 0.000 0.420 298 A N 0.775 123.599 122.820 0.008 0.000 1.940 298 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 298 A C 2.020 179.634 177.584 0.050 0.000 1.176 298 A CA 1.293 53.350 52.037 0.033 0.000 0.631 298 A CB -0.612 18.402 19.000 0.023 0.000 0.814 298 A HN 0.347 nan 8.150 nan 0.000 0.446 299 L N -0.512 120.736 121.223 0.042 0.000 2.093 299 L HA -0.038 4.302 4.340 -0.000 0.000 0.208 299 L C 2.248 179.184 176.870 0.111 0.000 1.085 299 L CA 1.521 56.410 54.840 0.082 0.000 0.755 299 L CB -0.439 41.675 42.059 0.092 0.000 0.904 299 L HN 0.402 nan 8.230 nan 0.000 0.435 300 L N -1.040 120.254 121.223 0.119 0.000 2.072 300 L HA -0.095 4.245 4.340 -0.000 0.000 0.205 300 L C 2.665 179.594 176.870 0.098 0.000 1.079 300 L CA 1.027 55.943 54.840 0.126 0.000 0.752 300 L CB -0.932 41.210 42.059 0.138 0.000 0.906 300 L HN 0.302 nan 8.230 nan 0.000 0.436 301 A N 0.349 123.220 122.820 0.086 0.000 1.883 301 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 301 A C 2.264 179.910 177.584 0.104 0.000 1.186 301 A CA 1.657 53.745 52.037 0.085 0.000 0.624 301 A CB -0.792 18.250 19.000 0.070 0.000 0.822 301 A HN 0.355 nan 8.150 nan 0.000 0.444 302 L N -0.762 120.522 121.223 0.102 0.000 2.056 302 L HA -0.141 4.199 4.340 -0.000 0.000 0.207 302 L C 2.524 179.487 176.870 0.156 0.000 1.078 302 L CA 1.056 55.968 54.840 0.120 0.000 0.749 302 L CB -0.548 41.572 42.059 0.100 0.000 0.901 302 L HN 0.249 nan 8.230 nan 0.000 0.433 303 V N -0.029 119.952 119.914 0.112 0.000 2.427 303 V HA -0.222 3.898 4.120 -0.000 0.000 0.248 303 V C 2.008 178.116 176.094 0.023 0.000 1.051 303 V CA 1.464 63.797 62.300 0.054 0.000 1.048 303 V CB -0.192 31.648 31.823 0.029 0.000 0.666 303 V HN 0.375 nan 8.190 nan 0.000 0.456 304 L N -0.640 120.642 121.223 0.098 0.000 2.640 304 L HA 0.277 4.617 4.340 -0.000 0.000 0.230 304 L C 0.695 177.727 176.870 0.271 0.000 1.123 304 L CA 0.191 55.103 54.840 0.120 0.000 0.900 304 L CB 0.069 42.175 42.059 0.079 0.000 1.146 304 L HN 0.287 nan 8.230 nan 0.000 0.484 305 N N 0.530 119.406 118.700 0.294 0.000 2.448 305 N HA 0.169 4.909 4.740 -0.000 0.000 0.279 305 N C 0.573 176.146 175.510 0.105 0.000 1.025 305 N CA -0.221 52.947 53.050 0.197 0.000 0.898 305 N CB 1.972 40.523 38.487 0.108 0.000 1.303 305 N HN 0.003 nan 8.380 nan 0.000 0.495 306 R N 1.673 122.055 120.500 -0.197 0.000 2.083 306 R HA -0.053 4.287 4.340 -0.000 0.000 0.237 306 R C -0.430 175.732 176.300 -0.230 0.000 1.137 306 R CA 1.198 56.953 56.100 -0.574 0.000 0.951 306 R CB 0.138 30.009 30.300 -0.715 0.000 0.851 306 R HN 0.600 nan 8.270 nan 0.000 0.434 307 D N 1.336 121.664 120.400 -0.120 0.000 2.317 307 D HA 0.091 4.731 4.640 -0.000 0.000 0.252 307 D C 0.109 176.400 176.300 -0.015 0.000 1.174 307 D CA -0.051 53.914 54.000 -0.059 0.000 0.866 307 D CB 1.068 41.844 40.800 -0.040 0.000 1.127 307 D HN 0.122 nan 8.370 nan 0.000 0.467 308 L N 1.208 122.429 121.223 -0.004 0.000 2.498 308 L HA -0.080 4.260 4.340 -0.000 0.000 0.293 308 L C 0.550 177.433 176.870 0.022 0.000 1.271 308 L CA -0.024 54.827 54.840 0.018 0.000 0.831 308 L CB 0.210 42.281 42.059 0.020 0.000 1.091 308 L HN 0.078 nan 8.230 nan 0.000 0.535 309 V N 3.278 123.212 119.914 0.032 0.000 2.488 309 V HA 0.125 4.245 4.120 -0.000 0.000 0.277 309 V C 0.715 176.825 176.094 0.028 0.000 1.046 309 V CA -0.192 62.127 62.300 0.032 0.000 0.986 309 V CB 1.075 32.923 31.823 0.041 0.000 0.989 309 V HN 0.430 nan 8.190 nan 0.000 0.475 310 L N 0.000 121.237 121.223 0.023 0.000 2.949 310 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 310 L CA 0.000 54.852 54.840 0.020 0.000 0.813 310 L CB 0.000 42.069 42.059 0.016 0.000 0.961 310 L HN 0.000 nan 8.230 nan 0.000 0.502