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 3ez9_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKRDYGGVGT IALRASALLK AMSQDIEDQR KEFNXXXXYQ TFTRNAVAKL DATA SEQUENCE PKLSRRIVDQ AIKEMEEDGY QFNKKQVGNV EQYALTIQNV IDIYAHRKIP DATA SEQUENCE KYRDIHKSPY VIFVVNLXXX XXXTVSTVTL AHALRVHQDL LRHDLRILVI DATA SEQUENCE DLDPQASSTM FLXXXXXXXX XXETAAQAML NNLDAETLRK EVIRPTIVPG DATA SEQUENCE VDVIPASIDD GFVASQWREL VEEHLPGQNQ YEILRRNIID RVADDYDFIF DATA SEQUENCE IDTGPHLDPF LLNGLAASDL LLTPTPPAQV DFHSTLKYLT RLPEMLEQLE DATA SEQUENCE EEGVEPRLSA SIGFMSKXXX KRDHETSHSL AREVYASNIL DSSLPXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XAEALKKART EAERFTKAVF DRIEFVRGE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.089 176.300 -0.351 0.000 1.140 1 M CA 0.000 55.107 55.300 -0.322 0.000 0.988 1 M CB 0.000 32.525 32.600 -0.125 0.000 1.302 2 K N -0.481 119.657 120.400 -0.436 0.000 1.801 2 K HA 0.566 4.886 4.320 -0.000 0.000 0.309 2 K C 0.497 177.064 176.600 -0.055 0.000 0.932 2 K CA -0.606 55.599 56.287 -0.136 0.000 0.487 2 K CB 1.120 33.668 32.500 0.081 0.000 3.409 2 K HN 0.187 nan 8.250 nan 0.000 1.215 3 R N 1.189 121.711 120.500 0.037 0.000 1.895 3 R HA 0.019 4.359 4.340 -0.000 0.000 0.164 3 R C 1.346 177.662 176.300 0.027 0.000 1.151 3 R CA 1.474 57.596 56.100 0.036 0.000 1.395 3 R CB -0.785 29.551 30.300 0.061 0.000 0.735 3 R HN 0.536 nan 8.270 nan 0.000 0.568 4 D N -0.010 120.428 120.400 0.064 0.000 2.339 4 D HA -0.067 4.573 4.640 -0.000 0.000 0.217 4 D C 1.163 177.521 176.300 0.096 0.000 1.050 4 D CA 0.083 54.116 54.000 0.055 0.000 0.856 4 D CB 0.356 41.186 40.800 0.050 0.000 0.922 4 D HN 0.229 nan 8.370 nan 0.000 0.518 5 Y N -0.460 119.839 120.300 -0.001 0.000 2.466 5 Y HA 0.359 4.909 4.550 -0.000 0.000 0.272 5 Y C 1.565 177.465 175.900 -0.001 0.000 1.169 5 Y CA 0.744 58.844 58.100 -0.001 0.000 1.285 5 Y CB 0.234 38.693 38.460 -0.001 0.000 1.078 5 Y HN -0.116 nan 8.280 nan 0.000 0.523 6 G N -0.720 107.962 108.800 -0.198 0.000 2.781 6 G HA2 0.111 4.071 3.960 -0.000 0.000 0.208 6 G HA3 0.111 4.071 3.960 -0.000 0.000 0.208 6 G C 1.534 176.363 174.900 -0.119 0.000 1.099 6 G CA 0.357 45.303 45.100 -0.257 0.000 0.776 6 G HN 0.480 nan 8.290 nan 0.000 0.532 7 G N 0.535 109.302 108.800 -0.054 0.000 2.595 7 G HA2 0.054 4.014 3.960 -0.000 0.000 0.213 7 G HA3 0.054 4.014 3.960 -0.000 0.000 0.213 7 G C 1.464 176.357 174.900 -0.012 0.000 1.141 7 G CA 0.804 45.889 45.100 -0.025 0.000 0.806 7 G HN 0.196 nan 8.290 nan 0.000 0.530 8 V N 1.626 121.542 119.914 0.004 0.000 3.078 8 V HA -0.018 4.102 4.120 -0.000 0.000 0.265 8 V C 2.851 178.945 176.094 -0.000 0.000 1.122 8 V CA 1.619 63.929 62.300 0.017 0.000 1.141 8 V CB -0.314 31.541 31.823 0.052 0.000 0.735 8 V HN 0.404 nan 8.190 nan 0.000 0.498 9 G N -0.733 108.050 108.800 -0.028 0.000 2.408 9 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.215 9 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.215 9 G C 1.676 176.561 174.900 -0.026 0.000 1.156 9 G CA 1.229 46.306 45.100 -0.037 0.000 0.793 9 G HN 0.446 nan 8.290 nan 0.000 0.535 10 T N 1.465 116.003 114.554 -0.026 0.000 2.732 10 T HA -0.061 4.289 4.350 -0.000 0.000 0.261 10 T C 2.261 176.955 174.700 -0.010 0.000 1.040 10 T CA 0.782 62.871 62.100 -0.018 0.000 1.145 10 T CB -0.154 68.703 68.868 -0.018 0.000 0.866 10 T HN 0.112 nan 8.240 nan 0.000 0.427 11 I N 1.597 122.164 120.570 -0.006 0.000 2.800 11 I HA -0.086 4.084 4.170 -0.000 0.000 0.266 11 I C 2.295 178.412 176.117 -0.000 0.000 1.249 11 I CA 0.470 61.770 61.300 -0.001 0.000 1.458 11 I CB -0.513 37.489 38.000 0.004 0.000 1.093 11 I HN 0.182 nan 8.210 nan 0.000 0.466 12 A N -0.598 122.221 122.820 -0.002 0.000 1.997 12 A HA 0.117 4.437 4.320 -0.000 0.000 0.212 12 A C 2.199 179.781 177.584 -0.003 0.000 1.178 12 A CA 0.442 52.478 52.037 -0.001 0.000 0.698 12 A CB -0.333 18.668 19.000 0.000 0.000 0.842 12 A HN 0.311 nan 8.150 nan 0.000 0.458 13 L N 0.164 121.382 121.223 -0.007 0.000 1.988 13 L HA -0.177 4.163 4.340 -0.000 0.000 0.207 13 L C 2.847 179.714 176.870 -0.006 0.000 1.071 13 L CA 1.755 56.590 54.840 -0.008 0.000 0.744 13 L CB -0.549 41.503 42.059 -0.011 0.000 0.893 13 L HN 0.523 nan 8.230 nan 0.000 0.433 14 R N 0.656 121.153 120.500 -0.005 0.000 2.193 14 R HA -0.069 4.271 4.340 -0.000 0.000 0.229 14 R C 1.934 178.233 176.300 -0.003 0.000 1.110 14 R CA 1.143 57.240 56.100 -0.004 0.000 0.988 14 R CB -0.585 29.713 30.300 -0.004 0.000 0.871 14 R HN 0.266 nan 8.270 nan 0.000 0.458 15 A N 1.452 124.271 122.820 -0.002 0.000 2.167 15 A HA -0.044 4.276 4.320 -0.000 0.000 0.214 15 A C 2.095 179.679 177.584 -0.000 0.000 1.151 15 A CA 1.055 53.092 52.037 -0.000 0.000 0.735 15 A CB -0.086 18.915 19.000 0.001 0.000 0.802 15 A HN 0.550 nan 8.150 nan 0.000 0.467 16 S N -1.513 114.186 115.700 -0.001 0.000 2.514 16 S HA 0.395 4.865 4.470 -0.000 0.000 0.223 16 S C 1.970 176.569 174.600 -0.003 0.000 1.046 16 S CA 0.802 59.001 58.200 -0.002 0.000 0.914 16 S CB -0.233 62.965 63.200 -0.002 0.000 0.807 16 S HN 0.635 nan 8.310 nan 0.000 0.497 17 A N 2.306 125.124 122.820 -0.003 0.000 1.898 17 A HA 0.198 4.518 4.320 -0.000 0.000 0.216 17 A C 2.166 179.748 177.584 -0.003 0.000 1.181 17 A CA 1.330 53.365 52.037 -0.004 0.000 0.620 17 A CB -0.920 18.077 19.000 -0.005 0.000 0.819 17 A HN 0.552 nan 8.150 nan 0.000 0.442 18 L N -0.310 120.912 121.223 -0.002 0.000 2.131 18 L HA -0.080 4.260 4.340 -0.000 0.000 0.210 18 L C 1.861 178.731 176.870 -0.001 0.000 1.092 18 L CA 1.092 55.931 54.840 -0.002 0.000 0.759 18 L CB -0.184 41.875 42.059 -0.001 0.000 0.903 18 L HN 0.405 nan 8.230 nan 0.000 0.435 19 L N -0.488 120.734 121.223 -0.001 0.000 2.622 19 L HA -0.103 4.237 4.340 -0.000 0.000 0.233 19 L C 1.934 178.803 176.870 -0.003 0.000 1.156 19 L CA 0.422 55.262 54.840 -0.001 0.000 0.866 19 L CB -0.484 41.574 42.059 -0.001 0.000 0.980 19 L HN 0.195 nan 8.230 nan 0.000 0.448 20 K N 0.134 120.532 120.400 -0.004 0.000 2.367 20 K HA 0.202 4.522 4.320 -0.000 0.000 0.194 20 K C 1.677 178.274 176.600 -0.006 0.000 1.027 20 K CA 0.535 56.819 56.287 -0.005 0.000 1.075 20 K CB 0.708 33.205 32.500 -0.006 0.000 0.845 20 K HN 0.183 nan 8.250 nan 0.000 0.529 21 A N 0.862 123.679 122.820 -0.005 0.000 2.238 21 A HA 0.072 4.392 4.320 -0.000 0.000 0.210 21 A C 1.886 179.467 177.584 -0.006 0.000 1.179 21 A CA 0.109 52.143 52.037 -0.006 0.000 0.827 21 A CB -0.167 18.831 19.000 -0.004 0.000 0.856 21 A HN 0.145 nan 8.150 nan 0.000 0.488 22 M N 0.516 120.114 119.600 -0.004 0.000 2.229 22 M HA -0.133 4.347 4.480 -0.000 0.000 0.264 22 M C 2.091 178.387 176.300 -0.006 0.000 1.063 22 M CA 2.140 57.438 55.300 -0.003 0.000 1.114 22 M CB -0.064 32.535 32.600 -0.002 0.000 1.387 22 M HN 0.556 nan 8.290 nan 0.000 0.420 23 S N -0.519 115.176 115.700 -0.008 0.000 2.468 23 S HA -0.136 4.334 4.470 -0.000 0.000 0.226 23 S C 1.753 176.344 174.600 -0.016 0.000 1.051 23 S CA 0.506 58.699 58.200 -0.011 0.000 0.943 23 S CB -0.506 62.689 63.200 -0.009 0.000 0.810 23 S HN 0.723 nan 8.310 nan 0.000 0.509 24 Q N 1.362 121.153 119.800 -0.015 0.000 2.119 24 Q HA -0.093 4.247 4.340 -0.000 0.000 0.201 24 Q C 1.177 177.161 176.000 -0.027 0.000 0.972 24 Q CA 2.019 57.810 55.803 -0.020 0.000 0.847 24 Q CB -0.357 28.372 28.738 -0.016 0.000 0.903 24 Q HN 0.525 nan 8.270 nan 0.000 0.433 25 D N -0.193 120.193 120.400 -0.023 0.000 2.566 25 D HA 0.074 4.714 4.640 -0.000 0.000 0.253 25 D C 1.762 178.041 176.300 -0.035 0.000 0.992 25 D CA 0.473 54.455 54.000 -0.030 0.000 0.940 25 D CB 0.269 41.059 40.800 -0.016 0.000 1.095 25 D HN 0.161 nan 8.370 nan 0.000 0.480 26 I N 1.598 122.156 120.570 -0.019 0.000 2.423 26 I HA -0.135 4.035 4.170 -0.000 0.000 0.254 26 I C 1.369 177.470 176.117 -0.026 0.000 1.151 26 I CA 1.254 62.545 61.300 -0.015 0.000 1.421 26 I CB -0.832 37.167 38.000 -0.003 0.000 1.079 26 I HN 0.118 nan 8.210 nan 0.000 0.431 27 E N -0.201 119.981 120.200 -0.030 0.000 2.489 27 E HA -0.068 4.282 4.350 -0.000 0.000 0.193 27 E C 1.285 177.854 176.600 -0.051 0.000 1.057 27 E CA 0.364 56.744 56.400 -0.032 0.000 0.866 27 E CB 0.204 29.889 29.700 -0.024 0.000 0.916 27 E HN 0.532 nan 8.360 nan 0.000 0.500 28 D N -0.115 120.241 120.400 -0.073 0.000 2.415 28 D HA 0.013 4.653 4.640 -0.000 0.000 0.269 28 D C 1.343 177.530 176.300 -0.188 0.000 1.099 28 D CA 0.048 53.985 54.000 -0.105 0.000 0.865 28 D CB 0.523 41.272 40.800 -0.086 0.000 1.359 28 D HN 0.014 nan 8.370 nan 0.000 0.506 29 Q N 0.488 120.167 119.800 -0.201 0.000 2.226 29 Q HA -0.127 4.213 4.340 -0.000 0.000 0.204 29 Q C 1.656 177.299 176.000 -0.595 0.000 0.975 29 Q CA 1.149 56.727 55.803 -0.375 0.000 0.866 29 Q CB 0.067 28.703 28.738 -0.170 0.000 0.915 29 Q HN 0.304 nan 8.270 nan 0.000 0.440 30 R N -0.186 120.151 120.500 -0.272 0.000 2.317 30 R HA 0.108 4.448 4.340 -0.000 0.000 0.208 30 R C 0.899 177.119 176.300 -0.133 0.000 0.914 30 R CA 0.278 56.289 56.100 -0.149 0.000 1.060 30 R CB 0.142 30.434 30.300 -0.013 0.000 1.015 30 R HN -0.048 nan 8.270 nan 0.000 0.498 31 K N 1.027 121.310 120.400 -0.194 0.000 2.437 31 K HA 0.117 4.437 4.320 -0.000 0.000 0.205 31 K C 0.107 176.619 176.600 -0.147 0.000 1.026 31 K CA 0.187 56.401 56.287 -0.123 0.000 1.153 31 K CB 0.616 33.058 32.500 -0.097 0.000 0.863 31 K HN 0.324 nan 8.250 nan 0.000 0.502 32 E N -0.751 119.290 120.200 -0.264 0.000 2.639 32 E HA 0.135 4.485 4.350 -0.000 0.000 0.225 32 E C 0.238 176.879 176.600 0.069 0.000 0.921 32 E CA -0.067 56.216 56.400 -0.194 0.000 1.184 32 E CB 0.520 30.013 29.700 -0.346 0.000 1.160 32 E HN 0.178 nan 8.360 nan 0.000 0.547 33 F N 1.112 121.073 119.950 0.018 0.000 2.698 33 F HA 0.294 4.821 4.527 -0.000 0.000 0.304 33 F C 0.727 176.547 175.800 0.034 0.000 1.108 33 F CA -0.973 57.042 58.000 0.025 0.000 1.263 33 F CB 0.407 39.424 39.000 0.028 0.000 1.013 33 F HN -0.129 nan 8.300 nan 0.000 0.532 40 Q N 2.204 121.938 119.800 -0.109 0.000 2.337 40 Q HA 0.381 4.721 4.340 -0.000 0.000 0.270 40 Q C 0.005 175.771 176.000 -0.389 0.000 1.002 40 Q CA 0.859 56.504 55.803 -0.263 0.000 0.888 40 Q CB 0.807 29.331 28.738 -0.358 0.000 1.222 40 Q HN 0.497 nan 8.270 nan 0.000 0.400 41 T N 0.412 114.726 114.554 -0.399 0.000 2.942 41 T HA 0.693 5.043 4.350 -0.000 0.000 0.289 41 T C -0.686 173.783 174.700 -0.384 0.000 1.044 41 T CA -0.688 61.250 62.100 -0.270 0.000 1.023 41 T CB 0.825 69.614 68.868 -0.132 0.000 1.123 41 T HN 0.378 nan 8.240 nan 0.000 0.512 42 F N 0.445 120.375 119.950 -0.035 0.000 2.593 42 F HA 0.623 5.150 4.527 -0.000 0.000 0.320 42 F C 0.881 176.677 175.800 -0.007 0.000 1.060 42 F CA -0.869 57.116 58.000 -0.025 0.000 0.940 42 F CB 2.271 41.249 39.000 -0.037 0.000 1.268 42 F HN 0.850 nan 8.300 nan 0.000 0.475 43 T N -1.484 113.181 114.554 0.184 0.000 2.928 43 T HA 0.344 4.694 4.350 -0.000 0.000 0.284 43 T C 1.115 175.847 174.700 0.053 0.000 1.008 43 T CA -0.974 61.184 62.100 0.097 0.000 1.057 43 T CB 1.452 70.353 68.868 0.054 0.000 1.018 43 T HN 0.651 nan 8.240 nan 0.000 0.493 44 R N 2.196 122.678 120.500 -0.030 0.000 2.127 44 R HA -0.135 4.205 4.340 -0.000 0.000 0.238 44 R C 1.276 177.528 176.300 -0.079 0.000 1.134 44 R CA 1.212 57.244 56.100 -0.113 0.000 0.975 44 R CB -1.017 29.155 30.300 -0.213 0.000 0.865 44 R HN 0.632 nan 8.270 nan 0.000 0.447 45 N N 1.635 120.310 118.700 -0.042 0.000 2.166 45 N HA -0.103 4.637 4.740 -0.000 0.000 0.186 45 N C 1.812 177.318 175.510 -0.007 0.000 1.019 45 N CA 1.540 54.573 53.050 -0.029 0.000 0.856 45 N CB -0.148 38.330 38.487 -0.014 0.000 0.993 45 N HN 0.362 nan 8.380 nan 0.000 0.426 46 A N 1.012 123.852 122.820 0.034 0.000 1.930 46 A HA 0.032 4.352 4.320 -0.000 0.000 0.215 46 A C 2.526 180.127 177.584 0.028 0.000 1.176 46 A CA 0.674 52.763 52.037 0.086 0.000 0.632 46 A CB -0.488 18.643 19.000 0.218 0.000 0.819 46 A HN 0.083 nan 8.150 nan 0.000 0.445 47 V N 0.055 119.943 119.914 -0.043 0.000 2.358 47 V HA -0.206 3.914 4.120 -0.000 0.000 0.246 47 V C 2.853 178.845 176.094 -0.171 0.000 1.047 47 V CA 1.736 63.921 62.300 -0.191 0.000 1.035 47 V CB -1.164 30.524 