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 3g6k_1_D DATA FIRST_RESID 0 DATA SEQUENCE VMRLGDAAEL CYNLTSSYLQ IAAESDSIIA QTQRAINTTK SILINETFPK DATA SEQUENCE WSPLNGEISF SYNGGKDCQV LLLLYLSCLW EYYIVKLSQS QFDGKFHRFP DATA SEQUENCE LTKLPTVFID HDDTFKTLEN FIEETSLRYS LSLYESDRDK CETMAEAFET DATA SEQUENCE FLQVFPETKA IVIGIRHTDP FGEHLKPIQK TDANWPDFYR LQPLLHWNLA DATA SEQUENCE NIWSFLLYSN EPICELYRYG FTSLGNVEET LPNPHLRKDK NSTPLKLNFE DATA SEQUENCE WEIENRYKHN EVTKAEPIPI ADEDLVKIEN LHEDYYPGWY LVDDKLERAG DATA SEQUENCE R 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 0 V HA 0.000 nan 4.120 nan 0.000 0.244 0 V C 0.000 176.027 176.094 -0.112 0.000 1.182 0 V CA 0.000 62.230 62.300 -0.117 0.000 1.235 0 V CB 0.000 31.775 31.823 -0.081 0.000 1.184 1 M N 3.467 122.995 119.600 -0.119 0.000 2.528 1 M HA 0.618 5.098 4.480 -0.000 0.000 0.321 1 M C 0.009 176.260 176.300 -0.082 0.000 1.153 1 M CA -0.699 54.538 55.300 -0.105 0.000 0.951 1 M CB 2.551 35.078 32.600 -0.121 0.000 1.705 1 M HN 0.553 nan 8.290 nan 0.000 0.451 2 R N 0.767 121.222 120.500 -0.075 0.000 2.694 2 R HA 0.069 4.409 4.340 -0.000 0.000 0.268 2 R C 1.038 177.283 176.300 -0.093 0.000 1.061 2 R CA -0.323 55.741 56.100 -0.060 0.000 1.133 2 R CB 0.556 30.828 30.300 -0.047 0.000 1.020 2 R HN 0.558 nan 8.270 nan 0.000 0.475 3 L N 2.870 124.059 121.223 -0.057 0.000 2.042 3 L HA -0.099 4.241 4.340 -0.000 0.000 0.210 3 L C 2.015 178.667 176.870 -0.364 0.000 1.076 3 L CA 2.409 57.199 54.840 -0.082 0.000 0.749 3 L CB -0.919 41.193 42.059 0.088 0.000 0.893 3 L HN 0.892 nan 8.230 nan 0.000 0.432 4 G N -1.492 106.972 108.800 -0.560 0.000 2.422 4 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.218 4 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.218 4 G C 1.254 175.807 174.900 -0.579 0.000 1.140 4 G CA 0.791 45.249 45.100 -1.070 0.000 0.775 4 G HN 0.417 nan 8.290 nan 0.000 0.545 5 D N 1.012 121.201 120.400 -0.353 0.000 2.117 5 D HA 0.003 4.643 4.640 -0.000 0.000 0.198 5 D C 2.825 178.947 176.300 -0.297 0.000 0.982 5 D CA 1.132 54.949 54.000 -0.306 0.000 0.828 5 D CB -0.426 40.263 40.800 -0.185 0.000 0.967 5 D HN 0.286 nan 8.370 nan 0.000 0.464 6 A N 1.111 123.797 122.820 -0.222 0.000 1.902 6 A HA -0.070 4.250 4.320 -0.000 0.000 0.217 6 A C 2.310 179.789 177.584 -0.175 0.000 1.181 6 A CA 2.260 54.218 52.037 -0.133 0.000 0.623 6 A CB -0.707 18.276 19.000 -0.029 0.000 0.818 6 A HN 0.236 nan 8.150 nan 0.000 0.443 7 A N -0.459 122.215 122.820 -0.243 0.000 1.902 7 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 7 A C 2.038 179.444 177.584 -0.297 0.000 1.181 7 A CA 1.810 53.763 52.037 -0.141 0.000 0.623 7 A CB -0.545 18.441 19.000 -0.023 0.000 0.818 7 A HN 0.669 nan 8.150 nan 0.000 0.443 8 E N -0.545 119.166 120.200 -0.816 0.000 2.077 8 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 8 E C 1.911 178.198 176.600 -0.523 0.000 0.989 8 E CA 1.291 56.904 56.400 -1.311 0.000 0.800 8 E CB -0.206 28.527 29.700 -1.611 0.000 0.746 8 E HN 0.462 nan 8.360 nan 0.000 0.452 9 L N 0.758 121.782 121.223 -0.332 0.000 2.012 9 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 9 L C 2.251 179.037 176.870 -0.140 0.000 1.073 9 L CA 1.862 56.608 54.840 -0.156 0.000 0.748 9 L CB -0.796 41.201 42.059 -0.103 0.000 0.891 9 L HN 0.294 nan 8.230 nan 0.000 0.431 10 C N -1.249 117.990 119.300 -0.101 0.000 2.440 10 C HA -0.156 4.304 4.460 -0.000 0.000 0.278 10 C C 2.568 177.574 174.990 0.027 0.000 1.295 10 C CA 0.755 59.753 59.018 -0.033 0.000 1.738 10 C CB -1.286 26.453 27.740 -0.002 0.000 1.987 10 C HN 0.736 nan 8.230 nan 0.000 0.492 11 Y N 2.737 123.001 120.300 -0.060 0.000 2.181 11 Y HA -0.148 4.402 4.550 -0.000 0.000 0.288 11 Y C 2.284 178.192 175.900 0.013 0.000 1.146 11 Y CA 1.871 59.995 58.100 0.040 0.000 1.164 11 Y CB -0.551 37.970 38.460 0.103 0.000 0.982 11 Y HN 0.295 nan 8.280 nan 0.000 0.515 12 N N 0.645 119.286 118.700 -0.098 0.000 2.188 12 N HA -0.137 4.603 4.740 -0.000 0.000 0.184 12 N C 1.822 177.160 175.510 -0.286 0.000 1.018 12 N CA 1.778 54.753 53.050 -0.125 0.000 0.858 12 N CB -0.613 37.900 38.487 0.045 0.000 0.989 12 N HN 0.574 nan 8.380 nan 0.000 0.426 13 L N -0.695 120.219 121.223 -0.515 0.000 2.109 13 L HA 0.134 4.474 4.340 -0.000 0.000 0.207 13 L C 1.937 178.768 176.870 -0.066 0.000 1.086 13 L CA 1.488 55.899 54.840 -0.714 0.000 0.760 13 L CB -1.365 40.170 42.059 -0.874 0.000 0.910 13 L HN -0.133 nan 8.230 nan 0.000 0.437 14 T N -0.764 113.810 114.554 0.033 0.000 2.777 14 T HA -0.167 4.183 4.350 -0.000 0.000 0.266 14 T C 2.087 176.857 174.700 0.116 0.000 1.040 14 T CA 1.621 63.857 62.100 0.228 0.000 1.141 14 T CB -0.368 68.608 68.868 0.180 0.000 0.868 14 T HN 0.546 nan 8.240 nan 0.000 0.444 15 S N 0.841 116.474 115.700 -0.112 0.000 2.370 15 S HA -0.150 4.320 4.470 -0.000 0.000 0.226 15 S C 2.360 176.989 174.600 0.049 0.000 1.033 15 S CA 1.851 59.982 58.200 -0.114 0.000 1.011 15 S CB -0.622 62.387 63.200 -0.318 0.000 0.852 15 S HN 0.429 nan 8.310 nan 0.000 0.457 16 S N -0.690 115.080 115.700 0.117 0.000 2.356 16 S HA -0.161 4.309 4.470 -0.000 0.000 0.223 16 S C 1.670 176.389 174.600 0.198 0.000 1.032 16 S CA 1.542 59.887 58.200 0.242 0.000 1.005 16 S CB -0.820 62.657 63.200 0.461 0.000 0.867 16 S HN 0.748 nan 8.310 nan 0.000 0.449 17 Y N 1.643 121.992 120.300 0.080 0.000 2.165 17 Y HA -0.065 4.485 4.550 -0.000 0.000 0.286 17 Y C 1.974 177.848 175.900 -0.043 0.000 1.155 17 Y CA 1.850 59.871 58.100 -0.132 0.000 1.164 17 Y CB -0.251 38.247 38.460 0.062 0.000 0.978 17 Y HN 0.249 nan 8.280 nan 0.000 0.513 18 L N -0.185 121.159 121.223 0.202 0.000 2.362 18 L HA -0.219 4.121 4.340 -0.000 0.000 0.219 18 L C 1.916 178.792 176.870 0.010 0.000 1.134 18 L CA 1.176 56.083 54.840 0.112 0.000 0.807 18 L CB -0.368 41.755 42.059 0.106 0.000 0.927 18 L HN 0.335 nan 8.230 nan 0.000 0.447 19 Q N -0.388 119.414 119.800 0.004 0.000 2.425 19 Q HA 0.134 4.474 4.340 -0.000 0.000 0.204 19 Q C 0.385 176.353 176.000 -0.053 0.000 0.933 19 Q CA -0.024 55.777 55.803 -0.003 0.000 0.939 19 Q CB 0.356 29.120 28.738 0.044 0.000 1.044 19 Q HN 0.450 nan 8.270 nan 0.000 0.513 20 I N 1.514 121.996 120.570 -0.147 0.000 2.683 20 I HA -0.052 4.118 4.170 -0.000 0.000 0.286 20 I C 0.189 176.170 176.117 -0.226 0.000 1.175 20 I CA -0.343 60.822 61.300 -0.226 0.000 1.429 20 I CB 0.702 38.411 38.000 -0.485 0.000 1.371 20 I HN 0.042 nan 8.210 nan 0.000 0.569 21 A N 6.740 129.442 122.820 -0.196 0.000 2.527 21 A HA 0.662 4.982 4.320 -0.000 0.000 0.313 21 A C 0.196 177.642 177.584 -0.230 0.000 1.410 21 A CA -0.293 51.645 52.037 -0.164 0.000 1.060 21 A CB -0.224 18.712 19.000 -0.106 0.000 1.137 21 A HN 0.795 nan 8.150 nan 0.000 0.542 22 A N 2.749 125.436 122.820 -0.222 0.000 2.337 22 A HA 0.662 4.982 4.320 -0.000 0.000 0.331 22 A C 0.008 177.495 177.584 -0.162 0.000 1.137 22 A CA -0.694 51.196 52.037 -0.244 0.000 0.807 22 A CB 0.533 19.376 19.000 -0.261 0.000 1.250 22 A HN 0.778 nan 8.150 nan 0.000 0.468 23 E N 0.611 120.721 120.200 -0.150 0.000 2.398 23 E HA 0.128 4.478 4.350 -0.000 0.000 0.263 23 E C 1.123 177.672 176.600 -0.085 0.000 1.046 23 E CA 0.470 56.807 56.400 -0.104 0.000 0.908 23 E CB 0.680 30.323 29.700 -0.096 0.000 0.963 23 E HN 0.776 nan 8.360 nan 0.000 0.431 24 S N 1.845 117.505 115.700 -0.066 0.000 2.419 24 S HA -0.198 4.272 4.470 -0.000 0.000 0.235 24 S C 0.963 175.533 174.600 -0.050 0.000 1.019 24 S CA 1.508 59.675 58.200 -0.055 0.000 0.982 24 S CB -0.169 63.005 63.200 -0.045 0.000 0.789 24 S HN 0.652 nan 8.310 nan 0.000 0.490 25 D N 1.782 122.152 120.400 -0.049 0.000 2.491 25 D HA 0.192 4.832 4.640 -0.000 0.000 0.228 25 D C 0.359 176.633 176.300 -0.043 0.000 1.183 25 D CA -0.150 53.825 54.000 -0.041 0.000 0.827 25 D CB -0.296 40.482 40.800 -0.036 0.000 0.989 25 D HN 0.468 nan 8.370 nan 0.000 0.494 26 S N -0.907 114.761 115.700 -0.053 0.000 2.654 26 S HA 0.410 4.880 4.470 -0.000 0.000 0.283 26 S C 1.353 175.939 174.600 -0.023 0.000 1.180 26 S CA -0.858 57.310 58.200 -0.052 0.000 1.021 26 S CB 1.333 64.480 63.200 -0.089 0.000 1.018 26 S HN 0.038 nan 8.310 nan 0.000 0.532 27 I N 0.971 121.547 120.570 0.009 0.000 2.226 27 I HA -0.170 4.000 4.170 -0.000 0.000 0.245 27 I C 2.089 178.259 176.117 0.088 0.000 1.100 27 I CA 1.321 62.665 61.300 0.072 0.000 1.374 27 I CB -0.399 37.698 38.000 0.162 0.000 1.057 27 I HN 0.676 nan 8.210 nan 0.000 0.413 28 I N 0.710 121.315 120.570 0.059 0.000 2.163 28 I HA -0.312 3.858 4.170 -0.000 0.000 0.243 28 I C 2.793 178.915 176.117 0.009 0.000 1.085 28 I CA 1.456 62.785 61.300 0.047 0.000 1.347 28 I CB -0.495 37.400 38.000 -0.175 0.000 1.044 28 I HN 0.195 nan 8.210 nan 0.000 0.408 29 A N -0.094 122.694 122.820 -0.053 0.000 1.902 29 A HA -0.289 4.031 4.320 -0.000 0.000 0.217 29 A C 2.321 179.881 177.584 -0.041 0.000 1.181 29 A CA 1.823 53.826 52.037 -0.056 0.000 0.623 29 A CB -0.715 18.242 19.000 -0.071 0.000 0.818 29 A HN 0.519 nan 8.150 nan 0.000 0.443 30 Q N -0.799 118.975 119.800 -0.042 0.000 2.124 30 Q HA -0.158 4.182 4.340 -0.000 0.000 0.202 30 Q C 1.951 177.863 176.000 -0.146 0.000 0.977 30 Q CA 2.011 57.767 55.803 -0.077 0.000 0.850 30 Q CB -0.229 28.471 28.738 -0.062 0.000 0.901 30 Q HN 0.625 nan 8.270 nan 0.000 0.429 31 T N 0.841 115.334 114.554 -0.102 0.000 2.821 31 T HA -0.151 4.199 4.350 -0.000 0.000 0.267 31 T C 1.645 176.240 174.700 -0.175 0.000 1.046 31 T CA 1.383 63.336 62.100 -0.245 0.000 1.139 31 T CB -0.123 68.754 68.868 0.015 0.000 0.871 31 T HN 0.404 nan 8.240 nan 0.000 0.454 32 Q N 0.752 120.591 119.800 0.065 0.000 2.061 32 Q HA -0.085 4.254 4.340 -0.000 0.000 0.204 32 Q C 2.623 178.603 176.000 -0.033 0.000 0.984 32 Q CA 1.280 57.129 55.803 0.076 0.000 0.846 32 Q CB -0.200 28.581 28.738 0.071 0.000 0.902 32 Q HN 0.469 nan 8.270 nan 0.000 0.421 33 R N 0.258 120.713 120.500 -0.075 0.000 2.105 33 R HA -0.120 4.220 4.340 -0.000 0.000 0.239 33 R C 2.300 178.527 176.300 -0.122 0.000 1.135 33 R CA 1.175 57.222 56.100 -0.088 0.000 0.967 33 R CB -0.423 29.824 30.300 -0.088 0.000 0.861 33 R HN 0.224 nan 8.270 nan 0.000 0.442 34 A N 1.310 123.979 122.820 -0.251 0.000 1.902 34 A HA -0.125 4.194 4.320 -0.000 0.000 0.217 34 A C 2.159 179.742 177.584 -0.002 0.000 1.181 34 A CA 1.132 52.980 52.037 -0.314 0.000 0.623 34 A CB -0.428 17.814 19.000 -1.262 0.000 0.818 34 A HN 0.169 nan 8.150 nan 0.000 0.443 35 I N 0.198 120.731 120.570 -0.062 0.000 2.179 35 I HA -0.280 3.890 4.170 -0.000 0.000 0.242 35 I C 2.102 178.288 176.117 0.115 0.000 1.088 35 I CA 1.255 62.640 61.300 0.141 0.000 1.357 35 I CB -0.447 37.561 38.000 0.013 0.000 1.051 35 I HN 0.303 nan 8.210 nan 0.000 