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 2pt7_1_A DATA FIRST_RESID 6 DATA SEQUENCE LSAEDKKFLE VERALKEAAL NPLRHATEEL FGDFLKMENI TEICYNGNKV DATA SEQUENCE VWVLKNNGEW QPFDVRDRKA FSLSRLMHFA RCCASFKKKT IDNYENPILS DATA SEQUENCE SNLANGERVQ IVLSPVTVND ETISISIRIP SKTTYPHSFF EEQGFYNLLD DATA SEQUENCE NKEQAISAIK DGIAIGKNVI VCGGTGSGKT TYIKSIMEFI PKEERIISIE DATA SEQUENCE DTEEIVFKHH KNYTQLFFGG NITSADCLKS CLRMRPDRII LGELRSSEAY DATA SEQUENCE DFYNVLCSGH KGTLTTLHAG SSEEAFIRLA NMSSSNSAAR NIKFESLIEG DATA SEQUENCE FKDLIDMIVH INHHKQCDEF YIK 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 6 L HA 0.000 nan 4.340 nan 0.000 0.249 6 L C 0.000 176.874 176.870 0.007 0.000 1.165 6 L CA 0.000 54.841 54.840 0.001 0.000 0.813 6 L CB 0.000 42.057 42.059 -0.004 0.000 0.961 7 S N 0.313 116.019 115.700 0.009 0.000 2.402 7 S HA -0.052 4.418 4.470 -0.000 0.000 0.229 7 S C 1.798 176.411 174.600 0.022 0.000 1.021 7 S CA 1.468 59.677 58.200 0.015 0.000 0.974 7 S CB 0.055 63.261 63.200 0.011 0.000 0.800 7 S HN 0.492 nan 8.310 nan 0.000 0.484 8 A N 0.561 123.393 122.820 0.020 0.000 2.014 8 A HA 0.064 4.384 4.320 -0.000 0.000 0.218 8 A C 1.964 179.569 177.584 0.035 0.000 1.163 8 A CA 1.496 53.547 52.037 0.024 0.000 0.652 8 A CB -0.545 18.466 19.000 0.018 0.000 0.808 8 A HN 0.536 nan 8.150 nan 0.000 0.449 9 E N 0.424 120.644 120.200 0.034 0.000 2.107 9 E HA -0.085 4.265 4.350 -0.000 0.000 0.191 9 E C 1.368 178.015 176.600 0.079 0.000 0.982 9 E CA 1.124 57.552 56.400 0.046 0.000 0.809 9 E CB -0.114 29.598 29.700 0.019 0.000 0.756 9 E HN 0.526 nan 8.360 nan 0.000 0.459 10 D N 0.001 120.440 120.400 0.064 0.000 2.149 10 D HA -0.104 4.536 4.640 -0.000 0.000 0.201 10 D C 1.665 178.035 176.300 0.118 0.000 0.972 10 D CA 0.778 54.836 54.000 0.096 0.000 0.835 10 D CB 0.008 40.841 40.800 0.056 0.000 0.966 10 D HN 0.075 nan 8.370 nan 0.000 0.476 11 K N 0.852 121.297 120.400 0.075 0.000 2.097 11 K HA -0.124 4.196 4.320 -0.000 0.000 0.205 11 K C 2.304 178.939 176.600 0.059 0.000 1.050 11 K CA 1.466 57.787 56.287 0.056 0.000 0.938 11 K CB 0.161 32.682 32.500 0.035 0.000 0.718 11 K HN 0.026 nan 8.250 nan 0.000 0.442 12 K N 0.315 120.761 120.400 0.076 0.000 2.062 12 K HA -0.125 4.195 4.320 -0.000 0.000 0.205 12 K C 1.718 178.376 176.600 0.096 0.000 1.051 12 K CA 1.448 57.779 56.287 0.073 0.000 0.941 12 K CB -1.076 31.469 32.500 0.076 0.000 0.719 12 K HN 0.288 nan 8.250 nan 0.000 0.440 13 F N 0.581 120.533 119.950 0.003 0.000 2.293 13 F HA -0.018 4.508 4.527 -0.001 0.000 0.300 13 F C 1.964 177.766 175.800 0.004 0.000 1.086 13 F CA 1.011 59.014 58.000 0.004 0.000 1.375 13 F CB 0.053 39.056 39.000 0.004 0.000 1.045 13 F HN 0.148 nan 8.300 nan 0.000 0.516 14 L N 0.591 121.821 121.223 0.011 0.000 2.083 14 L HA -0.183 4.157 4.340 -0.000 0.000 0.209 14 L C 2.159 178.953 176.870 -0.127 0.000 1.083 14 L CA 1.820 56.623 54.840 -0.061 0.000 0.752 14 L CB -0.799 41.269 42.059 0.015 0.000 0.899 14 L HN 0.010 nan 8.230 nan 0.000 0.433 15 E N -0.621 119.521 120.200 -0.095 0.000 2.204 15 E HA -0.106 4.244 4.350 -0.000 0.000 0.194 15 E C 2.322 178.839 176.600 -0.139 0.000 0.989 15 E CA 1.245 57.592 56.400 -0.090 0.000 0.824 15 E CB -0.381 29.292 29.700 -0.046 0.000 0.756 15 E HN 0.440 nan 8.360 nan 0.000 0.477 16 V N 1.395 121.171 119.914 -0.231 0.000 2.358 16 V HA -0.223 3.897 4.120 -0.000 0.000 0.246 16 V C 2.117 178.011 176.094 -0.334 0.000 1.047 16 V CA 1.709 63.834 62.300 -0.292 0.000 1.035 16 V CB -0.440 31.142 31.823 -0.401 0.000 0.658 16 V HN 0.234 nan 8.190 nan 0.000 0.452 17 E N 0.056 119.988 120.200 -0.447 0.000 2.051 17 E HA -0.210 4.140 4.350 -0.000 0.000 0.192 17 E C 2.478 178.985 176.600 -0.155 0.000 0.991 17 E CA 1.170 57.386 56.400 -0.306 0.000 0.799 17 E CB -0.197 29.334 29.700 -0.282 0.000 0.748 17 E HN 0.513 nan 8.360 nan 0.000 0.449 18 R N 0.454 120.876 120.500 -0.129 0.000 2.096 18 R HA -0.098 4.242 4.340 -0.000 0.000 0.235 18 R C 2.345 178.605 176.300 -0.067 0.000 1.127 18 R CA 1.172 57.225 56.100 -0.078 0.000 0.968 18 R CB -0.266 29.996 30.300 -0.064 0.000 0.861 18 R HN 0.114 nan 8.270 nan 0.000 0.440 19 A N 0.896 123.669 122.820 -0.078 0.000 1.930 19 A HA -0.086 4.234 4.320 -0.000 0.000 0.217 19 A C 2.102 179.658 177.584 -0.047 0.000 1.175 19 A CA 1.034 53.037 52.037 -0.057 0.000 0.627 19 A CB -0.378 18.588 19.000 -0.057 0.000 0.815 19 A HN 0.175 nan 8.150 nan 0.000 0.443 20 L N -1.004 120.181 121.223 -0.063 0.000 2.156 20 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 20 L C 2.499 179.355 176.870 -0.022 0.000 1.095 20 L CA 1.221 56.036 54.840 -0.041 0.000 0.770 20 L CB -0.395 41.633 42.059 -0.052 0.000 0.914 20 L HN 0.366 nan 8.230 nan 0.000 0.439 21 K N 0.194 120.577 120.400 -0.028 0.000 2.057 21 K HA -0.238 4.081 4.320 -0.000 0.000 0.207 21 K C 2.010 178.607 176.600 -0.005 0.000 1.049 21 K CA 1.554 57.838 56.287 -0.006 0.000 0.931 21 K CB -0.061 32.432 32.500 -0.012 0.000 0.714 21 K HN 0.246 nan 8.250 nan 0.000 0.440 22 E N 0.718 120.905 120.200 -0.022 0.000 2.077 22 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 22 E C 1.903 178.492 176.600 -0.018 0.000 0.989 22 E CA 1.032 57.415 56.400 -0.029 0.000 0.800 22 E CB -0.029 29.651 29.700 -0.032 0.000 0.746 22 E HN 0.317 nan 8.360 nan 0.000 0.452 23 A N 1.098 123.915 122.820 -0.006 0.000 1.940 23 A HA -0.148 4.172 4.320 -0.000 0.000 0.219 23 A C 2.391 179.985 177.584 0.017 0.000 1.176 23 A CA 1.880 53.922 52.037 0.009 0.000 0.631 23 A CB -0.818 18.187 19.000 0.008 0.000 0.814 23 A HN 0.426 nan 8.150 nan 0.000 0.446 24 A N -1.158 121.674 122.820 0.020 0.000 1.930 24 A HA 0.079 4.398 4.320 -0.000 0.000 0.217 24 A C 1.855 179.452 177.584 0.021 0.000 1.175 24 A CA 1.568 53.629 52.037 0.040 0.000 0.627 24 A CB -0.342 18.698 19.000 0.067 0.000 0.815 24 A HN 0.392 nan 8.150 nan 0.000 0.443 25 L N 0.068 121.278 121.223 -0.022 0.000 2.509 25 L HA 0.080 4.420 4.340 -0.000 0.000 0.222 25 L C 1.711 178.500 176.870 -0.135 0.000 1.123 25 L CA 0.753 55.520 54.840 -0.122 0.000 0.856 25 L CB -0.869 41.113 42.059 -0.128 0.000 0.985 25 L HN 0.270 nan 8.230 nan 0.000 0.456 26 N N 0.194 118.855 118.700 -0.065 0.000 2.120 26 N HA -0.120 4.620 4.740 -0.000 0.000 0.188 26 N C -0.790 174.757 175.510 0.062 0.000 1.024 26 N CA 1.444 54.464 53.050 -0.050 0.000 0.852 26 N CB -1.220 37.307 38.487 0.067 0.000 1.003 26 N HN 0.223 nan 8.380 nan 0.000 0.424 27 P HA -0.069 nan 4.420 nan 0.000 0.217 27 P C 1.645 178.977 177.300 0.054 0.000 1.150 27 P CA 0.565 63.747 63.100 0.138 0.000 0.832 27 P CB 0.097 31.855 31.700 0.097 0.000 0.787 28 L N -0.213 120.964 121.223 -0.077 0.000 2.056 28 L HA -0.064 4.276 4.340 -0.000 0.000 0.207 28 L C 2.305 179.122 176.870 -0.088 0.000 1.078 28 L CA 1.812 56.561 54.840 -0.153 0.000 0.749 28 L CB -0.892 40.951 42.059 -0.359 0.000 0.901 28 L HN -0.204 nan 8.230 nan 0.000 0.433 29 R N -1.446 118.964 120.500 -0.151 0.000 2.120 29 R HA -0.158 4.181 4.340 -0.000 0.000 0.234 29 R C 2.140 178.360 176.300 -0.133 0.000 1.123 29 R CA 1.677 57.675 56.100 -0.171 0.000 0.975 29 R CB -0.579 29.559 30.300 -0.270 0.000 0.866 29 R HN 0.572 nan 8.270 nan 0.000 0.446 30 H N -0.145 118.931 119.070 0.010 0.000 2.343 30 H HA 0.051 4.607 4.556 -0.000 0.000 0.303 30 H C 2.123 177.480 175.328 0.050 0.000 1.068 30 H CA 1.171 57.233 56.048 0.024 0.000 1.359 30 H CB 0.051 29.828 29.762 0.026 0.000 1.402 30 H HN 0.244 nan 8.280 nan 0.000 0.515 31 A N 0.157 123.111 122.820 0.223 0.000 1.972 31 A HA -0.174 4.146 4.320 -0.000 0.000 0.219 31 A C 2.262 179.969 177.584 0.204 0.000 1.169 31 A CA 1.958 54.134 52.037 0.232 0.000 0.635 31 A CB -0.807 18.354 19.000 0.269 0.000 0.810 31 A HN 0.379 nan 8.150 nan 0.000 0.446 32 T N -0.455 114.253 114.554 0.256 0.000 2.737 32 T HA -0.121 4.229 4.350 -0.000 0.000 0.265 32 T C 1.927 176.688 174.700 0.102 0.000 1.038 32 T CA 1.685 63.946 62.100 0.270 0.000 1.144 32 T CB -0.208 68.822 68.868 0.271 0.000 0.866 32 T HN 0.654 nan 8.240 nan 0.000 0.434 33 E N 1.505 121.741 120.200 0.060 0.000 2.077 33 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 33 E C 2.143 178.721 176.600 -0.036 0.000 0.989 33 E CA 1.492 57.906 56.400 0.022 0.000 0.800 33 E CB -0.261 29.452 29.700 0.022 0.000 0.746 33 E HN 0.593 nan 8.360 nan 0.000 0.452 34 E N -0.624 119.542 120.200 -0.056 0.000 2.058 34 E HA -0.218 4.132 4.350 -0.000 0.000 0.194 34 E C 1.790 178.221 176.600 -0.282 0.000 0.997 34 E CA 1.423 57.747 56.400 -0.128 0.000 0.801 34 E CB -0.043 29.595 29.700 -0.103 0.000 0.746 34 E HN 0.276 nan 8.360 nan 0.000 0.450 35 L N -0.984 119.933 121.223 -0.509 0.000 2.071 35 L HA -0.002 4.338 4.340 -0.000 0.000 0.201 35 L C 1.701 178.183 176.870 -0.646 0.000 1.076 35 L CA 1.442 55.654 54.840 -1.046 0.000 0.755 35 L CB -0.239 40.669 42.059 -1.918 0.000 0.915 35 L HN 0.152 nan 8.230 nan 0.000 0.445 36 F N -1.512 118.435 119.950 -0.006 0.000 2.654 36 F HA 0.315 4.842 4.527 0.000 0.000 0.303 36 F C 2.013 177.914 175.800 0.168 0.000 1.099 36 F CA 0.118 58.264 58.000 0.243 0.000 1.270 36 F CB -0.576 38.486 39.000 0.104 0.000 1.024 36 F HN -0.002 nan 8.300 nan 0.000 0.548 37 G N 0.698 109.577 108.800 0.133 0.000 2.529 37 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.219 37 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.219 37 G C 1.360 176.223 174.900 -0.063 0.000 1.177 37 G CA 1.480 46.597 45.100 0.029 0.000 0.773 37 G HN 0.195 nan 8.290 nan 0.000 0.573 38 D N 0.244 120.497 120.400 -0.245 0.000 2.178 38 D HA -0.035 4.605 4.640 -0.000 0.000 0.201 38 D C 2.160 178.154 176.300 -0.511 0.000 0.980 38 D CA 0.661 54.374 54.000 -0.479 0.000 0.842 38 D CB -0.267 40.059 40.800 -0.789 0.000 0.948 38 D HN 0.475 nan 8.370 nan 0.000 0.472 39 F N 0.000 119.925 119.950 -0.042 0.000 2.317 39 F HA 0.148 4.675 4.527 0.000 0.000 0.293 39 F C 2.284 178.087 175.800 0.005 0.000 1.085 39 F CA 0.098 58.073 58.000 -0.042 0.000 1.390 39 F CB -0.412 38.614 39.000 0.044 0.000 1.077 39 F HN -0.154 nan 8.300 nan 0.000 0.517 40 L N 0.168 121.512 121.223 0.202 0.000 2.275 40 L HA -0.144 4.196 4.340 -0.000 0.000 0.215 40 L C 1.944 178.843 176.870 0.048 0.000 1.119 40 L CA 1.259 56.169 54.840 0.116 0.000 0.790 40 L CB -0.443 41.686 42.059 0.117 0.000 0.919 40 L HN 0.096 nan 8.230 nan 0.000 0.443 41 K N -0.634 119.772 120.400 0.009 0.000 2.418 41 K HA 0.079 4.399 4.320 -0.000 0.000 0.195 41 K C 0.609 177.197 176.600 -0.019 0.000 1.035 41 K CA 0.093 56.368 56.287 -0.020 0.000 1.003 41 K CB 0.131 32.599 32.500 -0.054 0.000 0.793 41 K HN 0.215 nan 8.250 nan 0.000 0.494 42 M N 1.472 121.069 119.600 -0.006 0.000 2.245 42 M HA -0.002 4.478 4.480 -0.000 0.000 0.344 42 M C 0.249 176.561 176.300 0.021 0.000 1.170 42 M CA 0.519 55.824 55.300 0.009 0.000 1.135 42 M CB 0.541 33.167 32.600 0.042 0.000 1.574 42 M HN 0.020 nan 8.290 nan 0.000 0.452 43 E N 2.527 122.738 120.200 0.018 0.000 2.331 43 E HA 0.055 4.405 4.350 -0.000 0.000 0.272 43 E C -0.418 176.197 176.600 0.025 0.000 1.036 43 E CA -0.213 56.195 56.400 0.014 0.000 0.864 43 E CB 0.523 30.228 29.700 0.009 0.000 1.035 43 E HN 0.637 nan 8.360 nan 0.000 0.408 44 N N 1.746 120.456 118.700 0.017 0.000 2.756 44 N HA -0.200 4.540 4.740 -0.000 0.000 0.248 44 N C -0.631 174.889 175.510 0.017 0.000 1.062 44 N CA 1.132 54.193 53.050 0.019 0.000 0.696 44 N CB -1.872 36.630 38.487 0.024 0.000 0.946 44 N HN 0.477 nan 8.380 nan 0.000 0.548 45 I N -3.642 116.938 120.570 0.017 0.000 2.562 45 I HA 0.621 4.791 4.170 -0.000 0.000 0.301 45 I C 1.413 177.526 