31.823 -0.225 0.000 0.658 47 V HN 0.556 nan 8.190 nan 0.000 0.452 48 A N -0.778 121.969 122.820 -0.121 0.000 2.248 48 A HA -0.086 4.234 4.320 -0.000 0.000 0.210 48 A C 2.097 179.641 177.584 -0.067 0.000 1.174 48 A CA 0.983 52.958 52.037 -0.103 0.000 0.750 48 A CB -0.263 18.683 19.000 -0.090 0.000 0.780 48 A HN 0.454 nan 8.150 nan 0.000 0.478 49 K N -0.890 119.480 120.400 -0.051 0.000 2.352 49 K HA 0.180 4.500 4.320 -0.000 0.000 0.194 49 K C -0.245 176.345 176.600 -0.016 0.000 1.038 49 K CA -0.183 56.092 56.287 -0.021 0.000 1.023 49 K CB -0.080 32.422 32.500 0.003 0.000 0.840 49 K HN 0.319 nan 8.250 nan 0.000 0.519 50 L N 2.869 124.064 121.223 -0.047 0.000 2.490 50 L HA 0.091 4.431 4.340 -0.000 0.000 0.274 50 L C -2.165 174.727 176.870 0.037 0.000 1.201 50 L CA -1.889 52.940 54.840 -0.019 0.000 0.869 50 L CB -0.464 41.535 42.059 -0.100 0.000 1.123 50 L HN -0.091 nan 8.230 nan 0.000 0.484 51 P HA -0.059 nan 4.420 nan 0.000 0.268 51 P C 0.199 177.562 177.300 0.106 0.000 1.189 51 P CA 0.283 63.416 63.100 0.056 0.000 0.771 51 P CB 0.344 32.053 31.700 0.015 0.000 0.822 52 K N -1.759 118.675 120.400 0.058 0.000 3.507 52 K HA -0.220 4.099 4.320 -0.000 0.000 0.287 52 K C 0.438 177.082 176.600 0.074 0.000 0.922 52 K CA 1.391 57.720 56.287 0.070 0.000 1.216 52 K CB -1.962 30.593 32.500 0.091 0.000 1.428 52 K HN 0.384 nan 8.250 nan 0.000 0.453 53 L N 1.208 122.472 121.223 0.070 0.000 2.431 53 L HA 0.412 4.752 4.340 -0.000 0.000 0.260 53 L C 0.804 177.650 176.870 -0.040 0.000 1.098 53 L CA -0.292 54.535 54.840 -0.022 0.000 0.800 53 L CB 1.530 43.517 42.059 -0.121 0.000 1.210 53 L HN 0.317 nan 8.230 nan 0.000 0.465 54 S N -0.402 115.257 115.700 -0.068 0.000 2.565 54 S HA 0.356 4.826 4.470 -0.000 0.000 0.269 54 S C 0.429 174.981 174.600 -0.080 0.000 1.153 54 S CA -0.870 57.293 58.200 -0.061 0.000 0.835 54 S CB 1.926 65.099 63.200 -0.046 0.000 1.122 54 S HN 0.613 nan 8.310 nan 0.000 0.462 55 R N 1.098 121.555 120.500 -0.071 0.000 2.143 55 R HA -0.182 4.158 4.340 -0.000 0.000 0.239 55 R C 2.209 178.457 176.300 -0.087 0.000 1.126 55 R CA 2.447 58.499 56.100 -0.079 0.000 0.927 55 R CB -1.032 29.232 30.300 -0.060 0.000 0.860 55 R HN 0.804 nan 8.270 nan 0.000 0.433 56 R N 0.928 121.386 120.500 -0.071 0.000 2.105 56 R HA -0.050 4.290 4.340 -0.000 0.000 0.239 56 R C 2.295 178.547 176.300 -0.081 0.000 1.135 56 R CA 1.603 57.661 56.100 -0.069 0.000 0.967 56 R CB -0.759 29.509 30.300 -0.053 0.000 0.861 56 R HN 0.424 nan 8.270 nan 0.000 0.442 57 I N -0.419 120.101 120.570 -0.084 0.000 2.142 57 I HA -0.258 3.912 4.170 -0.000 0.000 0.240 57 I C 2.049 178.094 176.117 -0.120 0.000 1.078 57 I CA 1.350 62.594 61.300 -0.094 0.000 1.343 57 I CB -0.373 37.574 38.000 -0.087 0.000 1.046 57 I HN -0.027 nan 8.210 nan 0.000 0.405 58 V N 0.864 120.691 119.914 -0.145 0.000 2.453 58 V HA -0.341 3.779 4.120 -0.000 0.000 0.252 58 V C 2.070 178.042 176.094 -0.204 0.000 1.068 58 V CA 2.306 64.491 62.300 -0.191 0.000 1.070 58 V CB -0.777 30.920 31.823 -0.209 0.000 0.664 58 V HN 0.469 nan 8.190 nan 0.000 0.461 59 D N -0.644 119.655 120.400 -0.168 0.000 2.077 59 D HA -0.190 4.450 4.640 -0.000 0.000 0.196 59 D C 2.279 178.504 176.300 -0.125 0.000 0.986 59 D CA 1.156 55.057 54.000 -0.164 0.000 0.829 59 D CB -0.219 40.505 40.800 -0.127 0.000 0.983 59 D HN 0.292 nan 8.370 nan 0.000 0.453 60 Q N -0.066 119.680 119.800 -0.090 0.000 2.226 60 Q HA -0.148 4.191 4.340 -0.000 0.000 0.204 60 Q C 1.798 177.781 176.000 -0.028 0.000 0.975 60 Q CA 1.353 57.123 55.803 -0.056 0.000 0.866 60 Q CB -0.124 28.579 28.738 -0.058 0.000 0.915 60 Q HN 0.337 nan 8.270 nan 0.000 0.440 61 A N 1.061 123.852 122.820 -0.050 0.000 1.840 61 A HA -0.118 4.202 4.320 -0.000 0.000 0.214 61 A C 2.041 179.673 177.584 0.081 0.000 1.198 61 A CA 1.021 53.077 52.037 0.032 0.000 0.608 61 A CB -0.565 18.414 19.000 -0.035 0.000 0.839 61 A HN 0.359 nan 8.150 nan 0.000 0.443 62 I N 1.359 121.858 120.570 -0.118 0.000 2.087 62 I HA -0.325 3.845 4.170 -0.000 0.000 0.240 62 I C 2.540 178.654 176.117 -0.005 0.000 1.054 62 I CA 2.427 63.544 61.300 -0.306 0.000 1.311 62 I CB -1.243 36.351 38.000 -0.677 0.000 1.024 62 I HN 0.577 nan 8.210 nan 0.000 0.402 63 K N 0.872 121.255 120.400 -0.030 0.000 2.148 63 K HA -0.181 4.139 4.320 -0.000 0.000 0.204 63 K C 1.852 178.516 176.600 0.106 0.000 1.050 63 K CA 1.448 57.765 56.287 0.049 0.000 0.942 63 K CB -0.429 32.073 32.500 0.003 0.000 0.724 63 K HN 0.375 nan 8.250 nan 0.000 0.446 64 E N 0.686 120.962 120.200 0.125 0.000 2.208 64 E HA -0.035 4.315 4.350 -0.000 0.000 0.193 64 E C 1.947 178.621 176.600 0.123 0.000 0.988 64 E CA 0.631 57.128 56.400 0.163 0.000 0.828 64 E CB 0.042 29.901 29.700 0.265 0.000 0.763 64 E HN 0.347 nan 8.360 nan 0.000 0.478 65 M N -0.192 119.479 119.600 0.118 0.000 2.334 65 M HA -0.059 4.421 4.480 -0.000 0.000 0.266 65 M C 1.966 178.360 176.300 0.155 0.000 1.082 65 M CA 0.769 56.061 55.300 -0.012 0.000 1.141 65 M CB 0.243 32.819 32.600 -0.040 0.000 1.380 65 M HN -0.062 nan 8.290 nan 0.000 0.440 66 E N 0.693 121.070 120.200 0.296 0.000 2.209 66 E HA -0.218 4.132 4.350 -0.000 0.000 0.196 66 E C 1.822 178.520 176.600 0.163 0.000 0.993 66 E CA 1.140 57.722 56.400 0.304 0.000 0.819 66 E CB 0.093 29.962 29.700 0.282 0.000 0.745 66 E HN 0.242 nan 8.360 nan 0.000 0.477 67 E N 0.976 121.245 120.200 0.115 0.000 2.001 67 E HA -0.150 4.200 4.350 -0.000 0.000 0.193 67 E C 1.071 177.701 176.600 0.050 0.000 0.994 67 E CA 1.277 57.721 56.400 0.073 0.000 0.815 67 E CB -0.396 29.342 29.700 0.062 0.000 0.770 67 E HN 0.275 nan 8.360 nan 0.000 0.453 68 D N -0.369 120.049 120.400 0.030 0.000 2.420 68 D HA -0.044 4.596 4.640 -0.000 0.000 0.233 68 D C 0.723 177.029 176.300 0.011 0.000 1.017 68 D CA 1.114 55.121 54.000 0.011 0.000 0.951 68 D CB -0.117 40.674 40.800 -0.015 0.000 0.877 68 D HN 0.462 nan 8.370 nan 0.000 0.528 69 G N 0.328 109.145 108.800 0.028 0.000 2.138 69 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.193 69 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.193 69 G C -0.014 174.872 174.900 -0.024 0.000 0.998 69 G CA -0.376 44.727 45.100 0.005 0.000 0.668 69 G HN 0.390 nan 8.290 nan 0.000 0.516 70 Y N 0.996 121.220 120.300 -0.126 0.000 2.397 70 Y HA 0.486 5.036 4.550 -0.000 0.000 0.335 70 Y C 0.707 176.480 175.900 -0.213 0.000 1.213 70 Y CA 0.343 58.287 58.100 -0.260 0.000 1.391 70 Y CB 0.895 39.054 38.460 -0.502 0.000 1.293 70 Y HN 0.215 nan 8.280 nan 0.000 0.557 71 Q N 5.422 124.863 119.800 -0.599 0.000 2.706 71 Q HA 0.274 4.614 4.340 -0.000 0.000 0.250 71 Q C -1.283 174.617 176.000 -0.166 0.000 1.120 71 Q CA -0.280 55.363 55.803 -0.267 0.000 0.972 71 Q CB -0.069 28.507 28.738 -0.270 0.000 1.173 71 Q HN 0.453 nan 8.270 nan 0.000 0.522 72 F N 0.921 121.051 119.950 0.301 0.000 2.586 72 F HA 0.004 4.531 4.527 -0.000 0.000 0.344 72 F C 1.126 177.002 175.800 0.127 0.000 1.188 72 F CA 0.008 58.231 58.000 0.371 0.000 1.359 72 F CB 0.436 39.711 39.000 0.458 0.000 1.129 72 F HN 0.324 nan 8.300 nan 0.000 0.609 73 N N 1.570 120.476 118.700 0.343 0.000 2.455 73 N HA 0.341 5.081 4.740 -0.000 0.000 0.280 73 N C -1.399 174.144 175.510 0.056 0.000 1.055 73 N CA -0.331 52.812 53.050 0.155 0.000 0.961 73 N CB 0.523 39.104 38.487 0.157 0.000 1.121 73 N HN 0.407 nan 8.380 nan 0.000 0.476 74 K N 1.489 121.865 120.400 -0.039 0.000 2.435 74 K HA 0.481 4.801 4.320 -0.000 0.000 0.251 74 K C -1.000 175.580 176.600 -0.033 0.000 0.954 74 K CA -0.723 55.490 56.287 -0.122 0.000 0.820 74 K CB 1.752 34.075 32.500 -0.294 0.000 1.292 74 K HN 0.342 nan 8.250 nan 0.000 0.436 75 K N 1.397 121.786 120.400 -0.019 0.000 2.259 75 K HA 0.256 4.576 4.320 -0.000 0.000 0.252 75 K C -0.879 175.718 176.600 -0.005 0.000 0.936 75 K CA -1.048 55.245 56.287 0.010 0.000 0.810 75 K CB 1.902 34.423 32.500 0.035 0.000 1.143 75 K HN 0.296 nan 8.250 nan 0.000 0.427 76 Q N 2.650 122.450 119.800 -0.001 0.000 2.673 76 Q HA 0.131 4.471 4.340 -0.000 0.000 0.224 76 Q C -0.974 175.028 176.000 0.004 0.000 1.226 76 Q CA -0.576 55.225 55.803 -0.003 0.000 1.019 76 Q CB 0.213 28.948 28.738 -0.005 0.000 1.312 76 Q HN 0.459 nan 8.270 nan 0.000 0.566 77 V N 1.835 121.754 119.914 0.007 0.000 2.385 77 V HA 0.850 4.970 4.120 -0.000 0.000 0.269 77 V C 1.127 177.226 176.094 0.008 0.000 1.043 77 V CA 0.291 62.596 62.300 0.009 0.000 0.906 77 V CB 0.263 32.094 31.823 0.013 0.000 0.995 77 V HN 0.804 nan 8.190 nan 0.000 0.467 78 G N 5.173 113.976 108.800 0.006 0.000 3.879 78 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.318 78 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.318 78 G C 0.598 175.500 174.900 0.004 0.000 1.344 78 G CA 0.825 45.928 45.100 0.005 0.000 1.024 78 G HN 1.643 nan 8.290 nan 0.000 0.681 79 N N -0.336 118.367 118.700 0.005 0.000 2.081 79 N HA 0.297 5.037 4.740 -0.000 0.000 0.230 79 N C -0.287 175.226 175.510 0.006 0.000 1.351 79 N CA 0.785 53.837 53.050 0.004 0.000 0.840 79 N CB 1.038 39.528 38.487 0.004 0.000 1.189 79 N HN 0.781 nan 8.380 nan 0.000 0.503 80 V N 1.244 121.163 119.914 0.008 0.000 2.555 80 V HA 0.363 4.483 4.120 -0.000 0.000 0.302 80 V C -0.493 175.606 176.094 0.008 0.000 1.038 80 V CA -0.639 61.668 62.300 0.012 0.000 0.887 80 V CB 2.043 33.877 31.823 0.018 0.000 0.991 80 V HN 0.004 nan 8.190 nan 0.000 0.434 81 E N 3.554 123.755 120.200 0.002 0.000 1.936 81 E HA 0.265 4.614 4.350 -0.000 0.000 0.267 81 E C -0.121 176.473 176.600 -0.010 0.000 1.076 81 E CA -0.218 56.167 56.400 -0.024 0.000 0.870 81 E CB 0.203 29.867 29.700 -0.061 0.000 1.093 81 E HN 0.467 nan 8.360 nan 0.000 0.411 82 Q N 1.370 121.181 119.800 0.019 0.000 2.394 82 Q HA 0.132 4.472 4.340 -0.000 0.000 0.248 82 Q C -0.344 175.698 176.000 0.070 0.000 0.992 82 Q CA 0.035 55.885 55.803 0.078 0.000 0.888 82 Q CB 0.477 29.254 28.738 0.065 0.000 1.257 82 Q HN 0.481 nan 8.270 nan 0.000 0.462 83 Y N -0.356 119.952 120.300 0.013 0.000 2.307 83 Y HA 0.352 4.902 4.550 -0.000 0.000 0.324 83 Y C 0.283 176.203 175.900 0.034 0.000 1.238 83 Y CA -0.166 57.947 58.100 0.023 0.000 1.280 83 Y CB 1.300 39.748 38.460 -0.019 0.000 1.248 83 Y HN 0.645 nan 8.280 nan 0.000 0.508 84 A N 3.941 126.876 122.820 0.191 0.000 3.474 84 A HA 0.336 4.656 4.320 -0.000 0.000 0.251 84 A C -1.052 176.619 177.584 0.146 0.000 1.062 84 A CA -0.592 51.523 52.037 0.129 0.000 0.945 84 A CB -0.600 18.445 19.000 0.075 0.000 1.296 84 A HN 0.691 nan 8.150 nan 0.000 0.592 85 L N 1.933 123.290 121.223 0.223 0.000 2.559 85 L HA 0.084 4.424 4.340 -0.000 0.000 0.282 85 L C 1.526 178.519 176.870 0.205 0.000 1.232 85 L CA 0.576 55.567 54.840 0.251 0.000 0.885 85 L CB 0.245 42.441 42.059 0.229 0.000 1.131 85 L HN 0.765 nan 8.230 nan 0.000 0.498 86 T N -0.380 114.253 114.554 0.132 0.000 2.865 86 T HA 0.273 4.623 4.350 -0.000 0.000 0.302 86 T C 1.411 176.190 174.700 0.132 0.000 1.078 86 T CA -0.885 61.221 62.100 0.011 0.000 0.942 86 T CB 1.126 69.935 68.868 -0.098 0.000 1.387 86 T HN 0.313 nan 8.240 nan 0.000 0.557 87 I N 0.361 120.984 120.570 0.089 0.000 2.286 87 I HA -0.074 4.096 4.170 -0.000 0.000 0.245 87 I C 2.810 178.984 176.117 0.097 0.000 1.104 87 I CA 1.190 62.565 61.300 0.126 0.000 1.397 87 I CB -1.413 36.656 38.000 0.115 0.000 1.072 87 I HN 0.580 nan 8.210 nan 0.000 0.417 88 Q N 1.206 121.065 119.800 0.097 0.000 2.096 88 Q HA -0.190 4.150 4.340 -0.000 0.000 0.204 88 Q C 1.949 178.032 176.000 0.139 0.000 0.982 88 Q CA 1.565 57.436 55.803 0.113 0.000 0.850 88 Q CB -0.529 28.275 28.738 0.110 0.000 0.901 88 Q HN 0.583 nan 8.270 nan 0.000 0.422 89 N N -0.823 117.982 118.700 0.174 0.000 2.011 89 N HA -0.208 4.532 4.740 -0.000 0.000 0.199 89 N C 1.878 177.438 175.510 0.084 0.000 1.047 89 N CA 2.039 55.219 53.050 0.217 0.000 0.863 89 N CB -0.150 38.521 38.487 0.307 0.000 1.056 89 N HN 0.013 nan 8.380 nan 0.000 0.427 90 V N 1.735 121.650 119.914 0.002 0.000 2.252 90 V HA -0.267 3.853 4.120 -0.000 0.000 0.249 90 V C 2.146 178.183 176.094 -0.096 0.000 1.056 90 V CA 1.693 63.891 62.300 -0.170 0.000 1.022 90 V CB -0.651 30.993 