0.409 36 N N 0.268 118.997 118.700 0.048 0.000 2.166 36 N HA -0.130 4.610 4.740 -0.000 0.000 0.186 36 N C 1.857 177.380 175.510 0.023 0.000 1.019 36 N CA 1.697 54.768 53.050 0.035 0.000 0.856 36 N CB -0.536 37.957 38.487 0.009 0.000 0.993 36 N HN 0.329 nan 8.380 nan 0.000 0.426 37 T N 0.371 114.920 114.554 -0.008 0.000 2.777 37 T HA -0.071 4.279 4.350 -0.000 0.000 0.266 37 T C 1.908 176.629 174.700 0.036 0.000 1.040 37 T CA 1.463 63.508 62.100 -0.093 0.000 1.141 37 T CB -0.453 68.165 68.868 -0.417 0.000 0.868 37 T HN 0.283 nan 8.240 nan 0.000 0.444 38 T N 1.914 116.617 114.554 0.248 0.000 2.746 38 T HA -0.066 4.284 4.350 -0.000 0.000 0.267 38 T C 2.021 176.780 174.700 0.099 0.000 1.039 38 T CA 1.091 63.346 62.100 0.260 0.000 1.142 38 T CB -0.155 68.923 68.868 0.350 0.000 0.866 38 T HN 0.410 nan 8.240 nan 0.000 0.444 39 K N 0.831 121.281 120.400 0.083 0.000 2.057 39 K HA -0.030 4.290 4.320 -0.000 0.000 0.207 39 K C 2.756 179.352 176.600 -0.006 0.000 1.049 39 K CA 1.218 57.528 56.287 0.038 0.000 0.931 39 K CB -0.257 32.286 32.500 0.072 0.000 0.714 39 K HN 0.162 nan 8.250 nan 0.000 0.440 40 S N 1.053 116.755 115.700 0.004 0.000 2.368 40 S HA -0.105 4.365 4.470 -0.000 0.000 0.225 40 S C 1.931 176.507 174.600 -0.041 0.000 1.030 40 S CA 0.952 59.143 58.200 -0.016 0.000 0.999 40 S CB -0.200 62.990 63.200 -0.016 0.000 0.844 40 S HN 0.185 nan 8.310 nan 0.000 0.459 41 I N 1.099 121.651 120.570 -0.030 0.000 2.208 41 I HA -0.200 3.970 4.170 -0.000 0.000 0.245 41 I C 2.241 178.291 176.117 -0.113 0.000 1.097 41 I CA 1.174 62.453 61.300 -0.034 0.000 1.363 41 I CB -0.311 37.698 38.000 0.016 0.000 1.051 41 I HN 0.315 nan 8.210 nan 0.000 0.413 42 L N 0.078 121.183 121.223 -0.197 0.000 2.007 42 L HA -0.174 4.166 4.340 -0.000 0.000 0.205 42 L C 2.482 178.918 176.870 -0.723 0.000 1.073 42 L CA 1.509 56.035 54.840 -0.524 0.000 0.744 42 L CB -0.385 41.328 42.059 -0.576 0.000 0.898 42 L HN 0.159 nan 8.230 nan 0.000 0.435 43 I N -0.109 120.225 120.570 -0.394 0.000 2.353 43 I HA -0.223 3.947 4.170 -0.000 0.000 0.248 43 I C 1.908 178.005 176.117 -0.033 0.000 1.119 43 I CA 1.027 62.239 61.300 -0.147 0.000 1.417 43 I CB -0.226 37.793 38.000 0.032 0.000 1.078 43 I HN 0.352 nan 8.210 nan 0.000 0.421 44 N N 0.064 118.733 118.700 -0.051 0.000 2.415 44 N HA -0.015 4.725 4.740 -0.000 0.000 0.174 44 N C 1.357 176.853 175.510 -0.024 0.000 1.048 44 N CA 0.768 53.810 53.050 -0.013 0.000 0.895 44 N CB 0.243 38.724 38.487 -0.010 0.000 1.036 44 N HN 0.443 nan 8.380 nan 0.000 0.449 45 E N -0.676 119.496 120.200 -0.045 0.000 2.434 45 E HA 0.151 4.501 4.350 -0.000 0.000 0.207 45 E C 0.791 177.386 176.600 -0.008 0.000 0.929 45 E CA 0.460 56.843 56.400 -0.028 0.000 1.001 45 E CB 0.554 30.248 29.700 -0.009 0.000 1.016 45 E HN 0.121 nan 8.360 nan 0.000 0.502 46 T N 0.558 115.102 114.554 -0.017 0.000 3.082 46 T HA 0.035 4.385 4.350 -0.000 0.000 0.235 46 T C 1.347 176.188 174.700 0.236 0.000 0.991 46 T CA 0.223 62.403 62.100 0.132 0.000 1.220 46 T CB -0.215 68.670 68.868 0.028 0.000 0.909 46 T HN -0.021 nan 8.240 nan 0.000 0.424 47 F N 1.704 121.682 119.950 0.047 0.000 2.216 47 F HA 0.090 4.617 4.527 0.000 0.000 0.300 47 F C -0.750 175.050 175.800 -0.000 0.000 1.085 47 F CA -0.111 57.862 58.000 -0.046 0.000 1.326 47 F CB -2.214 36.648 39.000 -0.230 0.000 1.027 47 F HN 0.230 nan 8.300 nan 0.000 0.497 48 P HA -0.116 nan 4.420 nan 0.000 0.223 48 P C 1.268 178.514 177.300 -0.090 0.000 1.151 48 P CA 1.566 64.702 63.100 0.059 0.000 0.787 48 P CB -0.015 31.695 31.700 0.015 0.000 0.788 49 K N -2.525 117.738 120.400 -0.228 0.000 2.168 49 K HA 0.042 4.362 4.320 -0.000 0.000 0.201 49 K C 0.399 176.562 176.600 -0.728 0.000 1.049 49 K CA 0.665 56.546 56.287 -0.677 0.000 0.974 49 K CB 0.211 31.923 32.500 -1.314 0.000 0.792 49 K HN 0.143 nan 8.250 nan 0.000 0.463 50 W N 0.928 122.255 121.300 0.046 0.000 2.883 50 W HA 0.283 4.943 4.660 -0.000 0.000 0.335 50 W C -0.374 176.171 176.519 0.043 0.000 1.083 50 W CA -1.272 56.103 57.345 0.050 0.000 1.233 50 W CB 1.429 30.927 29.460 0.063 0.000 1.412 50 W HN -0.164 nan 8.180 nan 0.000 0.490 51 S N 4.127 119.952 115.700 0.208 0.000 2.510 51 S HA 0.190 4.660 4.470 -0.000 0.000 0.279 51 S C -0.969 173.619 174.600 -0.020 0.000 1.284 51 S CA -0.906 57.318 58.200 0.040 0.000 1.059 51 S CB 0.850 64.077 63.200 0.044 0.000 0.901 51 S HN 0.224 nan 8.310 nan 0.000 0.491 52 P HA 0.109 nan 4.420 nan 0.000 0.249 52 P C 0.720 177.927 177.300 -0.155 0.000 1.229 52 P CA 0.332 63.281 63.100 -0.253 0.000 0.788 52 P CB 0.077 31.289 31.700 -0.814 0.000 1.072 53 L N -0.229 120.916 121.223 -0.129 0.000 2.515 53 L HA 0.152 4.492 4.340 -0.000 0.000 0.223 53 L C 1.298 178.147 176.870 -0.035 0.000 1.079 53 L CA 0.592 55.380 54.840 -0.087 0.000 0.857 53 L CB -0.305 41.709 42.059 -0.075 0.000 1.050 53 L HN 0.096 nan 8.230 nan 0.000 0.476 54 N N -0.706 117.990 118.700 -0.007 0.000 2.197 54 N HA 0.140 4.880 4.740 -0.000 0.000 0.228 54 N C 0.988 176.514 175.510 0.026 0.000 1.212 54 N CA 0.518 53.576 53.050 0.013 0.000 0.883 54 N CB 0.984 39.485 38.487 0.023 0.000 1.107 54 N HN 0.127 nan 8.380 nan 0.000 0.519 55 G N 0.552 109.364 108.800 0.019 0.000 2.194 55 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.236 55 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.236 55 G C 0.711 175.627 174.900 0.026 0.000 0.987 55 G CA 0.335 45.440 45.100 0.007 0.000 0.635 55 G HN 0.400 nan 8.290 nan 0.000 0.520 56 E N -0.314 119.924 120.200 0.064 0.000 2.204 56 E HA 0.064 4.414 4.350 -0.000 0.000 0.195 56 E C 0.969 177.594 176.600 0.042 0.000 0.990 56 E CA 0.754 57.212 56.400 0.095 0.000 0.821 56 E CB 0.126 29.946 29.700 0.200 0.000 0.750 56 E HN 0.659 nan 8.360 nan 0.000 0.477 57 I N 0.357 120.958 120.570 0.051 0.000 2.378 57 I HA 0.157 4.327 4.170 -0.000 0.000 0.291 57 I C -0.152 175.975 176.117 0.016 0.000 0.992 57 I CA -0.573 60.742 61.300 0.026 0.000 1.154 57 I CB 1.944 40.029 38.000 0.141 0.000 1.315 57 I HN -0.143 nan 8.210 nan 0.000 0.448 58 S N 5.518 121.204 115.700 -0.024 0.000 2.621 58 S HA 0.609 5.079 4.470 -0.000 0.000 0.302 58 S C -1.099 173.467 174.600 -0.056 0.000 1.093 58 S CA -0.461 57.735 58.200 -0.006 0.000 1.017 58 S CB 1.188 64.424 63.200 0.061 0.000 1.077 58 S HN 0.384 nan 8.310 nan 0.000 0.517 59 F N 2.681 122.530 119.950 -0.169 0.000 2.402 59 F HA 0.510 5.037 4.527 -0.000 0.000 0.355 59 F C 0.221 175.970 175.800 -0.084 0.000 1.123 59 F CA -0.373 57.498 58.000 -0.215 0.000 1.021 59 F CB 1.437 40.242 39.000 -0.326 0.000 1.160 59 F HN 0.504 nan 8.300 nan 0.000 0.451 60 S N 5.812 121.343 115.700 -0.281 0.000 2.505 60 S HA 0.309 4.779 4.470 -0.000 0.000 0.276 60 S C -1.472 173.258 174.600 0.215 0.000 1.274 60 S CA -0.033 58.178 58.200 0.018 0.000 1.053 60 S CB 0.112 63.306 63.200 -0.010 0.000 0.919 60 S HN 0.586 nan 8.310 nan 0.000 0.490 61 Y N 5.017 125.445 120.300 0.214 0.000 2.396 61 Y HA 0.421 4.971 4.550 -0.000 0.000 0.332 61 Y C -0.112 175.905 175.900 0.195 0.000 1.034 61 Y CA -1.056 57.194 58.100 0.250 0.000 1.057 61 Y CB 1.126 39.756 38.460 0.283 0.000 1.220 61 Y HN 0.722 nan 8.280 nan 0.000 0.440 62 N N 2.808 121.350 118.700 -0.264 0.000 2.238 62 N HA 0.252 4.992 4.740 -0.000 0.000 0.235 62 N C 0.943 176.096 175.510 -0.595 0.000 1.209 62 N CA 0.298 53.120 53.050 -0.380 0.000 0.879 62 N CB 0.783 39.315 38.487 0.076 0.000 1.136 62 N HN 1.091 nan 8.380 nan 0.000 0.517 63 G N -0.994 107.144 108.800 -1.103 0.000 2.179 63 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.260 63 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.260 63 G C 0.468 175.348 174.900 -0.033 0.000 0.977 63 G CA 0.150 44.998 45.100 -0.420 0.000 0.641 63 G HN 0.792 nan 8.290 nan 0.000 0.533 64 G N -0.131 108.636 108.800 -0.056 0.000 2.621 64 G HA2 0.525 4.485 3.960 -0.000 0.000 0.271 64 G HA3 0.525 4.485 3.960 -0.000 0.000 0.271 64 G C 1.053 176.053 174.900 0.167 0.000 1.236 64 G CA 0.447 45.628 45.100 0.135 0.000 0.958 64 G HN 0.772 nan 8.290 nan 0.000 0.512 65 K N -0.946 119.527 120.400 0.121 0.000 2.148 65 K HA -0.054 4.266 4.320 -0.000 0.000 0.204 65 K C 0.985 177.514 176.600 -0.119 0.000 1.050 65 K CA 1.611 57.825 56.287 -0.121 0.000 0.942 65 K CB 0.020 32.158 32.500 -0.603 0.000 0.724 65 K HN 0.385 nan 8.250 nan 0.000 0.446 66 D N 1.689 122.023 120.400 -0.111 0.000 2.149 66 D HA -0.084 4.556 4.640 -0.000 0.000 0.206 66 D C 2.391 178.641 176.300 -0.084 0.000 0.967 66 D CA 1.550 55.457 54.000 -0.155 0.000 0.848 66 D CB -0.342 40.370 40.800 -0.148 0.000 0.998 66 D HN 0.500 nan 8.370 nan 0.000 0.474 67 C N 0.577 119.896 119.300 0.032 0.000 2.432 67 C HA 0.014 4.474 4.460 -0.000 0.000 0.282 67 C C 2.564 177.755 174.990 0.334 0.000 1.388 67 C CA 0.190 59.319 59.018 0.185 0.000 1.777 67 C CB -1.166 26.724 27.740 0.250 0.000 1.882 67 C HN 0.230 nan 8.230 nan 0.000 0.520 68 Q N 1.060 121.030 119.800 0.283 0.000 2.049 68 Q HA -0.100 4.240 4.340 -0.000 0.000 0.198 68 Q C 2.396 178.454 176.000 0.097 0.000 0.971 68 Q CA 1.977 57.961 55.803 0.302 0.000 0.833 68 Q CB -0.056 28.907 28.738 0.374 0.000 0.896 68 Q HN 0.609 nan 8.270 nan 0.000 0.434 69 V N 1.327 121.251 119.914 0.016 0.000 2.282 69 V HA -0.286 3.834 4.120 -0.000 0.000 0.249 69 V C 2.362 178.358 176.094 -0.164 0.000 1.057 69 V CA 1.720 63.978 62.300 -0.070 0.000 1.032 69 V CB -0.657 31.005 31.823 -0.269 0.000 0.645 69 V HN 0.436 nan 8.190 nan 0.000 0.447 70 L N -0.409 120.715 121.223 -0.165 0.000 2.083 70 L HA -0.142 4.198 4.340 -0.000 0.000 0.209 70 L C 2.160 179.111 176.870 0.135 0.000 1.083 70 L CA 1.864 56.662 54.840 -0.070 0.000 0.752 70 L CB -0.779 41.269 42.059 -0.018 0.000 0.899 70 L HN 0.317 nan 8.230 nan 0.000 0.433 71 L N -0.914 120.363 121.223 0.089 0.000 2.046 71 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 71 L C 2.319 179.041 176.870 -0.248 0.000 1.077 71 L CA 1.814 56.441 54.840 -0.356 0.000 0.747 71 L CB -0.613 41.049 42.059 -0.662 0.000 0.896 71 L HN 0.296 nan 8.230 nan 0.000 0.432 72 L N -1.335 119.787 121.223 -0.169 0.000 2.046 72 L HA -0.250 4.090 4.340 -0.000 0.000 0.208 72 L C 2.533 179.429 176.870 0.043 0.000 1.077 72 L CA 1.393 56.188 54.840 -0.074 0.000 0.747 72 L CB -0.685 41.432 42.059 0.096 0.000 0.896 72 L HN 0.308 nan 8.230 nan 0.000 0.432 73 L N -1.688 119.555 121.223 0.032 0.000 2.093 73 L HA -0.251 4.089 4.340 -0.000 0.000 0.208 73 L C 2.623 179.571 176.870 0.130 0.000 1.085 73 L CA 1.283 56.144 54.840 0.034 0.000 0.755 73 L CB -0.651 41.354 42.059 -0.090 0.000 0.904 73 L HN 0.177 nan 8.230 nan 0.000 0.435 74 Y N 0.688 121.016 120.300 0.047 0.000 2.181 74 Y HA -0.224 