176.117 -0.007 0.000 1.003 45 I CA -0.661 60.646 61.300 0.011 0.000 1.127 45 I CB 2.116 40.144 38.000 0.047 0.000 1.304 45 I HN 0.027 nan 8.210 nan 0.000 0.446 46 T N -0.063 114.466 114.554 -0.041 0.000 2.987 46 T HA 0.327 4.676 4.350 -0.000 0.000 0.248 46 T C 0.362 175.045 174.700 -0.028 0.000 0.997 46 T CA 0.152 62.227 62.100 -0.041 0.000 1.013 46 T CB 0.066 68.891 68.868 -0.072 0.000 1.077 46 T HN 0.713 nan 8.240 nan 0.000 0.483 47 E N -0.243 119.929 120.200 -0.047 0.000 2.366 47 E HA 0.679 5.028 4.350 -0.000 0.000 0.278 47 E C -1.998 174.649 176.600 0.078 0.000 0.923 47 E CA -0.755 55.656 56.400 0.018 0.000 0.761 47 E CB 1.992 31.719 29.700 0.044 0.000 1.231 47 E HN 0.384 nan 8.360 nan 0.000 0.443 48 I N 2.583 123.211 120.570 0.097 0.000 2.466 48 I HA 0.496 4.666 4.170 -0.000 0.000 0.289 48 I C -0.973 175.223 176.117 0.131 0.000 1.026 48 I CA -0.834 60.532 61.300 0.109 0.000 1.078 48 I CB 1.736 39.716 38.000 -0.034 0.000 1.249 48 I HN 0.450 nan 8.210 nan 0.000 0.429 49 C N 5.144 124.608 119.300 0.275 0.000 2.441 49 C HA 0.510 4.970 4.460 -0.000 0.000 0.318 49 C C -0.711 174.479 174.990 0.332 0.000 1.222 49 C CA -0.731 58.443 59.018 0.259 0.000 1.474 49 C CB 1.307 29.182 27.740 0.225 0.000 2.125 49 C HN 0.633 nan 8.230 nan 0.000 0.479 50 Y N 2.222 122.629 120.300 0.177 0.000 2.364 50 Y HA 0.393 4.943 4.550 -0.000 0.000 0.340 50 Y C 0.580 176.579 175.900 0.164 0.000 0.975 50 Y CA -0.324 57.903 58.100 0.212 0.000 1.089 50 Y CB 1.053 39.716 38.460 0.338 0.000 1.192 50 Y HN 0.784 nan 8.280 nan 0.000 0.454 51 N N 2.954 121.388 118.700 -0.444 0.000 2.187 51 N HA 0.228 4.968 4.740 -0.000 0.000 0.212 51 N C 0.601 175.873 175.510 -0.396 0.000 1.152 51 N CA 0.355 53.222 53.050 -0.304 0.000 0.872 51 N CB 0.858 39.235 38.487 -0.183 0.000 1.025 51 N HN 0.987 nan 8.380 nan 0.000 0.514 52 G N 2.138 110.446 108.800 -0.820 0.000 2.137 52 G HA2 -0.280 3.679 3.960 -0.000 0.000 0.237 52 G HA3 -0.280 3.679 3.960 -0.000 0.000 0.237 52 G C -0.181 174.587 174.900 -0.220 0.000 1.002 52 G CA 0.224 45.107 45.100 -0.362 0.000 0.702 52 G HN 0.678 nan 8.290 nan 0.000 0.515 53 N N -1.390 117.113 118.700 -0.327 0.000 2.628 53 N HA 0.369 5.109 4.740 -0.000 0.000 0.299 53 N C 0.826 176.312 175.510 -0.041 0.000 1.834 53 N CA -0.488 52.503 53.050 -0.098 0.000 0.871 53 N CB 0.470 38.919 38.487 -0.063 0.000 1.377 53 N HN -0.014 nan 8.380 nan 0.000 0.493 54 K N -0.371 120.080 120.400 0.085 0.000 3.209 54 K HA -0.118 4.202 4.320 -0.000 0.000 0.289 54 K C -0.879 175.725 176.600 0.007 0.000 1.191 54 K CA 0.512 56.877 56.287 0.130 0.000 0.851 54 K CB -1.956 30.584 32.500 0.067 0.000 1.242 54 K HN 0.401 nan 8.250 nan 0.000 0.480 55 V N 0.884 120.785 119.914 -0.021 0.000 2.483 55 V HA 0.349 4.469 4.120 -0.000 0.000 0.297 55 V C 0.292 176.320 176.094 -0.110 0.000 1.027 55 V CA -1.006 61.198 62.300 -0.159 0.000 0.855 55 V CB 2.358 34.032 31.823 -0.247 0.000 0.995 55 V HN -0.047 nan 8.190 nan 0.000 0.424 56 V N 4.132 123.921 119.914 -0.207 0.000 2.407 56 V HA 0.390 4.510 4.120 -0.000 0.000 0.278 56 V C -0.787 175.212 176.094 -0.160 0.000 1.037 56 V CA -0.408 61.793 62.300 -0.165 0.000 0.900 56 V CB 1.290 32.722 31.823 -0.651 0.000 0.983 56 V HN 0.885 nan 8.190 nan 0.000 0.459 57 W N 3.800 125.156 121.300 0.093 0.000 2.391 57 W HA 0.655 5.315 4.660 0.000 0.000 0.311 57 W C -0.483 176.272 176.519 0.392 0.000 1.087 57 W CA -0.559 56.927 57.345 0.235 0.000 1.209 57 W CB 1.670 31.196 29.460 0.110 0.000 1.273 57 W HN 0.269 nan 8.180 nan 0.000 0.482 58 V N 5.405 125.708 119.914 0.648 0.000 2.448 58 V HA 0.363 4.483 4.120 -0.000 0.000 0.295 58 V C -0.733 175.504 176.094 0.238 0.000 1.025 58 V CA -1.103 61.455 62.300 0.431 0.000 0.859 58 V CB 1.440 33.521 31.823 0.429 0.000 0.988 58 V HN 0.303 nan 8.190 nan 0.000 0.431 59 L N 6.160 127.265 121.223 -0.197 0.000 2.265 59 L HA 0.535 4.875 4.340 -0.000 0.000 0.289 59 L C 0.107 176.795 176.870 -0.304 0.000 1.033 59 L CA 0.076 54.499 54.840 -0.694 0.000 0.814 59 L CB 0.768 41.973 42.059 -1.424 0.000 1.203 59 L HN 0.572 nan 8.230 nan 0.000 0.423 60 K N 3.332 123.608 120.400 -0.206 0.000 2.107 60 K HA 0.267 4.587 4.320 -0.000 0.000 0.251 60 K C 0.860 177.398 176.600 -0.104 0.000 1.012 60 K CA -0.625 55.609 56.287 -0.088 0.000 0.920 60 K CB 0.513 32.999 32.500 -0.022 0.000 1.033 60 K HN 0.507 nan 8.250 nan 0.000 0.478 61 N N 1.821 120.494 118.700 -0.046 0.000 2.205 61 N HA -0.178 4.562 4.740 -0.000 0.000 0.186 61 N C 1.023 176.519 175.510 -0.023 0.000 1.015 61 N CA 1.295 54.329 53.050 -0.028 0.000 0.862 61 N CB -0.329 38.162 38.487 0.007 0.000 0.986 61 N HN 0.592 nan 8.380 nan 0.000 0.429 62 N N -0.146 118.544 118.700 -0.016 0.000 2.521 62 N HA -0.003 4.737 4.740 -0.000 0.000 0.188 62 N C 1.063 176.567 175.510 -0.011 0.000 1.146 62 N CA 1.067 54.118 53.050 0.001 0.000 0.893 62 N CB -0.251 38.246 38.487 0.017 0.000 0.975 62 N HN 0.217 nan 8.380 nan 0.000 0.451 63 G N -0.497 108.264 108.800 -0.065 0.000 2.176 63 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.232 63 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.232 63 G C -0.409 174.421 174.900 -0.116 0.000 0.986 63 G CA 0.139 45.180 45.100 -0.097 0.000 0.643 63 G HN 0.611 nan 8.290 nan 0.000 0.522 64 E N -0.188 119.960 120.200 -0.087 0.000 2.259 64 E HA 0.433 4.782 4.350 -0.000 0.000 0.281 64 E C -0.372 176.205 176.600 -0.038 0.000 1.027 64 E CA -1.074 55.321 56.400 -0.009 0.000 0.838 64 E CB 0.454 30.179 29.700 0.042 0.000 1.066 64 E HN 0.301 nan 8.360 nan 0.000 0.401 65 W N 3.412 124.783 121.300 0.118 0.000 2.322 65 W HA 0.202 4.862 4.660 -0.001 0.000 0.307 65 W C 0.313 176.971 176.519 0.231 0.000 1.220 65 W CA -0.358 57.111 57.345 0.207 0.000 1.210 65 W CB 1.042 30.626 29.460 0.208 0.000 1.223 65 W HN 0.361 nan 8.180 nan 0.000 0.511 66 Q N 5.801 125.870 119.800 0.448 0.000 2.325 66 Q HA 0.347 4.686 4.340 -0.000 0.000 0.270 66 Q C -2.387 173.516 176.000 -0.161 0.000 1.020 66 Q CA -2.138 53.726 55.803 0.102 0.000 0.785 66 Q CB 2.530 31.268 28.738 0.000 0.000 1.259 66 Q HN 0.083 nan 8.270 nan 0.000 0.452 67 P HA 0.352 nan 4.420 nan 0.000 0.286 67 P C -1.210 175.517 177.300 -0.955 0.000 1.261 67 P CA -0.222 62.207 63.100 -1.118 0.000 0.821 67 P CB 0.681 31.515 31.700 -1.443 0.000 1.013 68 F N 0.046 119.755 119.950 -0.401 0.000 2.562 68 F HA 0.236 4.763 4.527 -0.000 0.000 0.319 68 F C 0.462 176.148 175.800 -0.190 0.000 1.154 68 F CA -0.652 57.255 58.000 -0.155 0.000 0.931 68 F CB 1.603 40.676 39.000 0.122 0.000 1.198 68 F HN 0.192 nan 8.300 nan 0.000 0.444 69 D N 2.091 122.501 120.400 0.017 0.000 2.390 69 D HA 0.350 4.989 4.640 -0.000 0.000 0.249 69 D C 0.311 176.612 176.300 0.002 0.000 1.144 69 D CA 0.196 54.179 54.000 -0.027 0.000 0.880 69 D CB 1.191 41.976 40.800 -0.026 0.000 1.182 69 D HN 0.349 nan 8.370 nan 0.000 0.451 70 V N 1.819 121.687 119.914 -0.077 0.000 3.111 70 V HA 0.326 4.446 4.120 -0.000 0.000 0.343 70 V C 1.557 177.629 176.094 -0.037 0.000 1.417 70 V CA -0.567 61.664 62.300 -0.116 0.000 1.142 70 V CB 0.142 31.648 31.823 -0.528 0.000 1.114 70 V HN 0.542 nan 8.190 nan 0.000 0.520 71 R N 1.174 121.673 120.500 -0.002 0.000 2.152 71 R HA -0.085 4.255 4.340 -0.000 0.000 0.232 71 R C 1.807 178.132 176.300 0.041 0.000 1.117 71 R CA 1.966 58.084 56.100 0.030 0.000 0.981 71 R CB -0.237 30.075 30.300 0.020 0.000 0.870 71 R HN 0.785 nan 8.270 nan 0.000 0.451 72 D N 0.184 120.605 120.400 0.035 0.000 2.347 72 D HA 0.008 4.648 4.640 -0.000 0.000 0.213 72 D C 0.330 176.658 176.300 0.047 0.000 0.985 72 D CA 0.208 54.229 54.000 0.034 0.000 0.879 72 D CB -0.002 40.813 40.800 0.025 0.000 0.919 72 D HN 0.264 nan 8.370 nan 0.000 0.526 73 R N -0.571 119.976 120.500 0.078 0.000 2.265 73 R HA 0.519 4.859 4.340 -0.000 0.000 0.319 73 R C 1.773 178.131 176.300 0.096 0.000 1.006 73 R CA 0.246 56.408 56.100 0.104 0.000 0.880 73 R CB 1.653 32.074 30.300 0.200 0.000 1.077 73 R HN 0.204 nan 8.270 nan 0.000 0.454 74 K N 2.145 122.568 120.400 0.038 0.000 2.209 74 K HA -0.121 4.198 4.320 -0.000 0.000 0.204 74 K C 1.848 178.428 176.600 -0.034 0.000 1.048 74 K CA 1.845 58.136 56.287 0.006 0.000 0.940 74 K CB -0.565 31.926 32.500 -0.016 0.000 0.729 74 K HN 0.730 nan 8.250 nan 0.000 0.451 75 A N -0.465 122.310 122.820 -0.076 0.000 2.070 75 A HA 0.168 4.488 4.320 -0.000 0.000 0.220 75 A C 1.677 178.979 177.584 -0.470 0.000 1.159 75 A CA 1.110 52.982 52.037 -0.276 0.000 0.656 75 A CB -0.383 18.390 19.000 -0.378 0.000 0.800 75 A HN 0.528 nan 8.150 nan 0.000 0.453 76 F N 0.170 120.015 119.950 -0.175 0.000 2.660 76 F HA 0.236 4.763 4.527 -0.000 0.000 0.297 76 F C 1.326 177.077 175.800 -0.082 0.000 1.132 76 F CA 0.103 57.974 58.000 -0.216 0.000 1.372 76 F CB 0.094 38.938 39.000 -0.261 0.000 1.003 76 F HN 0.102 nan 8.300 nan 0.000 0.524 77 S N 0.320 116.041 115.700 0.035 0.000 2.584 77 S HA 0.102 4.572 4.470 -0.000 0.000 0.270 77 S C 1.640 176.266 174.600 0.043 0.000 1.346 77 S CA -0.549 57.678 58.200 0.045 0.000 1.018 77 S CB 0.715 63.923 63.200 0.014 0.000 0.899 77 S HN 0.389 nan 8.310 nan 0.000 0.542 78 L N 3.045 124.310 121.223 0.069 0.000 2.042 78 L HA -0.115 4.225 4.340 -0.000 0.000 0.210 78 L C 2.896 179.806 176.870 0.067 0.000 1.076 78 L CA 1.873 56.762 54.840 0.081 0.000 0.749 78 L CB -0.901 41.205 42.059 0.079 0.000 0.893 78 L HN 0.948 nan 8.230 nan 0.000 0.432 79 S N -0.776 114.953 115.700 0.049 0.000 2.383 79 S HA -0.134 4.336 4.470 -0.000 0.000 0.227 79 S C 2.079 176.716 174.600 0.063 0.000 1.026 79 S CA 0.398 58.629 58.200 0.052 0.000 0.981 79 S CB -0.198 63.020 63.200 0.030 0.000 0.818 79 S HN 0.279 nan 8.310 nan 0.000 0.472 80 R N 1.258 121.771 120.500 0.021 0.000 2.115 80 R HA 0.277 4.617 4.340 -0.000 0.000 0.230 80 R C 2.202 178.519 176.300 0.029 0.000 1.111 80 R CA 0.762 56.866 56.100 0.007 0.000 0.976 80 R CB -1.386 28.855 30.300 -0.098 0.000 0.870 80 R HN 0.478 nan 8.270 nan 0.000 0.445 81 L N -0.337 120.888 121.223 0.004 0.000 2.179 81 L HA -0.035 4.305 4.340 -0.000 0.000 0.208 81 L C 2.227 179.200 176.870 0.172 0.000 1.096 81 L CA 0.696 55.564 54.840 0.047 0.000 0.779 81 L CB -0.266 41.820 42.059 0.046 0.000 0.922 81 L HN 0.051 nan 8.230 nan 0.000 0.443 82 M N -1.009 118.675 119.600 0.141 0.000 2.200 82 M HA -0.186 4.294 4.480 -0.000 0.000 0.265 82 M C 2.300 178.685 176.300 0.141 0.000 1.066 82 M CA 1.589 56.969 55.300 0.134 0.000 1.127 82 M CB -1.157 31.508 32.600 0.108 0.000 1.379 82 M HN 0.276 nan 8.290 nan 0.000 0.420 83 H N 0.093 119.207 119.070 0.073 0.000 2.319 83 H HA -0.212 4.344 4.556 0.000 0.000 0.299 83 H C 1.848 177.229 175.328 0.087 0.000 1.092 83 H CA 2.312 58.398 56.048 0.062 0.000 1.302 83 H CB -0.531 29.256 29.762 0.042 0.000 1.373 83 H HN 0.255 nan 8.280 nan 0.000 0.497 84 F N 0.919 120.793 119.950 -0.128 0.000 2.126 84 F HA -0.157 4.370 4.527 0.000 0.000 0.299 84 F C 2.497 178.248 175.800 -0.082 0.000 1.096 84 F CA 1.798 59.710 58.000 -0.147 0.000 1.255 84 F CB -0.937 38.032 39.000 -0.053 0.000 0.997 84 F HN 0.287 nan 8.300 nan 0.000 0.479 85 A N 0.684 123.484 122.820 -0.033 0.000 1.902 85 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 85 A C 2.344 179.841 177.584 -0.145 0.000 1.181 85 A CA 1.738 53.719 52.037 -0.094 0.000 0.623 85 A CB -0.733 18.317 19.000 0.083 0.000 0.818 85 A HN 0.484 nan 8.150 nan 0.000 0.443 86 R N -1.214 119.222 120.500 -0.107 0.000 2.115 86 R HA -0.101 4.239 4.340 -0.000 0.000 0.230 86 R C 2.206 178.423 176.300 -0.139 0.000 1.111 86 R CA 1.352 57.401 56.100 -0.085 0.000 