31.823 -0.297 0.000 0.641 90 V HN 0.341 nan 8.190 nan 0.000 0.445 91 I N -0.025 120.584 120.570 0.065 0.000 2.264 91 I HA -0.276 3.894 4.170 -0.000 0.000 0.248 91 I C 2.325 178.521 176.117 0.131 0.000 1.111 91 I CA 1.806 63.211 61.300 0.175 0.000 1.382 91 I CB -0.544 37.538 38.000 0.137 0.000 1.060 91 I HN 0.422 nan 8.210 nan 0.000 0.418 92 D N 0.742 121.181 120.400 0.066 0.000 2.144 92 D HA -0.133 4.506 4.640 -0.000 0.000 0.200 92 D C 2.267 178.553 176.300 -0.022 0.000 0.978 92 D CA 1.125 55.135 54.000 0.017 0.000 0.833 92 D CB 0.162 40.938 40.800 -0.041 0.000 0.961 92 D HN 0.243 nan 8.370 nan 0.000 0.470 93 I N 0.768 121.304 120.570 -0.057 0.000 2.142 93 I HA -0.280 3.890 4.170 -0.000 0.000 0.240 93 I C 2.306 178.426 176.117 0.004 0.000 1.078 93 I CA 1.243 62.508 61.300 -0.057 0.000 1.343 93 I CB -1.372 36.509 38.000 -0.198 0.000 1.046 93 I HN 0.130 nan 8.210 nan 0.000 0.405 94 Y N 1.040 121.328 120.300 -0.021 0.000 2.193 94 Y HA -0.293 4.257 4.550 -0.000 0.000 0.285 94 Y C 2.650 178.548 175.900 -0.003 0.000 1.166 94 Y CA 1.075 59.157 58.100 -0.030 0.000 1.181 94 Y CB -0.243 38.187 38.460 -0.050 0.000 0.976 94 Y HN 0.194 nan 8.280 nan 0.000 0.520 95 A N -0.669 122.260 122.820 0.182 0.000 1.855 95 A HA -0.250 4.070 4.320 -0.000 0.000 0.215 95 A C 1.961 179.631 177.584 0.145 0.000 1.191 95 A CA 1.728 53.842 52.037 0.129 0.000 0.613 95 A CB -1.266 17.796 19.000 0.103 0.000 0.829 95 A HN 0.622 nan 8.150 nan 0.000 0.442 96 H N -0.958 118.122 119.070 0.017 0.000 2.390 96 H HA -0.159 4.397 4.556 -0.000 0.000 0.298 96 H C 2.033 177.367 175.328 0.009 0.000 1.106 96 H CA 1.526 57.577 56.048 0.004 0.000 1.297 96 H CB 0.154 29.904 29.762 -0.019 0.000 1.375 96 H HN 0.315 nan 8.280 nan 0.000 0.509 97 R N 1.461 121.966 120.500 0.009 0.000 2.339 97 R HA -0.041 4.299 4.340 -0.000 0.000 0.199 97 R C 0.105 176.394 176.300 -0.017 0.000 1.018 97 R CA 0.383 56.445 56.100 -0.063 0.000 1.036 97 R CB -0.384 29.915 30.300 -0.002 0.000 0.899 97 R HN 0.278 nan 8.270 nan 0.000 0.473 98 K N 0.243 120.654 120.400 0.019 0.000 3.096 98 K HA -0.156 4.164 4.320 -0.000 0.000 0.266 98 K C -0.762 175.847 176.600 0.015 0.000 1.043 98 K CA 0.542 56.841 56.287 0.021 0.000 0.758 98 K CB -1.038 31.462 32.500 -0.000 0.000 1.260 98 K HN 0.161 nan 8.250 nan 0.000 0.481 99 I N 1.953 122.542 120.570 0.031 0.000 2.365 99 I HA 0.192 4.362 4.170 -0.000 0.000 0.291 99 I C -1.206 174.898 176.117 -0.020 0.000 1.004 99 I CA -2.298 59.000 61.300 -0.003 0.000 1.311 99 I CB 0.386 38.377 38.000 -0.014 0.000 1.401 99 I HN 0.006 nan 8.210 nan 0.000 0.491 100 P HA 0.163 nan 4.420 nan 0.000 0.271 100 P C -0.556 176.739 177.300 -0.009 0.000 1.216 100 P CA -0.270 62.819 63.100 -0.018 0.000 0.776 100 P CB 1.040 32.724 31.700 -0.025 0.000 0.881 101 K N 1.577 121.992 120.400 0.026 0.000 2.090 101 K HA 0.107 4.427 4.320 -0.000 0.000 0.250 101 K C 1.060 177.753 176.600 0.154 0.000 1.004 101 K CA -0.475 55.860 56.287 0.080 0.000 0.919 101 K CB 0.381 32.926 32.500 0.074 0.000 1.045 101 K HN 0.362 nan 8.250 nan 0.000 0.471 102 Y N 2.340 122.713 120.300 0.122 0.000 2.165 102 Y HA -0.277 4.273 4.550 -0.000 0.000 0.286 102 Y C 2.430 178.369 175.900 0.065 0.000 1.155 102 Y CA 1.916 60.093 58.100 0.129 0.000 1.164 102 Y CB 0.056 38.529 38.460 0.023 0.000 0.978 102 Y HN 0.569 nan 8.280 nan 0.000 0.513 103 R N -0.401 120.202 120.500 0.172 0.000 2.120 103 R HA -0.159 4.181 4.340 -0.000 0.000 0.234 103 R C 1.350 177.656 176.300 0.011 0.000 1.123 103 R CA 1.836 57.984 56.100 0.079 0.000 0.975 103 R CB -0.666 29.672 30.300 0.063 0.000 0.866 103 R HN 0.239 nan 8.270 nan 0.000 0.446 104 D N 0.640 121.045 120.400 0.007 0.000 2.219 104 D HA -0.070 4.569 4.640 -0.000 0.000 0.205 104 D C 1.743 177.997 176.300 -0.076 0.000 0.970 104 D CA 1.002 54.988 54.000 -0.023 0.000 0.851 104 D CB 0.114 40.908 40.800 -0.009 0.000 0.943 104 D HN 0.403 nan 8.370 nan 0.000 0.488 105 I N -0.929 119.561 120.570 -0.133 0.000 3.172 105 I HA -0.020 4.150 4.170 -0.000 0.000 0.278 105 I C 0.209 176.088 176.117 -0.396 0.000 1.174 105 I CA 0.239 61.383 61.300 -0.261 0.000 1.445 105 I CB 0.519 38.332 38.000 -0.313 0.000 1.175 105 I HN -0.146 nan 8.210 nan 0.000 0.447 106 H N 1.935 120.793 119.070 -0.354 0.000 2.502 106 H HA 0.356 4.912 4.556 -0.000 0.000 0.338 106 H C -0.611 174.623 175.328 -0.158 0.000 1.155 106 H CA -0.703 55.154 56.048 -0.318 0.000 1.237 106 H CB 1.474 30.902 29.762 -0.557 0.000 1.534 106 H HN -0.020 nan 8.280 nan 0.000 0.523 107 K N 1.629 122.055 120.400 0.044 0.000 2.234 107 K HA 0.134 4.454 4.320 -0.000 0.000 0.282 107 K C -0.238 176.413 176.600 0.085 0.000 1.039 107 K CA -0.333 55.980 56.287 0.044 0.000 0.928 107 K CB 0.772 33.291 32.500 0.031 0.000 1.039 107 K HN 0.574 nan 8.250 nan 0.000 0.470 108 S N 4.737 120.484 115.700 0.078 0.000 2.571 108 S HA -0.017 4.453 4.470 -0.000 0.000 0.298 108 S C -2.351 172.322 174.600 0.121 0.000 1.280 108 S CA 0.075 58.336 58.200 0.101 0.000 1.052 108 S CB -0.094 63.154 63.200 0.079 0.000 0.799 108 S HN 0.619 nan 8.310 nan 0.000 0.501 109 P HA -0.132 nan 4.420 nan 0.000 0.165 109 P C -1.869 175.549 177.300 0.196 0.000 1.016 109 P CA 0.538 63.728 63.100 0.151 0.000 0.863 109 P CB -0.398 31.362 31.700 0.100 0.000 0.889 110 Y N 3.864 124.219 120.300 0.092 0.000 2.526 110 Y HA 0.476 5.026 4.550 -0.000 0.000 0.328 110 Y C -0.135 175.760 175.900 -0.009 0.000 0.995 110 Y CA -0.776 57.371 58.100 0.079 0.000 1.304 110 Y CB 1.117 39.693 38.460 0.195 0.000 1.096 110 Y HN 0.021 nan 8.280 nan 0.000 0.499 111 V N 7.460 127.127 119.914 -0.412 0.000 2.432 111 V HA 0.294 4.414 4.120 -0.000 0.000 0.275 111 V C 0.061 175.908 176.094 -0.411 0.000 1.043 111 V CA -0.341 61.771 62.300 -0.312 0.000 0.925 111 V CB 1.040 32.758 31.823 -0.175 0.000 0.985 111 V HN 0.587 nan 8.190 nan 0.000 0.466 112 I N 5.252 125.611 120.570 -0.352 0.000 2.389 112 I HA 0.364 4.534 4.170 -0.000 0.000 0.288 112 I C -0.754 175.372 176.117 0.015 0.000 0.999 112 I CA -0.422 60.735 61.300 -0.239 0.000 1.129 112 I CB 1.623 39.380 38.000 -0.406 0.000 1.288 112 I HN 0.474 nan 8.210 nan 0.000 0.444 113 F N 7.702 127.610 119.950 -0.070 0.000 2.404 113 F HA 0.437 4.964 4.527 -0.000 0.000 0.358 113 F C -0.184 175.642 175.800 0.043 0.000 1.120 113 F CA -0.380 57.614 58.000 -0.009 0.000 1.144 113 F CB 0.844 39.828 39.000 -0.026 0.000 1.133 113 F HN 0.055 nan 8.300 nan 0.000 0.495 114 V N 6.704 126.418 119.914 -0.334 0.000 2.481 114 V HA 0.319 4.439 4.120 -0.000 0.000 0.286 114 V C -0.421 175.402 176.094 -0.452 0.000 1.042 114 V CA -0.792 61.370 62.300 -0.230 0.000 0.928 114 V CB 1.553 33.321 31.823 -0.091 0.000 0.986 114 V HN 0.467 nan 8.190 nan 0.000 0.462 115 V N 5.079 124.825 119.914 -0.280 0.000 2.257 115 V HA 0.351 4.471 4.120 -0.000 0.000 0.269 115 V C -0.136 175.784 176.094 -0.289 0.000 1.040 115 V CA -0.696 61.398 62.300 -0.343 0.000 0.813 115 V CB 0.505 32.106 31.823 -0.369 0.000 1.065 115 V HN 1.086 nan 8.190 nan 0.000 0.457 116 N N 4.902 123.464 118.700 -0.231 0.000 2.314 116 N HA 0.808 5.548 4.740 -0.000 0.000 0.304 116 N C -0.935 174.501 175.510 -0.124 0.000 1.073 116 N CA -0.814 52.148 53.050 -0.147 0.000 0.822 116 N CB 2.153 40.587 38.487 -0.089 0.000 1.280 116 N HN 0.382 nan 8.380 nan 0.000 0.489 125 V N 2.691 122.585 119.914 -0.033 0.000 2.220 125 V HA -0.150 3.970 4.120 -0.000 0.000 0.250 125 V C 2.493 178.582 176.094 -0.007 0.000 1.056 125 V CA 2.786 65.080 62.300 -0.009 0.000 1.016 125 V CB -0.984 30.845 31.823 0.010 0.000 0.639 125 V HN 0.738 nan 8.190 nan 0.000 0.446 126 S N -1.235 114.466 115.700 0.002 0.000 2.754 126 S HA 0.094 4.564 4.470 -0.000 0.000 0.223 126 S C 1.061 175.618 174.600 -0.072 0.000 0.951 126 S CA 0.791 59.013 58.200 0.035 0.000 0.954 126 S CB -0.023 63.230 63.200 0.087 0.000 0.780 126 S HN 0.780 nan 8.310 nan 0.000 0.509 127 T N -0.489 113.977 114.554 -0.146 0.000 3.517 127 T HA 0.051 4.401 4.350 -0.000 0.000 0.190 127 T C 1.621 176.133 174.700 -0.313 0.000 0.906 127 T CA -0.008 61.924 62.100 -0.281 0.000 1.009 127 T CB -0.384 68.371 68.868 -0.189 0.000 1.158 127 T HN 0.068 nan 8.240 nan 0.000 0.312 128 V N 2.637 122.418 119.914 -0.222 0.000 2.867 128 V HA -0.113 4.007 4.120 -0.000 0.000 0.260 128 V C 2.410 178.285 176.094 -0.366 0.000 1.099 128 V CA 2.119 64.257 62.300 -0.270 0.000 1.122 128 V CB -1.230 30.457 31.823 -0.227 0.000 0.708 128 V HN 0.588 nan 8.190 nan 0.000 0.490 129 T N -0.400 114.021 114.554 -0.222 0.000 2.976 129 T HA 0.109 4.459 4.350 -0.000 0.000 0.257 129 T C 1.856 176.519 174.700 -0.061 0.000 1.051 129 T CA 0.598 62.627 62.100 -0.119 0.000 1.141 129 T CB -0.009 68.841 68.868 -0.031 0.000 0.881 129 T HN 0.283 nan 8.240 nan 0.000 0.461 130 L N 1.064 122.206 121.223 -0.136 0.000 2.017 130 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 130 L C 2.860 179.649 176.870 -0.135 0.000 1.073 130 L CA 1.501 56.248 54.840 -0.155 0.000 0.745 130 L CB -0.601 41.271 42.059 -0.311 0.000 0.894 130 L HN 0.275 nan 8.230 nan 0.000 0.432 131 A N -0.888 121.799 122.820 -0.223 0.000 1.892 131 A HA -0.308 4.012 4.320 -0.000 0.000 0.218 131 A C 1.948 179.638 177.584 0.178 0.000 1.188 131 A CA 2.003 54.028 52.037 -0.021 0.000 0.631 131 A CB -1.109 17.877 19.000 -0.023 0.000 0.822 131 A HN 0.623 nan 8.150 nan 0.000 0.447 132 H N -0.977 118.113 119.070 0.034 0.000 2.293 132 H HA -0.036 4.520 4.556 -0.000 0.000 0.300 132 H C 2.653 178.026 175.328 0.076 0.000 1.082 132 H CA 0.676 56.763 56.048 0.065 0.000 1.308 132 H CB -0.071 29.723 29.762 0.054 0.000 1.375 132 H HN 0.572 nan 8.280 nan 0.000 0.495 133 A N 1.486 124.422 122.820 0.193 0.000 1.852 133 A HA -0.237 4.083 4.320 -0.000 0.000 0.217 133 A C 2.451 180.137 177.584 0.169 0.000 1.215 133 A CA 1.853 53.979 52.037 0.149 0.000 0.641 133 A CB -1.178 17.887 19.000 0.109 0.000 0.838 133 A HN 0.316 nan 8.150 nan 0.000 0.450 134 L N -1.371 119.941 121.223 0.148 0.000 2.051 134 L HA -0.257 4.083 4.340 -0.000 0.000 0.214 134 L C 2.910 179.886 176.870 0.176 0.000 1.076 134 L CA 1.769 56.708 54.840 0.165 0.000 0.758 134 L CB -0.565 41.635 42.059 0.234 0.000 0.890 134 L HN 0.395 nan 8.230 nan 0.000 0.433 135 R N 0.306 120.921 120.500 0.192 0.000 2.092 135 R HA -0.053 4.287 4.340 -0.000 0.000 0.231 135 R C 0.262 176.647 176.300 0.141 0.000 1.119 135 R CA 0.968 57.169 56.100 0.168 0.000 0.970 135 R CB -0.052 30.356 30.300 0.180 0.000 0.864 135 R HN 0.212 nan 8.270 nan 0.000 0.440 136 V N 2.357 122.357 119.914 0.145 0.000 2.260 136 V HA 0.212 4.332 4.120 -0.000 0.000 0.263 136 V C -0.711 175.486 176.094 0.171 0.000 1.036 136 V CA -0.715 61.667 62.300 0.137 0.000 0.874 136 V CB 0.626 32.503 31.823 0.090 0.000 1.116 136 V HN 0.187 nan 8.190 nan 0.000 0.454 137 H N 2.341 121.453 119.070 0.069 0.000 2.744 137 H HA 0.342 4.898 4.556 -0.000 0.000 0.339 137 H C 0.806 176.168 175.328 0.055 0.000 1.004 137 H CA -0.398 55.683 56.048 0.056 0.000 1.257 137 H CB 1.964 31.733 29.762 0.012 0.000 1.552 137 H HN 0.515 nan 8.280 nan 0.000 0.522 138 Q N 2.233 122.145 119.800 0.187 0.000 2.182 138 Q HA -0.206 4.134 4.340 -0.000 0.000 0.213 138 Q C 0.318 176.433 176.000 0.191 0.000 1.000 138 Q CA 2.243 58.154 55.803 0.181 0.000 0.889 138 Q CB 0.244 29.068 28.738 0.143 0.000 0.932 138 Q HN 0.618 nan 8.270 nan 0.000 0.415 139 D N -0.747 119.867 120.400 0.358 0.000 2.340 139 D HA 0.012 4.652 4.640 -0.000 0.000 0.220 139 D C 0.594 176.825 176.300 -0.115 0.000 1.039 139 D CA 0.437 54.486 54.000 0.082 0.000 0.866 139 D CB 0.421 41.248 40.800 0.044 0.000 0.913 139 D HN 0.128 nan 8.370 nan 0.000 0.523 140 L N 0.020 121.199 121.223 -0.072 0.000 2.959 140 L HA 0.155 4.495 4.340 -0.000 0.000 0.259 140 L C 1.537 178.383 176.870 -0.041 0.000 1.185 140 L CA 0.183 54.955 54.840 -0.112 0.000 0.998 140 L CB 0.239 42.169 42.059 -0.215 0.000 1.337 140 L HN -0.105 nan 8.230 nan 0.000 0.555 141 L N 0.140 121.347 121.223 -0.028 0.000 2.217 141 L HA -0.044 4.296 4.340 -0.000 0.000 0.211 141 L C 2.638 179.462 176.870 -0.076 0.000 1.107 141 