4.326 4.550 -0.000 0.000 0.288 74 Y C 2.388 178.378 175.900 0.149 0.000 1.146 74 Y CA 1.473 59.658 58.100 0.141 0.000 1.164 74 Y CB -0.055 38.520 38.460 0.191 0.000 0.982 74 Y HN -0.011 nan 8.280 nan 0.000 0.515 75 L N -0.416 120.919 121.223 0.186 0.000 2.083 75 L HA -0.238 4.102 4.340 -0.000 0.000 0.209 75 L C 2.784 179.771 176.870 0.195 0.000 1.083 75 L CA 1.582 56.501 54.840 0.132 0.000 0.752 75 L CB -0.866 41.187 42.059 -0.011 0.000 0.899 75 L HN 0.362 nan 8.230 nan 0.000 0.433 76 S N -0.966 114.853 115.700 0.199 0.000 2.368 76 S HA -0.216 4.254 4.470 -0.000 0.000 0.225 76 S C 2.078 176.917 174.600 0.397 0.000 1.030 76 S CA 1.366 59.760 58.200 0.323 0.000 0.999 76 S CB -0.912 62.443 63.200 0.258 0.000 0.844 76 S HN 0.466 nan 8.310 nan 0.000 0.459 77 C N 1.203 120.664 119.300 0.268 0.000 2.435 77 C HA 0.233 4.693 4.460 -0.000 0.000 0.279 77 C C 2.692 177.910 174.990 0.379 0.000 1.321 77 C CA 0.303 59.493 59.018 0.286 0.000 1.752 77 C CB -1.627 26.189 27.740 0.127 0.000 1.959 77 C HN 0.594 nan 8.230 nan 0.000 0.500 78 L N -0.351 121.028 121.223 0.261 0.000 2.046 78 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 78 L C 2.682 179.829 176.870 0.461 0.000 1.077 78 L CA 1.728 56.705 54.840 0.227 0.000 0.747 78 L CB -0.644 41.539 42.059 0.206 0.000 0.896 78 L HN 0.663 nan 8.230 nan 0.000 0.432 79 W N 1.352 122.829 121.300 0.294 0.000 2.358 79 W HA -0.228 4.432 4.660 -0.000 0.000 0.303 79 W C 2.210 178.843 176.519 0.190 0.000 1.208 79 W CA 1.756 59.274 57.345 0.288 0.000 1.274 79 W CB 0.023 29.558 29.460 0.125 0.000 1.138 79 W HN 0.264 nan 8.180 nan 0.000 0.515 80 E N -0.598 119.719 120.200 0.196 0.000 2.077 80 E HA -0.303 4.047 4.350 -0.000 0.000 0.193 80 E C 2.091 178.719 176.600 0.047 0.000 0.989 80 E CA 1.627 58.045 56.400 0.030 0.000 0.800 80 E CB -0.739 29.087 29.700 0.210 0.000 0.746 80 E HN 0.317 nan 8.360 nan 0.000 0.452 81 Y N -0.123 120.214 120.300 0.061 0.000 2.145 81 Y HA -0.320 4.230 4.550 -0.000 0.000 0.286 81 Y C 2.064 177.918 175.900 -0.077 0.000 1.145 81 Y CA 2.144 60.259 58.100 0.024 0.000 1.148 81 Y CB -0.552 37.927 38.460 0.031 0.000 0.981 81 Y HN 0.204 nan 8.280 nan 0.000 0.507 82 Y N 0.065 120.312 120.300 -0.090 0.000 2.097 82 Y HA -0.309 4.241 4.550 -0.000 0.000 0.282 82 Y C 2.169 177.844 175.900 -0.374 0.000 1.152 82 Y CA 2.058 59.994 58.100 -0.273 0.000 1.136 82 Y CB -0.473 37.858 38.460 -0.215 0.000 0.975 82 Y HN 0.089 nan 8.280 nan 0.000 0.498 83 I N -0.202 119.902 120.570 -0.775 0.000 2.179 83 I HA -0.262 3.908 4.170 -0.000 0.000 0.242 83 I C 2.360 178.171 176.117 -0.509 0.000 1.088 83 I CA 1.347 62.153 61.300 -0.823 0.000 1.357 83 I CB -1.322 36.294 38.000 -0.640 0.000 1.051 83 I HN 0.255 nan 8.210 nan 0.000 0.409 84 V N 0.469 120.167 119.914 -0.360 0.000 2.488 84 V HA -0.131 3.989 4.120 -0.000 0.000 0.246 84 V C 2.319 178.243 176.094 -0.284 0.000 1.046 84 V CA 1.379 63.528 62.300 -0.251 0.000 1.053 84 V CB -0.381 31.348 31.823 -0.157 0.000 0.679 84 V HN 0.338 nan 8.190 nan 0.000 0.458 85 K N -0.752 119.409 120.400 -0.398 0.000 2.365 85 K HA 0.337 4.657 4.320 -0.000 0.000 0.195 85 K C 1.612 177.997 176.600 -0.358 0.000 1.079 85 K CA 0.573 56.607 56.287 -0.422 0.000 0.979 85 K CB 0.641 32.715 32.500 -0.710 0.000 0.929 85 K HN 0.359 nan 8.250 nan 0.000 0.523 86 L N 0.335 121.331 121.223 -0.377 0.000 2.685 86 L HA 0.094 4.434 4.340 -0.000 0.000 0.235 86 L C 2.121 178.894 176.870 -0.162 0.000 1.070 86 L CA 0.348 55.041 54.840 -0.245 0.000 0.888 86 L CB 0.041 42.016 42.059 -0.140 0.000 1.203 86 L HN 0.003 nan 8.230 nan 0.000 0.499 87 S N -0.913 114.546 115.700 -0.402 0.000 2.395 87 S HA -0.042 4.428 4.470 -0.000 0.000 0.225 87 S C 0.981 175.596 174.600 0.025 0.000 1.027 87 S CA 0.162 58.158 58.200 -0.340 0.000 0.965 87 S CB -0.171 62.560 63.200 -0.780 0.000 0.812 87 S HN 0.333 nan 8.310 nan 0.000 0.482 88 Q N 2.100 121.873 119.800 -0.044 0.000 2.288 88 Q HA 0.474 4.814 4.340 -0.000 0.000 0.254 88 Q C 0.181 176.102 176.000 -0.131 0.000 0.932 88 Q CA -0.387 55.353 55.803 -0.105 0.000 0.902 88 Q CB 1.410 30.077 28.738 -0.117 0.000 1.203 88 Q HN 0.631 nan 8.270 nan 0.000 0.415 89 S N 1.617 117.127 115.700 -0.316 0.000 2.719 89 S HA 0.148 4.618 4.470 -0.000 0.000 0.285 89 S C 0.590 174.978 174.600 -0.353 0.000 1.137 89 S CA -0.518 57.506 58.200 -0.293 0.000 1.012 89 S CB 0.918 63.849 63.200 -0.448 0.000 1.134 89 S HN 0.596 nan 8.310 nan 0.000 0.544 90 Q N -0.576 118.906 119.800 -0.529 0.000 2.437 90 Q HA 0.298 4.638 4.340 -0.000 0.000 0.210 90 Q C -0.946 174.592 176.000 -0.770 0.000 0.972 90 Q CA 0.917 56.289 55.803 -0.718 0.000 0.903 90 Q CB -0.366 27.779 28.738 -0.988 0.000 0.967 90 Q HN 0.595 nan 8.270 nan 0.000 0.486 91 F N -0.028 119.824 119.950 -0.164 0.000 2.482 91 F HA 0.242 4.769 4.527 -0.000 0.000 0.331 91 F C 0.009 175.671 175.800 -0.231 0.000 1.115 91 F CA -2.680 55.222 58.000 -0.163 0.000 0.955 91 F CB 0.937 39.856 39.000 -0.135 0.000 1.136 91 F HN -0.246 nan 8.300 nan 0.000 0.452 92 D N 1.651 122.055 120.400 0.006 0.000 2.586 92 D HA 0.320 4.960 4.640 -0.000 0.000 0.234 92 D C 1.156 177.394 176.300 -0.102 0.000 1.132 92 D CA 2.222 56.174 54.000 -0.080 0.000 0.860 92 D CB 0.497 41.285 40.800 -0.019 0.000 1.159 92 D HN 0.864 nan 8.370 nan 0.000 0.490 93 G N 2.897 111.563 108.800 -0.223 0.000 2.195 93 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.246 93 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.246 93 G C 0.247 175.048 174.900 -0.164 0.000 0.984 93 G CA 0.451 45.490 45.100 -0.101 0.000 0.633 93 G HN 0.726 nan 8.290 nan 0.000 0.525 94 K N 0.624 120.800 120.400 -0.374 0.000 2.358 94 K HA 0.754 5.074 4.320 -0.000 0.000 0.260 94 K C -0.660 175.585 176.600 -0.592 0.000 0.956 94 K CA -1.009 55.109 56.287 -0.281 0.000 0.834 94 K CB 0.317 32.756 32.500 -0.102 0.000 1.102 94 K HN 0.041 nan 8.250 nan 0.000 0.431 95 F N 2.120 121.996 119.950 -0.123 0.000 2.556 95 F HA 0.430 4.957 4.527 -0.000 0.000 0.327 95 F C 0.623 176.308 175.800 -0.192 0.000 1.059 95 F CA -0.884 57.021 58.000 -0.158 0.000 0.953 95 F CB 1.351 40.328 39.000 -0.039 0.000 1.227 95 F HN 0.394 nan 8.300 nan 0.000 0.478 96 H N 0.971 120.180 119.070 0.230 0.000 2.473 96 H HA 0.336 4.891 4.556 -0.000 0.000 0.327 96 H C -0.142 175.368 175.328 0.304 0.000 1.105 96 H CA -0.717 55.447 56.048 0.192 0.000 1.280 96 H CB 1.342 31.173 29.762 0.115 0.000 1.450 96 H HN 0.599 nan 8.280 nan 0.000 0.492 97 R N 1.677 122.387 120.500 0.350 0.000 2.707 97 R HA 0.107 4.447 4.340 -0.000 0.000 0.270 97 R C -0.287 176.117 176.300 0.174 0.000 1.083 97 R CA -0.569 55.700 56.100 0.282 0.000 1.182 97 R CB 0.385 30.799 30.300 0.189 0.000 1.084 97 R HN 0.362 nan 8.270 nan 0.000 0.528 98 F N 3.243 123.022 119.950 -0.285 0.000 2.593 98 F HA 0.055 4.581 4.527 -0.000 0.000 0.393 98 F C -1.382 174.296 175.800 -0.203 0.000 1.037 98 F CA -1.526 56.081 58.000 -0.654 0.000 1.195 98 F CB 0.828 39.468 39.000 -0.599 0.000 1.034 98 F HN 0.559 nan 8.300 nan 0.000 0.552 99 P HA -0.020 nan 4.420 nan 0.000 0.227 99 P C -0.247 176.940 177.300 -0.188 0.000 1.161 99 P CA 0.564 63.501 63.100 -0.271 0.000 0.788 99 P CB 0.368 31.918 31.700 -0.249 0.000 0.822 100 L N -0.034 121.027 121.223 -0.270 0.000 2.295 100 L HA 0.351 4.691 4.340 -0.000 0.000 0.285 100 L C 1.150 178.112 176.870 0.154 0.000 1.035 100 L CA 0.183 54.998 54.840 -0.043 0.000 0.806 100 L CB 1.198 43.220 42.059 -0.062 0.000 1.214 100 L HN -0.311 nan 8.230 nan 0.000 0.426 101 T N 2.759 117.374 114.554 0.101 0.000 3.010 101 T HA 0.226 4.576 4.350 -0.000 0.000 0.252 101 T C 0.183 174.938 174.700 0.093 0.000 1.047 101 T CA 0.640 62.803 62.100 0.105 0.000 1.140 101 T CB 0.113 69.020 68.868 0.066 0.000 0.885 101 T HN 0.343 nan 8.240 nan 0.000 0.464 102 K N 0.858 121.305 120.400 0.077 0.000 2.502 102 K HA 0.485 4.805 4.320 -0.000 0.000 0.257 102 K C -1.643 174.990 176.600 0.055 0.000 0.938 102 K CA -0.850 55.471 56.287 0.058 0.000 0.819 102 K CB 2.764 35.289 32.500 0.042 0.000 1.333 102 K HN -0.019 nan 8.250 nan 0.000 0.434 103 L N 3.674 124.919 121.223 0.037 0.000 2.260 103 L HA 0.337 4.677 4.340 -0.000 0.000 0.289 103 L C -2.514 174.358 176.870 0.004 0.000 1.057 103 L CA -1.598 53.258 54.840 0.028 0.000 0.811 103 L CB 0.901 42.957 42.059 -0.006 0.000 1.184 103 L HN 0.277 nan 8.230 nan 0.000 0.429 104 P HA 0.179 nan 4.420 nan 0.000 0.266 104 P C -1.209 176.102 177.300 0.018 0.000 1.215 104 P CA 0.175 63.260 63.100 -0.025 0.000 0.763 104 P CB 0.610 32.264 31.700 -0.076 0.000 0.806 105 T N 2.248 116.829 114.554 0.045 0.000 2.909 105 T HA 0.516 4.866 4.350 -0.000 0.000 0.299 105 T C -1.095 173.675 174.700 0.116 0.000 1.073 105 T CA -0.553 61.611 62.100 0.107 0.000 0.999 105 T CB 1.753 70.678 68.868 0.095 0.000 1.098 105 T HN 0.149 nan 8.240 nan 0.000 0.477 106 V N 3.628 123.593 119.914 0.086 0.000 2.577 106 V HA 0.820 4.940 4.120 -0.000 0.000 0.303 106 V C -1.992 174.200 176.094 0.165 0.000 1.042 106 V CA -0.840 61.443 62.300 -0.028 0.000 0.872 106 V CB 1.402 32.786 31.823 -0.731 0.000 0.998 106 V HN 0.797 nan 8.190 nan 0.000 0.423 107 F N 8.223 128.189 119.950 0.027 0.000 2.518 107 F HA 0.680 5.207 4.527 -0.000 0.000 0.323 107 F C -0.841 174.907 175.800 -0.088 0.000 1.129 107 F CA -1.557 56.447 58.000 0.006 0.000 0.920 107 F CB 1.590 40.617 39.000 0.045 0.000 1.160 107 F HN 0.352 nan 8.300 nan 0.000 0.440 108 I N 5.410 125.623 120.570 -0.595 0.000 2.291 108 I HA 0.173 4.343 4.170 -0.000 0.000 0.292 108 I C 0.016 175.287 176.117 -1.410 0.000 1.064 108 I CA -0.254 60.571 61.300 -0.792 0.000 1.269 108 I CB 0.142 37.893 38.000 -0.416 0.000 1.418 108 I HN 0.508 nan 8.210 nan 0.000 0.485 109 D N 6.052 125.638 120.400 -1.357 0.000 2.253 109 D HA 0.448 5.088 4.640 -0.000 0.000 0.249 109 D C -0.710 175.150 176.300 -0.733 0.000 1.049 109 D CA 0.014 53.352 54.000 -1.103 0.000 0.929 109 D CB 0.871 41.290 40.800 -0.636 0.000 1.176 109 D HN 0.498 nan 8.370 nan 0.000 0.437 110 H N -0.527 118.452 119.070 -0.151 0.000 2.980 110 H HA 0.171 4.727 4.556 -0.000 0.000 0.367 110 H C 0.171 175.467 175.328 -0.054 0.000 1.206 110 H CA -0.792 55.202 56.048 -0.089 0.000 1.126 110 H CB 1.680 31.405 29.762 -0.062 0.000 1.838 110 H HN 0.302 nan 8.280 nan 0.000 0.552 111 D N -0.157 120.296 120.400 0.089 0.000 2.178 111 D HA -0.173 4.467 4.640 -0.000 0.000 0.201 111 D C 0.803 177.102 176.300 -0.001 0.000 0.980 111 D CA 1.034 55.047 54.000 0.023 0.000 0.842 111 D CB -0.124 40.675 40.800 -0.000 0.000 0.948 111 D HN 0.641 nan 8.370 nan 0.000 0.472 112 D N -0.269 120.127 120.400 -0.006 0.000 2.395 112 D HA 0.028 4.668 4.640 -0.000 0.000 