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 3cue_1_J DATA FIRST_RESID 8 DATA SEQUENCE RSLKAMGEEI WKNKTEKINT ELFTLTYGSI VAQLCQDYER DFNKVNDHLY DATA SEQUENCE SMGYNIGCRL IEDFLARTAL PRCENLVKTS EVLSKCAFKI FLNITPNITN DATA SEQUENCE WSHNKDTFSL ILDENPLADF VELPMDAMKS LWYSNILCGV LKGSLEMVQL DATA SEQUENCE DCDVWFVSDI LRGDSQTEIK VKLNRILKDE IPIGED 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.310 176.300 0.017 0.000 0.893 8 R CA 0.000 56.108 56.100 0.014 0.000 0.921 8 R CB 0.000 30.310 30.300 0.017 0.000 0.687 9 S N -0.174 115.535 115.700 0.015 0.000 2.348 9 S HA 0.053 4.522 4.470 -0.000 0.000 0.219 9 S C 1.565 176.180 174.600 0.025 0.000 1.033 9 S CA 1.496 59.705 58.200 0.016 0.000 0.974 9 S CB -0.217 62.989 63.200 0.010 0.000 0.868 9 S HN 0.400 nan 8.310 nan 0.000 0.459 10 L N 1.478 122.719 121.223 0.030 0.000 2.079 10 L HA -0.080 4.260 4.340 -0.000 0.000 0.210 10 L C 2.554 179.460 176.870 0.060 0.000 1.081 10 L CA 1.522 56.390 54.840 0.046 0.000 0.752 10 L CB -0.486 41.604 42.059 0.051 0.000 0.896 10 L HN 0.282 nan 8.230 nan 0.000 0.433 11 K N 0.856 121.287 120.400 0.052 0.000 2.103 11 K HA -0.151 4.169 4.320 -0.000 0.000 0.207 11 K C 2.010 178.646 176.600 0.060 0.000 1.048 11 K CA 1.677 57.999 56.287 0.058 0.000 0.930 11 K CB -0.388 32.139 32.500 0.045 0.000 0.716 11 K HN 0.216 nan 8.250 nan 0.000 0.444 12 A N 0.721 123.569 122.820 0.047 0.000 1.933 12 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 12 A C 2.253 179.871 177.584 0.055 0.000 1.175 12 A CA 1.797 53.860 52.037 0.044 0.000 0.628 12 A CB -0.606 18.412 19.000 0.030 0.000 0.814 12 A HN 0.574 nan 8.150 nan 0.000 0.444 13 M N -0.028 119.606 119.600 0.058 0.000 2.149 13 M HA -0.085 4.395 4.480 -0.000 0.000 0.261 13 M C 1.965 178.320 176.300 0.091 0.000 1.064 13 M CA 1.927 57.264 55.300 0.062 0.000 1.102 13 M CB -0.423 32.210 32.600 0.054 0.000 1.369 13 M HN 0.351 nan 8.290 nan 0.000 0.408 14 G N -0.138 108.732 108.800 0.116 0.000 2.446 14 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.217 14 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.217 14 G C 1.203 176.208 174.900 0.175 0.000 1.168 14 G CA 1.225 46.419 45.100 0.158 0.000 0.771 14 G HN 0.580 nan 8.290 nan 0.000 0.551 15 E N -0.062 120.220 120.200 0.137 0.000 2.046 15 E HA -0.039 4.311 4.350 -0.000 0.000 0.190 15 E C 2.453 179.141 176.600 0.145 0.000 0.982 15 E CA 0.764 57.244 56.400 0.133 0.000 0.800 15 E CB -0.086 29.652 29.700 0.063 0.000 0.756 15 E HN 0.229 nan 8.360 nan 0.000 0.449 16 E N 0.659 120.918 120.200 0.099 0.000 2.085 16 E HA -0.179 4.171 4.350 -0.000 0.000 0.194 16 E C 1.974 178.629 