0.976 86 R CB -0.644 29.640 30.300 -0.027 0.000 0.870 86 R HN 0.611 nan 8.270 nan 0.000 0.445 87 C N -0.309 118.831 119.300 -0.267 0.000 2.429 87 C HA -0.129 4.331 4.460 -0.000 0.000 0.277 87 C C 2.903 177.772 174.990 -0.203 0.000 1.262 87 C CA 0.251 59.114 59.018 -0.258 0.000 1.733 87 C CB -0.737 26.777 27.740 -0.377 0.000 2.010 87 C HN 0.627 nan 8.230 nan 0.000 0.483 88 C N 0.759 119.860 119.300 -0.331 0.000 2.432 88 C HA -0.071 4.389 4.460 -0.000 0.000 0.277 88 C C 3.115 178.080 174.990 -0.042 0.000 1.249 88 C CA 1.321 60.203 59.018 -0.227 0.000 1.725 88 C CB -1.501 26.008 27.740 -0.385 0.000 2.028 88 C HN 0.706 nan 8.230 nan 0.000 0.477 89 A N 1.275 124.057 122.820 -0.063 0.000 1.851 89 A HA -0.218 4.102 4.320 -0.000 0.000 0.216 89 A C 2.331 179.920 177.584 0.008 0.000 1.195 89 A CA 2.823 54.850 52.037 -0.016 0.000 0.622 89 A CB -1.167 17.825 19.000 -0.015 0.000 0.831 89 A HN 0.722 nan 8.150 nan 0.000 0.444 90 S N -1.470 114.237 115.700 0.012 0.000 2.419 90 S HA -0.156 4.314 4.470 -0.000 0.000 0.233 90 S C 1.768 176.415 174.600 0.077 0.000 1.016 90 S CA 1.426 59.645 58.200 0.032 0.000 0.974 90 S CB -0.645 62.570 63.200 0.026 0.000 0.786 90 S HN 0.529 nan 8.310 nan 0.000 0.492 91 F N 2.475 122.385 119.950 -0.068 0.000 2.216 91 F HA 0.207 4.734 4.527 0.001 0.000 0.300 91 F C 1.672 177.449 175.800 -0.039 0.000 1.085 91 F CA 1.002 58.967 58.000 -0.058 0.000 1.326 91 F CB -0.103 38.849 39.000 -0.079 0.000 1.027 91 F HN 0.069 nan 8.300 nan 0.000 0.497 92 K N 1.067 121.371 120.400 -0.161 0.000 2.498 92 K HA 0.115 4.435 4.320 -0.000 0.000 0.207 92 K C -0.027 176.505 176.600 -0.113 0.000 1.033 92 K CA -0.021 56.129 56.287 -0.229 0.000 1.138 92 K CB -0.185 32.225 32.500 -0.149 0.000 0.860 92 K HN 0.299 nan 8.250 nan 0.000 0.490 93 K N 0.669 121.024 120.400 -0.076 0.000 3.071 93 K HA -0.225 4.095 4.320 -0.000 0.000 0.265 93 K C -0.314 176.274 176.600 -0.020 0.000 1.060 93 K CA 0.934 57.198 56.287 -0.039 0.000 0.767 93 K CB -1.226 31.247 32.500 -0.045 0.000 1.241 93 K HN 0.175 nan 8.250 nan 0.000 0.486 94 K N -0.004 120.388 120.400 -0.012 0.000 2.313 94 K HA 0.488 4.808 4.320 -0.000 0.000 0.235 94 K C -0.036 176.569 176.600 0.008 0.000 1.035 94 K CA -0.628 55.659 56.287 -0.000 0.000 0.868 94 K CB 1.939 34.440 32.500 0.001 0.000 1.232 94 K HN 0.104 nan 8.250 nan 0.000 0.459 95 T N 0.019 114.583 114.554 0.016 0.000 2.887 95 T HA 0.613 4.963 4.350 -0.000 0.000 0.288 95 T C -1.280 173.439 174.700 0.031 0.000 1.021 95 T CA -0.761 61.354 62.100 0.025 0.000 1.000 95 T CB 0.678 69.564 68.868 0.031 0.000 1.034 95 T HN 0.490 nan 8.240 nan 0.000 0.467 96 I N 3.748 124.339 120.570 0.036 0.000 2.498 96 I HA 0.590 4.760 4.170 -0.000 0.000 0.290 96 I C -1.617 174.538 176.117 0.063 0.000 1.032 96 I CA -0.494 60.832 61.300 0.044 0.000 1.073 96 I CB 1.586 39.607 38.000 0.034 0.000 1.251 96 I HN 0.954 nan 8.210 nan 0.000 0.426 97 D N 3.130 123.574 120.400 0.074 0.000 2.643 97 D HA 0.241 4.880 4.640 -0.000 0.000 0.283 97 D C -1.027 175.295 176.300 0.037 0.000 1.242 97 D CA -0.722 53.340 54.000 0.105 0.000 0.863 97 D CB 0.773 41.693 40.800 0.200 0.000 1.382 97 D HN 0.388 nan 8.370 nan 0.000 0.444 98 N N -0.918 117.742 118.700 -0.067 0.000 2.346 98 N HA 0.223 4.963 4.740 -0.000 0.000 0.225 98 N C -0.594 174.514 175.510 -0.671 0.000 1.144 98 N CA 0.114 52.951 53.050 -0.356 0.000 0.837 98 N CB 0.124 38.339 38.487 -0.453 0.000 1.069 98 N HN 0.292 nan 8.380 nan 0.000 0.487 99 Y N -0.591 119.723 120.300 0.024 0.000 3.120 99 Y HA 0.279 4.829 4.550 -0.001 0.000 0.144 99 Y C 1.552 177.463 175.900 0.018 0.000 0.878 99 Y CA -0.482 57.630 58.100 0.020 0.000 1.877 99 Y CB 0.333 38.803 38.460 0.018 0.000 1.311 99 Y HN -0.098 nan 8.280 nan 0.000 0.312 100 E N 0.312 120.634 120.200 0.204 0.000 2.415 100 E HA 0.136 4.486 4.350 -0.000 0.000 0.197 100 E C -0.452 176.193 176.600 0.075 0.000 1.007 100 E CA 0.439 56.905 56.400 0.110 0.000 0.890 100 E CB 0.088 29.840 29.700 0.088 0.000 0.891 100 E HN 0.453 nan 8.360 nan 0.000 0.496 101 N N 1.772 120.521 118.700 0.081 0.000 2.818 101 N HA 0.155 4.895 4.740 -0.000 0.000 0.301 101 N C -2.295 173.243 175.510 0.047 0.000 1.821 101 N CA -0.987 52.097 53.050 0.057 0.000 0.930 101 N CB 1.417 39.937 38.487 0.055 0.000 1.263 101 N HN -0.009 nan 8.380 nan 0.000 0.487 102 P HA 0.186 nan 4.420 nan 0.000 0.249 102 P C 0.193 177.511 177.300 0.030 0.000 1.229 102 P CA 0.500 63.613 63.100 0.021 0.000 0.788 102 P CB 0.493 32.193 31.700 0.000 0.000 1.072 103 I N 0.363 120.953 120.570 0.032 0.000 2.406 103 I HA 0.362 4.532 4.170 -0.000 0.000 0.290 103 I C -0.575 175.564 176.117 0.037 0.000 0.999 103 I CA -1.096 60.225 61.300 0.035 0.000 1.124 103 I CB 2.081 40.099 38.000 0.030 0.000 1.289 103 I HN -0.244 nan 8.210 nan 0.000 0.441 104 L N 5.529 126.777 121.223 0.042 0.000 2.385 104 L HA 0.565 4.904 4.340 -0.000 0.000 0.273 104 L C -0.821 176.074 176.870 0.042 0.000 0.990 104 L CA 0.173 55.036 54.840 0.037 0.000 0.821 104 L CB 2.113 44.192 42.059 0.032 0.000 1.279 104 L HN 0.464 nan 8.230 nan 0.000 0.412 105 S N 2.999 118.721 115.700 0.037 0.000 2.498 105 S HA 0.760 5.230 4.470 -0.000 0.000 0.324 105 S C -0.457 174.165 174.600 0.036 0.000 1.071 105 S CA -0.406 57.819 58.200 0.041 0.000 1.113 105 S CB 1.309 64.533 63.200 0.041 0.000 0.976 105 S HN 0.767 nan 8.310 nan 0.000 0.462 106 S N 3.004 118.730 115.700 0.043 0.000 2.998 106 S HA 0.690 5.160 4.470 -0.000 0.000 0.323 106 S C -1.452 173.193 174.600 0.074 0.000 1.141 106 S CA -0.758 57.470 58.200 0.048 0.000 0.873 106 S CB 0.902 64.127 63.200 0.041 0.000 1.315 106 S HN 0.696 nan 8.310 nan 0.000 0.637 107 N N -0.298 118.483 118.700 0.134 0.000 2.357 107 N HA 0.584 5.324 4.740 -0.000 0.000 0.284 107 N C -1.405 174.216 175.510 0.185 0.000 1.236 107 N CA -0.677 52.471 53.050 0.164 0.000 0.774 107 N CB 1.176 39.773 38.487 0.182 0.000 1.534 107 N HN 0.413 nan 8.380 nan 0.000 0.478 108 L N 0.529 121.810 121.223 0.096 0.000 2.448 108 L HA 0.516 4.856 4.340 -0.000 0.000 0.258 108 L C 1.526 178.358 176.870 -0.063 0.000 1.104 108 L CA -0.599 54.236 54.840 -0.008 0.000 0.800 108 L CB 0.547 42.629 42.059 0.039 0.000 1.241 108 L HN 0.751 nan 8.230 nan 0.000 0.472 109 A N 0.479 123.163 122.820 -0.226 0.000 1.908 109 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 109 A C 1.564 179.109 177.584 -0.065 0.000 1.181 109 A CA 1.711 53.598 52.037 -0.249 0.000 0.627 109 A CB -0.568 18.268 19.000 -0.273 0.000 0.818 109 A HN 0.842 nan 8.150 nan 0.000 0.445 110 N N -0.693 117.979 118.700 -0.047 0.000 2.515 110 N HA 0.166 4.906 4.740 -0.000 0.000 0.191 110 N C 1.102 176.602 175.510 -0.017 0.000 1.182 110 N CA 1.092 54.123 53.050 -0.032 0.000 0.879 110 N CB 0.267 38.737 38.487 -0.030 0.000 0.984 110 N HN 0.725 nan 8.380 nan 0.000 0.453 111 G N 0.685 109.495 108.800 0.017 0.000 2.175 111 G HA2 -0.262 3.697 3.960 -0.000 0.000 0.244 111 G HA3 -0.262 3.697 3.960 -0.000 0.000 0.244 111 G C -0.107 174.807 174.900 0.025 0.000 0.982 111 G CA -0.003 45.111 45.100 0.023 0.000 0.641 111 G HN 0.474 nan 8.290 nan 0.000 0.527 112 E N 1.476 121.692 120.200 0.028 0.000 2.392 112 E HA 0.278 4.628 4.350 -0.000 0.000 0.264 112 E C 0.247 176.876 176.600 0.049 0.000 1.024 112 E CA -0.209 56.211 56.400 0.033 0.000 0.903 112 E CB 0.921 30.638 29.700 0.028 0.000 0.963 112 E HN 0.500 nan 8.360 nan 0.000 0.432 113 R N 1.292 121.821 120.500 0.048 0.000 2.490 113 R HA 0.343 4.683 4.340 -0.000 0.000 0.280 113 R C -0.372 175.965 176.300 0.061 0.000 1.077 113 R CA -0.522 55.612 56.100 0.056 0.000 1.065 113 R CB 0.964 31.297 30.300 0.056 0.000 1.003 113 R HN 0.369 nan 8.270 nan 0.000 0.470 114 V N 2.259 122.214 119.914 0.069 0.000 2.540 114 V HA 0.244 4.364 4.120 -0.000 0.000 0.302 114 V C -0.499 175.642 176.094 0.078 0.000 1.035 114 V CA -0.977 61.371 62.300 0.080 0.000 0.873 114 V CB 1.647 33.527 31.823 0.095 0.000 0.992 114 V HN 0.615 nan 8.190 nan 0.000 0.428 115 Q N 3.716 123.568 119.800 0.087 0.000 2.333 115 Q HA 0.713 5.053 4.340 -0.000 0.000 0.268 115 Q C -1.354 174.710 176.000 0.106 0.000 1.007 115 Q CA -0.147 55.706 55.803 0.083 0.000 0.810 115 Q CB 1.620 30.402 28.738 0.074 0.000 1.264 115 Q HN 0.773 nan 8.270 nan 0.000 0.452 116 I N 3.898 124.528 120.570 0.100 0.000 2.465 116 I HA 0.547 4.717 4.170 -0.000 0.000 0.291 116 I C -0.877 175.295 176.117 0.092 0.000 1.014 116 I CA -1.245 60.129 61.300 0.123 0.000 1.093 116 I CB 1.997 40.080 38.000 0.138 0.000 1.267 116 I HN 0.293 nan 8.210 nan 0.000 0.431 117 V N 6.751 126.721 119.914 0.095 0.000 2.604 117 V HA 0.556 4.676 4.120 -0.000 0.000 0.305 117 V C -0.066 176.069 176.094 0.068 0.000 1.043 117 V CA -0.531 61.808 62.300 0.065 0.000 0.888 117 V CB 2.143 33.994 31.823 0.046 0.000 0.995 117 V HN 0.516 nan 8.190 nan 0.000 0.429 118 L N 1.557 122.807 121.223 0.045 0.000 2.279 118 L HA 0.602 4.942 4.340 -0.000 0.000 0.262 118 L C 0.516 177.387 176.870 0.002 0.000 1.019 118 L CA -0.740 54.120 54.840 0.034 0.000 0.823 118 L CB 2.028 44.103 42.059 0.027 0.000 1.358 118 L HN 0.644 nan 8.230 nan 0.000 0.432 119 S N 1.006 116.698 115.700 -0.013 0.000 2.560 119 S HA 0.138 4.608 4.470 -0.000 0.000 0.284 119 S C -1.790 172.758 174.600 -0.086 0.000 1.327 119 S CA -0.793 57.381 58.200 -0.043 0.000 1.055 119 S CB 0.572 63.744 63.200 -0.048 0.000 0.868 119 S HN 0.417 nan 8.310 nan 0.000 0.506 120 P HA 0.160 nan 4.420 nan 0.000 0.262 120 P C 0.943 178.227 177.300 -0.028 0.000 1.304 120 P CA -0.033 63.035 63.100 -0.053 0.000 0.859 120 P CB 0.068 31.734 31.700 -0.056 0.000 1.310 121 V N -0.241 119.661 119.914 -0.020 0.000 2.488 121 V HA -0.080 4.040 4.120 -0.000 0.000 0.246 121 V C 1.663 177.752 176.094 -0.009 0.000 1.046 121 V CA 2.011 64.305 62.300 -0.009 0.000 1.053 121 V CB -1.471 30.352 31.823 -0.000 0.000 0.679 121 V HN 0.295 nan 8.190 nan 0.000 0.458 122 T N -2.682 111.868 114.554 -0.007 0.000 2.754 122 T HA 0.273 4.623 4.350 -0.000 0.000 0.286 122 T C 1.147 175.838 174.700 -0.014 0.000 0.997 122 T CA 0.254 62.349 62.100 -0.008 0.000 0.982 122 T CB 1.667 70.537 68.868 0.004 0.000 1.027 122 T HN -0.099 nan 8.240 nan 0.000 0.529 123 V N 1.248 121.152 119.914 -0.017 0.000 2.407 123 V HA -0.012 4.108 4.120 -0.000 0.000 0.248 123 V C 0.579 176.665 176.094 -0.014 0.000 1.055 123 V CA 2.370 64.659 62.300 -0.019 0.000 1.049 123 V CB -1.331 30.477 31.823 -0.024 0.000 0.662 123 V HN 1.135 nan 8.190 nan 0.000 0.455 124 N N -2.196 116.498 118.700 -0.009 0.000 3.039 124 N HA 0.251 4.990 4.740 -0.000 0.000 0.257 124 N C -0.380 175.129 175.510 -0.002 0.000 1.497 124 N CA -0.089 52.957 53.050 -0.006 0.000 0.861 124 N CB 0.357 38.843 38.487 -0.002 0.000 1.479 124 N HN -0.018 nan 8.380 nan 0.000 0.547 125 D N -0.865 119.533 120.400 -0.002 0.000 2.350 125 D HA -0.074 4.566 4.640 -0.000 0.000 0.216 125 D C 0.178 176.492 176.300 0.023 0.000 0.968 125 D CA 0.925 54.925 54.000 0.001 0.000 0.894 125 D CB -0.063 40.734 40.800 -0.004 0.000 0.909 125 D HN 0.690 nan 8.370 nan 0.000 0.520 126 E N -0.256 119.963 120.200 0.031 0.000 2.465 126 E HA 0.090 4.440 4.350 -0.000 0.000 0.195 126 E C -0.249 176.393 176.600 0.070 0.000 1.028 126 E CA 0.106 56.538 56.400 0.053 0.000 0.899 126 E CB 0.469 30.198 29.700 0.048 0.000 1.032 126 E HN 0.100 nan 8.360 nan 0.000 0.468 127 T N 1.775 116.362 114.554 0.055 0.000 2.772 127 T HA 0.464 4.814 4.350 -0.000 0.000 0.288 127 T C -0.092 174.657 174.700 0.082 0.000 0.994 127 T CA -0.313 61.819 62.100 0.053 0.000 0.951 127 T CB 0.968 