0.226 112 D C -0.270 175.967 176.300 -0.105 0.000 1.146 112 D CA -0.411 53.541 54.000 -0.080 0.000 0.830 112 D CB -0.674 40.066 40.800 -0.101 0.000 0.958 112 D HN -0.098 nan 8.370 nan 0.000 0.501 113 T N 0.704 115.256 114.554 -0.004 0.000 2.897 113 T HA 0.219 4.569 4.350 -0.000 0.000 0.294 113 T C 0.171 174.852 174.700 -0.032 0.000 1.004 113 T CA -0.427 61.701 62.100 0.047 0.000 1.106 113 T CB 0.350 69.340 68.868 0.204 0.000 0.949 113 T HN -0.046 nan 8.240 nan 0.000 0.520 114 F N 2.374 122.325 119.950 0.001 0.000 2.608 114 F HA 0.113 4.640 4.527 -0.000 0.000 0.380 114 F C 1.693 177.468 175.800 -0.041 0.000 1.083 114 F CA -0.160 57.805 58.000 -0.058 0.000 1.266 114 F CB 0.537 39.441 39.000 -0.159 0.000 1.076 114 F HN 0.499 nan 8.300 nan 0.000 0.574 115 K N 1.417 121.894 120.400 0.129 0.000 2.103 115 K HA -0.168 4.152 4.320 -0.000 0.000 0.207 115 K C 1.807 178.446 176.600 0.065 0.000 1.048 115 K CA 2.042 58.376 56.287 0.078 0.000 0.930 115 K CB -0.481 32.046 32.500 0.046 0.000 0.716 115 K HN 0.711 nan 8.250 nan 0.000 0.444 116 T N 0.924 115.508 114.554 0.050 0.000 2.788 116 T HA -0.130 4.220 4.350 -0.000 0.000 0.268 116 T C 1.525 176.221 174.700 -0.007 0.000 1.044 116 T CA 1.342 63.426 62.100 -0.026 0.000 1.139 116 T CB -0.226 68.543 68.868 -0.165 0.000 0.867 116 T HN 0.141 nan 8.240 nan 0.000 0.454 117 L N 1.241 122.461 121.223 -0.004 0.000 2.072 117 L HA 0.027 4.367 4.340 -0.000 0.000 0.205 117 L C 2.416 179.287 176.870 0.001 0.000 1.079 117 L CA 1.662 56.492 54.840 -0.017 0.000 0.752 117 L CB -0.528 41.520 42.059 -0.019 0.000 0.906 117 L HN 0.093 nan 8.230 nan 0.000 0.436 118 E N -0.052 120.167 120.200 0.031 0.000 2.058 118 E HA -0.225 4.125 4.350 -0.000 0.000 0.194 118 E C 1.905 178.509 176.600 0.007 0.000 0.997 118 E CA 1.408 57.817 56.400 0.016 0.000 0.801 118 E CB -0.483 29.267 29.700 0.083 0.000 0.746 118 E HN 0.565 nan 8.360 nan 0.000 0.450 119 N N 0.523 119.246 118.700 0.039 0.000 2.166 119 N HA -0.134 4.606 4.740 -0.000 0.000 0.186 119 N C 1.634 177.171 175.510 0.044 0.000 1.019 119 N CA 0.646 53.717 53.050 0.035 0.000 0.856 119 N CB -0.587 37.927 38.487 0.045 0.000 0.993 119 N HN 0.131 nan 8.380 nan 0.000 0.426 120 F N 1.495 121.406 119.950 -0.064 0.000 2.146 120 F HA 0.027 4.554 4.527 -0.000 0.000 0.298 120 F C 2.022 177.799 175.800 -0.039 0.000 1.096 120 F CA 0.862 58.834 58.000 -0.047 0.000 1.275 120 F CB -0.199 38.769 39.000 -0.054 0.000 1.008 120 F HN -0.088 nan 8.300 nan 0.000 0.480 121 I N 0.320 120.869 120.570 -0.035 0.000 2.163 121 I HA -0.303 3.867 4.170 -0.000 0.000 0.243 121 I C 2.240 178.313 176.117 -0.073 0.000 1.085 121 I CA 1.781 63.013 61.300 -0.114 0.000 1.347 121 I CB -0.559 37.203 38.000 -0.396 0.000 1.044 121 I HN 0.190 nan 8.210 nan 0.000 0.408 122 E N 0.529 120.681 120.200 -0.079 0.000 2.051 122 E HA -0.224 4.126 4.350 -0.000 0.000 0.192 122 E C 2.133 178.672 176.600 -0.102 0.000 0.991 122 E CA 1.232 57.599 56.400 -0.054 0.000 0.799 122 E CB -0.063 29.621 29.700 -0.027 0.000 0.748 122 E HN 0.513 nan 8.360 nan 0.000 0.449 123 E N -0.041 120.066 120.200 -0.155 0.000 2.107 123 E HA -0.118 4.232 4.350 -0.000 0.000 0.191 123 E C 2.293 178.705 176.600 -0.312 0.000 0.982 123 E CA 1.573 57.852 56.400 -0.202 0.000 0.809 123 E CB -0.053 29.535 29.700 -0.186 0.000 0.756 123 E HN 0.355 nan 8.360 nan 0.000 0.459 124 T N -1.252 113.044 114.554 -0.430 0.000 2.951 124 T HA -0.013 4.337 4.350 -0.000 0.000 0.268 124 T C 2.124 176.635 174.700 -0.315 0.000 1.073 124 T CA 0.925 62.719 62.100 -0.509 0.000 1.134 124 T CB -0.034 68.540 68.868 -0.490 0.000 0.884 124 T HN -0.120 nan 8.240 nan 0.000 0.479 125 S N 1.661 117.279 115.700 -0.137 0.000 2.383 125 S HA 0.060 4.530 4.470 -0.000 0.000 0.229 125 S C 1.899 176.432 174.600 -0.112 0.000 1.030 125 S CA 1.076 59.229 58.200 -0.080 0.000 1.002 125 S CB -0.546 62.648 63.200 -0.009 0.000 0.829 125 S HN 0.448 nan 8.310 nan 0.000 0.467 126 L N 0.872 122.009 121.223 -0.144 0.000 2.017 126 L HA -0.094 4.246 4.340 -0.000 0.000 0.208 126 L C 2.690 179.440 176.870 -0.199 0.000 1.073 126 L CA 1.391 56.147 54.840 -0.141 0.000 0.745 126 L CB -0.447 41.536 42.059 -0.126 0.000 0.894 126 L HN 0.247 nan 8.230 nan 0.000 0.432 127 R N -0.347 119.949 120.500 -0.341 0.000 2.081 127 R HA -0.200 4.140 4.340 -0.000 0.000 0.235 127 R C 1.689 177.764 176.300 -0.375 0.000 1.131 127 R CA 1.742 57.571 56.100 -0.451 0.000 0.960 127 R CB -0.150 29.693 30.300 -0.761 0.000 0.856 127 R HN 0.273 nan 8.270 nan 0.000 0.436 128 Y N 0.218 120.415 120.300 -0.171 0.000 2.468 128 Y HA 0.327 4.877 4.550 -0.000 0.000 0.268 128 Y C 0.475 176.283 175.900 -0.153 0.000 1.177 128 Y CA -0.310 57.681 58.100 -0.183 0.000 1.265 128 Y CB 0.357 38.665 38.460 -0.253 0.000 1.103 128 Y HN -0.042 nan 8.280 nan 0.000 0.522 129 S N 0.940 116.630 115.700 -0.017 0.000 3.631 129 S HA -0.172 4.298 4.470 -0.000 0.000 0.366 129 S C -0.064 174.533 174.600 -0.005 0.000 0.993 129 S CA 0.110 58.302 58.200 -0.013 0.000 1.167 129 S CB -1.810 61.387 63.200 -0.005 0.000 0.909 129 S HN 0.332 nan 8.310 nan 0.000 0.478 130 L N 0.917 122.126 121.223 -0.024 0.000 2.371 130 L HA 0.468 4.807 4.340 -0.000 0.000 0.272 130 L C 0.826 177.700 176.870 0.006 0.000 1.124 130 L CA -0.270 54.550 54.840 -0.034 0.000 0.816 130 L CB 1.289 43.301 42.059 -0.079 0.000 1.129 130 L HN 0.290 nan 8.230 nan 0.000 0.448 131 S N 3.293 119.007 115.700 0.022 0.000 2.464 131 S HA 0.340 4.810 4.470 -0.000 0.000 0.313 131 S C -0.562 174.090 174.600 0.087 0.000 1.078 131 S CA -0.689 57.542 58.200 0.052 0.000 1.096 131 S CB 0.054 63.281 63.200 0.045 0.000 1.032 131 S HN 0.385 nan 8.310 nan 0.000 0.498 132 L N 7.227 128.517 121.223 0.111 0.000 2.261 132 L HA 0.460 4.800 4.340 -0.000 0.000 0.289 132 L C -0.722 176.281 176.870 0.222 0.000 1.059 132 L CA -0.490 54.447 54.840 0.162 0.000 0.816 132 L CB 0.361 42.503 42.059 0.138 0.000 1.191 132 L HN 0.705 nan 8.230 nan 0.000 0.431 133 Y N 4.917 125.309 120.300 0.154 0.000 2.316 133 Y HA 0.409 4.959 4.550 -0.000 0.000 0.331 133 Y C -0.267 175.714 175.900 0.134 0.000 1.083 133 Y CA -0.115 58.107 58.100 0.204 0.000 1.206 133 Y CB 0.693 39.371 38.460 0.363 0.000 1.195 133 Y HN 0.627 nan 8.280 nan 0.000 0.497 134 E N 4.113 124.101 120.200 -0.352 0.000 2.222 134 E HA 0.271 4.621 4.350 -0.000 0.000 0.267 134 E C -0.751 175.484 176.600 -0.609 0.000 0.884 134 E CA -0.851 55.373 56.400 -0.293 0.000 0.764 134 E CB 1.638 31.284 29.700 -0.090 0.000 1.169 134 E HN 0.769 nan 8.360 nan 0.000 0.413 135 S N 1.701 117.148 115.700 -0.421 0.000 2.608 135 S HA 0.033 4.503 4.470 -0.000 0.000 0.261 135 S C 0.222 174.658 174.600 -0.274 0.000 1.314 135 S CA -0.766 57.256 58.200 -0.295 0.000 0.992 135 S CB 0.847 63.907 63.200 -0.233 0.000 0.935 135 S HN 0.509 nan 8.310 nan 0.000 0.564 136 D N 0.019 120.314 120.400 -0.175 0.000 2.346 136 D HA 0.058 4.698 4.640 -0.000 0.000 0.260 136 D C 1.211 177.438 176.300 -0.121 0.000 1.252 136 D CA -0.168 53.756 54.000 -0.127 0.000 0.895 136 D CB 0.501 41.256 40.800 -0.075 0.000 1.097 136 D HN 0.705 nan 8.370 nan 0.000 0.489 137 R N 3.155 123.586 120.500 -0.115 0.000 2.120 137 R HA -0.113 4.227 4.340 -0.000 0.000 0.234 137 R C 0.335 176.614 176.300 -0.035 0.000 1.123 137 R CA 1.279 57.325 56.100 -0.090 0.000 0.975 137 R CB 0.266 30.530 30.300 -0.060 0.000 0.866 137 R HN 0.405 nan 8.270 nan 0.000 0.446 138 D N -0.009 120.371 120.400 -0.032 0.000 2.369 138 D HA -0.002 4.637 4.640 -0.000 0.000 0.211 138 D C -0.326 175.966 176.300 -0.013 0.000 1.077 138 D CA 0.097 54.087 54.000 -0.017 0.000 0.842 138 D CB 0.445 41.233 40.800 -0.019 0.000 0.947 138 D HN 0.159 nan 8.370 nan 0.000 0.509 139 K N 1.269 121.660 120.400 -0.015 0.000 2.276 139 K HA 0.149 4.469 4.320 -0.000 0.000 0.283 139 K C -0.494 176.108 176.600 0.004 0.000 1.044 139 K CA -0.397 55.884 56.287 -0.010 0.000 0.944 139 K CB 1.288 33.778 32.500 -0.017 0.000 1.012 139 K HN -0.085 nan 8.250 nan 0.000 0.472 140 C N 6.591 125.890 119.300 -0.003 0.000 2.520 140 C HA 0.229 4.689 4.460 -0.000 0.000 0.369 140 C C -0.754 174.234 174.990 -0.005 0.000 1.244 140 C CA 0.034 59.050 59.018 -0.005 0.000 1.677 140 C CB -1.745 25.987 27.740 -0.014 0.000 2.324 140 C HN 0.934 nan 8.230 nan 0.000 0.557 141 E N 3.382 123.584 120.200 0.004 0.000 2.388 141 E HA 0.431 4.781 4.350 -0.000 0.000 0.280 141 E C -0.657 175.944 176.600 0.003 0.000 1.019 141 E CA -0.654 55.743 56.400 -0.004 0.000 0.806 141 E CB 0.785 30.482 29.700 -0.006 0.000 1.246 141 E HN 0.534 nan 8.360 nan 0.000 0.443 142 T N -0.900 113.639 114.554 -0.026 0.000 2.802 142 T HA 0.089 4.439 4.350 -0.000 0.000 0.305 142 T C 1.235 175.923 174.700 -0.019 0.000 1.053 142 T CA -0.365 61.716 62.100 -0.033 0.000 1.058 142 T CB 0.889 69.707 68.868 -0.084 0.000 0.988 142 T HN 0.715 nan 8.240 nan 0.000 0.539 143 M N 1.161 120.781 119.600 0.033 0.000 2.108 143 M HA -0.085 4.395 4.480 -0.000 0.000 0.261 143 M C 2.419 178.612 176.300 -0.178 0.000 1.066 143 M CA 2.138 57.501 55.300 0.104 0.000 1.107 143 M CB -0.831 31.968 32.600 0.331 0.000 1.356 143 M HN 0.936 nan 8.290 nan 0.000 0.406 144 A N 0.030 122.436 122.820 -0.690 0.000 1.902 144 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 144 A C 1.811 179.130 177.584 -0.441 0.000 1.181 144 A CA 2.040 53.320 52.037 -1.262 0.000 0.623 144 A CB -0.787 17.353 19.000 -1.433 0.000 0.818 144 A HN 0.666 nan 8.150 nan 0.000 0.443 145 E N -0.398 119.654 120.200 -0.246 0.000 2.106 145 E HA -0.076 4.274 4.350 -0.000 0.000 0.192 145 E C 2.295 178.872 176.600 -0.037 0.000 0.984 145 E CA 0.882 57.220 56.400 -0.103 0.000 0.806 145 E CB -0.270 29.387 29.700 -0.073 0.000 0.750 145 E HN 0.625 nan 8.360 nan 0.000 0.458 146 A N 0.456 123.250 122.820 -0.042 0.000 1.933 146 A HA -0.165 4.154 4.320 -0.000 0.000 0.218 146 A C 1.822 179.375 177.584 -0.052 0.000 1.175 146 A CA 1.109 53.115 52.037 -0.052 0.000 0.628 146 A CB -0.631 18.296 19.000 -0.121 0.000 0.814 146 A HN 0.193 nan 8.150 nan 0.000 0.444 147 F N -0.232 119.728 119.950 0.016 0.000 2.325 147 F HA -0.035 4.492 4.527 0.000 0.000 0.299 147 F C 2.293 178.207 175.800 0.190 0.000 1.090 147 F CA 1.436 59.524 58.000 0.146 0.000 1.392 147 F CB -0.139 39.030 39.000 0.282 0.000 1.053 147 F HN 0.327 nan 8.300 nan 0.000 0.521 148 E N 0.209 120.549 120.200 0.233 0.000 2.085 148 E HA -0.171 4.178 4.350 -0.000 0.000 0.194 148 E C 2.042 178.714 176.600 0.121 0.000 0.994 148 E CA 2.204 58.702 56.400 0.164 0.000 0.801 148 E CB -0.628 29.114 29.700 0.070 0.000 0.743 148 E HN 0.217 nan 8.360 nan 0.000 0.453 149 T N 0.280 114.891 114.554 0.094 0.000 2.746 