L CA 1.203 56.063 54.840 0.035 0.000 0.783 141 L CB -0.438 41.695 42.059 0.123 0.000 0.919 141 L HN 0.357 nan 8.230 nan 0.000 0.442 142 R N -1.940 118.276 120.500 -0.474 0.000 2.189 142 R HA -0.112 4.228 4.340 -0.000 0.000 0.218 142 R C 1.675 177.699 176.300 -0.460 0.000 1.074 142 R CA 1.058 56.596 56.100 -0.938 0.000 0.991 142 R CB -0.716 28.694 30.300 -1.484 0.000 0.883 142 R HN 0.403 nan 8.270 nan 0.000 0.457 143 H N 0.984 119.969 119.070 -0.141 0.000 2.428 143 H HA -0.053 4.503 4.556 -0.000 0.000 0.296 143 H C 0.362 175.710 175.328 0.033 0.000 1.062 143 H CA 1.257 57.313 56.048 0.013 0.000 1.350 143 H CB -0.221 29.569 29.762 0.047 0.000 1.403 143 H HN 0.264 nan 8.280 nan 0.000 0.533 144 D N 0.341 120.807 120.400 0.110 0.000 2.772 144 D HA -0.174 4.466 4.640 -0.000 0.000 0.233 144 D C 0.042 176.395 176.300 0.088 0.000 1.143 144 D CA 0.301 54.357 54.000 0.092 0.000 0.700 144 D CB -1.812 39.036 40.800 0.080 0.000 1.076 144 D HN 0.503 nan 8.370 nan 0.000 0.430 145 L N -1.736 119.533 121.223 0.077 0.000 2.499 145 L HA 0.360 4.700 4.340 -0.000 0.000 0.273 145 L C 0.310 177.202 176.870 0.037 0.000 1.195 145 L CA -0.218 54.612 54.840 -0.016 0.000 0.882 145 L CB 0.524 42.474 42.059 -0.183 0.000 1.133 145 L HN -0.058 nan 8.230 nan 0.000 0.483 146 R N 5.447 125.966 120.500 0.031 0.000 2.294 146 R HA 0.719 5.059 4.340 -0.000 0.000 0.319 146 R C -0.639 175.826 176.300 0.275 0.000 0.984 146 R CA -0.407 55.768 56.100 0.125 0.000 0.861 146 R CB 1.564 31.878 30.300 0.023 0.000 1.104 146 R HN 0.664 nan 8.270 nan 0.000 0.451 147 I N 2.939 123.733 120.570 0.375 0.000 2.846 147 I HA 0.514 4.684 4.170 -0.000 0.000 0.307 147 I C -0.998 175.292 176.117 0.288 0.000 1.053 147 I CA -1.372 60.164 61.300 0.392 0.000 1.050 147 I CB 2.087 40.339 38.000 0.420 0.000 1.239 147 I HN 0.349 nan 8.210 nan 0.000 0.439 148 L N 3.939 125.189 121.223 0.046 0.000 2.445 148 L HA 0.679 5.019 4.340 -0.000 0.000 0.262 148 L C -1.502 175.360 176.870 -0.013 0.000 0.974 148 L CA -0.427 54.285 54.840 -0.214 0.000 0.822 148 L CB 2.191 43.690 42.059 -0.934 0.000 1.339 148 L HN 0.309 nan 8.230 nan 0.000 0.409 149 V N 5.455 125.365 119.914 -0.006 0.000 2.531 149 V HA 0.533 4.653 4.120 -0.000 0.000 0.301 149 V C -0.264 175.816 176.094 -0.023 0.000 1.034 149 V CA -0.427 61.897 62.300 0.039 0.000 0.865 149 V CB 1.746 33.585 31.823 0.027 0.000 0.995 149 V HN 0.576 nan 8.190 nan 0.000 0.424 150 I N 3.148 123.704 120.570 -0.024 0.000 2.377 150 I HA 0.419 4.589 4.170 -0.000 0.000 0.293 150 I C -0.715 175.368 176.117 -0.057 0.000 0.987 150 I CA -0.363 60.906 61.300 -0.053 0.000 1.185 150 I CB 1.840 39.802 38.000 -0.064 0.000 1.341 150 I HN 0.529 nan 8.210 nan 0.000 0.455 151 D N 6.388 126.746 120.400 -0.069 0.000 2.454 151 D HA 0.296 4.936 4.640 -0.000 0.000 0.225 151 D C -0.272 175.958 176.300 -0.116 0.000 1.081 151 D CA -0.187 53.771 54.000 -0.070 0.000 0.864 151 D CB 0.990 41.764 40.800 -0.044 0.000 1.040 151 D HN 0.194 nan 8.370 nan 0.000 0.517 152 L N 3.281 124.422 121.223 -0.137 0.000 3.073 152 L HA 0.366 4.706 4.340 -0.000 0.000 0.242 152 L C -0.419 176.455 176.870 0.007 0.000 1.317 152 L CA -0.040 54.651 54.840 -0.247 0.000 1.081 152 L CB -0.650 41.178 42.059 -0.384 0.000 1.456 152 L HN 0.374 nan 8.230 nan 0.000 0.525 153 D N -0.821 119.605 120.400 0.044 0.000 2.966 153 D HA 0.345 4.985 4.640 -0.000 0.000 0.222 153 D C -2.387 173.977 176.300 0.106 0.000 1.292 153 D CA -1.280 52.795 54.000 0.124 0.000 0.907 153 D CB 2.659 43.517 40.800 0.097 0.000 1.621 153 D HN -0.224 nan 8.370 nan 0.000 0.557 154 P HA 0.039 nan 4.420 nan 0.000 0.296 154 P C -1.091 176.249 177.300 0.066 0.000 1.447 154 P CA 0.617 63.781 63.100 0.107 0.000 0.750 154 P CB -0.032 31.750 31.700 0.137 0.000 1.451 155 Q N -0.943 118.888 119.800 0.051 0.000 2.379 155 Q HA 0.678 5.018 4.340 -0.000 0.000 0.278 155 Q C -0.172 175.835 176.000 0.012 0.000 1.068 155 Q CA -0.491 55.328 55.803 0.027 0.000 0.816 155 Q CB 1.842 30.595 28.738 0.024 0.000 1.387 155 Q HN 0.071 nan 8.270 nan 0.000 0.413 156 A N 0.573 123.396 122.820 0.005 0.000 6.484 156 A HA -0.181 4.139 4.320 -0.000 0.000 0.261 156 A C 0.907 178.486 177.584 -0.008 0.000 2.084 156 A CA 0.935 52.970 52.037 -0.004 0.000 0.721 156 A CB -1.765 17.228 19.000 -0.011 0.000 1.059 156 A HN 1.521 nan 8.150 nan 0.000 0.382 157 S N -2.791 112.899 115.700 -0.017 0.000 2.580 157 S HA -0.321 4.149 4.470 -0.000 0.000 0.251 157 S C 1.778 176.373 174.600 -0.009 0.000 1.281 157 S CA 2.447 60.634 58.200 -0.022 0.000 1.558 157 S CB -1.817 61.366 63.200 -0.029 0.000 1.996 157 S HN 2.298 nan 8.310 nan 0.000 0.656 158 S N 0.257 115.955 115.700 -0.002 0.000 2.355 158 S HA -0.075 4.395 4.470 -0.000 0.000 0.222 158 S C 1.610 176.215 174.600 0.008 0.000 1.031 158 S CA 1.850 60.053 58.200 0.003 0.000 0.993 158 S CB -0.244 62.959 63.200 0.005 0.000 0.859 158 S HN 0.736 nan 8.310 nan 0.000 0.453 159 T N 1.244 115.803 114.554 0.007 0.000 3.107 159 T HA 0.216 4.566 4.350 -0.000 0.000 0.249 159 T C 1.211 175.921 174.700 0.017 0.000 1.096 159 T CA 0.127 62.234 62.100 0.011 0.000 1.012 159 T CB -0.018 68.855 68.868 0.008 0.000 0.977 159 T HN 0.293 nan 8.240 nan 0.000 0.527 160 M N 1.351 120.958 119.600 0.013 0.000 2.686 160 M HA 0.250 4.730 4.480 -0.000 0.000 0.246 160 M C 1.389 177.714 176.300 0.042 0.000 1.096 160 M CA 0.143 55.453 55.300 0.018 0.000 1.076 160 M CB -0.999 31.592 32.600 -0.015 0.000 1.504 160 M HN 0.385 nan 8.290 nan 0.000 0.524 161 F N -0.044 119.929 119.950 0.039 0.000 2.052 161 F HA 0.450 4.977 4.527 -0.000 0.000 0.276 161 F C 1.453 177.292 175.800 0.064 0.000 1.364 161 F CA 0.460 58.492 58.000 0.053 0.000 1.127 161 F CB -1.124 nan 39.000 nan 0.000 1.266 161 F HN 0.168 nan 8.300 nan 0.000 0.560 174 T N 0.614 115.177 114.554 0.014 0.000 2.788 174 T HA 0.433 4.783 4.350 -0.000 0.000 0.280 174 T C 1.379 176.073 174.700 -0.010 0.000 0.984 174 T CA 0.627 62.730 62.100 0.005 0.000 0.972 174 T CB 1.078 69.956 68.868 0.018 0.000 1.039 174 T HN 0.549 nan 8.240 nan 0.000 0.530 175 A N 1.602 124.394 122.820 -0.047 0.000 1.851 175 A HA 0.056 4.376 4.320 -0.000 0.000 0.216 175 A C 2.604 180.140 177.584 -0.079 0.000 1.195 175 A CA 2.245 54.231 52.037 -0.084 0.000 0.622 175 A CB -1.509 17.397 19.000 -0.157 0.000 0.831 175 A HN 1.013 nan 8.150 nan 0.000 0.444 176 A N -1.057 121.689 122.820 -0.124 0.000 1.940 176 A HA -0.236 4.084 4.320 -0.000 0.000 0.219 176 A C 2.090 179.763 177.584 0.149 0.000 1.176 176 A CA 1.822 53.854 52.037 -0.010 0.000 0.631 176 A CB -0.589 18.451 19.000 0.067 0.000 0.814 176 A HN 0.688 nan 8.150 nan 0.000 0.446 177 Q N -1.024 118.831 119.800 0.091 0.000 2.297 177 Q HA 0.042 4.382 4.340 -0.000 0.000 0.204 177 Q C 2.245 178.271 176.000 0.043 0.000 0.962 177 Q CA 0.965 56.811 55.803 0.072 0.000 0.879 177 Q CB -0.252 28.513 28.738 0.045 0.000 0.947 177 Q HN 0.714 nan 8.270 nan 0.000 0.462 178 A N 0.204 123.048 122.820 0.040 0.000 1.930 178 A HA -0.079 4.241 4.320 -0.000 0.000 0.215 178 A C 1.939 179.554 177.584 0.053 0.000 1.176 178 A CA 0.725 52.781 52.037 0.032 0.000 0.632 178 A CB -0.231 18.781 19.000 0.021 0.000 0.819 178 A HN 0.252 nan 8.150 nan 0.000 0.445 179 M N -0.514 119.140 119.600 0.090 0.000 2.159 179 M HA -0.054 4.426 4.480 -0.000 0.000 0.263 179 M C 1.851 178.229 176.300 0.131 0.000 1.063 179 M CA 1.331 56.718 55.300 0.146 0.000 1.110 179 M CB -0.325 32.433 32.600 0.263 0.000 1.374 179 M HN 0.352 nan 8.290 nan 0.000 0.411 180 L N -0.696 120.594 121.223 0.112 0.000 2.270 180 L HA -0.089 4.251 4.340 -0.000 0.000 0.210 180 L C 1.582 178.420 176.870 -0.054 0.000 1.104 180 L CA 0.431 55.272 54.840 0.001 0.000 0.804 180 L CB -0.576 41.457 42.059 -0.043 0.000 0.937 180 L HN 0.264 nan 8.230 nan 0.000 0.450 181 N N 0.168 118.846 118.700 -0.037 0.000 2.494 181 N HA -0.095 4.645 4.740 -0.000 0.000 0.182 181 N C 0.097 175.609 175.510 0.004 0.000 1.076 181 N CA 0.250 53.277 53.050 -0.039 0.000 0.908 181 N CB -0.431 38.040 38.487 -0.027 0.000 0.967 181 N HN 0.134 nan 8.380 nan 0.000 0.449 182 N N 0.492 119.204 118.700 0.021 0.000 2.586 182 N HA -0.190 4.550 4.740 -0.000 0.000 0.282 182 N C -1.239 174.288 175.510 0.028 0.000 1.171 182 N CA 0.424 53.492 53.050 0.030 0.000 0.733 182 N CB -0.972 37.533 38.487 0.030 0.000 0.910 182 N HN 0.241 nan 8.380 nan 0.000 0.548 183 L N 0.720 121.962 121.223 0.031 0.000 2.332 183 L HA 0.545 4.885 4.340 -0.000 0.000 0.269 183 L C 0.722 177.612 176.870 0.033 0.000 1.016 183 L CA -1.210 53.648 54.840 0.030 0.000 0.809 183 L CB 0.959 43.036 42.059 0.029 0.000 1.280 183 L HN 0.399 nan 8.230 nan 0.000 0.447 184 D N 0.236 120.656 120.400 0.032 0.000 2.340 184 D HA 0.315 4.955 4.640 -0.000 0.000 0.251 184 D C 0.794 177.118 176.300 0.039 0.000 1.080 184 D CA -0.248 53.772 54.000 0.033 0.000 0.971 184 D CB 1.214 42.031 40.800 0.028 0.000 1.137 184 D HN 0.554 nan 8.370 nan 0.000 0.475 185 A N 1.031 123.876 122.820 0.041 0.000 1.881 185 A HA -0.342 3.978 4.320 -0.000 0.000 0.219 185 A C 1.851 179.463 177.584 0.047 0.000 1.215 185 A CA 2.401 54.467 52.037 0.049 0.000 0.648 185 A CB -1.020 18.006 19.000 0.044 0.000 0.832 185 A HN 0.672 nan 8.150 nan 0.000 0.455 186 E N -0.528 119.694 120.200 0.037 0.000 2.013 186 E HA -0.138 4.212 4.350 -0.000 0.000 0.202 186 E C 2.154 178.776 176.600 0.037 0.000 1.018 186 E CA 1.925 58.345 56.400 0.033 0.000 0.834 186 E CB -1.278 28.437 29.700 0.026 0.000 0.770 186 E HN 0.588 nan 8.360 nan 0.000 0.459 187 T N 1.434 116.008 114.554 0.033 0.000 2.653 187 T HA -0.209 4.141 4.350 -0.000 0.000 0.268 187 T C 1.957 176.681 174.700 0.039 0.000 1.035 187 T CA 1.467 63.586 62.100 0.033 0.000 1.154 187 T CB -0.509 68.376 68.868 0.029 0.000 0.862 187 T HN 0.030 nan 8.240 nan 0.000 0.441 188 L N 0.879 122.129 121.223 0.045 0.000 1.971 188 L HA -0.227 4.113 4.340 -0.000 0.000 0.215 188 L C 2.927 179.835 176.870 0.064 0.000 1.072 188 L CA 2.069 56.940 54.840 0.052 0.000 0.758 188 L CB -0.501 41.594 42.059 0.060 0.000 0.889 188 L HN 0.385 nan 8.230 nan 0.000 0.433 189 R N 0.387 120.932 120.500 0.076 0.000 2.115 189 R HA -0.199 4.141 4.340 -0.000 0.000 0.230 189 R C 2.132 178.473 176.300 0.068 0.000 1.111 189 R CA 1.592 57.746 56.100 0.091 0.000 0.976 189 R CB -0.388 29.968 30.300 0.093 0.000 0.870 189 R HN 0.134 nan 8.270 nan 0.000 0.445 190 K N 1.058 121.489 120.400 0.051 0.000 2.365 190 K HA -0.012 4.308 4.320 -0.000 0.000 0.197 190 K C 0.842 177.465 176.600 0.038 0.000 1.042 190 K CA 1.408 57.719 56.287 0.041 0.000 0.987 190 K CB 0.495 33.014 32.500 0.033 0.000 0.779 190 K HN 0.485 nan 8.250 nan 0.000 0.484 191 E N -1.429 118.794 120.200 0.039 0.000 2.603 191 E HA 0.093 4.443 4.350 -0.000 0.000 0.218 191 E C 0.864 177.484 176.600 0.033 0.000 0.878 191 E CA 0.182 56.602 56.400 0.033 0.000 1.348 191 E CB 1.010 30.726 29.700 0.028 0.000 1.318 191 E HN 0.034 nan 8.360 nan 0.000 0.673 192 V N 0.883 120.820 119.914 0.039 0.000 2.721 192 V HA 0.151 4.271 4.120 -0.000 0.000 0.236 192 V C 1.088 177.205 176.094 0.039 0.000 1.116 192 V CA 0.059 62.380 62.300 0.034 0.000 1.148 192 V CB 0.244 32.086 31.823 0.031 0.000 0.886 192 V HN 0.109 nan 8.190 nan 0.000 0.490 193 I N 2.478 123.081 120.570 0.055 0.000 2.741 193 I HA 0.023 4.193 4.170 -0.000 0.000 0.288 193 I C 0.419 176.578 176.117 0.070 0.000 1.192 193 I CA 0.566 61.907 61.300 0.068 0.000 1.426 193 I CB 0.045 38.117 38.000 0.120 0.000 1.367 193 I HN 0.206 nan 8.210 nan 0.000 0.563 194 R N 8.021 128.558 120.500 0.063 0.000 2.711 194 R HA 0.544 4.884 4.340 -0.000 0.000 0.284 194 R C -2.409 173.940 176.300 0.082 0.000 0.968 194 R CA -2.461 53.677 56.100 0.063 0.000 0.924 194 R CB 1.304 31.631 30.300 0.046 0.000 1.162 194 R HN 0.300 nan 8.270 nan 0.000 0.465 195 P HA 0.112 nan 4.420 nan 0.000 0.274 195 P C -0.265 177.099 177.300 0.106 0.000 1.246 195 P CA -0.041 63.118 63.100 0.098 0.000 0.795 195 P CB 0.929 32.678 31.700 0.080 0.000 1.006 196 T N -2.356 112.281 114.554 0.138 0.000 2.693 196 T HA 0.330 4.680 4.350 -0.000 0.000 