69.843 68.868 0.012 0.000 0.933 127 T HN -0.002 nan 8.240 nan 0.000 0.447 128 I N 2.441 123.100 120.570 0.148 0.000 2.436 128 I HA 0.425 4.595 4.170 -0.000 0.000 0.289 128 I C 0.204 176.457 176.117 0.228 0.000 1.010 128 I CA -0.738 60.680 61.300 0.197 0.000 1.098 128 I CB 1.939 40.095 38.000 0.260 0.000 1.266 128 I HN 0.487 nan 8.210 nan 0.000 0.434 129 S N 7.416 123.217 115.700 0.169 0.000 2.462 129 S HA 0.748 5.218 4.470 -0.000 0.000 0.294 129 S C -0.752 173.978 174.600 0.216 0.000 1.144 129 S CA -0.385 57.906 58.200 0.153 0.000 1.088 129 S CB 0.531 63.771 63.200 0.066 0.000 1.009 129 S HN 0.459 nan 8.310 nan 0.000 0.484 130 I N 3.463 124.192 120.570 0.264 0.000 2.569 130 I HA 0.360 4.530 4.170 -0.000 0.000 0.290 130 I C -0.706 175.509 176.117 0.162 0.000 1.088 130 I CA -0.444 61.008 61.300 0.253 0.000 1.047 130 I CB 2.509 40.729 38.000 0.367 0.000 1.237 130 I HN 0.495 nan 8.210 nan 0.000 0.421 131 S N 6.747 122.515 115.700 0.113 0.000 2.707 131 S HA 0.621 5.091 4.470 -0.000 0.000 0.303 131 S C -0.518 174.112 174.600 0.051 0.000 1.132 131 S CA -0.434 57.817 58.200 0.086 0.000 1.046 131 S CB 1.212 64.469 63.200 0.096 0.000 1.004 131 S HN 0.352 nan 8.310 nan 0.000 0.483 132 I N 2.969 123.540 120.570 0.001 0.000 2.355 132 I HA 0.421 4.590 4.170 -0.000 0.000 0.288 132 I C 0.388 176.518 176.117 0.021 0.000 0.999 132 I CA -0.534 60.756 61.300 -0.017 0.000 1.163 132 I CB 1.080 39.004 38.000 -0.127 0.000 1.316 132 I HN 0.369 nan 8.210 nan 0.000 0.454 133 R N 6.857 127.380 120.500 0.039 0.000 2.265 133 R HA 0.450 4.790 4.340 -0.000 0.000 0.314 133 R C -0.810 175.509 176.300 0.032 0.000 1.053 133 R CA -0.617 55.510 56.100 0.044 0.000 0.931 133 R CB 0.749 31.084 30.300 0.059 0.000 1.024 133 R HN 0.485 nan 8.270 nan 0.000 0.457 134 I N 7.173 127.758 120.570 0.026 0.000 2.331 134 I HA 0.281 4.451 4.170 -0.000 0.000 0.292 134 I C -1.788 174.343 176.117 0.023 0.000 0.998 134 I CA -2.929 58.384 61.300 0.021 0.000 1.267 134 I CB 0.956 38.967 38.000 0.018 0.000 1.386 134 I HN 0.528 nan 8.210 nan 0.000 0.476 135 P HA -0.003 nan 4.420 nan 0.000 0.269 135 P C 0.002 177.316 177.300 0.023 0.000 1.209 135 P CA -0.232 62.883 63.100 0.024 0.000 0.776 135 P CB 0.625 32.335 31.700 0.017 0.000 0.876 136 S N 1.570 117.288 115.700 0.031 0.000 2.457 136 S HA 0.027 4.497 4.470 -0.000 0.000 0.294 136 S C 1.131 175.742 174.600 0.018 0.000 1.201 136 S CA -0.147 58.074 58.200 0.034 0.000 1.112 136 S CB -0.329 62.901 63.200 0.050 0.000 1.018 136 S HN 0.449 nan 8.310 nan 0.000 0.511 137 K N 3.562 123.966 120.400 0.007 0.000 2.102 137 K HA 0.169 4.489 4.320 -0.000 0.000 0.208 137 K C 0.487 177.059 176.600 -0.047 0.000 1.027 137 K CA 0.137 56.413 56.287 -0.017 0.000 0.958 137 K CB -1.088 31.399 32.500 -0.022 0.000 0.819 137 K HN 0.467 nan 8.250 nan 0.000 0.453 138 T N 2.333 116.846 114.554 -0.068 0.000 2.902 138 T HA 0.064 4.414 4.350 -0.000 0.000 0.301 138 T C -0.353 174.234 174.700 -0.189 0.000 1.012 138 T CA 0.082 62.075 62.100 -0.178 0.000 1.151 138 T CB 0.731 69.438 68.868 -0.270 0.000 0.946 138 T HN 0.217 nan 8.240 nan 0.000 0.542 139 T N 3.991 118.388 114.554 -0.261 0.000 2.749 139 T HA 0.396 4.746 4.350 -0.000 0.000 0.287 139 T C -0.624 173.888 174.700 -0.314 0.000 0.970 139 T CA -0.340 61.649 62.100 -0.184 0.000 0.980 139 T CB 0.117 68.902 68.868 -0.138 0.000 0.924 139 T HN 0.402 nan 8.240 nan 0.000 0.456 140 Y N 4.048 124.284 120.300 -0.106 0.000 2.361 140 Y HA 0.425 4.975 4.550 -0.000 0.000 0.332 140 Y C -1.780 174.159 175.900 0.066 0.000 1.101 140 Y CA -2.454 55.562 58.100 -0.141 0.000 1.137 140 Y CB 1.157 39.358 38.460 -0.432 0.000 1.207 140 Y HN 0.447 nan 8.280 nan 0.000 0.463 141 P HA 0.005 nan 4.420 nan 0.000 0.277 141 P C 0.410 177.978 177.300 0.447 0.000 1.240 141 P CA -0.035 63.229 63.100 0.274 0.000 0.798 141 P CB 0.972 32.797 31.700 0.207 0.000 0.979 142 H N 1.561 120.817 119.070 0.310 0.000 2.489 142 H HA -0.111 4.445 4.556 -0.000 0.000 0.293 142 H C 1.595 177.202 175.328 0.465 0.000 1.066 142 H CA 2.048 58.357 56.048 0.435 0.000 1.305 142 H CB 0.083 30.055 29.762 0.350 0.000 1.386 142 H HN 0.464 nan 8.280 nan 0.000 0.551 143 S N 0.319 116.219 115.700 0.332 0.000 2.383 143 S HA -0.217 4.252 4.470 -0.000 0.000 0.229 143 S C 2.125 176.835 174.600 0.183 0.000 1.030 143 S CA 1.212 59.549 58.200 0.227 0.000 1.002 143 S CB -1.256 62.069 63.200 0.208 0.000 0.829 143 S HN 0.524 nan 8.310 nan 0.000 0.467 144 F N 1.951 121.949 119.950 0.081 0.000 2.126 144 F HA -0.042 4.485 4.527 -0.000 0.000 0.299 144 F C 1.715 177.418 175.800 -0.162 0.000 1.096 144 F CA 1.330 59.300 58.000 -0.050 0.000 1.255 144 F CB -0.576 38.379 39.000 -0.075 0.000 0.997 144 F HN 0.174 nan 8.300 nan 0.000 0.479 145 F N 1.194 121.045 119.950 -0.165 0.000 2.134 145 F HA -0.131 4.397 4.527 0.000 0.000 0.299 145 F C 2.448 178.170 175.800 -0.130 0.000 1.097 145 F CA 1.877 59.696 58.000 -0.303 0.000 1.264 145 F CB -0.817 37.989 39.000 -0.322 0.000 1.001 145 F HN 0.018 nan 8.300 nan 0.000 0.479 146 E N 0.004 120.271 120.200 0.111 0.000 2.110 146 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 146 E C 1.978 178.611 176.600 0.054 0.000 0.988 146 E CA 1.400 57.894 56.400 0.157 0.000 0.804 146 E CB -0.253 29.514 29.700 0.111 0.000 0.745 146 E HN 0.547 nan 8.360 nan 0.000 0.458 147 E N 0.299 120.479 120.200 -0.034 0.000 2.158 147 E HA -0.098 4.252 4.350 -0.000 0.000 0.191 147 E C 1.643 178.162 176.600 -0.136 0.000 0.982 147 E CA 0.545 56.908 56.400 -0.061 0.000 0.823 147 E CB 0.227 29.902 29.700 -0.043 0.000 0.766 147 E HN 0.100 nan 8.360 nan 0.000 0.468 148 Q N -0.595 119.028 119.800 -0.296 0.000 2.280 148 Q HA 0.126 4.466 4.340 -0.000 0.000 0.201 148 Q C 0.654 176.535 176.000 -0.198 0.000 0.890 148 Q CA 0.496 56.091 55.803 -0.347 0.000 0.947 148 Q CB 1.428 29.719 28.738 -0.745 0.000 1.081 148 Q HN 0.379 nan 8.270 nan 0.000 0.502 149 G N 1.097 109.849 108.800 -0.080 0.000 2.142 149 G HA2 -0.319 3.640 3.960 -0.000 0.000 0.225 149 G HA3 -0.319 3.640 3.960 -0.000 0.000 0.225 149 G C 0.380 175.289 174.900 0.016 0.000 1.015 149 G CA 0.264 45.359 45.100 -0.009 0.000 0.716 149 G HN 0.429 nan 8.290 nan 0.000 0.508 150 F N 0.239 120.124 119.950 -0.108 0.000 2.161 150 F HA 0.019 4.546 4.527 -0.001 0.000 0.300 150 F C 2.083 177.730 175.800 -0.256 0.000 1.089 150 F CA 2.126 60.010 58.000 -0.193 0.000 1.282 150 F CB 0.027 38.913 39.000 -0.190 0.000 1.010 150 F HN 0.298 nan 8.300 nan 0.000 0.485 151 Y N -0.693 119.651 120.300 0.073 0.000 2.457 151 Y HA 0.114 4.664 4.550 -0.000 0.000 0.263 151 Y C 1.713 177.586 175.900 -0.046 0.000 1.164 151 Y CA -0.126 57.972 58.100 -0.004 0.000 1.274 151 Y CB -0.689 37.840 38.460 0.115 0.000 1.097 151 Y HN -0.014 nan 8.280 nan 0.000 0.523 152 N N 0.437 119.175 118.700 0.064 0.000 2.272 152 N HA -0.133 4.607 4.740 -0.000 0.000 0.185 152 N C 1.501 177.012 175.510 0.001 0.000 1.014 152 N CA 1.200 54.267 53.050 0.030 0.000 0.870 152 N CB -0.256 38.233 38.487 0.003 0.000 0.975 152 N HN 0.396 nan 8.380 nan 0.000 0.433 153 L N -0.050 121.156 121.223 -0.029 0.000 2.313 153 L HA 0.055 4.395 4.340 -0.000 0.000 0.214 153 L C 0.325 177.194 176.870 -0.001 0.000 1.119 153 L CA 0.151 54.976 54.840 -0.026 0.000 0.809 153 L CB -0.213 41.816 42.059 -0.050 0.000 0.933 153 L HN 0.036 nan 8.230 nan 0.000 0.449 154 L N 1.145 122.378 121.223 0.018 0.000 2.360 154 L HA 0.020 4.360 4.340 -0.000 0.000 0.276 154 L C 0.864 177.744 176.870 0.016 0.000 1.121 154 L CA -0.391 54.469 54.840 0.033 0.000 0.845 154 L CB 0.687 42.784 42.059 0.064 0.000 1.143 154 L HN 0.139 nan 8.230 nan 0.000 0.452 155 D N 0.266 120.673 120.400 0.011 0.000 2.363 155 D HA -0.110 4.530 4.640 -0.000 0.000 0.226 155 D C 0.494 176.787 176.300 -0.012 0.000 1.020 155 D CA 0.237 54.237 54.000 0.001 0.000 0.892 155 D CB -0.332 40.470 40.800 0.004 0.000 0.900 155 D HN 0.680 nan 8.370 nan 0.000 0.531 156 N N -0.633 118.052 118.700 -0.024 0.000 2.599 156 N HA 0.106 4.846 4.740 -0.000 0.000 0.309 156 N C 0.829 176.288 175.510 -0.085 0.000 1.743 156 N CA -0.785 52.233 53.050 -0.053 0.000 0.918 156 N CB 0.965 39.414 38.487 -0.062 0.000 1.339 156 N HN -0.099 nan 8.380 nan 0.000 0.493 157 K N 1.070 121.436 120.400 -0.056 0.000 2.001 157 K HA -0.257 4.063 4.320 -0.000 0.000 0.223 157 K C 1.096 177.603 176.600 -0.155 0.000 1.055 157 K CA 1.853 58.102 56.287 -0.062 0.000 0.965 157 K CB 0.026 32.517 32.500 -0.015 0.000 0.730 157 K HN 0.278 nan 8.250 nan 0.000 0.449 158 E N 0.337 120.459 120.200 -0.129 0.000 2.204 158 E HA -0.199 4.151 4.350 -0.000 0.000 0.194 158 E C 1.978 178.470 176.600 -0.181 0.000 0.989 158 E CA 0.867 57.176 56.400 -0.152 0.000 0.824 158 E CB -0.046 29.597 29.700 -0.096 0.000 0.756 158 E HN 0.491 nan 8.360 nan 0.000 0.477 159 Q N 0.212 119.910 119.800 -0.170 0.000 2.123 159 Q HA -0.069 4.271 4.340 -0.000 0.000 0.199 159 Q C 1.974 177.806 176.000 -0.280 0.000 0.966 159 Q CA 1.200 56.896 55.803 -0.179 0.000 0.845 159 Q CB 0.050 28.707 28.738 -0.136 0.000 0.907 159 Q HN 0.197 nan 8.270 nan 0.000 0.439 160 A N 0.738 123.324 122.820 -0.390 0.000 1.897 160 A HA -0.109 4.211 4.320 -0.000 0.000 0.215 160 A C 1.950 179.143 177.584 -0.653 0.000 1.181 160 A CA 0.960 52.553 52.037 -0.739 0.000 0.620 160 A CB -0.508 18.037 19.000 -0.758 0.000 0.821 160 A HN 0.427 nan 8.150 nan 0.000 0.443 161 I N -0.312 119.940 120.570 -0.529 0.000 2.226 161 I HA -0.209 3.960 4.170 -0.000 0.000 0.245 161 I C 2.627 178.554 176.117 -0.317 0.000 1.100 161 I CA 1.374 62.378 61.300 -0.493 0.000 1.374 161 I CB -0.321 37.358 38.000 -0.534 0.000 1.057 161 I HN 0.200 nan 8.210 nan 0.000 0.413 162 S N 0.751 116.290 115.700 -0.268 0.000 2.368 162 S HA -0.149 4.321 4.470 -0.000 0.000 0.225 162 S C 2.279 176.775 174.600 -0.173 0.000 1.030 162 S CA 1.330 59.405 58.200 -0.208 0.000 0.999 162 S CB -0.332 62.774 63.200 -0.156 0.000 0.844 162 S HN 0.542 nan 8.310 nan 0.000 0.459 163 A N 1.125 123.847 122.820 -0.163 0.000 1.902 163 A HA -0.082 4.237 4.320 -0.000 0.000 0.217 163 A C 2.112 179.737 177.584 0.069 0.000 1.181 163 A CA 1.407 53.414 52.037 -0.051 0.000 0.623 163 A CB -0.641 18.322 19.000 -0.063 0.000 0.818 163 A HN 0.446 nan 8.150 nan 0.000 0.443 164 I N -0.338 120.312 120.570 0.133 0.000 2.252 164 I HA -0.192 3.978 4.170 -0.000 0.000 0.245 164 I C 2.206 178.273 176.117 -0.083 0.000 1.102 164 I CA 1.784 63.212 61.300 0.212 0.000 1.385 164 I CB -0.241 38.021 38.000 0.437 0.000 1.064 164 I HN 0.251 nan 8.210 nan 0.000 0.414 165 K N 0.206 120.399 120.400 -0.344 0.000 2.026 165 K HA -0.170 4.150 4.320 -0.000 0.000 0.208 165 K C 1.747 178.195 176.600 -0.254 0.000 1.048 165 K CA 1.822 57.729 56.287 -0.633 0.000 0.929 165 K CB -0.291 31.698 32.500 -0.852 0.000 0.713 165 K HN 0.346 nan 8.250 nan 0.000 0.439 166 D N -0.269 120.040 120.400 -0.152 0.000 2.183 166 D HA -0.062 4.577 4.640 -0.000 0.000 0.203 166 D C 1.929 178.222 176.300 -0.011 0.000 0.969 166 D CA 1.053 55.015 54.000 -0.064 0.000 0.842 166 D CB -0.315 40.451 40.800 -0.056 0.000 0.957 166 D HN 0.338 nan 8.370 nan 0.000 0.484 167 G N 1.204 110.011 108.800 0.011 0.000 2.402 167 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.216 167 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.216 167 G C 1.604 176.540 174.900 0.060 0.000 1.162 167 G CA 0.087 45.218 45.100 0.051 0.000 0.777 167 G HN 0.151 nan 8.290 nan 0.000 0.539 168 I N 1.904 122.509 120.570 0.060 0.000 2.286 168 I HA -0.146 4.023 4.170 -0.000 0.000 0.248 168 I C 3.217 179.389 