176.600 0.091 0.000 0.994 16 E CA 0.716 57.163 56.400 0.080 0.000 0.801 16 E CB -0.031 29.699 29.700 0.050 0.000 0.743 16 E HN 0.194 nan 8.360 nan 0.000 0.453 17 I N 0.568 121.191 120.570 0.089 0.000 2.286 17 I HA -0.274 3.896 4.170 -0.000 0.000 0.248 17 I C 2.260 178.410 176.117 0.055 0.000 1.115 17 I CA 0.790 62.120 61.300 0.049 0.000 1.392 17 I CB -1.165 36.852 38.000 0.028 0.000 1.065 17 I HN 0.375 nan 8.210 nan 0.000 0.418 18 W N 2.979 124.262 121.300 -0.029 0.000 2.342 18 W HA -0.195 4.464 4.660 -0.000 0.000 0.297 18 W C 0.825 177.320 176.519 -0.040 0.000 1.213 18 W CA 0.985 58.306 57.345 -0.040 0.000 1.251 18 W CB -0.153 29.291 29.460 -0.025 0.000 1.136 18 W HN 0.096 nan 8.180 nan 0.000 0.526 19 K N 2.128 122.700 120.400 0.286 0.000 2.187 19 K HA 0.021 4.341 4.320 -0.000 0.000 0.242 19 K C 0.491 177.123 176.600 0.054 0.000 1.179 19 K CA -0.165 56.231 56.287 0.182 0.000 1.097 19 K CB -0.353 32.236 32.500 0.149 0.000 1.634 19 K HN 0.195 nan 8.250 nan 0.000 0.335 20 N N 0.730 119.420 118.700 -0.016 0.000 3.121 20 N HA 0.167 4.907 4.740 -0.000 0.000 0.324 20 N C 0.087 175.566 175.510 -0.051 0.000 1.372 20 N CA -0.567 52.453 53.050 -0.050 0.000 0.671 20 N CB 0.467 38.892 38.487 -0.103 0.000 1.310 20 N HN -0.041 nan 8.380 nan 0.000 0.494 21 K N -0.338 120.019 120.400 -0.071 0.000 3.012 21 K HA 0.234 4.554 4.320 -0.000 0.000 0.207 21 K C -1.211 175.345 176.600 -0.073 0.000 1.130 21 K CA -0.081 56.171 56.287 -0.058 0.000 1.021 21 K CB -0.012 32.463 32.500 -0.041 0.000 0.736 21 K HN 0.609 nan 8.250 nan 0.000 0.448 22 T N 1.505 115.994 114.554 -0.108 0.000 3.233 22 T HA 0.143 4.493 4.350 -0.000 0.000 0.324 22 T C -0.584 174.011 174.700 -0.174 0.000 0.992 22 T CA -0.427 61.599 62.100 -0.123 0.000 1.414 22 T CB 0.601 69.392 68.868 -0.128 0.000 0.935 22 T HN 0.226 nan 8.240 nan 0.000 0.544 23 E N 2.013 122.137 120.200 -0.128 0.000 2.651 23 E HA -0.011 4.339 4.350 -0.000 0.000 0.272 23 E C 0.458 176.953 176.600 -0.176 0.000 1.382 23 E CA 0.216 56.543 56.400 -0.122 0.000 1.231 23 E CB 0.438 30.105 29.700 -0.055 0.000 0.989 23 E HN 0.560 nan 8.360 nan 0.000 0.504 24 K N -0.306 120.029 120.400 -0.107 0.000 2.295 24 K HA 0.707 5.027 4.320 -0.000 0.000 0.239 24 K C -0.618 175.969 176.600 -0.022 0.000 0.991 24 K CA -0.740 55.486 56.287 -0.101 0.000 0.845 24 K CB 1.433 33.946 32.500 0.021 0.000 1.197 24 K HN 0.361 nan 8.250 nan 0.000 0.441 25 I N 0.551 121.110 120.570 -0.018 0.000 2.934 25 I HA 0.210 4.380 4.170 -0.000 0.000 0.306 25 I C -0.517 175.633 176.117 0.054 0.000 1.110 25 I CA -1.403 59.909 61.300 0.019 0.000 1.019 25 I CB 2.149 40.155 38.000 