149 T HA -0.136 4.214 4.350 -0.000 0.000 0.267 149 T C 1.465 176.203 174.700 0.063 0.000 1.039 149 T CA 1.291 63.436 62.100 0.074 0.000 1.142 149 T CB -0.610 68.311 68.868 0.089 0.000 0.866 149 T HN 0.303 nan 8.240 nan 0.000 0.444 150 F N 1.560 121.444 119.950 -0.110 0.000 2.126 150 F HA -0.073 4.454 4.527 -0.000 0.000 0.299 150 F C 1.931 177.679 175.800 -0.087 0.000 1.096 150 F CA 1.033 58.847 58.000 -0.309 0.000 1.255 150 F CB -0.351 38.354 39.000 -0.491 0.000 0.997 150 F HN 0.021 nan 8.300 nan 0.000 0.479 151 L N 0.145 121.372 121.223 0.006 0.000 2.217 151 L HA -0.163 4.177 4.340 -0.000 0.000 0.211 151 L C 2.232 179.046 176.870 -0.092 0.000 1.107 151 L CA 1.511 56.324 54.840 -0.046 0.000 0.783 151 L CB -1.144 41.012 42.059 0.161 0.000 0.919 151 L HN 0.366 nan 8.230 nan 0.000 0.442 152 Q N -1.249 118.507 119.800 -0.074 0.000 2.119 152 Q HA -0.135 4.205 4.340 -0.000 0.000 0.201 152 Q C 2.224 178.112 176.000 -0.188 0.000 0.972 152 Q CA 1.108 56.858 55.803 -0.089 0.000 0.847 152 Q CB 0.076 28.786 28.738 -0.048 0.000 0.903 152 Q HN 0.322 nan 8.270 nan 0.000 0.433 153 V N -0.310 119.422 119.914 -0.305 0.000 2.453 153 V HA -0.139 3.981 4.120 -0.000 0.000 0.247 153 V C 0.474 176.078 176.094 -0.816 0.000 1.048 153 V CA 1.289 63.260 62.300 -0.549 0.000 1.049 153 V CB -0.101 31.354 31.823 -0.613 0.000 0.672 153 V HN 0.207 nan 8.190 nan 0.000 0.457 154 F N 0.894 120.581 119.950 -0.438 0.000 2.449 154 F HA 0.396 4.923 4.527 -0.000 0.000 0.329 154 F C -1.592 174.034 175.800 -0.291 0.000 1.245 154 F CA -2.325 55.429 58.000 -0.410 0.000 1.193 154 F CB 0.818 39.408 39.000 -0.683 0.000 1.425 154 F HN 0.069 nan 8.300 nan 0.000 0.544 155 P HA -0.159 nan 4.420 nan 0.000 0.234 155 P C 1.082 178.401 177.300 0.032 0.000 1.167 155 P CA 1.036 64.129 63.100 -0.012 0.000 0.763 155 P CB 0.235 31.925 31.700 -0.017 0.000 0.835 156 E N 0.074 120.301 120.200 0.045 0.000 2.418 156 E HA -0.038 4.312 4.350 -0.000 0.000 0.197 156 E C -0.069 176.570 176.600 0.065 0.000 1.026 156 E CA 0.517 56.956 56.400 0.064 0.000 0.862 156 E CB -1.332 28.410 29.700 0.071 0.000 0.799 156 E HN 0.070 nan 8.360 nan 0.000 0.518 157 T N 2.459 117.034 114.554 0.035 0.000 2.853 157 T HA 0.115 4.465 4.350 -0.000 0.000 0.298 157 T C 0.706 175.435 174.700 0.047 0.000 0.978 157 T CA -0.171 61.938 62.100 0.015 0.000 1.152 157 T CB 1.111 69.968 68.868 -0.019 0.000 0.914 157 T HN 0.011 nan 8.240 nan 0.000 0.539 158 K N 1.004 121.419 120.400 0.025 0.000 2.399 158 K HA 0.454 4.774 4.320 -0.000 0.000 0.196 158 K C 0.508 177.043 176.600 -0.108 0.000 1.103 158 K CA 0.118 56.434 56.287 0.048 0.000 0.986 158 K CB 0.917 33.505 32.500 0.147 0.000 0.952 158 K HN 0.661 nan 8.250 nan 0.000 0.541 159 A N 0.975 123.637 122.820 -0.264 0.000 2.574 159 A HA 0.745 5.065 4.320 -0.000 0.000 0.297 159 A C -1.315 176.116 177.584 -0.254 0.000 1.062 159 A CA -0.651 51.179 52.037 -0.346 0.000 0.686 159 A CB 1.305 19.762 19.000 -0.905 0.000 1.285 159 A HN 0.060 nan 8.150 nan 0.000 0.403 160 I N 1.715 122.163 120.570 -0.205 0.000 2.533 160 I HA 0.379 4.549 4.170 -0.000 0.000 0.290 160 I C -0.609 175.365 176.117 -0.237 0.000 1.056 160 I CA -1.082 60.062 61.300 -0.261 0.000 1.057 160 I CB 2.142 39.874 38.000 -0.446 0.000 1.240 160 I HN 0.371 nan 8.210 nan 0.000 0.423 161 V N 6.820 126.531 119.914 -0.339 0.000 2.583 161 V HA 0.412 4.532 4.120 -0.000 0.000 0.287 161 V C 0.079 175.837 176.094 -0.560 0.000 1.051 161 V CA -0.086 61.936 62.300 -0.463 0.000 1.010 161 V CB 1.297 32.689 31.823 -0.719 0.000 0.988 161 V HN 0.441 nan 8.190 nan 0.000 0.478 162 I N 2.604 122.925 120.570 -0.415 0.000 2.619 162 I HA 0.443 4.613 4.170 -0.000 0.000 0.292 162 I C 0.918 176.869 176.117 -0.277 0.000 1.100 162 I CA -0.540 60.564 61.300 -0.326 0.000 1.043 162 I CB 2.106 39.965 38.000 -0.234 0.000 1.239 162 I HN 0.672 nan 8.210 nan 0.000 0.420 163 G N 5.994 114.661 108.800 -0.222 0.000 3.496 163 G HA2 0.231 4.190 3.960 -0.000 0.000 0.273 163 G HA3 0.231 4.190 3.960 -0.000 0.000 0.273 163 G C 0.206 175.014 174.900 -0.154 0.000 1.279 163 G CA -0.020 44.971 45.100 -0.182 0.000 1.041 163 G HN 0.533 nan 8.290 nan 0.000 0.539 164 I N 0.112 120.594 120.570 -0.147 0.000 2.696 164 I HA 0.407 4.577 4.170 -0.000 0.000 0.284 164 I C 0.151 176.182 176.117 -0.144 0.000 1.129 164 I CA -0.633 60.595 61.300 -0.119 0.000 1.410 164 I CB 0.631 38.566 38.000 -0.109 0.000 1.399 164 I HN 0.083 nan 8.210 nan 0.000 0.579 165 R N 4.599 125.035 120.500 -0.106 0.000 2.803 165 R HA 0.340 4.680 4.340 -0.000 0.000 0.276 165 R C 0.633 176.900 176.300 -0.056 0.000 0.978 165 R CA -0.842 55.194 56.100 -0.106 0.000 0.939 165 R CB 1.132 31.403 30.300 -0.049 0.000 1.179 165 R HN 0.618 nan 8.270 nan 0.000 0.472 166 H N 0.460 119.537 119.070 0.012 0.000 2.457 166 H HA -0.109 4.447 4.556 0.000 0.000 0.297 166 H C 1.548 176.882 175.328 0.010 0.000 1.092 166 H CA 2.218 58.271 56.048 0.007 0.000 1.309 166 H CB 0.067 29.833 29.762 0.005 0.000 1.382 166 H HN 0.665 nan 8.280 nan 0.000 0.535 167 T N -1.446 113.188 114.554 0.133 0.000 3.072 167 T HA -0.044 4.306 4.350 -0.000 0.000 0.266 167 T C 0.585 175.328 174.700 0.070 0.000 1.127 167 T CA 0.025 62.177 62.100 0.086 0.000 1.107 167 T CB 0.081 68.987 68.868 0.065 0.000 0.910 167 T HN 0.042 nan 8.240 nan 0.000 0.513 168 D N 2.860 123.297 120.400 0.063 0.000 2.344 168 D HA 0.285 4.925 4.640 -0.000 0.000 0.244 168 D C -2.494 173.856 176.300 0.082 0.000 1.134 168 D CA -1.940 52.093 54.000 0.055 0.000 0.930 168 D CB 0.474 41.293 40.800 0.032 0.000 1.175 168 D HN 0.118 nan 8.370 nan 0.000 0.437 169 P HA -0.033 nan 4.420 nan 0.000 0.262 169 P C 0.106 177.519 177.300 0.189 0.000 1.182 169 P CA 0.030 63.172 63.100 0.070 0.000 0.761 169 P CB 0.090 31.761 31.700 -0.048 0.000 0.795 170 F N 1.415 121.393 119.950 0.046 0.000 3.069 170 F HA -0.177 4.350 4.527 -0.000 0.000 0.285 170 F C 1.595 177.427 175.800 0.054 0.000 0.827 170 F CA 1.358 59.391 58.000 0.055 0.000 1.108 170 F CB -2.349 36.677 39.000 0.044 0.000 1.252 170 F HN 0.500 nan 8.300 nan 0.000 0.483 171 G N -0.559 108.369 108.800 0.213 0.000 2.777 171 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.211 171 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.211 171 G C 1.297 176.320 174.900 0.205 0.000 1.149 171 G CA 0.610 45.807 45.100 0.162 0.000 0.785 171 G HN 0.517 nan 8.290 nan 0.000 0.536 172 E N 0.355 120.598 120.200 0.072 0.000 2.085 172 E HA -0.207 4.143 4.350 -0.000 0.000 0.194 172 E C 1.202 177.640 176.600 -0.270 0.000 0.994 172 E CA 0.995 57.287 56.400 -0.179 0.000 0.801 172 E CB -0.077 29.375 29.700 -0.413 0.000 0.743 172 E HN 0.649 nan 8.360 nan 0.000 0.453 173 H N -0.625 118.473 119.070 0.047 0.000 2.505 173 H HA 0.272 4.828 4.556 -0.000 0.000 0.289 173 H C -0.240 175.124 175.328 0.061 0.000 1.052 173 H CA -0.477 55.582 56.048 0.019 0.000 1.156 173 H CB 0.200 29.936 29.762 -0.044 0.000 1.507 173 H HN 0.042 nan 8.280 nan 0.000 0.548 174 L N 1.063 122.399 121.223 0.189 0.000 2.453 174 L HA 0.209 4.549 4.340 -0.000 0.000 0.261 174 L C 0.282 177.246 176.870 0.157 0.000 1.179 174 L CA -0.156 54.754 54.840 0.117 0.000 0.813 174 L CB 0.571 42.648 42.059 0.031 0.000 1.110 174 L HN 0.128 nan 8.230 nan 0.000 0.466 175 K N 1.545 121.991 120.400 0.078 0.000 2.443 175 K HA 0.358 4.678 4.320 -0.000 0.000 0.251 175 K C -2.041 174.591 176.600 0.052 0.000 0.972 175 K CA -1.922 54.418 56.287 0.089 0.000 0.833 175 K CB 1.586 34.137 32.500 0.084 0.000 1.317 175 K HN 0.050 nan 8.250 nan 0.000 0.441 176 P HA 0.020 nan 4.420 nan 0.000 0.218 176 P C -0.141 177.198 177.300 0.067 0.000 1.148 176 P CA 1.164 64.296 63.100 0.053 0.000 0.822 176 P CB 0.335 32.076 31.700 0.067 0.000 0.784 177 I N -0.366 120.268 120.570 0.106 0.000 2.500 177 I HA 0.287 4.457 4.170 -0.000 0.000 0.286 177 I C -0.576 175.682 176.117 0.234 0.000 1.063 177 I CA -0.627 60.778 61.300 0.175 0.000 1.062 177 I CB 1.738 39.866 38.000 0.213 0.000 1.223 177 I HN -0.078 nan 8.210 nan 0.000 0.435 178 Q N 4.798 124.745 119.800 0.245 0.000 2.527 178 Q HA 0.501 4.841 4.340 -0.000 0.000 0.280 178 Q C -1.679 174.288 176.000 -0.055 0.000 0.977 178 Q CA -1.285 54.616 55.803 0.164 0.000 0.837 178 Q CB 2.027 30.794 28.738 0.048 0.000 1.454 178 Q HN 0.324 nan 8.270 nan 0.000 0.387 179 K N 1.323 121.547 120.400 -0.292 0.000 2.319 179 K HA 0.178 4.498 4.320 -0.000 0.000 0.265 179 K C 0.151 176.510 176.600 -0.402 0.000 1.000 179 K CA 0.518 56.492 56.287 -0.522 0.000 0.943 179 K CB 0.502 32.694 32.500 -0.512 0.000 0.950 179 K HN 0.771 nan 8.250 nan 0.000 0.485 180 T N -0.711 113.522 114.554 -0.534 0.000 2.724 180 T HA -0.028 4.322 4.350 -0.000 0.000 0.324 180 T C 0.252 174.754 174.700 -0.329 0.000 1.071 180 T CA -0.746 61.018 62.100 -0.561 0.000 1.061 180 T CB 0.390 68.804 68.868 -0.758 0.000 0.990 180 T HN 0.649 nan 8.240 nan 0.000 0.543 181 D N -0.119 120.127 120.400 -0.257 0.000 2.506 181 D HA 0.500 5.140 4.640 -0.000 0.000 0.272 181 D C 1.554 177.856 176.300 0.004 0.000 1.214 181 D CA -0.341 53.599 54.000 -0.101 0.000 1.067 181 D CB 0.101 40.864 40.800 -0.061 0.000 1.117 181 D HN 0.581 nan 8.370 nan 0.000 0.578 182 A N 0.070 122.903 122.820 0.022 0.000 1.978 182 A HA -0.238 4.082 4.320 -0.000 0.000 0.220 182 A C 1.687 179.314 177.584 0.072 0.000 1.170 182 A CA 1.813 53.870 52.037 0.035 0.000 0.636 182 A CB -1.100 17.912 19.000 0.019 0.000 0.810 182 A HN 0.717 nan 8.150 nan 0.000 0.448 183 N N -2.174 116.604 118.700 0.129 0.000 2.461 183 N HA -0.033 4.707 4.740 -0.000 0.000 0.188 183 N C -0.161 175.367 175.510 0.029 0.000 1.134 183 N CA 0.032 53.133 53.050 0.085 0.000 0.878 183 N CB -0.138 38.403 38.487 0.090 0.000 0.972 183 N HN 0.585 nan 8.380 nan 0.000 0.456 184 W N 1.967 123.232 121.300 -0.059 0.000 2.509 184 W HA 0.496 5.156 4.660 -0.000 0.000 0.351 184 W C -1.869 174.610 176.519 -0.067 0.000 1.107 184 W CA -1.788 55.513 57.345 -0.073 0.000 1.264 184 W CB 0.411 29.746 29.460 -0.209 0.000 1.312 184 W HN -0.158 nan 8.180 nan 0.000 0.608 185 P HA -0.077 nan 4.420 nan 0.000 0.269 185 P C -0.491 176.865 177.300 0.094 0.000 1.217 185 P CA 0.089 63.316 63.100 0.211 0.000 0.783 185 P CB 0.689 32.623 31.700 0.390 0.000 0.898 186 D N 1.464 121.927 120.400 0.105 0.000 2.365 186 D HA 0.368 5.008 4.640 -0.000 0.000 0.237 186 D C -0.795 175.573 176.300 0.114 0.000 1.190 186 D CA -0.074 53.922 54.000 -0.007 0.000 0.867 186 D CB -0.699 40.119 40.800 0.029 0.000 1.050 186 D HN 0.251 nan 8.370 nan 0.000 0.491 187 F N 1.231 121.158 119.950 -0.038 0.000 2.779 187 F HA 0.462 4.989 4.527 -0.000 0.000 0.316 187 F C -1.602 174.086 175.800 -0.186 