0.278 196 T C 1.570 176.363 174.700 0.154 0.000 0.994 196 T CA -0.806 61.399 62.100 0.176 0.000 1.033 196 T CB 0.296 69.342 68.868 0.297 0.000 1.342 196 T HN 0.088 nan 8.240 nan 0.000 0.538 197 I N 0.252 120.927 120.570 0.175 0.000 2.264 197 I HA 0.021 4.191 4.170 -0.000 0.000 0.248 197 I C 1.127 177.239 176.117 -0.008 0.000 1.111 197 I CA 0.985 62.333 61.300 0.080 0.000 1.382 197 I CB -1.439 36.616 38.000 0.091 0.000 1.060 197 I HN 0.362 nan 8.210 nan 0.000 0.418 198 V N 4.223 124.063 119.914 -0.123 0.000 2.406 198 V HA 0.128 4.248 4.120 -0.000 0.000 0.272 198 V C -0.835 175.274 176.094 0.025 0.000 1.043 198 V CA -1.003 61.205 62.300 -0.154 0.000 0.915 198 V CB 1.125 32.666 31.823 -0.469 0.000 0.988 198 V HN 0.117 nan 8.190 nan 0.000 0.466 199 P HA -0.138 nan 4.420 nan 0.000 0.218 199 P C 1.327 178.687 177.300 0.100 0.000 1.146 199 P CA 1.587 64.733 63.100 0.076 0.000 0.813 199 P CB 0.344 32.085 31.700 0.068 0.000 0.778 200 G N -0.514 108.351 108.800 0.109 0.000 2.623 200 G HA2 0.102 4.062 3.960 -0.000 0.000 0.214 200 G HA3 0.102 4.062 3.960 -0.000 0.000 0.214 200 G C 0.498 175.523 174.900 0.209 0.000 1.138 200 G CA 0.104 45.289 45.100 0.141 0.000 0.794 200 G HN 0.209 nan 8.290 nan 0.000 0.535 201 V N 1.253 121.306 119.914 0.231 0.000 2.547 201 V HA 0.485 4.605 4.120 -0.000 0.000 0.299 201 V C -1.090 175.149 176.094 0.240 0.000 1.040 201 V CA -0.842 61.624 62.300 0.277 0.000 0.913 201 V CB 1.901 33.944 31.823 0.367 0.000 0.992 201 V HN 0.095 nan 8.190 nan 0.000 0.449 202 D N 1.988 122.516 120.400 0.213 0.000 2.523 202 D HA 0.757 5.397 4.640 -0.000 0.000 0.236 202 D C -1.113 175.233 176.300 0.077 0.000 1.094 202 D CA -0.212 53.885 54.000 0.161 0.000 0.942 202 D CB 2.627 43.560 40.800 0.222 0.000 1.447 202 D HN 0.288 nan 8.370 nan 0.000 0.479 203 V N 0.379 120.325 119.914 0.054 0.000 3.007 203 V HA 0.498 4.618 4.120 -0.000 0.000 0.311 203 V C -0.393 175.705 176.094 0.006 0.000 1.120 203 V CA -0.821 61.486 62.300 0.013 0.000 0.980 203 V CB 2.463 34.291 31.823 0.008 0.000 1.033 203 V HN 0.432 nan 8.190 nan 0.000 0.429 204 I N 5.179 125.739 120.570 -0.016 0.000 2.405 204 I HA 0.339 4.509 4.170 -0.000 0.000 0.280 204 I C -2.256 173.847 176.117 -0.023 0.000 1.027 204 I CA -1.813 59.476 61.300 -0.017 0.000 1.161 204 I CB 2.124 40.105 38.000 -0.032 0.000 1.300 204 I HN 0.453 nan 8.210 nan 0.000 0.463 205 P HA 0.113 nan 4.420 nan 0.000 0.269 205 P C -0.451 176.839 177.300 -0.017 0.000 1.217 205 P CA -0.038 63.056 63.100 -0.011 0.000 0.783 205 P CB 1.488 33.188 31.700 0.001 0.000 0.898 206 A N 1.370 124.184 122.820 -0.011 0.000 2.580 206 A HA 0.757 5.076 4.320 -0.000 0.000 0.275 206 A C 0.103 177.697 177.584 0.017 0.000 1.321 206 A CA -0.329 51.707 52.037 -0.002 0.000 0.924 206 A CB 0.787 19.790 19.000 0.005 0.000 1.512 206 A HN 0.649 nan 8.150 nan 0.000 0.492 207 S N -2.640 113.083 115.700 0.038 0.000 2.636 207 S HA 0.367 4.837 4.470 -0.000 0.000 0.266 207 S C 0.475 175.109 174.600 0.057 0.000 1.147 207 S CA 0.089 58.311 58.200 0.037 0.000 0.815 207 S CB 0.164 63.380 63.200 0.027 0.000 1.119 207 S HN 1.151 nan 8.310 nan 0.000 0.470 208 I N -0.214 120.375 120.570 0.031 0.000 2.500 208 I HA 0.184 4.354 4.170 -0.000 0.000 0.252 208 I C 1.177 177.306 176.117 0.021 0.000 1.142 208 I CA 0.871 62.190 61.300 0.032 0.000 1.451 208 I CB -0.516 37.480 38.000 -0.007 0.000 1.093 208 I HN 0.388 nan 8.210 nan 0.000 0.430 209 D N 1.843 122.229 120.400 -0.023 0.000 2.263 209 D HA -0.157 4.483 4.640 -0.000 0.000 0.208 209 D C 1.524 177.893 176.300 0.116 0.000 0.971 209 D CA 1.117 55.082 54.000 -0.058 0.000 0.867 209 D CB -0.415 40.349 40.800 -0.059 0.000 0.929 209 D HN 0.414 nan 8.370 nan 0.000 0.492 210 D N -0.042 120.455 120.400 0.162 0.000 2.309 210 D HA -0.062 4.578 4.640 -0.000 0.000 0.212 210 D C 2.170 178.642 176.300 0.286 0.000 0.968 210 D CA 1.038 55.206 54.000 0.280 0.000 0.882 210 D CB -0.528 40.447 40.800 0.292 0.000 0.918 210 D HN 0.306 nan 8.370 nan 0.000 0.503 211 G N -0.453 108.495 108.800 0.246 0.000 2.421 211 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.217 211 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.217 211 G C 1.252 176.310 174.900 0.263 0.000 1.143 211 G CA 0.052 45.279 45.100 0.213 0.000 0.784 211 G HN 0.145 nan 8.290 nan 0.000 0.541 212 F N 0.841 120.822 119.950 0.053 0.000 2.113 212 F HA 0.005 4.532 4.527 -0.000 0.000 0.297 212 F C 2.864 178.710 175.800 0.078 0.000 1.103 212 F CA 0.226 58.260 58.000 0.056 0.000 1.248 212 F CB -0.763 38.278 39.000 0.067 0.000 0.999 212 F HN -0.035 nan 8.300 nan 0.000 0.475 213 V N 0.026 120.137 119.914 0.328 0.000 2.332 213 V HA -0.307 3.813 4.120 -0.000 0.000 0.248 213 V C 2.523 178.780 176.094 0.271 0.000 1.055 213 V CA 1.782 64.281 62.300 0.331 0.000 1.038 213 V CB -1.462 30.609 31.823 0.415 0.000 0.651 213 V HN 0.338 nan 8.190 nan 0.000 0.450 214 A N -1.326 121.476 122.820 -0.030 0.000 2.216 214 A HA -0.139 4.181 4.320 -0.000 0.000 0.214 214 A C 2.409 179.901 177.584 -0.153 0.000 1.160 214 A CA 1.772 53.536 52.037 -0.455 0.000 0.725 214 A CB -0.352 18.034 19.000 -1.023 0.000 0.784 214 A HN 0.478 nan 8.150 nan 0.000 0.472 215 S N -1.188 114.504 115.700 -0.012 0.000 2.502 215 S HA 0.025 4.495 4.470 -0.000 0.000 0.228 215 S C 1.516 176.149 174.600 0.054 0.000 1.061 215 S CA 0.340 58.530 58.200 -0.016 0.000 0.935 215 S CB -0.071 63.072 63.200 -0.096 0.000 0.809 215 S HN 0.670 nan 8.310 nan 0.000 0.510 216 Q N 0.265 120.129 119.800 0.108 0.000 2.212 216 Q HA 0.100 4.440 4.340 -0.000 0.000 0.213 216 Q C 0.847 176.951 176.000 0.173 0.000 0.874 216 Q CA -0.414 55.454 55.803 0.108 0.000 0.965 216 Q CB 0.093 28.886 28.738 0.092 0.000 1.074 216 Q HN 0.657 nan 8.270 nan 0.000 0.473 217 W N 2.176 123.483 121.300 0.010 0.000 2.289 217 W HA -0.311 4.349 4.660 -0.000 0.000 0.328 217 W C 2.067 178.613 176.519 0.045 0.000 1.241 217 W CA 1.868 59.239 57.345 0.044 0.000 1.221 217 W CB -0.156 29.321 29.460 0.027 0.000 1.175 217 W HN 0.244 nan 8.180 nan 0.000 0.457 218 R N 0.737 121.228 120.500 -0.015 0.000 2.112 218 R HA -0.266 4.074 4.340 -0.000 0.000 0.242 218 R C 1.889 178.083 176.300 -0.177 0.000 1.137 218 R CA 2.629 58.634 56.100 -0.158 0.000 0.944 218 R CB -0.743 29.535 30.300 -0.036 0.000 0.857 218 R HN 0.101 nan 8.270 nan 0.000 0.435 219 E N 0.870 121.018 120.200 -0.087 0.000 2.058 219 E HA -0.180 4.170 4.350 -0.000 0.000 0.194 219 E C 1.973 178.512 176.600 -0.101 0.000 0.997 219 E CA 1.144 57.498 56.400 -0.077 0.000 0.801 219 E CB -0.334 29.348 29.700 -0.031 0.000 0.746 219 E HN 0.235 nan 8.360 nan 0.000 0.450 220 L N 0.346 121.515 121.223 -0.090 0.000 2.042 220 L HA -0.150 4.190 4.340 -0.000 0.000 0.210 220 L C 2.233 179.014 176.870 -0.147 0.000 1.076 220 L CA 1.356 56.170 54.840 -0.044 0.000 0.749 220 L CB -0.896 41.166 42.059 0.005 0.000 0.893 220 L HN 0.109 nan 8.230 nan 0.000 0.432 221 V N -0.263 119.410 119.914 -0.402 0.000 2.407 221 V HA -0.250 3.870 4.120 -0.000 0.000 0.248 221 V C 2.406 178.367 176.094 -0.222 0.000 1.055 221 V CA 1.443 63.491 62.300 -0.420 0.000 1.049 221 V CB -0.485 30.961 31.823 -0.628 0.000 0.662 221 V HN 0.479 nan 8.190 nan 0.000 0.455 222 E N -0.157 119.925 120.200 -0.197 0.000 2.150 222 E HA -0.239 4.111 4.350 -0.000 0.000 0.193 222 E C 2.222 178.742 176.600 -0.133 0.000 0.985 222 E CA 1.202 57.517 56.400 -0.142 0.000 0.814 222 E CB -0.047 29.580 29.700 -0.122 0.000 0.752 222 E HN 0.511 nan 8.360 nan 0.000 0.466 223 E N 0.397 120.503 120.200 -0.157 0.000 2.122 223 E HA -0.096 4.254 4.350 -0.000 0.000 0.190 223 E C 1.267 177.677 176.600 -0.316 0.000 0.977 223 E CA 1.308 57.562 56.400 -0.243 0.000 0.820 223 E CB 0.031 29.549 29.700 -0.302 0.000 0.770 223 E HN 0.366 nan 8.360 nan 0.000 0.462 224 H N -1.368 117.651 119.070 -0.086 0.000 2.654 224 H HA 0.358 4.914 4.556 -0.000 0.000 0.264 224 H C 0.177 175.463 175.328 -0.071 0.000 0.954 224 H CA 0.408 56.416 56.048 -0.067 0.000 1.199 224 H CB 0.723 30.450 29.762 -0.058 0.000 1.446 224 H HN -0.016 nan 8.280 nan 0.000 0.516 225 L N 2.481 123.704 121.223 0.000 0.000 2.960 225 L HA 0.285 4.625 4.340 -0.000 0.000 0.274 225 L C -2.471 174.367 176.870 -0.054 0.000 1.327 225 L CA -1.639 53.184 54.840 -0.029 0.000 0.860 225 L CB 0.640 42.664 42.059 -0.059 0.000 1.239 225 L HN -0.072 nan 8.230 nan 0.000 0.551 226 P HA -0.010 nan 4.420 nan 0.000 0.258 226 P C 0.997 178.272 177.300 -0.043 0.000 1.187 226 P CA 1.335 64.403 63.100 -0.054 0.000 0.767 226 P CB 0.943 32.614 31.700 -0.049 0.000 0.770 227 G N 2.450 111.221 108.800 -0.049 0.000 2.176 227 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.232 227 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.232 227 G C -0.066 174.813 174.900 -0.035 0.000 0.986 227 G CA -0.349 44.729 45.100 -0.038 0.000 0.643 227 G HN 0.585 nan 8.290 nan 0.000 0.522 228 Q N -0.071 119.702 119.800 -0.044 0.000 2.274 228 Q HA 0.467 4.807 4.340 -0.000 0.000 0.260 228 Q C -0.065 175.902 176.000 -0.055 0.000 0.974 228 Q CA -0.695 55.087 55.803 -0.034 0.000 0.876 228 Q CB 1.379 30.102 28.738 -0.024 0.000 1.297 228 Q HN 0.347 nan 8.270 nan 0.000 0.446 229 N N 1.003 119.682 118.700 -0.034 0.000 2.497 229 N HA -0.070 4.670 4.740 -0.000 0.000 0.268 229 N C 0.997 176.477 175.510 -0.049 0.000 1.171 229 N CA 0.005 53.020 53.050 -0.058 0.000 0.948 229 N CB 0.671 39.148 38.487 -0.017 0.000 1.069 229 N HN 0.557 nan 8.380 nan 0.000 0.460 230 Q N 2.514 122.216 119.800 -0.164 0.000 2.439 230 Q HA -0.197 4.143 4.340 -0.000 0.000 0.211 230 Q C 0.210 176.399 176.000 0.314 0.000 0.978 230 Q CA 1.394 57.158 55.803 -0.065 0.000 0.897 230 Q CB -0.109 28.481 28.738 -0.247 0.000 0.956 230 Q HN 0.783 nan 8.270 nan 0.000 0.483 231 Y N 0.094 120.519 120.300 0.207 0.000 2.467 231 Y HA 0.241 4.791 4.550 -0.000 0.000 0.250 231 Y C 0.817 176.791 175.900 0.124 0.000 1.155 231 Y CA -0.434 57.772 58.100 0.176 0.000 1.249 231 Y CB 0.806 39.324 38.460 0.097 0.000 1.146 231 Y HN 0.206 nan 8.280 nan 0.000 0.524 232 E N 0.094 120.437 120.200 0.238 0.000 2.501 232 E HA 0.053 4.402 4.350 -0.000 0.000 0.201 232 E C 1.374 178.065 176.600 0.153 0.000 1.016 232 E CA -0.024 56.468 56.400 0.154 0.000 0.920 232 E CB 0.438 30.195 29.700 0.095 0.000 1.023 232 E HN 0.399 nan 8.360 nan 0.000 0.474 233 I N 1.087 121.795 120.570 0.230 0.000 2.286 233 I HA -0.246 3.924 4.170 -0.000 0.000 0.248 233 I C 2.278 178.504 176.117 0.181 0.000 1.115 233 I CA 1.205 62.643 61.300 0.231 0.000 1.392 233 I CB -0.823 37.419 38.000 0.404 0.000 1.065 233 I HN 0.287 nan 8.210 nan 0.000 0.418 234 L N 0.192 121.513 121.223 0.163 0.000 1.976 234 L HA -0.212 4.128 4.340 -0.000 0.000 0.209 234 L C 2.977 179.884 176.870 0.062 0.000 1.071 234 L CA 1.419 56.309 54.840 0.083 0.000 0.746 234 L CB -0.306 41.780 42.059 0.044 0.000 0.890 234 L HN 0.155 nan 8.230 nan 0.000 0.432 235 R N -0.004 120.531 120.500 0.059 0.000 2.094 235 R HA -0.244 4.096 4.340 -0.000 0.000 0.239 235 R C 2.316 178.645 176.300 0.049 0.000 1.137 235 R CA 2.082 58.208 56.100 0.043 0.000 0.943 235 R CB -0.811 29.513 30.300 0.039 0.000 0.850 235 R HN 0.415 nan 8.270 nan 0.000 0.433 236 R N 0.329 120.865 120.500 0.059 0.000 2.073 236 R HA -0.083 4.257 4.340 -0.000 0.000 0.234 236 R C 1.253 177.585 176.300 0.053 0.000 1.134 236 R CA 1.892 58.024 56.100 0.053 0.000 0.952 236 R CB -0.099 30.234 30.300 0.055 0.000 0.850 236 R HN 0.211 nan 8.270 nan 0.000 0.433 237 N N -0.411 118.327 118.700 0.063 0.000 2.325 237 N HA 0.030 4.770 4.740 -0.000 0.000 0.182 237 N C 1.074 176.615 175.510 0.052 0.000 1.088 237 N CA 0.513 53.598 53.050 0.058 0.000 0.879 237 N CB 0.609 39.136 38.487 0.067 0.000 0.983 237 N HN 0.256 nan 8.380 nan 0.000 0.471 238 I N 0.304 120.902 120.570 0.047 0.000 3.818 238 I HA 0.145 4.315 4.170 -0.000 0.000 0.242 238 I C 2.137 178.277 176.117 0.039 0.000 1.111 238 I CA -0.033 61.289 61.300 0.036 0.000 1.576 238 I CB -0.974 37.035 38.000 0.014 0.000 1.572 238 I HN -0.161 nan 8.210 nan 0.000 0.450 239 I N 1.937 122.524 120.570 