0.011 0.000 1.227 25 I HN 0.593 nan 8.210 nan 0.000 0.434 26 N N 2.159 120.903 118.700 0.074 0.000 2.483 26 N HA 0.042 4.781 4.740 -0.000 0.000 0.264 26 N C 0.849 176.434 175.510 0.126 0.000 1.197 26 N CA 0.264 53.371 53.050 0.094 0.000 0.927 26 N CB 1.335 39.873 38.487 0.085 0.000 1.065 26 N HN 0.605 nan 8.380 nan 0.000 0.461 27 T N 1.620 116.258 114.554 0.140 0.000 2.759 27 T HA -0.125 4.225 4.350 -0.000 0.000 0.269 27 T C 1.453 176.300 174.700 0.245 0.000 1.042 27 T CA 0.975 63.193 62.100 0.196 0.000 1.140 27 T CB 0.144 69.121 68.868 0.181 0.000 0.864 27 T HN 0.489 nan 8.240 nan 0.000 0.455 28 E N 0.932 121.240 120.200 0.181 0.000 2.085 28 E HA -0.064 4.286 4.350 -0.000 0.000 0.194 28 E C 2.232 178.912 176.600 0.135 0.000 0.994 28 E CA 0.708 57.197 56.400 0.148 0.000 0.801 28 E CB -0.446 29.311 29.700 0.095 0.000 0.743 28 E HN 0.434 nan 8.360 nan 0.000 0.453 29 L N 0.115 121.421 121.223 0.140 0.000 2.017 29 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 29 L C 2.484 179.461 176.870 0.178 0.000 1.073 29 L CA 1.207 56.123 54.840 0.127 0.000 0.745 29 L CB -0.238 41.890 42.059 0.116 0.000 0.894 29 L HN 0.057 nan 8.230 nan 0.000 0.432 30 F N -0.115 119.878 119.950 0.071 0.000 2.113 30 F HA -0.236 4.291 4.527 -0.000 0.000 0.297 30 F C 2.630 178.505 175.800 0.124 0.000 1.103 30 F CA 2.085 60.134 58.000 0.082 0.000 1.248 30 F CB -0.592 38.447 39.000 0.066 0.000 0.999 30 F HN 0.023 nan 8.300 nan 0.000 0.475 31 T N 0.547 115.233 114.554 0.220 0.000 2.788 31 T HA -0.165 4.184 4.350 -0.000 0.000 0.268 31 T C 2.138 176.898 174.700 0.100 0.000 1.044 31 T CA 1.771 63.962 62.100 0.150 0.000 1.139 31 T CB -0.454 68.583 68.868 0.281 0.000 0.867 31 T HN 0.335 nan 8.240 nan 0.000 0.454 32 L N 0.543 121.808 121.223 0.071 0.000 2.093 32 L HA -0.050 4.289 4.340 -0.000 0.000 0.208 32 L C 2.875 179.744 176.870 -0.003 0.000 1.085 32 L CA 1.585 56.440 54.840 0.026 0.000 0.755 32 L CB -0.686 41.377 42.059 0.007 0.000 0.904 32 L HN 0.366 nan 8.230 nan 0.000 0.435 33 T N -1.684 112.860 114.554 -0.017 0.000 2.788 33 T HA -0.247 4.103 4.350 -0.000 0.000 0.268 33 T C 1.656 176.324 174.700 -0.053 0.000 1.044 33 T CA 1.184 63.264 62.100 -0.034 0.000 1.139 33 T CB -0.405 68.445 68.868 -0.029 0.000 0.867 33 T HN 0.250 nan 8.240 nan 0.000 0.454 34 Y N 2.262 122.425 120.300 -0.229 0.000 2.184 34 Y HA 0.119 4.669 4.550 -0.000 0.000 0.290 34 Y C 2.603 178.440 175.900 -0.105 0.000 1.129 34 Y CA 0.871 58.834 58.100 -0.229 0.000 1.144 34 Y CB -0.952 37.304 38.460 -0.340 0.000 0.995 34 Y HN 0.182 nan 8.280 nan 0.000 0.513 35 G N -1.302 107.452 108.800 -0.077 0.000 2.442 35 