176.117 0.091 0.000 1.115 168 I CA 1.296 62.647 61.300 0.085 0.000 1.392 168 I CB -1.133 36.935 38.000 0.115 0.000 1.065 168 I HN 0.264 nan 8.210 nan 0.000 0.418 169 A N 0.447 123.313 122.820 0.077 0.000 1.930 169 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 169 A C 2.255 179.873 177.584 0.057 0.000 1.175 169 A CA 1.125 53.207 52.037 0.076 0.000 0.627 169 A CB -0.516 18.518 19.000 0.057 0.000 0.815 169 A HN 0.311 nan 8.150 nan 0.000 0.443 170 I N -1.107 119.490 120.570 0.045 0.000 3.578 170 I HA 0.105 4.275 4.170 -0.000 0.000 0.295 170 I C 1.352 177.494 176.117 0.043 0.000 1.280 170 I CA 1.444 62.766 61.300 0.036 0.000 1.347 170 I CB -0.617 37.398 38.000 0.025 0.000 1.051 170 I HN 0.532 nan 8.210 nan 0.000 0.460 171 G N 2.086 110.921 108.800 0.058 0.000 2.215 171 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.198 171 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.198 171 G C 0.183 175.125 174.900 0.070 0.000 1.047 171 G CA -0.380 44.760 45.100 0.067 0.000 0.747 171 G HN 0.332 nan 8.290 nan 0.000 0.495 172 K N 0.257 120.702 120.400 0.074 0.000 2.237 172 K HA 0.210 4.530 4.320 -0.000 0.000 0.270 172 K C 0.120 176.781 176.600 0.102 0.000 1.015 172 K CA -0.636 55.701 56.287 0.083 0.000 0.949 172 K CB 0.482 33.032 32.500 0.083 0.000 0.976 172 K HN 0.184 nan 8.250 nan 0.000 0.472 173 N N 1.994 120.763 118.700 0.115 0.000 2.405 173 N HA 0.083 4.823 4.740 -0.000 0.000 0.260 173 N C -0.731 174.878 175.510 0.165 0.000 1.152 173 N CA 0.020 53.160 53.050 0.149 0.000 0.948 173 N CB 0.804 39.382 38.487 0.150 0.000 1.111 173 N HN 0.163 nan 8.380 nan 0.000 0.485 174 V N 3.964 123.968 119.914 0.150 0.000 2.495 174 V HA 0.508 4.628 4.120 -0.000 0.000 0.298 174 V C 0.424 176.578 176.094 0.101 0.000 1.031 174 V CA -0.747 61.621 62.300 0.114 0.000 0.871 174 V CB 1.777 33.651 31.823 0.085 0.000 0.988 174 V HN 0.424 nan 8.190 nan 0.000 0.432 175 I N 4.229 124.836 120.570 0.062 0.000 2.433 175 I HA 0.495 4.664 4.170 -0.000 0.000 0.292 175 I C -0.732 175.383 176.117 -0.003 0.000 1.001 175 I CA -0.886 60.419 61.300 0.009 0.000 1.119 175 I CB 2.214 40.187 38.000 -0.045 0.000 1.289 175 I HN 0.263 nan 8.210 nan 0.000 0.438 176 V N 5.582 125.505 119.914 0.015 0.000 2.347 176 V HA 0.364 4.484 4.120 -0.000 0.000 0.280 176 V C -0.024 176.076 176.094 0.010 0.000 1.021 176 V CA -0.490 61.837 62.300 0.043 0.000 0.847 176 V CB 1.182 33.090 31.823 0.142 0.000 0.990 176 V HN 0.969 nan 8.190 nan 0.000 0.444 177 C N 2.665 121.962 119.300 -0.005 0.000 2.848 177 C HA 1.113 5.573 4.460 -0.000 0.000 0.317 177 C C 0.365 175.333 174.990 -0.037 0.000 1.260 177 C CA -0.073 58.957 59.018 0.019 0.000 1.656 177 C CB 1.057 28.819 27.740 0.036 0.000 2.174 177 C HN 1.291 nan 8.230 nan 0.000 0.479 178 G N -0.029 108.753 108.800 -0.030 0.000 2.321 178 G HA2 0.622 4.582 3.960 -0.000 0.000 0.296 178 G HA3 0.622 4.582 3.960 -0.000 0.000 0.296 178 G C -0.521 174.285 174.900 -0.157 0.000 1.287 178 G CA 0.009 44.989 45.100 -0.201 0.000 0.846 178 G HN 1.533 nan 8.290 nan 0.000 0.508 179 G N -1.157 107.507 108.800 -0.228 0.000 2.557 179 G HA2 0.559 4.519 3.960 -0.000 0.000 0.292 179 G HA3 0.559 4.519 3.960 -0.000 0.000 0.292 179 G C 0.272 174.978 174.900 -0.324 0.000 1.237 179 G CA 0.335 45.286 45.100 -0.248 0.000 0.978 179 G HN 1.010 nan 8.290 nan 0.000 0.498 180 T N -0.162 114.191 114.554 -0.334 0.000 2.902 180 T HA 0.385 4.734 4.350 -0.000 0.000 0.301 180 T C 1.394 176.048 174.700 -0.077 0.000 1.012 180 T CA 1.076 63.054 62.100 -0.204 0.000 1.151 180 T CB 0.748 69.566 68.868 -0.084 0.000 0.946 180 T HN 1.863 nan 8.240 nan 0.000 0.542 181 G N 2.434 111.205 108.800 -0.049 0.000 2.176 181 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.252 181 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.252 181 G C 0.917 175.798 174.900 -0.032 0.000 1.024 181 G CA 0.400 45.483 45.100 -0.028 0.000 0.755 181 G HN 1.063 nan 8.290 nan 0.000 0.507 182 S N -1.015 114.649 115.700 -0.060 0.000 2.527 182 S HA 0.405 4.874 4.470 -0.000 0.000 0.222 182 S C 2.066 176.675 174.600 0.014 0.000 0.985 182 S CA 1.135 59.289 58.200 -0.077 0.000 0.921 182 S CB 0.297 63.389 63.200 -0.181 0.000 0.772 182 S HN 2.326 nan 8.310 nan 0.000 0.529 183 G N 1.776 110.604 108.800 0.048 0.000 2.171 183 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.238 183 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.238 183 G C 0.603 175.591 174.900 0.148 0.000 1.039 183 G CA 0.368 45.543 45.100 0.125 0.000 0.759 183 G HN 0.479 nan 8.290 nan 0.000 0.501 184 K N -0.729 119.723 120.400 0.088 0.000 2.001 184 K HA -0.149 4.171 4.320 -0.000 0.000 0.214 184 K C 2.641 179.311 176.600 0.116 0.000 1.050 184 K CA 2.170 58.513 56.287 0.093 0.000 0.934 184 K CB -0.316 32.226 32.500 0.070 0.000 0.718 184 K HN 0.402 nan 8.250 nan 0.000 0.443 185 T N 0.537 115.147 114.554 0.093 0.000 2.737 185 T HA -0.100 4.250 4.350 -0.000 0.000 0.265 185 T C 1.930 176.673 174.700 0.072 0.000 1.038 185 T CA 1.735 63.873 62.100 0.062 0.000 1.144 185 T CB -0.385 68.514 68.868 0.052 0.000 0.866 185 T HN 0.293 nan 8.240 nan 0.000 0.434 186 T N 1.087 115.723 114.554 0.137 0.000 2.699 186 T HA -0.165 4.185 4.350 -0.000 0.000 0.268 186 T C 1.616 176.469 174.700 0.254 0.000 1.036 186 T CA 1.402 63.636 62.100 0.223 0.000 1.147 186 T CB -0.495 68.555 68.868 0.304 0.000 0.862 186 T HN 0.456 nan 8.240 nan 0.000 0.446 187 Y N 1.497 121.803 120.300 0.009 0.000 2.263 187 Y HA 0.010 4.560 4.550 -0.001 0.000 0.292 187 Y C 1.984 177.743 175.900 -0.234 0.000 1.130 187 Y CA 0.532 58.397 58.100 -0.392 0.000 1.179 187 Y CB -0.471 37.653 38.460 -0.560 0.000 0.998 187 Y HN 0.185 nan 8.280 nan 0.000 0.532 188 I N 0.164 120.636 120.570 -0.163 0.000 2.163 188 I HA -0.366 3.804 4.170 -0.000 0.000 0.243 188 I C 2.184 178.157 176.117 -0.240 0.000 1.085 188 I CA 1.824 63.003 61.300 -0.201 0.000 1.347 188 I CB -0.465 37.481 38.000 -0.091 0.000 1.044 188 I HN 0.095 nan 8.210 nan 0.000 0.408 189 K N 0.832 121.127 120.400 -0.174 0.000 2.097 189 K HA -0.153 4.167 4.320 -0.000 0.000 0.206 189 K C 2.344 178.844 176.600 -0.167 0.000 1.049 189 K CA 1.805 57.986 56.287 -0.177 0.000 0.933 189 K CB -0.280 32.152 32.500 -0.114 0.000 0.717 189 K HN 0.435 nan 8.250 nan 0.000 0.442 190 S N 1.590 117.206 115.700 -0.139 0.000 2.383 190 S HA -0.119 4.351 4.470 -0.000 0.000 0.227 190 S C 2.010 176.478 174.600 -0.221 0.000 1.026 190 S CA 1.117 59.281 58.200 -0.060 0.000 0.981 190 S CB -0.649 62.626 63.200 0.126 0.000 0.818 190 S HN 0.479 nan 8.310 nan 0.000 0.472 191 I N -2.155 118.207 120.570 -0.347 0.000 3.428 191 I HA 0.235 4.405 4.170 -0.000 0.000 0.286 191 I C 2.119 178.095 176.117 -0.235 0.000 1.287 191 I CA 0.418 61.571 61.300 -0.245 0.000 1.396 191 I CB -0.486 37.355 38.000 -0.264 0.000 1.062 191 I HN 0.164 nan 8.210 nan 0.000 0.471 192 M N 1.275 120.699 119.600 -0.294 0.000 2.460 192 M HA -0.144 4.336 4.480 -0.000 0.000 0.263 192 M C 2.102 178.165 176.300 -0.395 0.000 1.071 192 M CA 1.448 56.571 55.300 -0.295 0.000 1.096 192 M CB -0.373 32.025 32.600 -0.337 0.000 1.408 192 M HN 0.380 nan 8.290 nan 0.000 0.463 193 E N 0.629 120.451 120.200 -0.631 0.000 2.171 193 E HA -0.210 4.140 4.350 -0.000 0.000 0.197 193 E C 0.936 177.043 176.600 -0.822 0.000 0.997 193 E CA 1.378 57.140 56.400 -1.064 0.000 0.810 193 E CB 0.004 28.884 29.700 -1.367 0.000 0.738 193 E HN 0.584 nan 8.360 nan 0.000 0.467 194 F N 0.093 119.935 119.950 -0.180 0.000 2.693 194 F HA 0.284 4.810 4.527 -0.001 0.000 0.303 194 F C 0.464 176.252 175.800 -0.020 0.000 1.097 194 F CA -0.472 57.464 58.000 -0.105 0.000 1.330 194 F CB 0.351 39.272 39.000 -0.132 0.000 1.067 194 F HN -0.145 nan 8.300 nan 0.000 0.565 195 I N 2.773 123.420 120.570 0.127 0.000 2.416 195 I HA 0.175 4.345 4.170 -0.000 0.000 0.288 195 I C -2.168 174.091 176.117 0.237 0.000 1.051 195 I CA -2.090 59.336 61.300 0.211 0.000 1.375 195 I CB 0.447 38.629 38.000 0.303 0.000 1.407 195 I HN -0.255 nan 8.210 nan 0.000 0.516 196 P HA -0.037 nan 4.420 nan 0.000 0.264 196 P C 0.257 177.484 177.300 -0.123 0.000 1.183 196 P CA -0.148 62.972 63.100 0.032 0.000 0.763 196 P CB 0.419 32.129 31.700 0.016 0.000 0.807 197 K N 2.347 122.671 120.400 -0.126 0.000 2.360 197 K HA -0.190 4.130 4.320 -0.000 0.000 0.201 197 K C 0.542 176.952 176.600 -0.316 0.000 1.046 197 K CA 1.653 57.766 56.287 -0.290 0.000 0.940 197 K CB -0.296 32.188 32.500 -0.027 0.000 0.748 197 K HN 0.296 nan 8.250 nan 0.000 0.465 198 E N 1.322 121.417 120.200 -0.175 0.000 2.481 198 E HA 0.040 4.390 4.350 -0.000 0.000 0.195 198 E C -0.380 176.162 176.600 -0.097 0.000 1.047 198 E CA 0.268 56.606 56.400 -0.103 0.000 0.867 198 E CB 0.231 29.902 29.700 -0.048 0.000 0.858 198 E HN 0.368 nan 8.360 nan 0.000 0.513 199 E N 1.397 121.509 120.200 -0.147 0.000 2.283 199 E HA 0.144 4.494 4.350 -0.000 0.000 0.278 199 E C -0.138 176.468 176.600 0.009 0.000 1.027 199 E CA -0.482 55.892 56.400 -0.043 0.000 0.843 199 E CB 1.181 30.893 29.700 0.021 0.000 1.062 199 E HN 0.011 nan 8.360 nan 0.000 0.401 200 R N 3.976 124.512 120.500 0.060 0.000 2.248 200 R HA 0.210 4.550 4.340 -0.000 0.000 0.328 200 R C -0.519 175.877 176.300 0.159 0.000 1.067 200 R CA -0.128 56.029 56.100 0.095 0.000 0.924 200 R CB 0.092 30.428 30.300 0.059 0.000 1.013 200 R HN 0.451 nan 8.270 nan 0.000 0.454 201 I N 6.097 126.809 120.570 0.236 0.000 2.392 201 I HA 0.325 4.495 4.170 -0.000 0.000 0.295 201 I C -0.018 176.230 176.117 0.218 0.000 0.985 201 I CA -0.838 60.630 61.300 0.280 0.000 1.221 201 I CB 1.763 40.037 38.000 0.457 0.000 1.366 201 I HN 0.533 nan 8.210 nan 0.000 0.467 202 I N 4.917 125.590 120.570 0.172 0.000 2.410 202 I HA 0.229 4.399 4.170 -0.000 0.000 0.286 202 I C 0.026 176.219 176.117 0.126 0.000 1.009 202 I CA -0.270 61.102 61.300 0.120 0.000 1.111 202 I CB 1.951 39.986 38.000 0.057 0.000 1.262 202 I HN 0.630 nan 8.210 nan 0.000 0.443 203 S N 6.980 122.770 115.700 0.151 0.000 2.608 203 S HA 0.801 5.271 4.470 -0.000 0.000 0.291 203 S C -0.625 173.956 174.600 -0.032 0.000 1.146 203 S CA -0.648 57.609 58.200 0.095 0.000 1.043 203 S CB 1.851 65.159 63.200 0.180 0.000 1.037 203 S HN 0.475 nan 8.310 nan 0.000 0.520 204 I N 1.583 122.138 120.570 -0.024 0.000 2.468 204 I HA 0.488 4.658 4.170 -0.000 0.000 0.285 204 I C -0.402 175.754 176.117 0.065 0.000 1.039 204 I CA -0.244 61.051 61.300 -0.007 0.000 1.074 204 I CB 1.791 39.833 38.000 0.069 0.000 1.228 204 I HN 0.773 nan 8.210 nan 0.000 0.436 205 E N 3.687 123.879 120.200 -0.012 0.000 2.456 205 E HA 0.231 4.580 4.350 -0.000 0.000 0.276 205 E C -0.557 175.900 176.600 -0.237 0.000 0.981 205 E CA -0.636 55.782 56.400 0.030 0.000 0.814 205 E CB 1.969 31.708 29.700 0.066 0.000 1.382 205 E HN 0.639 nan 8.360 nan 0.000 0.459 206 D N -0.670 119.469 120.400 -0.435 0.000 2.338 206 D HA -0.026 4.614 4.640 -0.000 0.000 0.208 206 D C 0.381 176.600 176.300 -0.135 0.000 0.997 206 D CA 0.553 54.158 54.000 -0.658 0.000 0.880 206 D CB 0.432 40.683 40.800 -0.915 0.000 0.980 206 D HN 0.376 nan 8.370 nan 0.000 0.509 207 T N -2.188 112.375 114.554 0.014 0.000 2.896 207 T HA 0.355 4.705 4.350 -0.000 0.000 0.297 207 T C -0.530 174.282 174.700 0.186 0.000 1.108 207 T CA -0.936 61.160 62.100 -0.007 0.000 1.004 207 T CB 2.501 71.340 68.868 -0.049 0.000 1.159 207 T HN -0.002 nan 8.240 nan 0.000 0.499 208 E N 0.603 120.845 120.200 0.069 0.000 2.238 208 E HA 0.083 4.433 4.350 -0.000 0.000 0.264 208 E C 0.254 176.928 176.600 0.123 0.000 1.136 208 E CA 0.175 