0.000 1.164 187 F CA -1.484 56.482 58.000 -0.056 0.000 0.924 187 F CB 0.672 39.669 39.000 -0.005 0.000 1.348 187 F HN -0.034 nan 8.300 nan 0.000 0.467 188 Y N 1.633 121.975 120.300 0.071 0.000 2.316 188 Y HA 0.505 5.055 4.550 -0.000 0.000 0.331 188 Y C 0.454 176.329 175.900 -0.042 0.000 1.083 188 Y CA -0.278 57.760 58.100 -0.104 0.000 1.206 188 Y CB 1.012 39.271 38.460 -0.335 0.000 1.195 188 Y HN 0.337 nan 8.280 nan 0.000 0.497 189 R N 4.470 124.978 120.500 0.013 0.000 2.298 189 R HA 0.384 4.723 4.340 -0.000 0.000 0.310 189 R C -1.207 175.076 176.300 -0.029 0.000 1.068 189 R CA -0.419 55.660 56.100 -0.035 0.000 0.957 189 R CB 0.504 30.708 30.300 -0.160 0.000 1.003 189 R HN 0.578 nan 8.270 nan 0.000 0.454 190 L N 3.881 125.057 121.223 -0.079 0.000 2.276 190 L HA 0.302 4.642 4.340 -0.000 0.000 0.286 190 L C -0.022 176.793 176.870 -0.091 0.000 1.024 190 L CA -0.233 54.570 54.840 -0.061 0.000 0.826 190 L CB 1.345 43.366 42.059 -0.063 0.000 1.211 190 L HN 0.522 nan 8.230 nan 0.000 0.422 191 Q N 4.713 124.478 119.800 -0.059 0.000 2.965 191 Q HA 0.241 4.581 4.340 -0.000 0.000 0.288 191 Q C -1.989 173.982 176.000 -0.049 0.000 0.974 191 Q CA -1.470 54.278 55.803 -0.092 0.000 0.849 191 Q CB 1.679 30.354 28.738 -0.105 0.000 1.280 191 Q HN 0.379 nan 8.270 nan 0.000 0.441 192 P HA 0.004 nan 4.420 nan 0.000 0.255 192 P C 0.331 177.664 177.300 0.055 0.000 1.248 192 P CA 0.174 63.301 63.100 0.045 0.000 0.807 192 P CB 0.391 32.118 31.700 0.046 0.000 1.150 193 L N -1.222 119.934 121.223 -0.112 0.000 2.728 193 L HA 0.271 4.611 4.340 -0.000 0.000 0.238 193 L C 1.740 178.477 176.870 -0.222 0.000 1.143 193 L CA 0.340 55.002 54.840 -0.297 0.000 0.937 193 L CB -0.593 41.202 42.059 -0.440 0.000 1.225 193 L HN -0.200 nan 8.230 nan 0.000 0.507 194 L N -0.158 120.978 121.223 -0.145 0.000 2.079 194 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 194 L C 2.251 179.033 176.870 -0.147 0.000 1.081 194 L CA 1.383 56.043 54.840 -0.300 0.000 0.752 194 L CB -0.675 41.046 42.059 -0.563 0.000 0.896 194 L HN 0.544 nan 8.230 nan 0.000 0.433 195 H N -3.279 115.861 119.070 0.116 0.000 2.547 195 H HA -0.031 4.525 4.556 -0.000 0.000 0.266 195 H C -0.094 175.307 175.328 0.122 0.000 0.988 195 H CA -0.522 55.622 56.048 0.161 0.000 1.147 195 H CB -0.630 29.190 29.762 0.097 0.000 1.365 195 H HN 0.174 nan 8.280 nan 0.000 0.589 196 W N 2.792 123.826 121.300 -0.443 0.000 2.238 196 W HA 0.268 4.929 4.660 0.000 0.000 0.321 196 W C 0.038 176.474 176.519 -0.139 0.000 1.293 196 W CA -0.188 56.992 57.345 -0.276 0.000 1.204 196 W CB 0.412 29.676 29.460 -0.328 0.000 1.167 196 W HN 0.116 nan 8.180 nan 0.000 0.553 197 N N 1.099 119.847 118.700 0.080 0.000 2.518 197 N HA 0.321 5.061 4.740 -0.000 0.000 0.284 197 N C 0.732 176.275 175.510 0.054 0.000 1.230 197 N CA -0.884 52.204 53.050 0.063 0.000 0.941 197 N CB 0.971 39.486 38.487 0.047 0.000 1.219 197 N HN 0.317 nan 8.380 nan 0.000 0.560 198 L N 1.174 122.411 121.223 0.024 0.000 2.046 198 L HA -0.001 4.338 4.340 -0.000 0.000 0.208 198 L C 1.889 178.766 176.870 0.011 0.000 1.077 198 L CA 1.709 56.508 54.840 -0.069 0.000 0.747 198 L CB -0.950 41.115 42.059 0.011 0.000 0.896 198 L HN 0.749 nan 8.230 nan 0.000 0.432 199 A N -0.609 122.337 122.820 0.210 0.000 1.933 199 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 199 A C 2.044 179.805 177.584 0.296 0.000 1.175 199 A CA 1.967 54.259 52.037 0.424 0.000 0.628 199 A CB -0.933 18.300 19.000 0.388 0.000 0.814 199 A HN 0.684 nan 8.150 nan 0.000 0.444 200 N N 0.039 118.833 118.700 0.157 0.000 2.142 200 N HA -0.091 4.649 4.740 -0.000 0.000 0.186 200 N C 1.512 177.192 175.510 0.283 0.000 1.023 200 N CA 1.317 54.430 53.050 0.106 0.000 0.852 200 N CB -0.192 38.191 38.487 -0.174 0.000 0.998 200 N HN 0.331 nan 8.380 nan 0.000 0.424 201 I N 0.383 121.089 120.570 0.228 0.000 2.127 201 I HA -0.257 3.913 4.170 -0.000 0.000 0.241 201 I C 1.816 177.922 176.117 -0.019 0.000 1.075 201 I CA 1.505 62.841 61.300 0.061 0.000 1.334 201 I CB -1.205 36.622 38.000 -0.288 0.000 1.040 201 I HN 0.354 nan 8.210 nan 0.000 0.405 202 W N 0.683 121.902 121.300 -0.135 0.000 2.358 202 W HA -0.193 4.467 4.660 -0.000 0.000 0.303 202 W C 3.070 179.243 176.519 -0.577 0.000 1.208 202 W CA 0.862 57.945 57.345 -0.437 0.000 1.274 202 W CB -0.613 28.404 29.460 -0.737 0.000 1.138 202 W HN 0.054 nan 8.180 nan 0.000 0.515 203 S N 0.401 115.957 115.700 -0.241 0.000 2.353 203 S HA -0.276 4.194 4.470 -0.000 0.000 0.222 203 S C 1.744 176.500 174.600 0.260 0.000 1.035 203 S CA 1.654 59.898 58.200 0.073 0.000 1.025 203 S CB -0.677 62.772 63.200 0.415 0.000 0.902 203 S HN 0.246 nan 8.310 nan 0.000 0.440 204 F N 1.372 121.355 119.950 0.055 0.000 2.146 204 F HA 0.081 4.608 4.527 -0.000 0.000 0.298 204 F C 1.879 177.713 175.800 0.057 0.000 1.096 204 F CA 1.225 59.186 58.000 -0.065 0.000 1.275 204 F CB -0.534 38.405 39.000 -0.101 0.000 1.008 204 F HN 0.289 nan 8.300 nan 0.000 0.480 205 L N 0.117 121.391 121.223 0.086 0.000 2.093 205 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 205 L C 2.053 178.874 176.870 -0.082 0.000 1.085 205 L CA 1.697 56.533 54.840 -0.007 0.000 0.755 205 L CB -0.807 41.293 42.059 0.068 0.000 0.904 205 L HN 0.199 nan 8.230 nan 0.000 0.435 206 L N -2.090 119.076 121.223 -0.095 0.000 2.056 206 L HA -0.238 4.102 4.340 -0.000 0.000 0.207 206 L C 2.454 179.279 176.870 -0.075 0.000 1.078 206 L CA 1.369 56.101 54.840 -0.180 0.000 0.749 206 L CB -0.760 41.134 42.059 -0.276 0.000 0.901 206 L HN 0.315 nan 8.230 nan 0.000 0.433 207 Y N 0.909 121.166 120.300 -0.072 0.000 2.274 207 Y HA -0.297 4.253 4.550 0.000 0.000 0.290 207 Y C 2.890 178.725 175.900 -0.109 0.000 1.145 207 Y CA 1.409 59.504 58.100 -0.008 0.000 1.203 207 Y CB -0.236 38.361 38.460 0.228 0.000 0.984 207 Y HN 0.279 nan 8.280 nan 0.000 0.533 208 S N 0.064 115.625 115.700 -0.233 0.000 2.419 208 S HA -0.247 4.223 4.470 -0.000 0.000 0.235 208 S C 1.400 175.895 174.600 -0.175 0.000 1.019 208 S CA 1.174 59.199 58.200 -0.291 0.000 0.982 208 S CB -0.651 62.357 63.200 -0.320 0.000 0.789 208 S HN 0.706 nan 8.310 nan 0.000 0.490 209 N N 0.847 119.446 118.700 -0.169 0.000 2.741 209 N HA -0.138 4.602 4.740 -0.000 0.000 0.250 209 N C -1.010 174.557 175.510 0.094 0.000 1.115 209 N CA 1.049 54.029 53.050 -0.117 0.000 0.724 209 N CB -1.475 36.822 38.487 -0.317 0.000 1.090 209 N HN 0.640 nan 8.380 nan 0.000 0.558 210 E N 0.384 120.646 120.200 0.104 0.000 2.318 210 E HA 0.346 4.696 4.350 -0.000 0.000 0.265 210 E C -2.014 174.692 176.600 0.176 0.000 1.069 210 E CA -1.377 55.131 56.400 0.181 0.000 0.893 210 E CB 0.264 30.095 29.700 0.217 0.000 1.076 210 E HN 0.255 nan 8.360 nan 0.000 0.414 211 P HA 0.170 nan 4.420 nan 0.000 0.268 211 P C -0.274 177.290 177.300 0.440 0.000 1.205 211 P CA 0.338 63.602 63.100 0.274 0.000 0.771 211 P CB 0.549 32.395 31.700 0.243 0.000 0.858 212 I N 1.803 122.574 120.570 0.335 0.000 2.474 212 I HA 0.194 4.364 4.170 -0.000 0.000 0.294 212 I C 0.745 176.813 176.117 -0.082 0.000 1.005 212 I CA -1.112 60.320 61.300 0.220 0.000 1.113 212 I CB 1.928 40.060 38.000 0.219 0.000 1.289 212 I HN 0.407 nan 8.210 nan 0.000 0.436 213 C N 5.674 124.539 119.300 -0.724 0.000 2.538 213 C HA -0.035 4.425 4.460 -0.000 0.000 0.408 213 C C 1.727 176.567 174.990 -0.249 0.000 1.421 213 C CA 0.134 58.574 59.018 -0.963 0.000 1.642 213 C CB -0.558 26.575 27.740 -1.012 0.000 2.553 213 C HN 0.881 nan 8.230 nan 0.000 0.604 214 E N 2.770 122.880 120.200 -0.149 0.000 2.418 214 E HA -0.111 4.239 4.350 -0.000 0.000 0.197 214 E C 1.781 178.391 176.600 0.017 0.000 1.026 214 E CA 0.685 57.120 56.400 0.059 0.000 0.862 214 E CB 0.046 29.821 29.700 0.126 0.000 0.799 214 E HN 0.805 nan 8.360 nan 0.000 0.518 215 L N -0.073 120.949 121.223 -0.335 0.000 2.079 215 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 215 L C 2.017 178.802 176.870 -0.142 0.000 1.081 215 L CA 1.207 55.729 54.840 -0.529 0.000 0.752 215 L CB -0.537 40.777 42.059 -1.241 0.000 0.896 215 L HN 0.201 nan 8.230 nan 0.000 0.433 216 Y N -0.422 119.923 120.300 0.075 0.000 2.293 216 Y HA -0.224 4.326 4.550 -0.000 0.000 0.291 216 Y C 2.748 178.647 175.900 -0.002 0.000 1.137 216 Y CA 1.039 59.252 58.100 0.189 0.000 1.202 216 Y CB -0.538 38.167 38.460 0.408 0.000 0.990 216 Y HN 0.075 nan 8.280 nan 0.000 0.537 217 R N -0.099 120.536 120.500 0.225 0.000 2.120 217 R HA -0.162 4.178 4.340 -0.000 0.000 0.234 217 R C 1.006 177.199 176.300 -0.177 0.000 1.123 217 R CA 1.539 57.624 56.100 -0.025 0.000 0.975 217 R CB -0.990 29.417 30.300 0.179 0.000 0.866 217 R HN 0.427 nan 8.270 nan 0.000 0.446 218 Y N -1.315 118.991 120.300 0.010 0.000 2.470 218 Y HA 0.271 4.821 4.550 -0.000 0.000 0.284 218 Y C 1.345 177.265 175.900 0.033 0.000 1.188 218 Y CA 0.420 58.545 58.100 0.042 0.000 1.269 218 Y CB 0.865 39.375 38.460 0.083 0.000 1.094 218 Y HN 0.339 nan 8.280 nan 0.000 0.518 219 G N -0.912 107.946 108.800 0.096 0.000 2.184 219 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.206 219 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.206 219 G C 0.054 174.946 174.900 -0.015 0.000 0.995 219 G CA -0.729 44.371 45.100 0.000 0.000 0.651 219 G HN 0.187 nan 8.290 nan 0.000 0.511 220 F N 1.383 121.312 119.950 -0.036 0.000 2.506 220 F HA 0.434 4.961 4.527 -0.000 0.000 0.351 220 F C 1.895 177.884 175.800 0.316 0.000 1.136 220 F CA 1.333 59.346 58.000 0.022 0.000 1.298 220 F CB 1.330 40.232 39.000 -0.163 0.000 1.145 220 F HN 0.113 nan 8.300 nan 0.000 0.593 221 T N -2.866 111.983 114.554 0.491 0.000 3.087 221 T HA 0.245 4.595 4.350 -0.000 0.000 0.283 221 T C 0.033 175.023 174.700 0.483 0.000 0.956 221 T CA -0.163 62.288 62.100 0.585 0.000 0.894 221 T CB 0.265 69.396 68.868 0.439 0.000 1.160 221 T HN 0.449 nan 8.240 nan 0.000 0.532 222 S N 0.549 116.502 115.700 0.421 0.000 2.543 222 S HA 0.651 5.121 4.470 -0.000 0.000 0.273 222 S C -1.896 172.870 174.600 0.276 0.000 1.152 222 S CA -0.834 57.550 58.200 0.307 0.000 0.910 222 S CB 1.035 64.361 63.200 0.209 0.000 1.105 222 S HN 0.390 nan 8.310 nan 0.000 0.465 223 L N 4.535 125.880 121.223 0.203 0.000 2.301 223 L HA 0.598 4.938 4.340 -0.000 0.000 0.278 223 L C 0.971 177.969 176.870 0.213 0.000 1.022 223 L CA -0.603 54.326 54.840 0.149 0.000 0.854 223 L CB 0.925 42.971 42.059 -0.022 0.000 1.226 223 L HN 0.784 nan 8.230 nan 0.000 0.429 224 G N 2.241 111.206 108.800 0.274 0.000 2.695 224 G HA2 0.237 4.197 3.960 -0.000 0.000 0.213 224 G HA3 0.237 4.197 3.960 -0.000 0.000 0.213 224 G C -0.194 174.848 174.900 0.236 0.000 1.406 224 G CA -0.593 44.638 45.100 0.219 0.000 1.049 224 G HN 0.654 nan 