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.219 35 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.219 35 G C 1.953 176.789 174.900 -0.106 0.000 1.141 35 G CA 1.149 46.240 45.100 -0.015 0.000 0.763 35 G HN 0.466 nan 8.290 nan 0.000 0.554 36 S N -0.006 115.635 115.700 -0.098 0.000 2.368 36 S HA -0.110 4.359 4.470 -0.000 0.000 0.225 36 S C 2.314 176.835 174.600 -0.130 0.000 1.030 36 S CA 1.241 59.388 58.200 -0.088 0.000 0.999 36 S CB -0.230 62.934 63.200 -0.060 0.000 0.844 36 S HN 0.176 nan 8.310 nan 0.000 0.459 37 I N 1.371 121.827 120.570 -0.190 0.000 2.353 37 I HA -0.022 4.148 4.170 -0.000 0.000 0.248 37 I C 2.155 178.118 176.117 -0.256 0.000 1.119 37 I CA 0.940 62.124 61.300 -0.194 0.000 1.417 37 I CB -0.475 37.433 38.000 -0.154 0.000 1.078 37 I HN 0.179 nan 8.210 nan 0.000 0.421 38 V N 0.816 120.478 119.914 -0.421 0.000 2.307 38 V HA -0.252 3.868 4.120 -0.000 0.000 0.245 38 V C 2.685 178.700 176.094 -0.132 0.000 1.045 38 V CA 1.770 63.858 62.300 -0.353 0.000 1.024 38 V CB -1.388 30.118 31.823 -0.529 0.000 0.651 38 V HN 0.517 nan 8.190 nan 0.000 0.449 39 A N -0.445 122.322 122.820 -0.087 0.000 1.898 39 A HA -0.272 4.048 4.320 -0.000 0.000 0.216 39 A C 2.181 179.729 177.584 -0.061 0.000 1.181 39 A CA 2.065 54.082 52.037 -0.033 0.000 0.620 39 A CB -0.571 18.416 19.000 -0.022 0.000 0.819 39 A HN 0.517 nan 8.150 nan 0.000 0.442 40 Q N 0.242 119.987 119.800 -0.092 0.000 2.050 40 Q HA -0.095 4.245 4.340 -0.000 0.000 0.202 40 Q C 1.839 177.749 176.000 -0.150 0.000 0.980 40 Q CA 1.858 57.597 55.803 -0.106 0.000 0.840 40 Q CB -0.643 28.031 28.738 -0.107 0.000 0.898 40 Q HN 0.647 nan 8.270 nan 0.000 0.424 41 L N -0.676 120.442 121.223 -0.175 0.000 2.083 41 L HA -0.247 4.093 4.340 -0.000 0.000 0.209 41 L C 2.551 179.294 176.870 -0.212 0.000 1.083 41 L CA 1.049 55.729 54.840 -0.267 0.000 0.752 41 L CB -0.571 41.364 42.059 -0.207 0.000 0.899 41 L HN 0.347 nan 8.230 nan 0.000 0.433 42 C N -0.723 118.530 119.300 -0.078 0.000 2.413 42 C HA -0.215 4.245 4.460 -0.000 0.000 0.276 42 C C 2.863 177.830 174.990 -0.038 0.000 1.236 42 C CA 0.818 59.838 59.018 0.003 0.000 1.735 42 C CB -0.741 27.043 27.740 0.073 0.000 2.031 42 C HN 0.525 nan 8.230 nan 0.000 0.474 43 Q N 0.691 120.452 119.800 -0.065 0.000 2.096 43 Q HA -0.188 4.152 4.340 -0.000 0.000 0.204 43 Q C 1.645 177.584 176.000 -0.101 0.000 0.982 43 Q CA 1.883 57.647 55.803 -0.066 0.000 0.850 43 Q CB -0.112 28.586 28.738 -0.066 0.000 0.901 43 Q HN 0.612 nan 8.270 nan 0.000 0.422 44 D N -0.756 119.525 120.400 -0.197 0.000 2.123 44 D HA -0.178 4.462 4.640 -0.000 0.000 0.196 44 D C 0.570 