56.715 56.400 0.232 0.000 0.929 208 E CB 0.271 30.030 29.700 0.098 0.000 1.010 208 E HN 0.731 nan 8.360 nan 0.000 0.440 209 E N 3.504 123.779 120.200 0.125 0.000 2.444 209 E HA 0.142 4.492 4.350 -0.000 0.000 0.203 209 E C 0.168 176.763 176.600 -0.007 0.000 0.847 209 E CA -0.295 56.133 56.400 0.046 0.000 1.142 209 E CB 0.321 30.045 29.700 0.039 0.000 1.125 209 E HN 0.505 nan 8.360 nan 0.000 0.521 210 I N 2.582 123.131 120.570 -0.035 0.000 2.710 210 I HA -0.040 4.130 4.170 -0.000 0.000 0.286 210 I C -0.189 175.774 176.117 -0.257 0.000 1.181 210 I CA 0.095 61.275 61.300 -0.200 0.000 1.430 210 I CB 0.550 38.380 38.000 -0.284 0.000 1.367 210 I HN -0.160 nan 8.210 nan 0.000 0.577 211 V N 6.993 126.677 119.914 -0.383 0.000 2.715 211 V HA 0.384 4.504 4.120 -0.000 0.000 0.310 211 V C -0.591 175.135 176.094 -0.614 0.000 1.054 211 V CA -0.619 61.492 62.300 -0.315 0.000 0.928 211 V CB 1.836 33.555 31.823 -0.173 0.000 1.007 211 V HN 0.341 nan 8.190 nan 0.000 0.437 212 F N 2.832 122.585 119.950 -0.327 0.000 2.311 212 F HA 0.496 5.023 4.527 -0.001 0.000 0.371 212 F C 1.048 176.673 175.800 -0.291 0.000 1.083 212 F CA -0.493 57.247 58.000 -0.432 0.000 1.113 212 F CB 1.155 39.586 39.000 -0.947 0.000 1.349 212 F HN 0.401 nan 8.300 nan 0.000 0.470 213 K N 0.628 120.904 120.400 -0.207 0.000 2.348 213 K HA 0.135 4.455 4.320 -0.000 0.000 0.194 213 K C 0.679 177.015 176.600 -0.440 0.000 1.052 213 K CA 0.400 56.481 56.287 -0.344 0.000 1.004 213 K CB 0.398 32.583 32.500 -0.524 0.000 0.873 213 K HN 0.611 nan 8.250 nan 0.000 0.523 214 H N -0.913 118.170 119.070 0.022 0.000 3.058 214 H HA 0.227 4.782 4.556 -0.000 0.000 0.266 214 H C -0.256 175.364 175.328 0.486 0.000 1.135 214 H CA 0.007 56.155 56.048 0.167 0.000 1.174 214 H CB 0.744 30.563 29.762 0.096 0.000 1.581 214 H HN 0.133 nan 8.280 nan 0.000 0.553 215 H N 0.281 119.451 119.070 0.167 0.000 2.679 215 H HA 0.246 4.802 4.556 -0.000 0.000 0.360 215 H C 0.251 175.738 175.328 0.265 0.000 1.105 215 H CA -0.697 55.475 56.048 0.206 0.000 1.196 215 H CB 2.485 32.400 29.762 0.255 0.000 1.636 215 H HN -0.111 nan 8.280 nan 0.000 0.531 216 K N 1.038 121.630 120.400 0.320 0.000 2.365 216 K HA 0.024 4.344 4.320 -0.000 0.000 0.195 216 K C 0.379 177.065 176.600 0.143 0.000 1.079 216 K CA 0.145 56.581 56.287 0.248 0.000 0.979 216 K CB 0.338 32.907 32.500 0.114 0.000 0.929 216 K HN 0.371 nan 8.250 nan 0.000 0.523 217 N N 1.431 120.210 118.700 0.131 0.000 2.589 217 N HA 0.074 4.814 4.740 -0.000 0.000 0.232 217 N C -1.465 174.095 175.510 0.083 0.000 1.015 217 N CA -0.391 52.669 53.050 0.017 0.000 0.931 217 N CB -0.110 38.383 38.487 0.010 0.000 1.150 217 N HN 0.034 nan 8.380 nan 0.000 0.512 218 Y N -0.894 119.317 120.300 -0.148 0.000 2.592 218 Y HA 0.641 5.190 4.550 -0.001 0.000 0.334 218 Y C -1.374 174.356 175.900 -0.283 0.000 1.136 218 Y CA -0.991 56.949 58.100 -0.268 0.000 1.042 218 Y CB 0.895 38.960 38.460 -0.658 0.000 1.325 218 Y HN 0.044 nan 8.280 nan 0.000 0.457 219 T N 2.774 117.272 114.554 -0.092 0.000 2.921 219 T HA 0.353 4.702 4.350 -0.000 0.000 0.297 219 T C -1.189 173.508 174.700 -0.005 0.000 1.013 219 T CA -0.824 61.219 62.100 -0.094 0.000 0.990 219 T CB 1.612 70.434 68.868 -0.076 0.000 1.023 219 T HN 0.671 nan 8.240 nan 0.000 0.447 220 Q N 2.469 122.274 119.800 0.009 0.000 2.274 220 Q HA 0.618 4.958 4.340 -0.000 0.000 0.256 220 Q C -0.728 175.112 176.000 -0.266 0.000 0.927 220 Q CA -0.418 55.327 55.803 -0.096 0.000 0.939 220 Q CB 1.345 30.105 28.738 0.036 0.000 1.201 220 Q HN 0.491 nan 8.270 nan 0.000 0.426 221 L N 3.089 124.057 121.223 -0.426 0.000 2.334 221 L HA 0.615 4.955 4.340 -0.000 0.000 0.276 221 L C -0.905 175.623 176.870 -0.570 0.000 1.014 221 L CA -0.698 53.959 54.840 -0.305 0.000 0.815 221 L CB 0.923 42.932 42.059 -0.084 0.000 1.268 221 L HN 0.552 nan 8.230 nan 0.000 0.428 222 F N 2.157 122.154 119.950 0.079 0.000 2.547 222 F HA 0.515 5.041 4.527 -0.001 0.000 0.316 222 F C -0.085 175.750 175.800 0.059 0.000 1.121 222 F CA -0.765 57.239 58.000 0.007 0.000 0.911 222 F CB 1.782 40.753 39.000 -0.048 0.000 1.179 222 F HN 0.235 nan 8.300 nan 0.000 0.443 223 F N 0.395 120.459 119.950 0.190 0.000 2.497 223 F HA 1.035 5.563 4.527 0.003 0.000 0.331 223 F C -0.057 175.798 175.800 0.091 0.000 1.060 223 F CA -1.405 56.659 58.000 0.107 0.000 0.989 223 F CB 1.707 40.744 39.000 0.062 0.000 1.245 223 F HN 0.701 nan 8.300 nan 0.000 0.486 224 G N -0.324 108.628 108.800 0.254 0.000 2.376 224 G HA2 0.527 4.487 3.960 -0.000 0.000 0.302 224 G HA3 0.527 4.487 3.960 -0.000 0.000 0.302 224 G C -0.320 174.625 174.900 0.075 0.000 1.586 224 G CA 0.067 45.230 45.100 0.103 0.000 0.907 224 G HN 1.937 nan 8.290 nan 0.000 0.655 225 G N 1.287 110.100 108.800 0.021 0.000 2.596 225 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.304 225 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.304 225 G C 1.026 175.944 174.900 0.029 0.000 1.189 225 G CA 0.896 45.992 45.100 -0.007 0.000 0.986 225 G HN 1.349 nan 8.290 nan 0.000 0.548 226 N N 1.177 119.893 118.700 0.025 0.000 2.398 226 N HA 0.129 4.869 4.740 -0.000 0.000 0.188 226 N C 0.490 176.030 175.510 0.050 0.000 1.122 226 N CA 0.457 53.526 53.050 0.032 0.000 0.866 226 N CB 0.313 38.812 38.487 0.020 0.000 0.970 226 N HN 0.398 nan 8.380 nan 0.000 0.462 227 I N 2.090 122.707 120.570 0.079 0.000 2.304 227 I HA 0.095 4.265 4.170 -0.000 0.000 0.291 227 I C 0.985 177.194 176.117 0.152 0.000 1.018 227 I CA -0.228 61.136 61.300 0.108 0.000 1.260 227 I CB 0.540 38.619 38.000 0.132 0.000 1.390 227 I HN -0.106 nan 8.210 nan 0.000 0.475 228 T N 1.354 115.949 114.554 0.069 0.000 2.902 228 T HA 0.193 4.543 4.350 -0.000 0.000 0.280 228 T C 1.254 175.854 174.700 -0.166 0.000 0.992 228 T CA -0.495 61.580 62.100 -0.042 0.000 1.015 228 T CB 1.781 70.606 68.868 -0.072 0.000 1.044 228 T HN 0.497 nan 8.240 nan 0.000 0.520 229 S N 0.440 115.753 115.700 -0.644 0.000 2.383 229 S HA -0.135 4.335 4.470 -0.000 0.000 0.229 229 S C 2.277 176.739 174.600 -0.229 0.000 1.030 229 S CA 1.432 59.217 58.200 -0.693 0.000 1.002 229 S CB -1.163 61.425 63.200 -1.020 0.000 0.829 229 S HN 0.896 nan 8.310 nan 0.000 0.467 230 A N 1.189 123.909 122.820 -0.166 0.000 1.930 230 A HA -0.073 4.247 4.320 -0.000 0.000 0.217 230 A C 1.866 179.434 177.584 -0.027 0.000 1.175 230 A CA 1.692 53.691 52.037 -0.062 0.000 0.627 230 A CB -0.704 18.274 19.000 -0.035 0.000 0.815 230 A HN 0.538 nan 8.150 nan 0.000 0.443 231 D N -0.346 120.041 120.400 -0.021 0.000 2.144 231 D HA -0.123 4.517 4.640 -0.000 0.000 0.199 231 D C 1.973 178.286 176.300 0.023 0.000 0.984 231 D CA 1.416 55.423 54.000 0.011 0.000 0.834 231 D CB -0.512 40.305 40.800 0.029 0.000 0.955 231 D HN 0.462 nan 8.370 nan 0.000 0.465 232 C N 0.251 119.570 119.300 0.031 0.000 2.457 232 C HA -0.002 4.458 4.460 -0.000 0.000 0.278 232 C C 2.604 177.606 174.990 0.021 0.000 1.309 232 C CA -0.202 58.844 59.018 0.047 0.000 1.735 232 C CB -0.805 26.994 27.740 0.098 0.000 1.992 232 C HN 0.274 nan 8.230 nan 0.000 0.493 233 L N 1.730 122.957 121.223 0.006 0.000 2.056 233 L HA -0.069 4.271 4.340 -0.000 0.000 0.207 233 L C 2.493 179.360 176.870 -0.005 0.000 1.078 233 L CA 1.848 56.688 54.840 0.000 0.000 0.749 233 L CB -0.852 41.210 42.059 0.005 0.000 0.901 233 L HN 0.313 nan 8.230 nan 0.000 0.433 234 K N -1.524 118.876 120.400 0.000 0.000 2.057 234 K HA -0.186 4.134 4.320 -0.000 0.000 0.207 234 K C 2.345 178.948 176.600 0.006 0.000 1.049 234 K CA 1.620 57.908 56.287 0.002 0.000 0.931 234 K CB -0.257 32.246 32.500 0.006 0.000 0.714 234 K HN 0.325 nan 8.250 nan 0.000 0.440 235 S N 0.032 115.739 115.700 0.011 0.000 2.368 235 S HA -0.181 4.289 4.470 -0.000 0.000 0.224 235 S C 2.206 176.812 174.600 0.010 0.000 1.029 235 S CA 1.274 59.482 58.200 0.014 0.000 0.988 235 S CB -0.713 62.499 63.200 0.021 0.000 0.838 235 S HN 0.616 nan 8.310 nan 0.000 0.462 236 C N 1.527 120.830 119.300 0.006 0.000 2.391 236 C HA -0.069 4.391 4.460 -0.000 0.000 0.276 236 C C 2.421 177.412 174.990 0.000 0.000 1.217 236 C CA 1.178 60.196 59.018 -0.001 0.000 1.766 236 C CB -1.765 25.967 27.740 -0.013 0.000 2.046 236 C HN 0.693 nan 8.230 nan 0.000 0.475 237 L N -0.225 120.995 121.223 -0.004 0.000 2.362 237 L HA -0.003 4.337 4.340 -0.000 0.000 0.219 237 L C 2.550 179.439 176.870 0.032 0.000 1.134 237 L CA 1.071 55.919 54.840 0.015 0.000 0.807 237 L CB -0.493 41.570 42.059 0.006 0.000 0.927 237 L HN 0.362 nan 8.230 nan 0.000 0.447 238 R N -0.727 119.786 120.500 0.021 0.000 2.393 238 R HA 0.193 4.533 4.340 -0.000 0.000 0.244 238 R C 1.062 177.373 176.300 0.019 0.000 0.920 238 R CA 0.045 56.157 56.100 0.019 0.000 1.076 238 R CB 0.261 30.570 30.300 0.014 0.000 1.119 238 R HN 0.306 nan 8.270 nan 0.000 0.524 239 M N -0.032 119.583 119.600 0.024 0.000 2.496 239 M HA 0.200 4.680 4.480 -0.000 0.000 0.330 239 M C -0.122 176.197 176.300 0.030 0.000 1.133 239 M CA -0.350 54.962 55.300 0.020 0.000 0.964 239 M CB 0.808 33.417 32.600 0.014 0.000 1.401 239 M HN -0.162 nan 8.290 nan 0.000 0.520 240 R N 1.715 122.242 120.500 0.045 0.000 3.188 240 R HA -0.110 4.230 4.340 -0.000 0.000 0.247 240 R C -2.790 173.556 176.300 0.076 0.000 0.918 240 R CA 0.186 56.319 56.100 0.056 0.000 0.629 240 R CB -1.609 28.709 30.300 0.029 0.000 1.087 240 R HN 0.188 nan 8.270 nan 0.000 0.462 241 P HA 0.222 nan 4.420 nan 0.000 0.281 241 P C -0.410 177.007 177.300 0.194 0.000 1.249 241 P CA -0.334 62.849 63.100 0.138 0.000 0.810 241 P CB 0.993 32.762 31.700 0.115 0.000 1.008 242 D N 0.544 121.040 120.400 0.159 0.000 2.262 242 D HA 0.046 4.686 4.640 -0.000 0.000 0.212 242 D C 0.394 176.827 176.300 0.222 0.000 0.964 242 D CA 1.043 55.134 54.000 0.152 0.000 0.875 242 D CB 0.441 41.296 40.800 0.090 0.000 0.996 242 D HN 0.241 nan 8.370 nan 0.000 0.497 243 R N 0.521 121.142 120.500 0.201 0.000 2.628 243 R HA 0.543 4.883 4.340 -0.000 0.000 0.288 243 R C -0.592 175.790 176.300 0.136 0.000 0.980 243 R CA -0.568 55.641 56.100 0.182 0.000 0.891 243 R CB 2.079 32.488 30.300 0.181 0.000 1.188 243 R HN -0.049 nan 8.270 nan 0.000 0.450 244 I N 4.197 124.818 120.570 0.085 0.000 2.382 244 I HA 0.419 4.589 4.170 -0.000 0.000 0.286 244 I C 0.087 176.248 176.117 0.073 0.000 1.002 244 I CA -0.484 60.840 61.300 0.041 0.000 1.135 244 I CB 1.488 39.450 38.000 -0.062 0.000 1.288 244 I HN 0.340 nan 8.210 nan 0.000 0.448 245 I N 7.035 127.648 120.570 0.071 0.000 2.307 245 I HA 0.227 4.397 4.170 -0.000 0.000 0.289 245 I C -0.690 175.445 176.117 0.030 0.000 1.021 245 I CA -0.693 60.634 61.300 0.045 0.000 1.224 245 I CB 1.387 39.395 38.000 0.015 0.000 1.376 245 I HN 0.322 nan 8.210 nan 0.000 0.470 246 L N 6.740 127.973 121.223 0.017 0.000 2.259 246 L HA 0.441 4.781 4.340 -0.000 0.000 0.288 246 L C 1.246 178.102 176.870 -0.024 0.000 1.051 246 L CA 0.260 55.098 54.840 -0.005 0.000 0.824 246 L CB 0.874 42.902 42.059 -0.052 0.000 1.206 246 L HN 0.692 nan 8.230 nan 0.000 0.429 247 G N 3.874 112.685 108.800 0.018 0.000 2.574 247 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.220 247 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.220 247 G C 0.435 175.337 174.900 0.003 0.000 1.173 247 G CA 0.759 45.871 45.100 0.020 0.000 0.772 247 G HN 0.593 nan 8.290 nan 0.000 0.585 248 E N -1.474 118.728 120.200 0.004 0.000 2.363 248 E HA 0.424 4.774 4.350 -0.000 0.000 0.281 248 E C -1.830 174.717 176.600 -0.088 0.000 0.953 248 E CA -0.917 55.458 56.400 -0.042 0.000 0.778 248 E CB 1.349 31.041 29.700 -0.014 0.000 1.220 248 E HN -0.045 nan 