8.290 nan 0.000 0.573 225 N N -1.624 117.133 118.700 0.095 0.000 2.381 225 N HA 0.143 4.883 4.740 -0.000 0.000 0.254 225 N C 1.004 176.372 175.510 -0.237 0.000 1.264 225 N CA -0.285 52.726 53.050 -0.065 0.000 0.942 225 N CB 1.161 39.599 38.487 -0.081 0.000 1.190 225 N HN 0.090 nan 8.380 nan 0.000 0.495 226 V N -0.086 119.482 119.914 -0.577 0.000 2.490 226 V HA -0.181 3.939 4.120 -0.000 0.000 0.250 226 V C 1.397 177.340 176.094 -0.251 0.000 1.061 226 V CA 1.837 63.660 62.300 -0.794 0.000 1.064 226 V CB -0.980 30.443 31.823 -0.667 0.000 0.670 226 V HN 0.682 nan 8.190 nan 0.000 0.461 227 E N -0.672 119.440 120.200 -0.146 0.000 2.447 227 E HA 0.010 4.360 4.350 -0.000 0.000 0.195 227 E C 1.717 178.313 176.600 -0.008 0.000 1.028 227 E CA 0.229 56.594 56.400 -0.059 0.000 0.876 227 E CB 0.202 29.866 29.700 -0.060 0.000 0.885 227 E HN 0.629 nan 8.360 nan 0.000 0.500 228 E N -0.624 119.584 120.200 0.014 0.000 2.526 228 E HA 0.146 4.496 4.350 -0.000 0.000 0.208 228 E C -0.496 176.164 176.600 0.102 0.000 0.997 228 E CA 0.141 56.568 56.400 0.045 0.000 0.961 228 E CB 1.101 30.819 29.700 0.030 0.000 1.030 228 E HN -0.073 nan 8.360 nan 0.000 0.483 229 T N 0.917 115.586 114.554 0.191 0.000 2.824 229 T HA 0.569 4.919 4.350 -0.000 0.000 0.282 229 T C -0.519 174.359 174.700 0.297 0.000 0.993 229 T CA -0.496 61.785 62.100 0.302 0.000 0.967 229 T CB 1.455 70.658 68.868 0.558 0.000 0.960 229 T HN -0.045 nan 8.240 nan 0.000 0.441 230 L N 2.914 124.119 121.223 -0.030 0.000 2.303 230 L HA 0.571 4.911 4.340 -0.000 0.000 0.256 230 L C -2.458 173.776 176.870 -1.061 0.000 1.034 230 L CA -3.030 51.564 54.840 -0.409 0.000 0.832 230 L CB 2.318 44.236 42.059 -0.236 0.000 1.403 230 L HN 0.344 nan 8.230 nan 0.000 0.419 231 P HA -0.055 nan 4.420 nan 0.000 0.267 231 P C -0.970 175.911 177.300 -0.699 0.000 1.201 231 P CA -0.105 62.193 63.100 -1.337 0.000 0.775 231 P CB 0.298 30.977 31.700 -1.702 0.000 0.854 232 N N 3.360 121.857 118.700 -0.337 0.000 2.452 232 N HA 0.026 4.766 4.740 -0.000 0.000 0.266 232 N C -1.394 174.178 175.510 0.103 0.000 1.175 232 N CA -1.644 51.387 53.050 -0.031 0.000 0.945 232 N CB 0.425 38.986 38.487 0.123 0.000 1.063 232 N HN 0.221 nan 8.380 nan 0.000 0.472 233 P HA -0.122 nan 4.420 nan 0.000 0.222 233 P C 0.578 177.859 177.300 -0.032 0.000 1.147 233 P CA 1.298 64.431 63.100 0.055 0.000 0.790 233 P CB 0.090 31.728 31.700 -0.103 0.000 0.780 234 H N -0.781 118.366 119.070 0.129 0.000 2.555 234 H HA 0.156 4.712 4.556 -0.000 0.000 0.269 234 H C 1.587 176.996 175.328 0.136 0.000 0.988 234 H CA 0.614 56.729 56.048 0.110 0.000 1.178 234 H CB -0.029 29.790 29.762 0.096 0.000 1.373 234 H HN 0.242 nan 8.280 nan 0.000 0.588 235 L N 0.458 121.851 121.223 0.283 0.000 2.667 235 L HA 0.151 4.491 4.340 -0.000 0.000 0.232 235 L C 1.071 178.100 176.870 0.264 0.000 1.138 235 L CA -0.132 54.898 54.840 0.317 0.000 0.921 235 L CB 0.369 42.616 42.059 0.313 0.000 1.180 235 L HN -0.071 nan 8.230 nan 0.000 0.487 236 R N 2.073 122.613 120.500 0.067 0.000 2.489 236 R HA 0.077 4.417 4.340 -0.000 0.000 0.287 236 R C -0.130 176.046 176.300 -0.207 0.000 1.053 236 R CA 0.101 55.986 56.100 -0.360 0.000 1.036 236 R CB 0.564 30.672 30.300 -0.319 0.000 0.966 236 R HN 0.069 nan 8.270 nan 0.000 0.432 237 K N 2.861 123.036 120.400 -0.375 0.000 2.249 237 K HA 0.089 4.409 4.320 -0.000 0.000 0.280 237 K C -0.862 175.619 176.600 -0.198 0.000 1.033 237 K CA -0.069 56.040 56.287 -0.297 0.000 0.946 237 K CB 0.959 33.177 32.500 -0.470 0.000 1.005 237 K HN 0.531 nan 8.250 nan 0.000 0.469 238 D N 1.617 121.953 120.400 -0.107 0.000 2.964 238 D HA 0.087 4.727 4.640 -0.000 0.000 0.234 238 D C -1.244 175.024 176.300 -0.054 0.000 1.223 238 D CA -0.804 53.147 54.000 -0.083 0.000 0.889 238 D CB 1.065 41.830 40.800 -0.059 0.000 1.609 238 D HN 0.309 nan 8.370 nan 0.000 0.523 239 K N 2.609 122.975 120.400 -0.057 0.000 2.414 239 K HA 0.208 4.528 4.320 -0.000 0.000 0.272 239 K C 0.141 176.727 176.600 -0.023 0.000 0.993 239 K CA -0.414 55.849 56.287 -0.040 0.000 0.964 239 K CB 0.367 32.843 32.500 -0.041 0.000 0.925 239 K HN 0.431 nan 8.250 nan 0.000 0.487 240 N N -0.526 118.166 118.700 -0.013 0.000 2.778 240 N HA -0.169 4.571 4.740 -0.000 0.000 0.249 240 N C -1.102 174.408 175.510 0.001 0.000 1.069 240 N CA 1.192 54.239 53.050 -0.005 0.000 0.831 240 N CB -1.041 37.441 38.487 -0.008 0.000 1.142 240 N HN 0.640 nan 8.380 nan 0.000 0.573 241 S N 0.251 115.953 115.700 0.004 0.000 2.525 241 S HA 0.218 4.688 4.470 -0.000 0.000 0.278 241 S C 0.544 175.162 174.600 0.029 0.000 1.234 241 S CA -0.343 57.867 58.200 0.018 0.000 1.058 241 S CB 2.200 65.415 63.200 0.025 0.000 0.983 241 S HN 0.230 nan 8.310 nan 0.000 0.495 242 T N 4.703 119.274 114.554 0.029 0.000 2.871 242 T HA 0.146 4.496 4.350 -0.000 0.000 0.296 242 T C -2.283 172.448 174.700 0.052 0.000 0.998 242 T CA -1.059 61.061 62.100 0.033 0.000 1.162 242 T CB -0.300 68.583 68.868 0.024 0.000 0.947 242 T HN 0.248 nan 8.240 nan 0.000 0.536 243 P HA 0.129 nan 4.420 nan 0.000 0.266 243 P C -0.129 177.188 177.300 0.028 0.000 1.193 243 P CA -0.233 62.941 63.100 0.123 0.000 0.770 243 P CB 0.330 32.109 31.700 0.132 0.000 0.836 244 L N 2.255 123.388 121.223 -0.149 0.000 2.467 244 L HA 0.160 4.500 4.340 -0.000 0.000 0.270 244 L C 1.050 177.908 176.870 -0.020 0.000 1.205 244 L CA 0.130 54.820 54.840 -0.249 0.000 0.828 244 L CB 0.069 41.717 42.059 -0.685 0.000 1.101 244 L HN 0.319 nan 8.230 nan 0.000 0.479 245 K N 2.150 122.570 120.400 0.034 0.000 2.156 245 K HA 0.507 4.827 4.320 -0.000 0.000 0.250 245 K C -1.020 175.538 176.600 -0.069 0.000 0.955 245 K CA -0.996 55.322 56.287 0.053 0.000 0.855 245 K CB 2.155 34.651 32.500 -0.006 0.000 1.101 245 K HN 0.189 nan 8.250 nan 0.000 0.434 246 L N 2.371 123.499 121.223 -0.158 0.000 2.275 246 L HA 0.238 4.578 4.340 -0.000 0.000 0.288 246 L C 0.350 177.003 176.870 -0.361 0.000 1.046 246 L CA 0.161 54.724 54.840 -0.462 0.000 0.805 246 L CB 0.779 42.623 42.059 -0.359 0.000 1.193 246 L HN 0.549 nan 8.230 nan 0.000 0.426 247 N N 3.783 122.111 118.700 -0.619 0.000 2.336 247 N HA 0.054 4.794 4.740 -0.000 0.000 0.189 247 N C -0.305 174.688 175.510 -0.862 0.000 1.113 247 N CA 0.625 53.200 53.050 -0.792 0.000 0.858 247 N CB 0.263 38.091 38.487 -1.099 0.000 0.970 247 N HN 0.560 nan 8.380 nan 0.000 0.471 248 F N 0.069 120.029 119.950 0.017 0.000 2.805 248 F HA 0.292 4.819 4.527 -0.000 0.000 0.317 248 F C 1.750 177.595 175.800 0.074 0.000 1.146 248 F CA -0.877 57.167 58.000 0.073 0.000 1.265 248 F CB -0.028 38.998 39.000 0.043 0.000 0.992 248 F HN -0.063 nan 8.300 nan 0.000 0.511 249 E N 0.365 120.649 120.200 0.141 0.000 2.085 249 E HA -0.267 4.083 4.350 -0.000 0.000 0.194 249 E C 1.955 178.653 176.600 0.163 0.000 0.994 249 E CA 1.960 58.436 56.400 0.126 0.000 0.801 249 E CB -0.102 29.652 29.700 0.090 0.000 0.743 249 E HN 0.574 nan 8.360 nan 0.000 0.453 250 W N 1.407 122.744 121.300 0.061 0.000 2.358 250 W HA -0.163 4.497 4.660 0.000 0.000 0.303 250 W C 1.912 178.499 176.519 0.113 0.000 1.208 250 W CA 1.866 59.251 57.345 0.066 0.000 1.274 250 W CB 0.051 29.538 29.460 0.045 0.000 1.138 250 W HN 0.103 nan 8.180 nan 0.000 0.515 251 E N 0.280 120.759 120.200 0.465 0.000 2.077 251 E HA -0.226 4.124 4.350 -0.000 0.000 0.193 251 E C 2.029 178.680 176.600 0.085 0.000 0.989 251 E CA 2.160 58.800 56.400 0.400 0.000 0.800 251 E CB -0.567 29.432 29.700 0.498 0.000 0.746 251 E HN 0.350 nan 8.360 nan 0.000 0.452 252 I N 0.747 121.332 120.570 0.026 0.000 2.252 252 I HA -0.235 3.935 4.170 -0.000 0.000 0.245 252 I C 2.034 178.061 176.117 -0.151 0.000 1.102 252 I CA 1.205 62.456 61.300 -0.081 0.000 1.385 252 I CB -0.220 37.747 38.000 -0.056 0.000 1.064 252 I HN 0.104 nan 8.210 nan 0.000 0.414 253 E N 0.711 120.805 120.200 -0.177 0.000 2.204 253 E HA -0.161 4.189 4.350 -0.000 0.000 0.194 253 E C 0.734 177.120 176.600 -0.356 0.000 0.989 253 E CA 1.009 57.269 56.400 -0.234 0.000 0.824 253 E CB -0.092 29.482 29.700 -0.210 0.000 0.756 253 E HN 0.527 nan 8.360 nan 0.000 0.477 254 N N 0.540 118.921 118.700 -0.532 0.000 2.275 254 N HA 0.033 4.773 4.740 -0.000 0.000 0.236 254 N C -0.565 174.682 175.510 -0.438 0.000 1.154 254 N CA -0.241 52.435 53.050 -0.624 0.000 0.866 254 N CB 0.458 38.138 38.487 -1.346 0.000 1.093 254 N HN 0.094 nan 8.380 nan 0.000 0.515 255 R N -0.038 120.223 120.500 -0.399 0.000 2.784 255 R HA 0.012 4.352 4.340 -0.000 0.000 0.266 255 R C -0.503 175.441 176.300 -0.594 0.000 1.044 255 R CA -0.334 55.445 56.100 -0.536 0.000 1.151 255 R CB 0.219 30.301 30.300 -0.364 0.000 1.037 255 R HN 0.109 nan 8.270 nan 0.000 0.478 256 Y N 1.985 121.741 120.300 -0.908 0.000 2.632 256 Y HA 0.022 4.572 4.550 -0.000 0.000 0.329 256 Y C -0.112 175.457 175.900 -0.551 0.000 1.174 256 Y CA 0.457 58.169 58.100 -0.647 0.000 1.469 256 Y CB 0.648 38.773 38.460 -0.559 0.000 1.242 256 Y HN 0.445 nan 8.280 nan 0.000 0.540 257 K N 5.888 125.765 120.400 -0.873 0.000 2.218 257 K HA 0.177 4.497 4.320 -0.000 0.000 0.276 257 K C -0.756 175.510 176.600 -0.557 0.000 1.022 257 K CA -0.358 55.554 56.287 -0.625 0.000 0.946 257 K CB 0.690 32.936 32.500 -0.423 0.000 1.000 257 K HN 0.812 nan 8.250 nan 0.000 0.468 258 H N 0.303 119.253 119.070 -0.200 0.000 2.559 258 H HA 0.149 4.705 4.556 -0.000 0.000 0.343 258 H C 0.138 175.406 175.328 -0.100 0.000 1.209 258 H CA -0.993 54.990 56.048 -0.107 0.000 1.287 258 H CB 1.392 31.127 29.762 -0.046 0.000 1.650 258 H HN 0.661 nan 8.280 nan 0.000 0.567 259 N N -0.795 117.956 118.700 0.085 0.000 2.989 259 N HA 0.089 4.829 4.740 -0.000 0.000 0.338 259 N C 0.422 175.932 175.510 0.000 0.000 1.369 259 N CA -0.706 52.352 53.050 0.014 0.000 0.794 259 N CB 0.348 38.834 38.487 -0.002 0.000 1.359 259 N HN 0.598 nan 8.380 nan 0.000 0.609 260 E N -0.886 119.305 120.200 -0.016 0.000 2.110 260 E HA -0.078 4.272 4.350 -0.000 0.000 0.193 260 E C 1.435 178.010 176.600 -0.042 0.000 0.988 260 E CA 1.054 57.439 56.400 -0.025 0.000 0.804 260 E CB -0.117 29.569 29.700 -0.023 0.000 0.745 260 E HN 0.338 nan 8.360 nan 0.000 0.458 261 V N 0.790 120.676 119.914 -0.047 0.000 2.548 261 V HA -0.165 3.955 4.120 -0.000 0.000 0.249 261 V C 2.314 178.345 176.094 -0.105 0.000 1.055 261 V CA 2.029 64.288 62.300 -0.068 0.000 1.065 261 V CB -0.306 31.480 31.823 -0.063 0.000 0.681 261 V HN 0.477 nan 8.190 nan 0.000 0.462 262 T N -3.759 110.725 114.554 -0.118 0.000 3.023 262 T HA 0.180 4.530 4.350 -0.000 0.000 0.253 262 T C 0.709 175.164 174.700 -0.408 0.000 1.038 262 T CA -0.287 61.668 62.100 -0.243 0.000 0.962 262 T CB 0.107 68.861 68.868 -0.190 0.000 1.018 262 T HN 0.179 