0.029 0.000 2.068 239 I HA -0.348 3.822 4.170 -0.000 0.000 0.238 239 I C 1.984 178.134 176.117 0.055 0.000 1.046 239 I CA 1.912 63.231 61.300 0.033 0.000 1.306 239 I CB -0.520 37.490 38.000 0.017 0.000 1.023 239 I HN 0.263 nan 8.210 nan 0.000 0.399 240 D N 0.492 120.921 120.400 0.048 0.000 2.311 240 D HA -0.130 4.510 4.640 -0.000 0.000 0.212 240 D C 2.164 178.498 176.300 0.057 0.000 0.972 240 D CA 0.837 54.867 54.000 0.051 0.000 0.887 240 D CB -0.210 40.615 40.800 0.042 0.000 0.915 240 D HN 0.364 nan 8.370 nan 0.000 0.497 241 R N 0.211 120.747 120.500 0.062 0.000 2.276 241 R HA 0.037 4.377 4.340 -0.000 0.000 0.196 241 R C 1.361 177.712 176.300 0.086 0.000 0.961 241 R CA 0.388 56.527 56.100 0.064 0.000 1.024 241 R CB 0.519 30.855 30.300 0.059 0.000 0.940 241 R HN 0.190 nan 8.270 nan 0.000 0.480 242 V N -3.913 116.070 119.914 0.116 0.000 2.991 242 V HA 0.446 4.566 4.120 -0.000 0.000 0.355 242 V C 1.489 177.705 176.094 0.203 0.000 1.384 242 V CA 0.131 62.541 62.300 0.182 0.000 1.171 242 V CB 0.496 32.497 31.823 0.297 0.000 1.190 242 V HN 0.005 nan 8.190 nan 0.000 0.540 243 A N 1.130 124.028 122.820 0.130 0.000 1.865 243 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 243 A C 1.702 179.346 177.584 0.100 0.000 1.191 243 A CA 2.366 54.474 52.037 0.118 0.000 0.623 243 A CB -0.618 18.430 19.000 0.081 0.000 0.826 243 A HN 0.557 nan 8.150 nan 0.000 0.444 244 D N 0.331 120.768 120.400 0.061 0.000 2.392 244 D HA -0.032 4.608 4.640 -0.000 0.000 0.228 244 D C 0.204 176.495 176.300 -0.014 0.000 1.003 244 D CA 0.708 54.725 54.000 0.028 0.000 0.917 244 D CB -0.126 40.684 40.800 0.016 0.000 0.890 244 D HN 0.472 nan 8.370 nan 0.000 0.532 245 D N -0.992 119.386 120.400 -0.036 0.000 2.433 245 D HA 0.038 4.678 4.640 -0.000 0.000 0.211 245 D C -0.211 175.772 176.300 -0.529 0.000 1.114 245 D CA 0.018 53.859 54.000 -0.265 0.000 0.837 245 D CB 0.720 41.314 40.800 -0.343 0.000 0.984 245 D HN 0.198 nan 8.370 nan 0.000 0.505 246 Y N 0.193 120.519 120.300 0.042 0.000 2.544 246 Y HA 0.195 4.745 4.550 -0.000 0.000 0.342 246 Y C 0.758 176.672 175.900 0.024 0.000 1.062 246 Y CA -0.995 57.129 58.100 0.039 0.000 1.023 246 Y CB 1.852 40.346 38.460 0.055 0.000 1.308 246 Y HN -0.342 nan 8.280 nan 0.000 0.457 247 D N 1.291 121.762 120.400 0.118 0.000 2.262 247 D HA 0.073 4.713 4.640 -0.000 0.000 0.212 247 D C -0.242 176.014 176.300 -0.074 0.000 0.964 247 D CA 1.203 55.164 54.000 -0.066 0.000 0.875 247 D CB 0.656 41.251 40.800 -0.342 0.000 0.996 247 D HN 0.266 nan 8.370 nan 0.000 0.497 248 F N 0.232 120.218 119.950 0.060 0.000 2.563 248 F HA 0.526 5.053 4.527 -0.000 0.000 0.316 248 F C -0.155 175.554 175.800 -0.153 0.000 1.076 248 F CA -1.080 56.854 58.000 -0.109 0.000 0.921 248 F CB 2.522 41.404 39.000 -0.196 0.000 1.209 248 F HN -0.412 nan 8.300 nan 0.000 0.462 249 I N 3.335 123.830 120.570 -0.124 0.000 2.531 249 I HA 0.231 4.401 4.170 -0.000 0.000 0.283 249 I C -1.208 174.748 176.117 -0.270 0.000 1.083 249 I CA -0.328 60.879 61.300 -0.155 0.000 1.071 249 I CB 1.366 39.301 38.000 -0.107 0.000 1.210 249 I HN 0.381 nan 8.210 nan 0.000 0.450 250 F N 6.188 126.122 119.950 -0.028 0.000 2.375 250 F HA 0.533 5.060 4.527 -0.000 0.000 0.333 250 F C 0.383 176.145 175.800 -0.064 0.000 1.104 250 F CA -0.430 57.541 58.000 -0.049 0.000 1.149 250 F CB 1.117 40.083 39.000 -0.056 0.000 1.190 250 F HN 0.159 nan 8.300 nan 0.000 0.533 251 I N 2.652 123.285 120.570 0.106 0.000 2.418 251 I HA 0.234 4.404 4.170 -0.000 0.000 0.287 251 I C -1.034 175.015 176.117 -0.114 0.000 1.008 251 I CA -0.705 60.608 61.300 0.022 0.000 1.104 251 I CB 1.506 39.578 38.000 0.120 0.000 1.264 251 I HN 0.429 nan 8.210 nan 0.000 0.438 252 D N 4.897 125.239 120.400 -0.097 0.000 2.280 252 D HA 0.439 5.079 4.640 -0.000 0.000 0.236 252 D C -0.568 175.670 176.300 -0.104 0.000 1.082 252 D CA 0.101 54.020 54.000 -0.134 0.000 0.834 252 D CB 2.165 42.919 40.800 -0.077 0.000 1.100 252 D HN 0.380 nan 8.370 nan 0.000 0.486 253 T N 0.625 115.100 114.554 -0.132 0.000 2.912 253 T HA 0.551 4.901 4.350 -0.000 0.000 0.299 253 T C 0.278 175.013 174.700 0.058 0.000 1.052 253 T CA -0.749 61.358 62.100 0.012 0.000 0.996 253 T CB 1.919 70.868 68.868 0.136 0.000 1.070 253 T HN 0.315 nan 8.240 nan 0.000 0.465 254 G N 2.510 111.384 108.800 0.122 0.000 2.527 254 G HA2 0.376 4.336 3.960 -0.000 0.000 0.248 254 G HA3 0.376 4.336 3.960 -0.000 0.000 0.248 254 G C -1.772 173.265 174.900 0.228 0.000 1.231 254 G CA -1.102 44.135 45.100 0.227 0.000 0.838 254 G HN 0.414 nan 8.290 nan 0.000 0.570 255 P HA -0.149 nan 4.420 nan 0.000 0.213 255 P C 1.781 179.234 177.300 0.256 0.000 1.170 255 P CA 1.714 65.032 63.100 0.363 0.000 0.893 255 P CB 0.002 31.890 31.700 0.314 0.000 0.784 256 H N -0.538 118.572 119.070 0.067 0.000 2.289 256 H HA -0.098 4.458 4.556 -0.000 0.000 0.296 256 H C 1.154 176.478 175.328 -0.008 0.000 1.091 256 H CA 0.747 56.807 56.048 0.021 0.000 1.274 256 H CB -1.703 28.069 29.762 0.016 0.000 1.364 256 H HN 0.019 nan 8.280 nan 0.000 0.490 257 L N 1.609 122.377 121.223 -0.759 0.000 2.535 257 L HA -0.145 4.195 4.340 -0.000 0.000 0.301 257 L C 0.968 177.681 176.870 -0.262 0.000 1.275 257 L CA 1.270 55.784 54.840 -0.542 0.000 0.843 257 L CB 0.369 42.134 42.059 -0.491 0.000 1.094 257 L HN 0.495 nan 8.230 nan 0.000 0.532 258 D N 0.746 120.982 120.400 -0.273 0.000 2.829 258 D HA 0.062 4.701 4.640 -0.000 0.000 0.250 258 D C -1.240 174.914 176.300 -0.242 0.000 1.304 258 D CA 0.338 54.212 54.000 -0.211 0.000 1.197 258 D CB -0.041 40.660 40.800 -0.165 0.000 1.501 258 D HN 0.357 nan 8.370 nan 0.000 0.424 259 P HA -0.118 nan 4.420 nan 0.000 0.216 259 P C 1.648 178.791 177.300 -0.262 0.000 1.150 259 P CA 1.166 64.081 63.100 -0.308 0.000 0.837 259 P CB -0.289 31.092 31.700 -0.533 0.000 0.786 260 F N -0.503 119.205 119.950 -0.403 0.000 2.234 260 F HA -0.046 4.481 4.527 -0.000 0.000 0.296 260 F C 2.603 178.315 175.800 -0.146 0.000 1.089 260 F CA -0.192 57.624 58.000 -0.307 0.000 1.343 260 F CB -0.435 38.411 39.000 -0.256 0.000 1.040 260 F HN -0.171 nan 8.300 nan 0.000 0.498 261 L N 0.966 122.223 121.223 0.057 0.000 2.083 261 L HA -0.177 4.163 4.340 -0.000 0.000 0.209 261 L C 2.007 178.795 176.870 -0.137 0.000 1.083 261 L CA 1.729 56.606 54.840 0.062 0.000 0.752 261 L CB -0.740 41.324 42.059 0.009 0.000 0.899 261 L HN 0.217 nan 8.230 nan 0.000 0.433 262 L N -0.026 121.059 121.223 -0.231 0.000 2.027 262 L HA -0.225 4.115 4.340 -0.000 0.000 0.206 262 L C 2.473 179.194 176.870 -0.248 0.000 1.074 262 L CA 1.531 56.137 54.840 -0.390 0.000 0.745 262 L CB -0.744 40.829 42.059 -0.811 0.000 0.898 262 L HN 0.353 nan 8.230 nan 0.000 0.433 263 N N -0.043 118.604 118.700 -0.088 0.000 2.104 263 N HA -0.160 4.580 4.740 -0.000 0.000 0.190 263 N C 1.827 177.316 175.510 -0.034 0.000 1.024 263 N CA 1.429 54.497 53.050 0.030 0.000 0.853 263 N CB -0.217 38.327 38.487 0.095 0.000 1.008 263 N HN 0.417 nan 8.380 nan 0.000 0.424 264 G N 1.590 110.362 108.800 -0.048 0.000 2.418 264 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.217 264 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.217 264 G C 1.570 176.238 174.900 -0.387 0.000 1.158 264 G CA 0.226 45.301 45.100 -0.042 0.000 0.771 264 G HN 0.173 nan 8.290 nan 0.000 0.545 265 L N 0.516 121.394 121.223 -0.575 0.000 2.362 265 L HA 0.057 4.397 4.340 -0.000 0.000 0.219 265 L C 3.096 179.790 176.870 -0.294 0.000 1.134 265 L CA 0.670 55.165 54.840 -0.575 0.000 0.807 265 L CB -0.133 41.625 42.059 -0.502 0.000 0.927 265 L HN 0.345 nan 8.230 nan 0.000 0.447 266 A N -0.609 122.097 122.820 -0.190 0.000 2.095 266 A HA 0.238 4.558 4.320 -0.000 0.000 0.212 266 A C 2.279 179.825 177.584 -0.063 0.000 1.162 266 A CA 0.984 52.966 52.037 -0.091 0.000 0.753 266 A CB -0.121 18.870 19.000 -0.015 0.000 0.840 266 A HN 0.310 nan 8.150 nan 0.000 0.468 267 A N -0.700 122.080 122.820 -0.067 0.000 2.169 267 A HA 0.411 4.731 4.320 -0.000 0.000 0.210 267 A C 1.083 178.624 177.584 -0.072 0.000 1.168 267 A CA 0.385 52.397 52.037 -0.043 0.000 0.813 267 A CB -0.064 18.928 19.000 -0.013 0.000 0.861 267 A HN 0.290 nan 8.150 nan 0.000 0.481 268 S N 0.924 116.564 115.700 -0.100 0.000 2.586 268 S HA 0.251 4.721 4.470 -0.000 0.000 0.274 268 S C 0.037 174.534 174.600 -0.172 0.000 1.281 268 S CA -0.553 57.571 58.200 -0.126 0.000 1.035 268 S CB 1.167 64.337 63.200 -0.051 0.000 0.962 268 S HN 0.414 nan 8.310 nan 0.000 0.512 269 D N 0.534 120.759 120.400 -0.291 0.000 2.202 269 D HA 0.063 4.703 4.640 -0.000 0.000 0.214 269 D C 0.435 176.585 176.300 -0.250 0.000 0.967 269 D CA 0.541 54.342 54.000 -0.331 0.000 0.871 269 D CB 0.191 40.600 40.800 -0.652 0.000 1.020 269 D HN 0.242 nan 8.370 nan 0.000 0.474 270 L N 1.306 122.327 121.223 -0.337 0.000 2.334 270 L HA 0.452 4.792 4.340 -0.000 0.000 0.272 270 L C -1.296 175.560 176.870 -0.024 0.000 1.020 270 L CA -0.584 54.193 54.840 -0.106 0.000 0.812 270 L CB 2.134 44.182 42.059 -0.018 0.000 1.264 270 L HN -0.077 nan 8.230 nan 0.000 0.439 271 L N 4.521 125.766 121.223 0.037 0.000 2.319 271 L HA 0.462 4.802 4.340 -0.000 0.000 0.281 271 L C -1.162 175.753 176.870 0.076 0.000 1.005 271 L CA -0.136 54.760 54.840 0.094 0.000 0.828 271 L CB 1.401 43.504 42.059 0.073 0.000 1.227 271 L HN 0.541 nan 8.230 nan 0.000 0.415 272 L N 4.805 126.091 121.223 0.104 0.000 2.275 272 L HA 0.572 4.912 4.340 -0.000 0.000 0.288 272 L C -0.489 176.380 176.870 -0.000 0.000 1.046 272 L CA -0.335 54.573 54.840 0.114 0.000 0.805 272 L CB 1.573 43.763 42.059 0.218 0.000 1.193 272 L HN 0.709 nan 8.230 nan 0.000 0.426 273 T N 1.848 116.326 114.554 -0.126 0.000 2.963 273 T HA 0.399 4.749 4.350 -0.000 0.000 0.328 273 T C -2.659 171.739 174.700 -0.503 0.000 1.048 273 T CA -1.679 60.248 62.100 -0.288 0.000 1.033 273 T CB 1.237 69.886 68.868 -0.365 0.000 1.010 273 T HN 0.287 nan 8.240 nan 0.000 0.469 274 P HA 0.304 nan 4.420 nan 0.000 0.277 274 P C -0.600 176.489 177.300 -0.352 0.000 1.240 274 P CA -0.233 62.201 63.100 -1.109 0.000 0.798 274 P CB 0.808 32.081 31.700 -0.711 0.000 0.979 275 T N 3.709 118.147 114.554 -0.193 0.000 2.756 275 T HA 0.363 4.713 4.350 -0.000 0.000 0.290 275 T C -2.413 172.305 174.700 0.031 0.000 0.985 275 T CA -1.535 60.581 62.100 0.027 0.000 0.955 275 T CB 0.456 69.350 68.868 0.044 0.000 0.930 275 T HN 0.255 nan 8.240 nan 0.000 0.451 276 P HA 0.108 nan 4.420 nan 0.000 0.266 276 P C -1.645 175.618 177.300 -0.062 0.000 1.215 276 P CA -1.304 61.845 63.100 0.081 0.000 0.763 276 P CB 0.500 32.297 31.700 0.161 0.000 0.806 277 P HA -0.140 nan 4.420 nan 0.000 0.214 277 P C 0.243 177.339 177.300 -0.339 0.000 1.162 277 P CA 1.180 64.147 63.100 -0.222 0.000 0.879 277 P CB -0.061 31.757 31.700 0.198 0.000 0.786 278 A N 0.513 123.285 122.820 -0.079 0.000 2.440 278 A HA 0.036 4.356 4.320 -0.000 0.000 0.251 278 A C 1.402 178.982 177.584 -0.007 0.000 1.089 278 A CA -0.205 51.807 52.037 -0.041 0.000 0.779 278 A CB -0.267 18.752 19.000 0.031 0.000 1.022 278 A HN 0.196 nan 8.150 nan 0.000 0.492 279 Q N 1.969 121.765 119.800 -0.007 0.000 2.482 279 Q HA -0.023 4.317 4.340 -0.000 0.000 0.209 279 Q C 1.337 177.400 176.000 0.104 0.000 0.961 279 Q CA 1.074 56.954 55.803 0.128 0.000 0.945 279 Q CB -0.255 28.520 28.738 0.061 0.000 1.012 279 Q HN 0.876 nan 8.270 nan 0.000 0.515 280 V N -1.342 118.610 119.914 0.065 0.000 2.809 280 V HA -0.116 4.004 4.120 -0.000 0.000 0.256 280 V C 0.747 176.884 176.094 0.072 0.000 1.080 280 V CA 1.781 64.111 62.300 0.050 0.000 1.102 280 V CB -0.311 31.532 31.823 0.034 0.000 0.705 280 V HN 0.418 nan 8.190 nan 0.000 0.475 281 D N -2.315 118.143 120.400 0.097 0.000 2.525 281 D HA 0.053 4.693 4.640 -0.000 0.000 0.231 281 D C 1.246 177.621 176.300 0.125 0.000 1.216 281 D CA -0.330 53.724 54.000 0.089 0.000 0.813 281 D CB -0.547 40.288 40.800 0.058 0.000 1.108 281 D HN 0.336 nan 8.370 nan 0.000 0.524 282 F N 1.203 121.154 119.950 0.001 0.000 2.367 282 F HA 0.085 4.612 4.527 -0.000 0.000 0.298 282 F C 1.787 177.627 175.800 0.067 0.000 1.094 282 F CA 1.099 59.091 