176.769 176.300 -0.168 0.000 0.992 44 D CA 1.299 55.127 54.000 -0.287 0.000 0.833 44 D CB -0.150 40.299 40.800 -0.584 0.000 0.954 44 D HN 0.456 nan 8.370 nan 0.000 0.455 45 Y N -0.027 120.197 120.300 -0.126 0.000 2.583 45 Y HA 0.117 4.667 4.550 -0.000 0.000 0.294 45 Y C 0.183 175.992 175.900 -0.151 0.000 1.170 45 Y CA -0.574 57.446 58.100 -0.133 0.000 1.265 45 Y CB 0.124 38.501 38.460 -0.138 0.000 1.119 45 Y HN -0.132 nan 8.280 nan 0.000 0.522 46 E N 1.694 121.899 120.200 0.008 0.000 2.297 46 E HA -0.299 4.051 4.350 -0.000 0.000 0.228 46 E C 0.006 176.510 176.600 -0.159 0.000 1.213 46 E CA 0.258 56.623 56.400 -0.058 0.000 0.712 46 E CB -0.813 28.856 29.700 -0.051 0.000 1.202 46 E HN 0.522 nan 8.360 nan 0.000 0.376 47 R N -0.927 119.466 120.500 -0.179 0.000 3.741 47 R HA -0.238 4.102 4.340 -0.000 0.000 0.292 47 R C -0.207 175.422 176.300 -1.118 0.000 1.176 47 R CA 1.065 56.888 56.100 -0.461 0.000 0.794 47 R CB -1.488 28.646 30.300 -0.278 0.000 1.213 47 R HN 0.397 nan 8.270 nan 0.000 0.494 48 D N 0.647 120.709 120.400 -0.564 0.000 2.982 48 D HA 0.015 4.655 4.640 -0.000 0.000 0.238 48 D C 1.164 177.237 176.300 -0.378 0.000 1.168 48 D CA -0.291 53.408 54.000 -0.501 0.000 0.947 48 D CB -0.588 40.060 40.800 -0.254 0.000 1.147 48 D HN 0.264 nan 8.370 nan 0.000 0.450 49 F N 0.494 120.451 119.950 0.011 0.000 2.074 49 F HA -0.423 4.104 4.527 -0.000 0.000 0.289 49 F C 2.221 178.027 175.800 0.010 0.000 1.055 49 F CA 1.484 59.488 58.000 0.006 0.000 1.286 49 F CB -1.082 37.894 39.000 -0.041 0.000 0.999 49 F HN 0.257 nan 8.300 nan 0.000 0.492 50 N N 0.732 119.492 118.700 0.100 0.000 2.069 50 N HA -0.208 4.532 4.740 -0.000 0.000 0.191 50 N C 1.679 177.236 175.510 0.077 0.000 1.031 50 N CA 1.838 54.932 53.050 0.074 0.000 0.852 50 N CB -0.326 38.178 38.487 0.028 0.000 1.018 50 N HN 0.332 nan 8.380 nan 0.000 0.423 51 K N -0.390 120.005 120.400 -0.009 0.000 2.103 51 K HA -0.058 4.262 4.320 -0.000 0.000 0.207 51 K C 1.769 178.450 176.600 0.135 0.000 1.048 51 K CA 0.902 57.142 56.287 -0.079 0.000 0.930 51 K CB -0.123 32.124 32.500 -0.422 0.000 0.716 51 K HN 0.043 nan 8.250 nan 0.000 0.444 52 V N 2.227 122.291 119.914 0.250 0.000 2.332 52 V HA -0.304 3.816 4.120 -0.000 0.000 0.248 52 V C 1.857 178.128 176.094 0.295 0.000 1.055 52 V CA 1.853 64.346 62.300 0.321 0.000 1.038 52 V CB -0.490 31.471 31.823 0.231 0.000 0.651 52 V HN 0.446 nan 8.190 nan 0.000 0.450 53 N N -0.050 118.813 118.700 0.271 0.000 2.069 53 N HA -0.189 4.551 4.740 -0.000 0.000 0.191 53 N C 1.578 177.302 175.510 0.357 0.000 1.031 53 N CA 1.785 55.034 53.050 0.332 0.000 0.852 53 N CB -0.407 38.319 