nan 8.240 nan 0.000 0.521 263 K N 2.074 122.362 120.400 -0.186 0.000 2.485 263 K HA 0.493 4.813 4.320 -0.000 0.000 0.277 263 K C -0.105 176.409 176.600 -0.143 0.000 0.990 263 K CA 0.283 56.513 56.287 -0.095 0.000 0.994 263 K CB 0.274 32.765 32.500 -0.015 0.000 0.906 263 K HN 0.476 nan 8.250 nan 0.000 0.488 264 A N 3.420 126.214 122.820 -0.044 0.000 2.340 264 A HA 0.411 4.731 4.320 -0.000 0.000 0.331 264 A C -0.840 176.741 177.584 -0.005 0.000 1.140 264 A CA -0.775 51.232 52.037 -0.050 0.000 0.801 264 A CB 0.616 19.610 19.000 -0.011 0.000 1.234 264 A HN 0.807 nan 8.150 nan 0.000 0.469 265 E N 1.901 122.086 120.200 -0.026 0.000 2.243 265 E HA 0.596 4.946 4.350 -0.000 0.000 0.260 265 E C -2.582 174.029 176.600 0.018 0.000 0.985 265 E CA -2.176 54.223 56.400 -0.003 0.000 0.858 265 E CB 0.407 30.098 29.700 -0.015 0.000 1.210 265 E HN 0.416 nan 8.360 nan 0.000 0.411 266 P HA 0.097 nan 4.420 nan 0.000 0.264 266 P C -0.501 176.838 177.300 0.064 0.000 1.193 266 P CA 0.388 63.527 63.100 0.064 0.000 0.763 266 P CB 0.383 32.119 31.700 0.059 0.000 0.810 267 I N 5.553 126.191 120.570 0.113 0.000 2.337 267 I HA 0.229 4.399 4.170 -0.000 0.000 0.285 267 I C -2.086 174.122 176.117 0.151 0.000 1.041 267 I CA -2.380 58.997 61.300 0.128 0.000 1.199 267 I CB 1.233 39.341 38.000 0.180 0.000 1.370 267 I HN 0.111 nan 8.210 nan 0.000 0.470 268 P HA 0.187 nan 4.420 nan 0.000 0.274 268 P C 0.112 177.447 177.300 0.058 0.000 1.231 268 P CA -0.428 62.721 63.100 0.083 0.000 0.790 268 P CB 0.968 32.702 31.700 0.056 0.000 0.951 269 I N 1.062 121.650 120.570 0.029 0.000 2.880 269 I HA 0.058 4.228 4.170 -0.000 0.000 0.296 269 I C 0.350 176.438 176.117 -0.049 0.000 1.220 269 I CA -0.040 61.224 61.300 -0.060 0.000 1.435 269 I CB 0.455 38.347 38.000 -0.180 0.000 1.339 269 I HN 0.377 nan 8.210 nan 0.000 0.583 270 A N 5.713 128.499 122.820 -0.057 0.000 2.425 270 A HA 0.114 4.434 4.320 -0.000 0.000 0.249 270 A C 0.867 178.426 177.584 -0.042 0.000 1.084 270 A CA -0.387 51.633 52.037 -0.029 0.000 0.781 270 A CB 0.298 19.293 19.000 -0.008 0.000 1.019 270 A HN 0.870 nan 8.150 nan 0.000 0.490 271 D N 1.019 121.406 120.400 -0.022 0.000 2.149 271 D HA -0.193 4.447 4.640 -0.000 0.000 0.198 271 D C 1.933 178.222 176.300 -0.019 0.000 0.990 271 D CA 1.955 55.942 54.000 -0.021 0.000 0.839 271 D CB -0.064 40.732 40.800 -0.006 0.000 0.948 271 D HN 0.901 nan 8.370 nan 0.000 0.460 272 E N 0.592 120.788 120.200 -0.007 0.000 2.204 272 E HA -0.174 4.176 4.350 -0.000 0.000 0.195 272 E C 1.000 177.607 176.600 0.011 0.000 0.990 272 E CA 0.988 57.390 56.400 0.004 0.000 0.821 272 E CB -0.095 29.611 29.700 0.010 0.000 0.750 272 E HN 0.193 nan 8.360 nan 0.000 0.477 273 D N 0.961 121.361 120.400 0.000 0.000 2.162 273 D HA -0.073 4.567 4.640 -0.000 0.000 0.203 273 D C 2.044 178.299 176.300 -0.076 0.000 0.967 273 D CA 0.443 54.445 54.000 0.003 0.000 0.840 273 D CB -0.157 40.626 40.800 -0.027 0.000 0.972 273 D HN 0.158 nan 8.370 nan 0.000 0.482 274 L N 1.077 122.219 121.223 -0.136 0.000 2.046 274 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 274 L C 2.208 179.037 176.870 -0.068 0.000 1.077 274 L CA 1.358 56.084 54.840 -0.190 0.000 0.747 274 L CB -0.552 41.409 42.059 -0.164 0.000 0.896 274 L HN -0.157 nan 8.230 nan 0.000 0.432 275 V N -0.048 119.852 119.914 -0.024 0.000 2.343 275 V HA -0.318 3.802 4.120 -0.000 0.000 0.247 275 V C 2.665 178.777 176.094 0.030 0.000 1.051 275 V CA 2.143 64.450 62.300 0.011 0.000 1.036 275 V CB -0.726 31.104 31.823 0.013 0.000 0.654 275 V HN 0.549 nan 8.190 nan 0.000 0.451 276 K N -0.023 120.396 120.400 0.032 0.000 2.057 276 K HA -0.136 4.184 4.320 -0.000 0.000 0.206 276 K C 2.073 178.717 176.600 0.074 0.000 1.050 276 K CA 1.672 57.993 56.287 0.057 0.000 0.935 276 K CB -0.207 32.342 32.500 0.082 0.000 0.715 276 K HN 0.425 nan 8.250 nan 0.000 0.439 277 I N 1.103 121.713 120.570 0.066 0.000 2.315 277 I HA -0.202 3.968 4.170 -0.000 0.000 0.248 277 I C 1.824 178.017 176.117 0.126 0.000 1.117 277 I CA 1.243 62.602 61.300 0.098 0.000 1.404 277 I CB -0.118 37.923 38.000 0.068 0.000 1.071 277 I HN 0.224 nan 8.210 nan 0.000 0.419 278 E N 0.316 120.576 120.200 0.100 0.000 2.418 278 E HA -0.164 4.186 4.350 -0.000 0.000 0.197 278 E C 1.479 178.155 176.600 0.128 0.000 1.026 278 E CA 0.391 56.862 56.400 0.118 0.000 0.862 278 E CB -0.199 29.556 29.700 0.092 0.000 0.799 278 E HN 0.470 nan 8.360 nan 0.000 0.518 279 N N 0.513 119.286 118.700 0.122 0.000 2.336 279 N HA 0.015 4.755 4.740 -0.000 0.000 0.189 279 N C 1.328 176.943 175.510 0.174 0.000 1.113 279 N CA -0.118 53.022 53.050 0.151 0.000 0.858 279 N CB 0.305 38.843 38.487 0.085 0.000 0.970 279 N HN 0.156 nan 8.380 nan 0.000 0.471 280 L N -0.347 120.976 121.223 0.166 0.000 2.376 280 L HA -0.009 4.330 4.340 -0.000 0.000 0.219 280 L C 0.389 177.392 176.870 0.222 0.000 1.133 280 L CA 0.768 55.691 54.840 0.139 0.000 0.816 280 L CB -0.449 41.716 42.059 0.177 0.000 0.933 280 L HN 0.401 nan 8.230 nan 0.000 0.449 281 H N -1.821 117.275 119.070 0.043 0.000 3.415 281 H HA -0.122 4.434 4.556 -0.000 0.000 0.213 281 H C -0.247 175.069 175.328 -0.020 0.000 1.091 281 H CA 0.280 56.334 56.048 0.009 0.000 1.182 281 H CB -0.641 29.125 29.762 0.005 0.000 1.160 281 H HN 0.387 nan 8.280 nan 0.000 0.319 282 E N 1.050 121.306 120.200 0.094 0.000 2.356 282 E HA 0.327 4.677 4.350 -0.000 0.000 0.275 282 E C -0.750 175.773 176.600 -0.128 0.000 0.904 282 E CA -0.591 55.757 56.400 -0.086 0.000 0.757 282 E CB 2.738 32.357 29.700 -0.136 0.000 1.232 282 E HN 0.156 nan 8.360 nan 0.000 0.442 283 D N 0.272 120.485 120.400 -0.313 0.000 2.299 283 D HA 0.494 5.134 4.640 -0.000 0.000 0.243 283 D C -1.372 174.584 176.300 -0.574 0.000 0.982 283 D CA -0.296 53.555 54.000 -0.249 0.000 0.924 283 D CB 0.880 41.555 40.800 -0.209 0.000 1.238 283 D HN 0.242 nan 8.370 nan 0.000 0.484 284 Y N 0.522 120.708 120.300 -0.189 0.000 2.477 284 Y HA 0.360 4.910 4.550 -0.000 0.000 0.347 284 Y C -0.441 175.275 175.900 -0.307 0.000 0.981 284 Y CA -1.072 56.912 58.100 -0.193 0.000 1.033 284 Y CB 1.140 39.539 38.460 -0.101 0.000 1.245 284 Y HN 0.274 nan 8.280 nan 0.000 0.455 285 Y N 3.580 123.781 120.300 -0.166 0.000 2.550 285 Y HA 0.089 4.639 4.550 0.000 0.000 0.343 285 Y C -1.810 173.901 175.900 -0.316 0.000 1.245 285 Y CA -1.359 56.508 58.100 -0.387 0.000 1.462 285 Y CB -0.131 37.977 38.460 -0.586 0.000 1.340 285 Y HN 0.317 nan 8.280 nan 0.000 0.604 286 P HA -0.007 nan 4.420 nan 0.000 0.272 286 P C 0.591 177.502 177.300 -0.649 0.000 1.240 286 P CA 0.138 62.824 63.100 -0.691 0.000 0.791 286 P CB 0.687 31.522 31.700 -1.442 0.000 0.978 287 G N 0.218 108.633 108.800 -0.643 0.000 2.448 287 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.219 287 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.219 287 G C 0.850 175.363 174.900 -0.645 0.000 1.127 287 G CA 0.174 45.112 45.100 -0.269 0.000 0.766 287 G HN 0.696 nan 8.290 nan 0.000 0.552 288 W N -1.351 119.268 121.300 -1.135 0.000 3.077 288 W HA 0.378 5.038 4.660 -0.000 0.000 0.245 288 W C 1.003 177.275 176.519 -0.412 0.000 1.316 288 W CA -0.715 55.710 57.345 -1.533 0.000 1.537 288 W CB -0.515 28.225 29.460 -1.200 0.000 1.131 288 W HN 0.079 nan 8.180 nan 0.000 0.695 289 Y N 0.823 120.964 120.300 -0.265 0.000 2.529 289 Y HA 0.191 4.741 4.550 -0.000 0.000 0.290 289 Y C 0.823 176.726 175.900 0.005 0.000 1.177 289 Y CA -0.145 57.893 58.100 -0.103 0.000 1.305 289 Y CB -0.212 38.098 38.460 -0.249 0.000 1.047 289 Y HN -0.085 nan 8.280 nan 0.000 0.522 290 L N 0.395 121.757 121.223 0.231 0.000 2.264 290 L HA 0.316 4.656 4.340 -0.000 0.000 0.289 290 L C 0.625 177.769 176.870 0.458 0.000 1.044 290 L CA -0.280 54.747 54.840 0.312 0.000 0.807 290 L CB 1.087 43.351 42.059 0.341 0.000 1.192 290 L HN 0.041 nan 8.230 nan 0.000 0.425 291 V N -0.298 119.808 119.914 0.320 0.000 3.432 291 V HA 0.378 4.498 4.120 -0.000 0.000 0.298 291 V C 0.088 176.302 176.094 0.199 0.000 1.464 291 V CA -0.295 62.204 62.300 0.332 0.000 1.046 291 V CB 0.449 32.450 31.823 0.297 0.000 0.887 291 V HN 0.709 nan 8.190 nan 0.000 0.441 292 D N 1.570 122.057 120.400 0.146 0.000 2.380 292 D HA 0.230 4.870 4.640 -0.000 0.000 0.230 292 D C 0.561 176.907 176.300 0.076 0.000 1.154 292 D CA 0.091 54.139 54.000 0.080 0.000 0.859 292 D CB 1.485 42.300 40.800 0.024 0.000 1.045 292 D HN 0.345 nan 8.370 nan 0.000 0.495 293 D N 2.287 122.729 120.400 0.071 0.000 2.265 293 D HA -0.140 4.500 4.640 -0.000 0.000 0.208 293 D C 1.414 177.743 176.300 0.048 0.000 0.977 293 D CA 1.010 55.048 54.000 0.062 0.000 0.871 293 D CB 0.341 41.173 40.800 0.054 0.000 0.925 293 D HN 0.410 nan 8.370 nan 0.000 0.485 294 K N -0.066 120.352 120.400 0.030 0.000 2.362 294 K HA 0.033 4.353 4.320 -0.000 0.000 0.200 294 K C 1.199 177.803 176.600 0.008 0.000 1.046 294 K CA 0.559 56.857 56.287 0.018 0.000 0.952 294 K CB 0.231 32.734 32.500 0.004 0.000 0.753 294 K HN 0.266 nan 8.250 nan 0.000 0.466 295 L N -0.260 120.960 121.223 -0.004 0.000 2.766 295 L HA 0.114 4.454 4.340 -0.000 0.000 0.242 295 L C 1.963 178.882 176.870 0.080 0.000 1.136 295 L CA -0.024 54.801 54.840 -0.024 0.000 0.933 295 L CB 0.124 42.061 42.059 -0.202 0.000 1.241 295 L HN 0.149 nan 8.230 nan 0.000 0.522 296 E N 1.552 121.809 120.200 0.095 0.000 2.118 296 E HA -0.192 4.158 4.350 -0.000 0.000 0.195 296 E C 1.567 178.251 176.600 0.141 0.000 0.992 296 E CA 1.207 57.688 56.400 0.134 0.000 0.804 296 E CB 0.251 30.012 29.700 0.101 0.000 0.741 296 E HN 0.406 nan 8.360 nan 0.000 0.458 297 R N -0.584 119.984 120.500 0.114 0.000 2.426 297 R HA 0.245 4.585 4.340 -0.000 0.000 0.263 297 R C 1.426 177.793 176.300 0.111 0.000 0.961 297 R CA 0.306 56.472 56.100 0.110 0.000 1.086 297 R CB 0.634 30.985 30.300 0.085 0.000 1.186 297 R HN 0.077 nan 8.270 nan 0.000 0.537 298 A N 0.568 123.473 122.820 0.141 0.000 2.121 298 A HA -0.025 4.295 4.320 -0.000 0.000 0.218 298 A C 1.927 179.572 177.584 0.101 0.000 1.154 298 A CA 1.367 53.501 52.037 0.161 0.000 0.679 298 A CB -0.184 19.005 19.000 0.315 0.000 0.795 298 A HN 0.410 nan 8.150 nan 0.000 0.458 299 G N -1.435 107.408 108.800 0.072 0.000 3.141 299 G HA2 0.321 4.281 3.960 -0.000 0.000 0.218 299 G HA3 0.321 4.281 3.960 -0.000 0.000 0.218 299 G C 0.633 175.553 174.900 0.032 0.000 1.170 299 G CA -0.101 44.998 45.100 -0.001 0.000 0.769 299 G HN 0.433 nan 8.290 nan 0.000 0.546 300 R N 0.000 120.541 120.500 0.069 0.000 2.786 300 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 300 R CA 0.000 56.152 56.100 0.086 0.000 0.921 300 R CB 0.000 30.369 30.300 0.115 0.000 0.687 300 R HN 0.000 nan 8.270 nan 0.000 0.535