58.000 -0.013 0.000 1.409 282 F CB -0.158 38.798 39.000 -0.074 0.000 1.064 282 F HN 0.094 nan 8.300 nan 0.000 0.528 283 H N -1.121 117.862 119.070 -0.145 0.000 2.495 283 H HA -0.054 4.502 4.556 -0.000 0.000 0.287 283 H C 2.011 177.239 175.328 -0.166 0.000 1.033 283 H CA 0.900 56.813 56.048 -0.225 0.000 1.307 283 H CB 0.370 30.083 29.762 -0.082 0.000 1.401 283 H HN 0.243 nan 8.280 nan 0.000 0.555 284 S N -0.681 115.017 115.700 -0.002 0.000 2.428 284 S HA -0.089 4.381 4.470 -0.000 0.000 0.230 284 S C 1.980 176.573 174.600 -0.011 0.000 1.014 284 S CA 1.197 59.396 58.200 -0.002 0.000 0.957 284 S CB 0.011 63.231 63.200 0.033 0.000 0.784 284 S HN 0.396 nan 8.310 nan 0.000 0.499 285 T N 2.482 116.987 114.554 -0.082 0.000 2.894 285 T HA 0.223 4.573 4.350 -0.000 0.000 0.258 285 T C 1.735 176.395 174.700 -0.068 0.000 1.043 285 T CA 0.461 62.514 62.100 -0.078 0.000 1.141 285 T CB -0.266 68.550 68.868 -0.086 0.000 0.873 285 T HN 0.212 nan 8.240 nan 0.000 0.449 286 L N 0.702 121.778 121.223 -0.245 0.000 2.079 286 L HA -0.101 4.239 4.340 -0.000 0.000 0.210 286 L C 2.548 179.340 176.870 -0.131 0.000 1.081 286 L CA 1.423 56.128 54.840 -0.225 0.000 0.752 286 L CB -0.391 41.431 42.059 -0.394 0.000 0.896 286 L HN 0.207 nan 8.230 nan 0.000 0.433 287 K N -1.375 118.932 120.400 -0.155 0.000 2.228 287 K HA -0.167 4.153 4.320 -0.000 0.000 0.202 287 K C 2.008 178.598 176.600 -0.017 0.000 1.051 287 K CA 0.913 57.129 56.287 -0.118 0.000 0.960 287 K CB -0.148 32.254 32.500 -0.165 0.000 0.743 287 K HN 0.157 nan 8.250 nan 0.000 0.458 288 Y N 2.156 122.402 120.300 -0.089 0.000 2.089 288 Y HA -0.218 4.332 4.550 -0.000 0.000 0.282 288 Y C 1.789 177.667 175.900 -0.036 0.000 1.139 288 Y CA 1.491 59.564 58.100 -0.046 0.000 1.123 288 Y CB -0.380 38.064 38.460 -0.027 0.000 0.980 288 Y HN -0.111 nan 8.280 nan 0.000 0.493 289 L N -0.619 120.775 121.223 0.285 0.000 2.270 289 L HA -0.286 4.054 4.340 -0.000 0.000 0.217 289 L C 2.117 179.000 176.870 0.023 0.000 1.107 289 L CA 1.797 56.736 54.840 0.165 0.000 0.772 289 L CB -1.025 41.121 42.059 0.146 0.000 0.902 289 L HN 0.303 nan 8.230 nan 0.000 0.439 290 T N -1.485 113.059 114.554 -0.018 0.000 2.985 290 T HA -0.045 4.305 4.350 -0.000 0.000 0.266 290 T C 2.011 176.660 174.700 -0.084 0.000 1.076 290 T CA 0.641 62.711 62.100 -0.050 0.000 1.135 290 T CB 0.004 68.833 68.868 -0.064 0.000 0.890 290 T HN 0.107 nan 8.240 nan 0.000 0.480 291 R N 0.817 121.236 120.500 -0.135 0.000 2.140 291 R HA 0.321 4.661 4.340 -0.000 0.000 0.213 291 R C 2.245 178.431 176.300 -0.189 0.000 1.059 291 R CA 0.278 56.275 56.100 -0.173 0.000 1.000 291 R CB -1.109 29.049 30.300 -0.236 0.000 0.910 291 R HN 0.373 nan 8.270 nan 0.000 0.455 292 L N 1.719 122.816 121.223 -0.210 0.000 1.991 292 L HA -0.239 4.101 4.340 -0.000 0.000 0.221 292 L C -0.481 176.311 176.870 -0.130 0.000 1.079 292 L CA 2.246 56.980 54.840 -0.178 0.000 0.778 292 L CB -1.722 40.275 42.059 -0.105 0.000 0.893 292 L HN 0.174 nan 8.230 nan 0.000 0.437 293 P HA -0.265 nan 4.420 nan 0.000 0.216 293 P C 1.316 178.568 177.300 -0.080 0.000 1.154 293 P CA 1.876 64.932 63.100 -0.074 0.000 0.865 293 P CB -0.134 31.535 31.700 -0.052 0.000 0.789 294 E N -1.007 119.141 120.200 -0.086 0.000 2.204 294 E HA -0.147 4.203 4.350 -0.000 0.000 0.195 294 E C 1.916 178.457 176.600 -0.098 0.000 0.990 294 E CA 0.993 57.345 56.400 -0.081 0.000 0.821 294 E CB -0.217 29.434 29.700 -0.081 0.000 0.750 294 E HN 0.052 nan 8.360 nan 0.000 0.477 295 M N 0.164 119.686 119.600 -0.131 0.000 2.200 295 M HA -0.057 4.423 4.480 -0.000 0.000 0.265 295 M C 2.293 178.497 176.300 -0.160 0.000 1.066 295 M CA 0.960 56.161 55.300 -0.164 0.000 1.127 295 M CB -0.565 31.912 32.600 -0.206 0.000 1.379 295 M HN 0.216 nan 8.290 nan 0.000 0.420 296 L N -0.584 120.559 121.223 -0.134 0.000 2.240 296 L HA -0.129 4.211 4.340 -0.000 0.000 0.211 296 L C 2.293 179.117 176.870 -0.076 0.000 1.106 296 L CA 0.797 55.569 54.840 -0.114 0.000 0.793 296 L CB -0.458 41.542 42.059 -0.098 0.000 0.927 296 L HN 0.361 nan 8.230 nan 0.000 0.446 297 E N -0.112 120.048 120.200 -0.066 0.000 2.347 297 E HA -0.200 4.150 4.350 -0.000 0.000 0.196 297 E C 2.086 178.671 176.600 -0.025 0.000 1.008 297 E CA 0.555 56.932 56.400 -0.039 0.000 0.852 297 E CB 0.226 29.904 29.700 -0.038 0.000 0.783 297 E HN 0.499 nan 8.360 nan 0.000 0.505 298 Q N -0.100 119.673 119.800 -0.045 0.000 2.163 298 Q HA -0.023 4.317 4.340 -0.000 0.000 0.198 298 Q C 2.241 178.264 176.000 0.038 0.000 0.954 298 Q CA 0.502 56.297 55.803 -0.013 0.000 0.851 298 Q CB 0.216 28.915 28.738 -0.065 0.000 0.928 298 Q HN 0.351 nan 8.270 nan 0.000 0.459 299 L N 0.975 122.183 121.223 -0.025 0.000 2.017 299 L HA -0.229 4.111 4.340 -0.000 0.000 0.208 299 L C 2.302 179.228 176.870 0.093 0.000 1.073 299 L CA 1.626 56.495 54.840 0.048 0.000 0.745 299 L CB -0.472 41.563 42.059 -0.040 0.000 0.894 299 L HN 0.335 nan 8.230 nan 0.000 0.432 300 E N -0.245 119.976 120.200 0.036 0.000 2.338 300 E HA -0.260 4.090 4.350 -0.000 0.000 0.197 300 E C 1.724 178.349 176.600 0.041 0.000 1.007 300 E CA 0.932 57.351 56.400 0.032 0.000 0.849 300 E CB -0.255 29.450 29.700 0.008 0.000 0.774 300 E HN 0.529 nan 8.360 nan 0.000 0.506 301 E N 0.750 120.983 120.200 0.055 0.000 2.268 301 E HA -0.112 4.238 4.350 -0.000 0.000 0.195 301 E C 1.261 177.895 176.600 0.056 0.000 0.995 301 E CA 0.634 57.064 56.400 0.050 0.000 0.836 301 E CB 0.247 29.981 29.700 0.057 0.000 0.763 301 E HN 0.268 nan 8.360 nan 0.000 0.491 302 E N -0.664 119.589 120.200 0.088 0.000 2.444 302 E HA 0.067 4.417 4.350 -0.000 0.000 0.191 302 E C 0.537 177.158 176.600 0.035 0.000 1.041 302 E CA 0.395 56.825 56.400 0.050 0.000 0.883 302 E CB 0.954 30.684 29.700 0.049 0.000 1.024 302 E HN 0.326 nan 8.360 nan 0.000 0.470 303 G N 1.408 110.231 108.800 0.039 0.000 2.246 303 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.273 303 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.273 303 G C 0.141 175.062 174.900 0.034 0.000 1.055 303 G CA 0.329 45.445 45.100 0.026 0.000 0.851 303 G HN 0.148 nan 8.290 nan 0.000 0.500 304 V N 0.451 120.398 119.914 0.055 0.000 2.326 304 V HA 0.366 4.486 4.120 -0.000 0.000 0.281 304 V C 0.558 176.674 176.094 0.036 0.000 1.015 304 V CA -0.709 61.627 62.300 0.060 0.000 0.823 304 V CB 1.687 33.578 31.823 0.115 0.000 1.009 304 V HN 0.508 nan 8.190 nan 0.000 0.436 305 E N 8.079 128.291 120.200 0.019 0.000 2.220 305 E HA 0.173 4.523 4.350 -0.000 0.000 0.272 305 E C -2.025 174.571 176.600 -0.007 0.000 1.099 305 E CA -1.370 55.032 56.400 0.004 0.000 0.907 305 E CB 0.893 30.594 29.700 0.002 0.000 1.022 305 E HN 0.477 nan 8.360 nan 0.000 0.428 306 P HA -0.015 nan 4.420 nan 0.000 0.268 306 P C -0.209 177.061 177.300 -0.049 0.000 1.205 306 P CA 0.075 63.145 63.100 -0.050 0.000 0.771 306 P CB 0.876 32.531 31.700 -0.074 0.000 0.858 307 R N 1.165 121.628 120.500 -0.061 0.000 2.240 307 R HA 0.130 4.470 4.340 -0.000 0.000 0.203 307 R C 0.757 177.018 176.300 -0.066 0.000 1.011 307 R CA -0.078 55.988 56.100 -0.056 0.000 1.007 307 R CB -0.257 30.006 30.300 -0.062 0.000 0.911 307 R HN 0.487 nan 8.270 nan 0.000 0.468 308 L N 2.184 123.356 121.223 -0.084 0.000 2.737 308 L HA -0.124 4.216 4.340 -0.000 0.000 0.279 308 L C 1.170 178.016 176.870 -0.040 0.000 1.200 308 L CA 0.352 55.147 54.840 -0.075 0.000 0.952 308 L CB 0.331 42.339 42.059 -0.084 0.000 1.240 308 L HN 0.231 nan 8.230 nan 0.000 0.486 309 S N 0.912 116.599 115.700 -0.021 0.000 2.604 309 S HA 0.511 4.981 4.470 -0.000 0.000 0.235 309 S C 0.288 174.907 174.600 0.030 0.000 1.043 309 S CA 0.134 58.339 58.200 0.009 0.000 0.997 309 S CB 0.927 64.143 63.200 0.026 0.000 0.956 309 S HN 0.667 nan 8.310 nan 0.000 0.535 310 A N 1.226 124.068 122.820 0.037 0.000 2.602 310 A HA 0.876 5.196 4.320 -0.000 0.000 0.290 310 A C -0.945 176.668 177.584 0.047 0.000 1.114 310 A CA -0.342 51.731 52.037 0.061 0.000 0.683 310 A CB 1.324 20.391 19.000 0.111 0.000 1.281 310 A HN 1.035 nan 8.150 nan 0.000 0.416 311 S N 0.041 115.774 115.700 0.055 0.000 2.543 311 S HA 0.755 5.225 4.470 -0.000 0.000 0.271 311 S C -1.314 173.311 174.600 0.041 0.000 1.148 311 S CA -0.582 57.636 58.200 0.029 0.000 0.914 311 S CB 1.328 64.524 63.200 -0.008 0.000 1.096 311 S HN 0.786 nan 8.310 nan 0.000 0.471 312 I N 1.882 122.472 120.570 0.033 0.000 2.499 312 I HA 0.672 4.842 4.170 -0.000 0.000 0.288 312 I C 0.356 176.494 176.117 0.035 0.000 1.048 312 I CA -0.352 60.994 61.300 0.076 0.000 1.062 312 I CB 1.436 39.511 38.000 0.126 0.000 1.238 312 I HN 1.051 nan 8.210 nan 0.000 0.426 313 G N 6.147 114.968 108.800 0.036 0.000 2.566 313 G HA2 0.756 4.716 3.960 -0.000 0.000 0.311 313 G HA3 0.756 4.716 3.960 -0.000 0.000 0.311 313 G C -1.439 173.729 174.900 0.447 0.000 1.322 313 G CA -0.413 44.659 45.100 -0.048 0.000 0.969 313 G HN 0.429 nan 8.290 nan 0.000 0.490 314 F N 0.504 120.683 119.950 0.381 0.000 2.578 314 F HA 0.666 5.193 4.527 -0.000 0.000 0.311 314 F C -0.222 175.742 175.800 0.274 0.000 1.094 314 F CA -2.020 56.190 58.000 0.350 0.000 0.923 314 F CB 1.668 40.926 39.000 0.430 0.000 1.230 314 F HN 0.206 nan 8.300 nan 0.000 0.450 315 M N 3.339 123.154 119.600 0.359 0.000 2.292 315 M HA 0.205 4.685 4.480 -0.000 0.000 0.342 315 M C -0.078 176.374 176.300 0.253 0.000 1.538 315 M CA 0.314 55.765 55.300 0.252 0.000 1.163 315 M CB 0.243 33.045 32.600 0.337 0.000 1.823 315 M HN 0.755 nan 8.290 nan 0.000 0.462 316 S N 2.245 118.046 115.700 0.169 0.000 2.614 316 S HA 0.558 5.028 4.470 -0.000 0.000 0.265 316 S C 0.801 175.470 174.600 0.115 0.000 1.303 316 S CA -0.598 57.686 58.200 0.141 0.000 1.000 316 S CB 0.897 64.154 63.200 0.095 0.000 0.935 316 S HN 0.705 nan 8.310 nan 0.000 0.551 322 R N 1.095 121.610 120.500 0.024 0.000 2.189 322 R HA -0.042 4.298 4.340 -0.000 0.000 0.218 322 R C 0.560 176.880 176.300 0.034 0.000 1.074 322 R CA 1.816 57.930 56.100 0.023 0.000 0.991 322 R CB 0.003 30.309 30.300 0.010 0.000 0.883 322 R HN 0.365 nan 8.270 nan 0.000 0.457 323 D N -1.710 118.714 120.400 0.041 0.000 2.392 323 D HA -0.117 4.523 4.640 -0.000 0.000 0.206 323 D C 1.687 178.003 176.300 0.026 0.000 1.046 323 D CA 0.124 54.137 54.000 0.023 0.000 0.865 323 D CB -0.435 40.368 40.800 0.005 0.000 0.969 323 D HN 0.118 nan 8.370 nan 0.000 0.509 324 H N 1.594 120.638 119.070 -0.043 0.000 2.457 324 H HA -0.072 4.484 4.556 -0.000 0.000 0.297 324 H C 0.989 176.291 175.328 -0.044 0.000 1.092 324 H CA 1.239 57.249 56.048 -0.064 0.000 1.309 324 H CB 0.270 30.012 29.762 -0.034 0.000 1.382 324 H HN 0.105 nan 8.280 nan 0.000 0.535 325 E N -0.046 120.270 120.200 0.193 0.000 2.409 325 E HA -0.063 4.287 4.350 -0.000 0.000 0.198 325 E C 1.763 178.391 176.600 0.046 0.000 1.024 325 E CA 0.731 57.255 56.400 0.206 0.000 0.861 325 E CB -0.027 29.751 29.700 0.129 0.000 0.788 325 E HN 0.548 nan 8.360 nan 0.000 0.521 326 T N 0.540 115.050 114.554 -0.072 0.000 2.942 326 T HA -0.099 4.251 4.350 -0.000 0.000 0.265 326 T C 1.951 176.505 174.700 -0.245 0.000 1.062 326 T CA 1.219 63.253 62.100 -0.110 0.000 1.139 326 T CB -0.104 68.710 68.868 -0.089 0.000 0.883 326 T HN 0.252 nan 8.240 nan 0.000 0.468 327 S N 0.976 116.367 115.700 -0.514 0.000 2.595 327 S HA -0.108 4.362 4.470 -0.000 0.000 0.235 327 S C 1.456 175.557 174.600 -0.832 0.000 0.974 327 S CA 0.586 58.233 58.200 -0.922 0.000 0.942 327 S CB -0.480 61.835 63.200 -1.475 0.000 0.766 327 S HN 0.585 nan 8.310 nan 0.000 0.536 328 H N 0.373 119.283 119.070 -0.268 0.000 2.481 328 H HA 0.319 4.875 4.556 -0.000 0.000 0.291 328 H C 2.218 177.490 175.328 -0.093 0.000 1.009 328 H CA 0.873 56.826 56.048 -0.159 0.000 1.282 328 H CB -0.243 29.459 29.762 -0.099 0.000 1.457 328 H HN 0.417 nan 8.280 nan 0.000 0.525 329 S N 1.434 117.153 115.700 0.032 0.000 2.344 329 S HA -0.070 4.400 4.470 -0.000 0.000 0.217 329 S C 2.189 176.790 174.600 0.002 0.000 1.033 329 S CA 0.902 59.114 58.200 0.019 0.000 1.017 329 S CB -0.451 62.756 63.200 0.012 0.000 0.941 329 S HN 0.194 nan 8.310 nan 0.000 0.430 330 L N 1.089 122.306 121.223 -0.010 0.000 2.622 330 L HA 0.082 4.422 4.340 -0.000 0.000 0.233 330 L C 2.244 179.116 176.870 0.003 0.000 1.156 330 L CA 0.377 55.220 54.840 0.005 0.000 0.866 330 L CB -0.509 41.562 42.059 0.020 0.000 0.980 330 L HN 0.312 nan 8.230 nan 0.000 0.448 331 A N -0.086 122.717 122.820 -0.029 0.000 2.030 331 A HA -0.002 4.318 4.320 -0.000 0.000 0.215 331 A C 2.208 179.721 177.584 -0.119 0.000 1.164 331 A CA 0.234 52.222 52.037 -0.082 0.000 0.697 331 A CB -0.108 18.811 19.000 -0.134 0.000 0.827 331 A HN 0.284 nan 8.150 nan 0.000 0.457 332 R N 0.335 120.811 120.500 -0.040 0.000 2.339 332 R HA -0.039 4.301 4.340 -0.000 0.000 0.199 332 R C 0.328 176.635 176.300 0.012 0.000 1.018 332 R CA 1.053 57.149 56.100 -0.005 0.000 1.036 332 R CB -0.078 30.236 30.300 0.024 0.000 0.899 332 R HN 0.655 nan 8.270 nan 0.000 0.473 333 E N -0.103 120.097 120.200 -0.000 0.000 2.501 333 E HA 0.043 4.393 4.350 -0.000 0.000 0.201 333 E C 1.006 177.627 176.600 0.034 0.000 1.016 333 E CA -0.081 56.334 56.400 0.024 0.000 0.920 333 E CB 0.809 30.523 29.700 0.022 0.000 1.023 333 E HN 0.027 nan 8.360 nan 0.000 0.474 334 V N -0.309 119.607 119.914 0.003 0.000 3.263 334 V HA -0.003 4.117 4.120 -0.000 0.000 0.248 334 V C 1.032 177.308 176.094 0.303 0.000 1.145 334 V CA 0.618 62.953 62.300 0.058 0.000 1.107 334 V CB -0.133 31.645 31.823 -0.074 0.000 0.797 334 V HN 0.360 nan 8.190 nan 0.000 0.467 335 Y N 0.316 120.651 120.300 0.058 0.000 2.658 335 Y HA 0.607 5.157 4.550 -0.000 0.000 0.276 335 Y C 1.385 177.323 175.900 0.063 0.000 1.167 335 Y CA -0.184 57.953 58.100 0.061 0.000 1.230 335 Y CB 0.228 38.732 38.460 0.073 0.000 1.144 335 Y HN 0.269 nan 8.280 nan 0.000 0.529 336 A N 0.993 123.933 122.820 0.199 0.000 6.069 336 A HA -0.351 3.969 4.320 -0.000 0.000 0.278 336 A C 1.322 178.982 177.584 0.127 0.000 2.017 336 A CA 1.268 53.384 52.037 0.133 0.000 0.717 336 A CB -1.649 17.420 19.000 0.114 0.000 1.159 336 A HN 0.718 nan 8.150 nan 0.000 0.378 337 S N 0.495 116.257 115.700 0.103 0.000 2.851 337 S HA 0.202 4.672 4.470 -0.000 0.000 0.227 337 S C 0.224 174.882 174.600 0.096 0.000 0.958 337 S CA 0.620 58.872 58.200 0.086 0.000 0.990 337 S CB -0.579 62.663 63.200 0.071 0.000 0.790 337 S HN 0.630 nan 8.310 nan 0.000 0.509 338 N N 1.925 120.705 118.700 0.134 0.000 2.990 338 N HA 0.489 5.229 4.740 -0.000 0.000 0.288 338 N C -0.995 174.635 175.510 0.200 0.000 1.624 338 N CA -0.146 52.989 53.050 0.141 0.000 0.961 338 N CB 0.621 39.182 38.487 0.124 0.000 1.259 338 N HN 0.488 nan 8.380 nan 0.000 0.489 339 I N -0.192 120.497 120.570 0.198 0.000 2.934 339 I HA 0.472 4.642 4.170 -0.000 0.000 0.306 339 I C -0.576 175.679 176.117 0.232 0.000 1.110 339 I CA -0.916 60.550 61.300 0.276 0.000 1.019 339 I CB 2.528 40.674 38.000 0.244 0.000 1.227 339 I HN -0.168 nan 8.210 nan 0.000 0.434 340 L N 3.379 124.791 121.223 0.316 0.000 2.342 340 L HA 0.367 4.707 4.340 -0.000 0.000 0.276 340 L C -0.710 176.333 176.870 0.289 0.000 0.997 340 L CA -0.513 54.510 54.840 0.305 0.000 0.838 340 L CB 1.361 43.679 42.059 0.432 0.000 1.224 340 L HN 0.516 nan 8.230 nan 0.000 0.416 341 D N 2.547 123.057 120.400 0.184 0.000 3.032 341 D HA 0.067 4.707 4.640 -0.000 0.000 0.241 341 D C 0.085 176.446 176.300 0.102 0.000 1.196 341 D CA 0.240 54.313 54.000 0.122 0.000 0.927 341 D CB 0.363 41.204 40.800 0.068 0.000 1.129 341 D HN 0.445 nan 8.370 nan 0.000 0.458 342 S N -0.806 114.988 115.700 0.156 0.000 2.672 342 S HA 0.410 4.880 4.470 -0.000 0.000 0.291 342 S C 0.030 174.540 174.600 -0.151 0.000 1.145 342 S CA -0.926 57.325 58.200 0.085 0.000 1.013 342 S CB 1.771 65.141 63.200 0.283 0.000 1.017 342 S HN 0.063 nan 8.310 nan 0.000 0.487 343 S N 4.382 119.965 115.700 -0.196 0.000 2.576 343 S HA 0.513 4.983 4.470 -0.000 0.000 0.276 343 S C -0.081 174.205 174.600 -0.524 0.000 1.339 343 S CA -0.814 57.237 58.200 -0.249 0.000 1.039 343 S CB 0.652 63.778 63.200 -0.122 0.000 0.902 343 S HN 0.937 nan 8.310 nan 0.000 0.516 344 L N 3.312 124.263 121.223 -0.453 0.000 2.305 344 L HA 0.581 4.921 4.340 -0.000 0.000 0.284 344 L C -2.572 174.223 176.870 -0.124 0.000 1.013 344 L CA -1.927 52.643 54.840 -0.449 0.000 0.819 344 L CB 1.069 42.868 42.059 -0.432 0.000 1.227 344 L HN 0.587 nan 8.230 nan 0.000 0.417 373 E N 1.782 121.973 120.200 -0.014 0.000 2.045 373 E HA 0.220 4.570 4.350 -0.000 0.000 0.195 373 E C 1.986 178.576 176.600 -0.017 0.000 0.953 373 E CA 0.895 57.287 56.400 -0.014 0.000 0.859 373 E CB 0.065 29.759 29.700 -0.011 0.000 0.854 373 E HN 0.868 nan 8.360 nan 0.000 0.471 374 A N 1.182 123.992 122.820 -0.016 0.000 2.067 374 A HA -0.084 4.236 4.320 -0.000 0.000 0.219 374 A C 2.162 179.731 177.584 -0.025 0.000 1.158 374 A CA 0.690 52.716 52.037 -0.019 0.000 0.661 374 A CB -0.591 18.399 19.000 -0.016 0.000 0.801 374 A HN 0.417 nan 8.150 nan 0.000 0.452 375 L N -1.110 120.097 121.223 -0.027 0.000 2.141 375 L HA -0.150 4.190 4.340 -0.000 0.000 0.209 375 L C 2.479 179.323 176.870 -0.043 0.000 1.094 375 L CA 1.828 56.643 54.840 -0.041 0.000 0.763 375 L CB -0.096 41.935 42.059 -0.045 0.000 0.908 375 L HN 0.375 nan 8.230 nan 0.000 0.437 376 K N 0.011 120.391 120.400 -0.033 0.000 2.116 376 K HA -0.147 4.173 4.320 -0.000 0.000 0.203 376 K C 2.109 178.694 176.600 -0.024 0.000 1.052 376 K CA 1.239 57.508 56.287 -0.030 0.000 0.952 376 K CB -0.055 32.431 32.500 -0.024 0.000 0.729 376 K HN -0.100 nan 8.250 nan 0.000 0.446 377 K N -0.083 120.304 120.400 -0.022 0.000 2.228 377 K HA 0.082 4.402 4.320 -0.000 0.000 0.202 377 K C 1.648 178.237 176.600 -0.020 0.000 1.051 377 K CA 1.037 57.313 56.287 -0.019 0.000 0.960 377 K CB 0.074 32.562 32.500 -0.019 0.000 0.743 377 K HN 0.200 nan 8.250 nan 0.000 0.458 378 A N 0.974 123.779 122.820 -0.025 0.000 1.859 378 A HA -0.026 4.294 4.320 -0.000 0.000 0.212 378 A C 2.224 179.793 177.584 -0.026 0.000 1.238 378 A CA 0.733 52.755 52.037 -0.026 0.000 0.613 378 A CB -0.536 18.445 19.000 -0.031 0.000 0.904 378 A HN 0.235 nan 8.150 nan 0.000 0.457 379 R N -0.513 119.963 120.500 -0.040 0.000 2.112 379 R HA -0.159 4.181 4.340 -0.000 0.000 0.242 379 R C 2.088 178.368 176.300 -0.033 0.000 1.137 379 R CA 2.328 58.399 56.100 -0.049 0.000 0.944 379 R CB -0.752 29.505 30.300 -0.073 0.000 0.857 379 R HN 0.517 nan 8.270 nan 0.000 0.435 380 T N 0.098 114.635 114.554 -0.028 0.000 2.946 380 T HA -0.114 4.236 4.350 -0.000 0.000 0.271 380 T C 1.298 176.006 174.700 0.013 0.000 1.104 380 T CA 1.388 63.479 62.100 -0.015 0.000 1.114 380 T CB -0.107 68.754 68.868 -0.011 0.000 0.867 380 T HN 0.289 nan 8.240 nan 0.000 0.513 381 E N 0.536 120.744 120.200 0.015 0.000 2.216 381 E HA 0.348 4.698 4.350 -0.000 0.000 0.192 381 E C 2.245 178.886 176.600 0.069 0.000 0.973 381 E CA 0.531 56.953 56.400 0.037 0.000 0.851 381 E CB -0.343 29.365 29.700 0.013 0.000 0.804 381 E HN 0.399 nan 8.360 nan 0.000 0.477 382 A N 1.355 124.205 122.820 0.051 0.000 1.902 382 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 382 A C 1.970 179.643 177.584 0.148 0.000 1.181 382 A CA 1.841 53.930 52.037 0.087 0.000 0.623 382 A CB -0.634 18.391 19.000 0.041 0.000 0.818 382 A HN 0.416 nan 8.150 nan 0.000 0.443 383 E N -0.511 119.751 120.200 0.103 0.000 2.358 383 E HA -0.127 4.223 4.350 -0.000 0.000 0.195 383 E C 2.025 178.779 176.600 0.256 0.000 1.010 383 E CA 0.635 57.130 56.400 0.158 0.000 0.856 383 E CB -0.309 29.352 29.700 -0.066 0.000 0.795 383 E HN 0.623 nan 8.360 nan 0.000 0.504 384 R N 0.169 120.776 120.500 0.177 0.000 2.075 384 R HA -0.130 4.210 4.340 -0.000 0.000 0.232 384 R C 1.992 178.395 176.300 0.170 0.000 1.126 384 R CA 1.270 57.466 56.100 0.160 0.000 0.963 384 R CB -0.302 30.067 30.300 0.116 0.000 0.858 384 R HN 0.280 nan 8.270 nan 0.000 0.435 385 F N 1.647 121.607 119.950 0.017 0.000 2.113 385 F HA -0.100 4.427 4.527 -0.000 0.000 0.297 385 F C 1.961 177.739 175.800 -0.036 0.000 1.103 385 F CA 1.915 59.895 58.000 -0.034 0.000 1.248 385 F CB -0.722 38.230 39.000 -0.079 0.000 0.999 385 F HN -0.067 nan 8.300 nan 0.000 0.475 386 T N 0.275 114.796 114.554 -0.054 0.000 2.714 386 T HA -0.327 4.023 4.350 -0.000 0.000 0.268 386 T C 1.979 176.569 174.700 -0.185 0.000 1.036 386 T CA 2.128 64.145 62.100 -0.138 0.000 1.148 386 T CB -0.379 68.573 68.868 0.139 0.000 0.856 386 T HN 0.263 nan 8.240 nan 0.000 0.462 387 K N 0.273 120.595 120.400 -0.129 0.000 2.361 387 K HA 0.291 4.611 4.320 -0.000 0.000 0.196 387 K C 2.355 178.926 176.600 -0.048 0.000 1.039 387 K CA 0.520 56.731 56.287 -0.126 0.000 1.001 387 K CB -0.083 32.332 32.500 -0.141 0.000 0.795 387 K HN 0.282 nan 8.250 nan 0.000 0.495 388 A N 0.330 123.087 122.820 -0.106 0.000 1.968 388 A HA -0.044 4.276 4.320 -0.000 0.000 0.217 388 A C 2.017 179.511 177.584 -0.150 0.000 1.169 388 A CA 1.045 53.036 52.037 -0.077 0.000 0.638 388 A CB -0.257 18.735 19.000 -0.014 0.000 0.812 388 A HN 0.112 nan 8.150 nan 0.000 0.446 389 V N -1.287 118.415 119.914 -0.353 0.000 2.283 389 V HA -0.175 3.945 4.120 -0.000 0.000 0.243 389 V C 2.228 178.236 176.094 -0.144 0.000 1.039 389 V CA 1.916 64.013 62.300 -0.338 0.000 1.016 389 V CB -1.015 30.456 31.823 -0.587 0.000 0.650 389 V HN 0.601 nan 8.190 nan 0.000 0.449 390 F N 1.873 121.690 119.950 -0.220 0.000 2.051 390 F HA -0.217 4.310 4.527 -0.000 0.000 0.296 390 F C 2.125 177.884 175.800 -0.068 0.000 1.122 390 F CA 2.262 60.179 58.000 -0.138 0.000 1.201 390 F CB -0.507 38.422 39.000 -0.119 0.000 0.978 390 F HN 0.203 nan 8.300 nan 0.000 0.472 391 D N -0.258 120.297 120.400 0.259 0.000 2.190 391 D HA -0.171 4.469 4.640 -0.000 0.000 0.200 391 D C 2.305 178.647 176.300 0.069 0.000 0.992 391 D CA 0.866 54.979 54.000 0.187 0.000 0.854 391 D CB -0.178 40.706 40.800 0.140 0.000 0.936 391 D HN 0.096 nan 8.370 nan 0.000 0.462 392 R N 0.124 120.632 120.500 0.013 0.000 2.075 392 R HA 0.040 4.380 4.340 -0.000 0.000 0.226 392 R C 2.118 178.433 176.300 0.025 0.000 1.114 392 R CA 0.268 56.393 56.100 0.041 0.000 0.972 392 R CB -0.495 29.818 30.300 0.022 0.000 0.869 392 R HN 0.241 nan 8.270 nan 0.000 0.437 393 I N 1.014 121.507 120.570 -0.129 0.000 2.264 393 I HA -0.231 3.939 4.170 -0.000 0.000 0.248 393 I C 1.885 177.835 176.117 -0.278 0.000 1.111 393 I CA 1.314 62.472 61.300 -0.238 0.000 1.382 393 I CB -0.755 36.967 38.000 -0.462 0.000 1.060 393 I HN 0.097 nan 8.210 nan 0.000 0.418 394 E N 0.239 120.277 120.200 -0.270 0.000 2.274 394 E HA -0.180 4.170 4.350 -0.000 0.000 0.194 394 E C 1.868 178.468 176.600 0.001 0.000 0.996 394 E CA 0.661 56.964 56.400 -0.162 0.000 0.840 394 E CB -0.217 29.431 29.700 -0.087 0.000 0.772 394 E HN 0.379 nan 8.360 nan 0.000 0.491 395 F N 0.007 119.908 119.950 -0.081 0.000 2.059 395 F HA -0.124 4.403 4.527 -0.000 0.000 0.289 395 F C 2.145 177.925 175.800 -0.033 0.000 1.128 395 F CA 1.511 59.492 58.000 -0.031 0.000 1.181 395 F CB -0.762 38.233 39.000 -0.007 0.000 1.012 395 F HN -0.014 nan 8.300 nan 0.000 0.473 396 V N 0.008 119.963 119.914 0.067 0.000 2.370 396 V HA -0.282 3.838 4.120 -0.000 0.000 0.252 396 V C 2.478 178.503 176.094 -0.115 0.000 1.068 396 V CA 1.891 64.174 62.300 -0.029 0.000 1.061 396 V CB -1.099 30.780 31.823 0.094 0.000 0.656 396 V HN 0.328 nan 8.190 nan 0.000 0.455 397 R N 1.145 121.552 120.500 -0.155 0.000 2.104 397 R HA 0.007 4.347 4.340 -0.000 0.000 0.219 397 R C 2.657 178.881 176.300 -0.127 0.000 1.150 397 R CA 1.817 57.808 56.100 -0.181 0.000 0.900 397 R CB -1.460 28.640 30.300 -0.333 0.000 0.804 397 R HN 0.563 nan 8.270 nan 0.000 0.448 398 G N 1.269 110.008 108.800 -0.101 0.000 2.529 398 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.219 398 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.219 398 G C 0.405 175.197 174.900 -0.179 0.000 1.177 398 G CA 0.961 45.999 45.100 -0.102 0.000 0.773 398 G HN 0.339 nan 8.290 nan 0.000 0.573 399 E N 0.000 120.003 120.200 -0.329 0.000 2.725 399 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 399 E CA 0.000 56.127 56.400 -0.456 0.000 0.976 399 E CB 0.000 29.152 29.700 -0.913 0.000 0.812 399 E HN 0.000 nan 8.360 nan 0.000 0.440