8.360 nan 0.000 0.431 249 L N 3.840 124.968 121.223 -0.158 0.000 2.275 249 L HA 0.472 4.812 4.340 -0.000 0.000 0.288 249 L C 0.915 177.700 176.870 -0.142 0.000 1.046 249 L CA 0.378 55.115 54.840 -0.171 0.000 0.805 249 L CB 1.090 43.000 42.059 -0.247 0.000 1.193 249 L HN 0.690 nan 8.230 nan 0.000 0.426 250 R N 0.645 121.082 120.500 -0.104 0.000 2.437 250 R HA 0.251 4.591 4.340 -0.000 0.000 0.184 250 R C 0.535 176.802 176.300 -0.055 0.000 0.850 250 R CA 0.722 56.768 56.100 -0.091 0.000 1.073 250 R CB 0.519 30.782 30.300 -0.061 0.000 1.336 250 R HN 0.767 nan 8.270 nan 0.000 0.640 251 S N -0.502 115.175 115.700 -0.039 0.000 4.228 251 S HA 0.060 4.530 4.470 -0.000 0.000 0.207 251 S C 1.367 175.979 174.600 0.018 0.000 1.152 251 S CA 0.059 58.254 58.200 -0.010 0.000 1.645 251 S CB -0.017 63.179 63.200 -0.006 0.000 1.307 251 S HN 0.109 nan 8.310 nan 0.000 0.761 252 S N 2.382 118.097 115.700 0.026 0.000 2.442 252 S HA -0.138 4.331 4.470 -0.000 0.000 0.236 252 S C 1.685 176.348 174.600 0.105 0.000 1.007 252 S CA 1.283 59.523 58.200 0.067 0.000 0.965 252 S CB -0.892 62.337 63.200 0.048 0.000 0.773 252 S HN 0.751 nan 8.310 nan 0.000 0.504 253 E N 2.334 122.562 120.200 0.046 0.000 2.409 253 E HA -0.016 4.334 4.350 -0.000 0.000 0.198 253 E C 1.812 178.506 176.600 0.156 0.000 1.024 253 E CA 1.002 57.434 56.400 0.053 0.000 0.861 253 E CB -0.687 28.974 29.700 -0.065 0.000 0.788 253 E HN 0.635 nan 8.360 nan 0.000 0.521 254 A N 0.526 123.453 122.820 0.179 0.000 1.978 254 A HA -0.187 4.133 4.320 -0.000 0.000 0.220 254 A C 1.910 179.848 177.584 0.590 0.000 1.170 254 A CA 1.312 53.540 52.037 0.320 0.000 0.636 254 A CB -0.797 18.318 19.000 0.191 0.000 0.810 254 A HN 0.373 nan 8.150 nan 0.000 0.448 255 Y N 0.749 121.241 120.300 0.320 0.000 2.420 255 Y HA -0.044 4.510 4.550 0.008 0.000 0.292 255 Y C 1.753 177.802 175.900 0.249 0.000 1.119 255 Y CA 0.895 59.179 58.100 0.308 0.000 1.229 255 Y CB 0.070 38.639 38.460 0.181 0.000 1.026 255 Y HN 0.376 nan 8.280 nan 0.000 0.554 256 D N -0.398 120.114 120.400 0.187 0.000 2.117 256 D HA -0.241 4.399 4.640 -0.000 0.000 0.197 256 D C 1.976 178.322 176.300 0.077 0.000 0.987 256 D CA 1.452 55.497 54.000 0.076 0.000 0.829 256 D CB -0.635 40.215 40.800 0.083 0.000 0.961 256 D HN 0.411 nan 8.370 nan 0.000 0.460 257 F N 0.886 120.865 119.950 0.047 0.000 2.186 257 F HA -0.232 4.294 4.527 -0.002 0.000 0.299 257 F C 2.266 178.106 175.800 0.067 0.000 1.090 257 F CA 0.876 58.916 58.000 0.067 0.000 1.307 257 F CB -0.447 38.631 39.000 0.131 0.000 1.019 257 F HN -0.109 nan 8.300 nan 0.000 0.489 258 Y N 1.438 121.651 120.300 -0.144 0.000 2.181 258 Y HA -0.226 4.325 4.550 0.002 0.000 0.288 258 Y C 2.365 177.958 175.900 -0.511 0.000 1.146 258 Y CA 2.191 60.007 58.100 -0.474 0.000 1.164 258 Y CB -0.885 37.183 38.460 -0.655 0.000 0.982 258 Y HN 0.066 nan 8.280 nan 0.000 0.515 259 N N -0.139 118.247 118.700 -0.523 0.000 2.223 259 N HA -0.162 4.578 4.740 -0.000 0.000 0.185 259 N C 1.937 177.231 175.510 -0.360 0.000 1.016 259 N CA 1.519 54.293 53.050 -0.459 0.000 0.863 259 N CB -0.259 38.053 38.487 -0.292 0.000 0.983 259 N HN 0.299 nan 8.380 nan 0.000 0.429 260 V N 1.591 121.327 119.914 -0.296 0.000 2.287 260 V HA -0.214 3.906 4.120 -0.000 0.000 0.248 260 V C 2.348 178.284 176.094 -0.263 0.000 1.053 260 V CA 1.206 63.371 62.300 -0.225 0.000 1.027 260 V CB -0.438 31.275 31.823 -0.182 0.000 0.646 260 V HN 0.169 nan 8.190 nan 0.000 0.447 261 L N -0.628 120.331 121.223 -0.441 0.000 2.079 261 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 261 L C 2.394 179.036 176.870 -0.379 0.000 1.081 261 L CA 1.810 56.400 54.840 -0.418 0.000 0.752 261 L CB -1.298 40.424 42.059 -0.560 0.000 0.896 261 L HN 0.396 nan 8.230 nan 0.000 0.433 262 C N -1.724 117.268 119.300 -0.513 0.000 2.468 262 C HA -0.004 4.456 4.460 -0.000 0.000 0.277 262 C C 2.519 177.368 174.990 -0.235 0.000 1.400 262 C CA 0.494 59.264 59.018 -0.414 0.000 1.770 262 C CB -0.861 26.561 27.740 -0.531 0.000 1.905 262 C HN 0.449 nan 8.230 nan 0.000 0.519 263 S N -0.082 115.504 115.700 -0.190 0.000 2.660 263 S HA 0.247 4.717 4.470 -0.000 0.000 0.223 263 S C 1.570 176.129 174.600 -0.070 0.000 0.963 263 S CA 0.864 59.002 58.200 -0.104 0.000 0.932 263 S CB -0.269 62.892 63.200 -0.065 0.000 0.775 263 S HN 0.863 nan 8.310 nan 0.000 0.531 264 G N 1.448 110.196 108.800 -0.086 0.000 2.136 264 G HA2 -0.228 3.731 3.960 -0.000 0.000 0.242 264 G HA3 -0.228 3.731 3.960 -0.000 0.000 0.242 264 G C -0.132 174.720 174.900 -0.081 0.000 0.989 264 G CA -0.285 44.767 45.100 -0.080 0.000 0.682 264 G HN 0.563 nan 8.290 nan 0.000 0.522 265 H N 1.370 120.385 119.070 -0.092 0.000 2.652 265 H HA 0.413 4.969 4.556 -0.000 0.000 0.298 265 H C 0.909 176.202 175.328 -0.058 0.000 1.076 265 H CA 0.616 56.625 56.048 -0.064 0.000 1.360 265 H CB 0.846 30.571 29.762 -0.063 0.000 1.421 265 H HN 0.671 nan 8.280 nan 0.000 0.464 266 K N 1.245 121.692 120.400 0.077 0.000 2.267 266 K HA 0.531 4.851 4.320 -0.000 0.000 0.236 266 K C 0.403 177.098 176.600 0.159 0.000 1.030 266 K CA -0.659 55.678 56.287 0.083 0.000 0.930 266 K CB 1.040 33.555 32.500 0.027 0.000 1.182 266 K HN 0.511 nan 8.250 nan 0.000 0.474 267 G N 0.903 109.777 108.800 0.123 0.000 2.272 267 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.280 267 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.280 267 G C -0.089 174.902 174.900 0.151 0.000 1.067 267 G CA 0.468 45.647 45.100 0.132 0.000 0.902 267 G HN 0.983 nan 8.290 nan 0.000 0.500 268 T N -2.416 112.231 114.554 0.155 0.000 2.907 268 T HA 0.742 5.092 4.350 -0.000 0.000 0.284 268 T C -0.303 174.505 174.700 0.180 0.000 1.004 268 T CA -0.915 61.292 62.100 0.179 0.000 1.063 268 T CB 2.711 71.732 68.868 0.255 0.000 0.992 268 T HN 1.054 nan 8.240 nan 0.000 0.483 269 L N 1.728 123.037 121.223 0.144 0.000 2.409 269 L HA 0.785 5.125 4.340 -0.000 0.000 0.272 269 L C -0.307 176.586 176.870 0.039 0.000 0.980 269 L CA 0.071 54.964 54.840 0.087 0.000 0.826 269 L CB 2.030 44.115 42.059 0.043 0.000 1.268 269 L HN 1.116 nan 8.230 nan 0.000 0.407 270 T N 1.811 116.361 114.554 -0.006 0.000 2.816 270 T HA 0.816 5.166 4.350 -0.000 0.000 0.299 270 T C -1.112 173.536 174.700 -0.086 0.000 1.230 270 T CA 0.208 62.246 62.100 -0.104 0.000 1.007 270 T CB 1.541 70.210 68.868 -0.331 0.000 1.289 270 T HN 0.838 nan 8.240 nan 0.000 0.508 271 T N 0.790 115.286 114.554 -0.096 0.000 2.907 271 T HA 0.834 5.184 4.350 -0.000 0.000 0.292 271 T C -0.827 173.824 174.700 -0.082 0.000 1.043 271 T CA -0.774 61.294 62.100 -0.054 0.000 1.003 271 T CB 1.287 70.162 68.868 0.011 0.000 1.084 271 T HN 0.881 nan 8.240 nan 0.000 0.483 272 L N -1.348 119.851 121.223 -0.040 0.000 2.491 272 L HA 0.661 5.001 4.340 -0.000 0.000 0.254 272 L C -0.990 175.961 176.870 0.135 0.000 1.048 272 L CA -1.395 53.426 54.840 -0.032 0.000 0.855 272 L CB 1.460 43.452 42.059 -0.111 0.000 1.466 272 L HN 0.815 nan 8.230 nan 0.000 0.409 273 H N 0.820 119.866 119.070 -0.039 0.000 2.782 273 H HA 0.777 5.333 4.556 0.001 0.000 0.285 273 H C -0.425 174.891 175.328 -0.019 0.000 1.093 273 H CA -0.209 55.830 56.048 -0.015 0.000 1.410 273 H CB 1.128 30.890 29.762 -0.000 0.000 1.439 273 H HN 0.897 nan 8.280 nan 0.000 0.469 274 A N 2.131 125.010 122.820 0.099 0.000 2.610 274 A HA 0.513 4.833 4.320 -0.000 0.000 0.291 274 A C 0.713 178.320 177.584 0.037 0.000 1.086 274 A CA -0.164 51.891 52.037 0.030 0.000 0.677 274 A CB 0.997 19.974 19.000 -0.038 0.000 1.278 274 A HN 0.730 nan 8.150 nan 0.000 0.414 275 G N -0.502 108.236 108.800 -0.103 0.000 3.044 275 G HA2 0.484 4.444 3.960 -0.000 0.000 0.223 275 G HA3 0.484 4.444 3.960 -0.000 0.000 0.223 275 G C 0.424 174.845 174.900 -0.799 0.000 1.123 275 G CA 1.158 46.106 45.100 -0.253 0.000 0.765 275 G HN 2.001 nan 8.290 nan 0.000 0.546 276 S N -1.635 113.712 115.700 -0.588 0.000 2.656 276 S HA 0.374 4.843 4.470 -0.000 0.000 0.265 276 S C 1.127 175.560 174.600 -0.280 0.000 1.132 276 S CA 0.653 58.550 58.200 -0.505 0.000 0.819 276 S CB 0.728 63.753 63.200 -0.292 0.000 1.119 276 S HN 0.486 nan 8.310 nan 0.000 0.476 277 S N 0.289 115.862 115.700 -0.211 0.000 2.383 277 S HA -0.106 4.364 4.470 -0.000 0.000 0.227 277 S C 1.534 175.981 174.600 -0.255 0.000 1.026 277 S CA 1.658 59.679 58.200 -0.297 0.000 0.981 277 S CB -0.858 62.166 63.200 -0.293 0.000 0.818 277 S HN 0.776 nan 8.310 nan 0.000 0.472 278 E N 1.731 121.888 120.200 -0.072 0.000 2.106 278 E HA -0.078 4.272 4.350 -0.000 0.000 0.192 278 E C 1.960 178.580 176.600 0.034 0.000 0.984 278 E CA 1.443 57.882 56.400 0.066 0.000 0.806 278 E CB -0.400 29.331 29.700 0.051 0.000 0.750 278 E HN 0.764 nan 8.360 nan 0.000 0.458 279 E N -0.440 119.730 120.200 -0.051 0.000 2.204 279 E HA -0.113 4.237 4.350 -0.000 0.000 0.194 279 E C 1.877 178.428 176.600 -0.082 0.000 0.989 279 E CA 0.685 57.056 56.400 -0.048 0.000 0.824 279 E CB -0.073 29.580 29.700 -0.078 0.000 0.756 279 E HN 0.342 nan 8.360 nan 0.000 0.477 280 A N 0.733 123.440 122.820 -0.188 0.000 1.898 280 A HA -0.120 4.200 4.320 -0.000 0.000 0.216 280 A C 1.859 179.255 177.584 -0.314 0.000 1.181 280 A CA 0.902 52.765 52.037 -0.291 0.000 0.620 280 A CB -0.702 18.033 19.000 -0.442 0.000 0.819 280 A HN 0.177 nan 8.150 nan 0.000 0.442 281 F N 0.012 119.872 119.950 -0.149 0.000 2.134 281 F HA -0.132 4.394 4.527 -0.002 0.000 0.299 281 F C 2.159 177.882 175.800 -0.127 0.000 1.097 281 F CA 1.215 59.121 58.000 -0.156 0.000 1.264 281 F CB -0.332 38.601 39.000 -0.113 0.000 1.001 281 F HN 0.117 nan 8.300 nan 0.000 0.479 282 I N -0.398 120.258 120.570 0.143 0.000 2.179 282 I HA -0.290 3.880 4.170 -0.000 0.000 0.242 282 I C 2.528 178.728 176.117 0.137 0.000 1.088 282 I CA 1.106 62.529 61.300 0.204 0.000 1.357 282 I CB -0.347 37.782 38.000 0.216 0.000 1.051 282 I HN -0.022 nan 8.210 nan 0.000 0.409 283 R N 1.119 121.635 120.500 0.027 0.000 2.073 283 R HA -0.099 4.241 4.340 -0.000 0.000 0.234 283 R C 2.158 178.414 176.300 -0.073 0.000 1.134 283 R CA 1.569 57.659 56.100 -0.016 0.000 0.952 283 R CB -0.765 29.504 30.300 -0.050 0.000 0.850 283 R HN 0.268 nan 8.270 nan 0.000 0.433 284 L N -0.527 120.574 121.223 -0.203 0.000 2.012 284 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 284 L C 2.417 179.144 176.870 -0.239 0.000 1.073 284 L CA 1.670 56.254 54.840 -0.427 0.000 0.748 284 L CB -0.600 40.856 42.059 -1.006 0.000 0.891 284 L HN 0.304 nan 8.230 nan 0.000 0.431 285 A N -0.044 122.727 122.820 -0.082 0.000 1.898 285 A HA -0.211 4.109 4.320 -0.000 0.000 0.216 285 A C 1.995 179.674 177.584 0.159 0.000 1.181 285 A CA 2.033 54.119 52.037 0.081 0.000 0.620 285 A CB -0.777 18.137 19.000 -0.143 0.000 0.819 285 A HN 0.534 nan 8.150 nan 0.000 0.442 286 N N -0.681 118.131 118.700 0.187 0.000 2.188 286 N HA -0.083 4.657 4.740 -0.000 0.000 0.184 286 N C 1.847 177.405 175.510 0.080 0.000 1.018 286 N CA 1.494 54.636 53.050 0.153 0.000 0.858 286 N CB -0.237 38.323 38.487 0.122 0.000 0.989 286 N HN 0.458 nan 8.380 nan 0.000 0.426 287 M N 0.225 119.857 119.600 0.053 0.000 2.175 287 M HA -0.074 4.406 4.480 -0.000 0.000 0.264 287 M C 2.002 178.353 176.300 0.084 0.000 1.063 287 M CA 1.127 56.453 55.300 0.043 0.000 1.119 287 M CB -0.074 32.531 32.600 0.009 0.000 1.377 287 M HN 0.059 nan 8.290 nan 0.000 0.415 288 S N 0.126 115.908 115.700 0.137 0.000 2.399 288 S HA -0.096 4.374 4.470 -0.000 0.000 0.231 288 S C 2.020 176.626 174.600 0.010 0.000 1.022 288 S CA 1.252 59.562 58.200 0.184 0.000 0.983 288 S CB -0.239 63.173 63.200 0.353 0.000 0.803 288 S HN 0.393 nan 8.310 nan 0.000 0.480 289 S N 1.798 117.504 115.700 0.010 0.000 2.402 289 S HA -0.123 4.347 4.470 -0.000 0.000 0.233 289 S C 2.063 176.651 174.600 -0.020 0.000 1.030 289 S CA 1.385 59.572 58.200 -0.020 0.000 1.003 289 S CB -0.363 62.861 63.200 0.040 0.000 0.813 289 S HN 0.783 nan 8.310 nan 0.000 0.477 290 S N 0.896 116.601 115.700 0.008 0.000 2.607 290 S HA 0.086 4.556 4.470 -0.000 0.000 0.224 290 S C 0.305 174.914 174.600 0.015 0.000 0.969 290 S CA -0.197 58.009 58.200 0.010 0.000 0.927 290 S CB -0.352 62.859 63.200 0.018 0.000 0.772 290 S HN 0.382 nan 8.310 nan 0.000 0.533 291 N N 0.959 119.667 118.700 0.013 0.000 2.487 291 N HA 0.383 5.123 4.740 -0.000 0.000 0.292 291 N C 0.860 176.380 175.510 0.016 0.000 1.108 291 N CA -0.114 52.960 53.050 0.041 0.000 0.956 291 N CB 1.534 40.094 38.487 0.123 0.000 1.176 291 N HN 0.001 nan 8.380 nan 0.000 0.484 292 S N 1.783 117.509 115.700 0.043 0.000 2.369 292 S HA -0.230 4.240 4.470 -0.000 0.000 0.225 292 S C 1.729 176.348 174.600 0.032 0.000 1.043 292 S CA 1.816 60.037 58.200 0.035 0.000 1.074 292 S CB -0.645 62.584 63.200 0.047 0.000 0.962 292 S HN 0.766 nan 8.310 nan 0.000 0.433 293 A N 0.710 123.579 122.820 0.082 0.000 2.070 293 A HA 0.256 4.576 4.320 -0.000 0.000 0.220 293 A C 2.026 179.600 177.584 -0.015 0.000 1.159 293 A CA 1.507 53.608 52.037 0.107 0.000 0.656 293 A CB -0.568 18.598 19.000 0.278 0.000 0.800 293 A HN 0.539 nan 8.150 nan 0.000 0.453 294 A N -1.416 121.296 122.820 -0.181 0.000 2.348 294 A HA 0.216 4.536 4.320 -0.000 0.000 0.224 294 A C 1.781 179.252 177.584 -0.188 0.000 1.227 294 A CA -0.106 51.699 52.037 -0.388 0.000 0.885 294 A CB -0.166 18.364 19.000 -0.784 0.000 0.933 294 A HN 0.262 nan 8.150 nan 0.000 0.506 295 R N 1.101 121.543 120.500 -0.096 0.000 2.159 295 R HA -0.039 4.301 4.340 -0.000 0.000 0.237 295 R C -0.016 176.259 176.300 -0.042 0.000 1.131 295 R CA 0.904 56.973 56.100 -0.053 0.000 0.982 295 R CB -0.388 29.897 30.300 -0.026 0.000 0.868 295 R HN 0.480 nan 8.270 nan 0.000 0.453 296 N N 0.258 118.932 118.700 -0.044 0.000 2.328 296 N HA 0.195 4.935 4.740 -0.000 0.000 0.247 296 N C -0.293 175.195 175.510 -0.036 0.000 1.165 296 N CA 0.023 53.056 53.050 -0.028 0.000 0.873 296 N CB 0.992 39.470 38.487 -0.015 0.000 1.125 296 N HN 0.119 nan 8.380 nan 0.000 0.513 297 I N 1.179 121.711 120.570 -0.064 0.000 2.377 297 I HA 0.187 4.357 4.170 -0.000 0.000 0.293 297 I C 0.355 176.449 176.117 -0.038 0.000 0.987 297 I CA -0.736 60.521 61.300 -0.072 0.000 1.185 297 I CB 1.494 39.402 38.000 -0.153 0.000 1.341 297 I HN -0.316 nan 8.210 nan 0.000 0.455 298 K N 4.793 125.183 120.400 -0.016 0.000 2.484 298 K HA -0.043 4.277 4.320 -0.000 0.000 0.280 298 K C 0.800 177.425 176.600 0.042 0.000 1.013 298 K CA 0.037 56.341 56.287 0.028 0.000 1.029 298 K CB 0.577 33.091 32.500 0.022 0.000 0.902 298 K HN 0.506 nan 8.250 nan 0.000 0.481 299 F N 3.487 123.416 119.950 -0.036 0.000 2.115 299 F HA -0.294 4.231 4.527 -0.005 0.000 0.300 299 F C 1.472 177.265 175.800 -0.011 0.000 1.092 299 F CA 1.942 59.928 58.000 -0.023 0.000 1.245 299 F CB 0.132 39.124 39.000 -0.014 0.000 0.995 299 F HN 0.622 nan 8.300 nan 0.000 0.481 300 E N 0.032 120.221 120.200 -0.019 0.000 2.150 300 E HA -0.138 4.211 4.350 -0.000 0.000 0.193 300 E C 2.356 178.862 176.600 -0.157 0.000 0.985 300 E CA 1.455 57.792 56.400 -0.105 0.000 0.814 300 E CB -0.480 29.244 29.700 0.040 0.000 0.752 300 E HN 0.356 nan 8.360 nan 0.000 0.466 301 S N 0.311 115.942 115.700 -0.116 0.000 2.387 301 S HA -0.027 4.443 4.470 -0.000 0.000 0.226 301 S C 1.905 176.398 174.600 -0.179 0.000 1.026 301 S CA 0.562 58.693 58.200 -0.116 0.000 0.972 301 S CB -0.173 62.981 63.200 -0.076 0.000 0.814 301 S HN 0.152 nan 8.310 nan 0.000 0.477 302 L N 1.160 122.252 121.223 -0.218 0.000 2.042 302 L HA -0.111 4.228 4.340 -0.000 0.000 0.210 302 L C 2.320 179.114 176.870 -0.126 0.000 1.076 302 L CA 1.179 55.884 54.840 -0.225 0.000 0.749 302 L CB -0.488 41.470 42.059 -0.169 0.000 0.893 302 L HN 0.309 nan 8.230 nan 0.000 0.432 303 I N -0.417 119.989 120.570 -0.274 0.000 2.142 303 I HA -0.252 3.918 4.170 -0.000 0.000 0.240 303 I C 2.582 178.615 176.117 -0.141 0.000 1.078 303 I CA 1.317 62.493 61.300 -0.206 0.000 1.343 303 I CB -0.357 37.386 38.000 -0.427 0.000 1.046 303 I HN 0.342 nan 8.210 nan 0.000 0.405 304 E N 0.656 120.757 120.200 -0.165 0.000 2.204 304 E HA -0.153 4.197 4.350 -0.000 0.000 0.195 304 E C 2.112 178.664 176.600 -0.081 0.000 0.990 304 E CA 1.213 57.534 56.400 -0.132 0.000 0.821 304 E CB -0.371 29.270 29.700 -0.099 0.000 0.750 304 E HN 0.569 nan 8.360 nan 0.000 0.477 305 G N 0.089 108.832 108.800 -0.095 0.000 2.402 305 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.216 305 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.216 305 G C 1.446 176.391 174.900 0.074 0.000 1.162 305 G CA 0.210 45.280 45.100 -0.050 0.000 0.777 305 G HN 0.184 nan 8.290 nan 0.000 0.539 306 F N 1.010 121.033 119.950 0.121 0.000 2.186 306 F HA 0.085 4.610 4.527 -0.003 0.000 0.299 306 F C 2.736 178.652 175.800 0.192 0.000 1.090 306 F CA 1.202 59.367 58.000 0.274 0.000 1.307 306 F CB 0.073 39.302 39.000 0.383 0.000 1.019 306 F HN 0.015 nan 8.300 nan 0.000 0.489 307 K N -0.153 120.229 120.400 -0.031 0.000 2.211 307 K HA -0.152 4.168 4.320 -0.000 0.000 0.203 307 K C 1.138 177.741 176.600 0.006 0.000 1.050 307 K CA 1.254 57.352 56.287 -0.315 0.000 0.945 307 K CB -0.186 31.975 32.500 -0.565 0.000 0.732 307 K HN 0.196 nan 8.250 nan 0.000 0.451 308 D N 0.292 120.718 120.400 0.043 0.000 2.323 308 D HA -0.006 4.633 4.640 -0.000 0.000 0.209 308 D C 1.464 177.817 176.300 0.089 0.000 0.973 308 D CA 0.820 54.853 54.000 0.056 0.000 0.874 308 D CB 0.380 41.198 40.800 0.029 0.000 0.930 308 D HN 0.172 nan 8.370 nan 0.000 0.521 309 L N -0.222 121.089 121.223 0.146 0.000 2.717 309 L HA 0.157 4.497 4.340 -0.000 0.000 0.239 309 L C 0.253 177.242 176.870 0.199 0.000 1.086 309 L CA -0.020 54.889 54.840 0.116 0.000 0.897 309 L CB 1.180 43.249 42.059 0.016 0.000 1.214 309 L HN -0.163 nan 8.230 nan 0.000 0.508 310 I N 1.014 121.794 120.570 0.350 0.000 2.352 310 I HA 0.050 4.220 4.170 -0.000 0.000 0.290 310 I C 0.616 176.958 176.117 0.376 0.000 1.036 310 I CA 0.302 61.838 61.300 0.395 0.000 1.336 310 I CB 0.982 39.290 38.000 0.513 0.000 1.407 310 I HN 0.112 nan 8.210 nan 0.000 0.497 311 D N 5.572 126.128 120.400 0.260 0.000 2.149 311 D HA 0.091 4.731 4.640 -0.000 0.000 0.206 311 D C 0.504 176.918 176.300 0.190 0.000 0.967 311 D CA 1.379 55.496 54.000 0.195 0.000 0.848 311 D CB 0.492 41.370 40.800 0.129 0.000 0.998 311 D HN 0.411 nan 8.370 nan 0.000 0.474 312 M N 0.522 120.235 119.600 0.189 0.000 2.386 312 M HA 0.426 4.906 4.480 -0.000 0.000 0.293 312 M C -1.188 175.179 176.300 0.112 0.000 1.120 312 M CA -0.376 54.994 55.300 0.117 0.000 0.909 312 M CB 3.498 36.107 32.600 0.016 0.000 1.661 312 M HN -0.277 nan 8.290 nan 0.000 0.452 313 I N 2.819 123.461 120.570 0.120 0.000 2.447 313 I HA 0.461 4.631 4.170 -0.000 0.000 0.287 313 I C -0.897 175.126 176.117 -0.156 0.000 1.023 313 I CA -1.035 60.256 61.300 -0.016 0.000 1.083 313 I CB 2.021 39.972 38.000 -0.081 0.000 1.245 313 I HN 0.304 nan 8.210 nan 0.000 0.434 314 V N 5.530 125.342 119.914 -0.171 0.000 2.347 314 V HA 0.267 4.387 4.120 -0.000 0.000 0.280 314 V C -0.022 176.036 176.094 -0.059 0.000 1.021 314 V CA -0.520 61.670 62.300 -0.183 0.000 0.847 314 V CB 1.066 32.829 31.823 -0.101 0.000 0.990 314 V HN 0.637 nan 8.190 nan 0.000 0.444 315 H N 6.026 125.019 119.070 -0.128 0.000 2.467 315 H HA 0.584 5.140 4.556 -0.000 0.000 0.326 315 H C -1.098 174.123 175.328 -0.179 0.000 1.094 315 H CA -0.658 55.311 56.048 -0.132 0.000 1.253 315 H CB 1.552 31.245 29.762 -0.115 0.000 1.439 315 H HN 0.546 nan 8.280 nan 0.000 0.479 316 I N 5.093 125.134 120.570 -0.881 0.000 2.404 316 I HA 0.089 4.259 4.170 -0.000 0.000 0.293 316 I C 0.350 175.977 176.117 -0.817 0.000 0.992 316 I CA -0.987 59.915 61.300 -0.665 0.000 1.149 316 I CB 1.485 39.289 38.000 -0.327 0.000 1.315 316 I HN 0.648 nan 8.210 nan 0.000 0.446 317 N N 4.202 122.602 118.700 -0.500 0.000 2.374 317 N HA 0.083 4.823 4.740 -0.000 0.000 0.284 317 N C 0.656 175.918 175.510 -0.412 0.000 1.280 317 N CA -0.006 52.804 53.050 -0.400 0.000 0.963 317 N CB 0.199 38.599 38.487 -0.146 0.000 1.141 317 N HN 0.452 nan 8.380 nan 0.000 0.565 318 H N -1.836 117.105 119.070 -0.214 0.000 2.555 318 H HA 0.015 4.571 4.556 -0.001 0.000 0.269 318 H C 0.146 175.233 175.328 -0.402 0.000 0.988 318 H CA 0.725 56.587 56.048 -0.310 0.000 1.178 318 H CB -0.016 29.534 29.762 -0.353 0.000 1.373 318 H HN 0.542 nan 8.280 nan 0.000 0.588 319 H N 0.638 119.721 119.070 0.022 0.000 2.487 319 H HA 0.154 4.710 4.556 0.000 0.000 0.290 319 H C 0.361 175.669 175.328 -0.034 0.000 1.081 319 H CA -0.199 55.847 56.048 -0.002 0.000 1.116 319 H CB 0.441 30.198 29.762 -0.008 0.000 1.560 319 H HN 0.195 nan 8.280 nan 0.000 0.548 320 K N 0.987 121.394 120.400 0.011 0.000 3.117 320 K HA -0.201 4.119 4.320 -0.000 0.000 0.269 320 K C -0.288 176.319 176.600 0.012 0.000 1.098 320 K CA 0.448 56.762 56.287 0.045 0.000 0.785 320 K CB -1.004 31.562 32.500 0.110 0.000 1.242 320 K HN 0.490 nan 8.250 nan 0.000 0.491 321 Q N -0.206 119.477 119.800 -0.195 0.000 2.377 321 Q HA 0.331 4.671 4.340 -0.000 0.000 0.271 321 Q C -0.564 175.007 176.000 -0.715 0.000 1.077 321 Q CA -0.827 54.685 55.803 -0.486 0.000 0.820 321 Q CB 2.664 31.245 28.738 -0.261 0.000 1.347 321 Q HN 0.335 nan 8.270 nan 0.000 0.444 322 C N 2.907 121.478 119.300 -1.215 0.000 2.627 322 C HA 0.095 4.555 4.460 -0.000 0.000 0.404 322 C C 0.870 175.667 174.990 -0.321 0.000 1.340 322 C CA -0.073 58.484 59.018 -0.768 0.000 1.758 322 C CB -0.770 26.489 27.740 -0.800 0.000 2.501 322 C HN 0.912 nan 8.230 nan 0.000 0.588 323 D N 2.666 122.979 120.400 -0.146 0.000 2.417 323 D HA 0.108 4.748 4.640 -0.000 0.000 0.207 323 D C 0.271 176.607 176.300 0.059 0.000 1.075 323 D CA 0.437 54.426 54.000 -0.017 0.000 0.851 323 D CB -0.001 40.816 40.800 0.028 0.000 0.976 323 D HN 0.756 nan 8.370 nan 0.000 0.505 324 E N -0.487 119.770 120.200 0.094 0.000 2.287 324 E HA 0.277 4.627 4.350 -0.000 0.000 0.274 324 E C -1.809 174.906 176.600 0.192 0.000 0.896 324 E CA -0.673 55.812 56.400 0.142 0.000 0.788 324 E CB 1.383 31.148 29.700 0.109 0.000 1.244 324 E HN 0.002 nan 8.360 nan 0.000 0.408 325 F N 5.962 125.976 119.950 0.105 0.000 2.363 325 F HA 0.276 4.804 4.527 0.001 0.000 0.366 325 F C -1.027 174.865 175.800 0.153 0.000 1.083 325 F CA -0.683 57.398 58.000 0.135 0.000 1.176 325 F CB 0.408 39.484 39.000 0.127 0.000 1.432 325 F HN 0.491 nan 8.300 nan 0.000 0.482 326 Y N 6.459 126.784 120.300 0.042 0.000 2.465 326 Y HA 0.463 5.013 4.550 0.001 0.000 0.331 326 Y C -0.684 175.286 175.900 0.116 0.000 1.102 326 Y CA -0.416 57.740 58.100 0.093 0.000 1.358 326 Y CB 0.304 38.799 38.460 0.060 0.000 1.213 326 Y HN 0.312 nan 8.280 nan 0.000 0.525 327 I N 7.232 127.523 120.570 -0.464 0.000 2.509 327 I HA 0.308 4.478 4.170 -0.000 0.000 0.293 327 I C -0.136 175.555 176.117 -0.710 0.000 1.020 327 I CA -1.232 59.843 61.300 -0.375 0.000 1.088 327 I CB 1.952 39.935 38.000 -0.029 0.000 1.267 327 I HN 0.605 nan 8.210 nan 0.000 0.430 328 K N 0.000 120.142 120.400 -0.430 0.000 2.780 328 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 328 K CA 0.000 56.159 56.287 -0.213 0.000 0.838 328 K CB 0.000 32.530 32.500 0.050 0.000 1.064 328 K HN 0.000 nan 8.250 nan 0.000 0.543