38.487 0.398 0.000 1.018 53 N HN 0.542 nan 8.380 nan 0.000 0.423 54 D N 0.181 120.760 120.400 0.298 0.000 2.097 54 D HA -0.163 4.477 4.640 -0.000 0.000 0.195 54 D C 1.799 178.224 176.300 0.208 0.000 0.989 54 D CA 0.961 55.104 54.000 0.239 0.000 0.827 54 D CB -0.254 40.629 40.800 0.138 0.000 0.966 54 D HN 0.399 nan 8.370 nan 0.000 0.456 55 H N 0.903 120.082 119.070 0.181 0.000 2.389 55 H HA 0.016 4.571 4.556 -0.000 0.000 0.299 55 H C 2.441 177.876 175.328 0.180 0.000 1.081 55 H CA 0.563 56.732 56.048 0.203 0.000 1.345 55 H CB -0.021 29.986 29.762 0.409 0.000 1.393 55 H HN 0.120 nan 8.280 nan 0.000 0.520 56 L N -0.158 121.258 121.223 0.321 0.000 2.093 56 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 56 L C 2.575 179.610 176.870 0.277 0.000 1.085 56 L CA 1.309 56.312 54.840 0.270 0.000 0.755 56 L CB -0.634 41.583 42.059 0.264 0.000 0.904 56 L HN 0.355 nan 8.230 nan 0.000 0.435 57 Y N 0.352 120.745 120.300 0.155 0.000 2.145 57 Y HA -0.329 4.221 4.550 -0.000 0.000 0.286 57 Y C 2.946 178.904 175.900 0.096 0.000 1.145 57 Y CA 1.320 59.501 58.100 0.134 0.000 1.148 57 Y CB 0.060 38.605 38.460 0.142 0.000 0.981 57 Y HN 0.301 nan 8.280 nan 0.000 0.507 58 S N 0.526 116.177 115.700 -0.081 0.000 2.382 58 S HA -0.318 4.152 4.470 -0.000 0.000 0.228 58 S C 2.037 176.635 174.600 -0.002 0.000 1.027 58 S CA 1.501 59.593 58.200 -0.180 0.000 0.991 58 S CB -0.710 62.338 63.200 -0.254 0.000 0.823 58 S HN 0.695 nan 8.310 nan 0.000 0.469 59 M N 1.593 121.190 119.600 -0.006 0.000 2.086 59 M HA 0.060 4.539 4.480 -0.000 0.000 0.261 59 M C 2.285 178.650 176.300 0.110 0.000 1.067 59 M CA 1.808 57.128 55.300 0.033 0.000 1.116 59 M CB -0.822 31.810 32.600 0.054 0.000 1.348 59 M HN 0.520 nan 8.290 nan 0.000 0.407 60 G N -1.193 107.710 108.800 0.171 0.000 2.422 60 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.218 60 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.218 60 G C 1.297 176.297 174.900 0.166 0.000 1.146 60 G CA 1.006 46.203 45.100 0.163 0.000 0.769 60 G HN 0.626 nan 8.290 nan 0.000 0.547 61 Y N 2.001 122.368 120.300 0.112 0.000 2.163 61 Y HA -0.123 4.427 4.550 0.000 0.000 0.288 61 Y C 2.598 178.513 175.900 0.025 0.000 1.136 61 Y CA 1.892 60.041 58.100 0.081 0.000 1.147 61 Y CB -0.195 38.303 38.460 0.063 0.000 0.987 61 Y HN 0.138 nan 8.280 nan 0.000 0.509 62 N N 0.787 119.555 118.700 0.114 0.000 2.149 62 N HA -0.190 4.550 4.740 -0.000 0.000 0.188 62 N C 1.809 177.270 175.510 -0.082 0.000 1.019 62 N CA 1.942 54.992 53.050 0.000 0.000 0.857 62 N CB -0.410 38.123 38.487 0.076 0.000 0.997 62 N HN 0.489 nan 8.380 nan 0.000 0.426 63 I N 0.172 120.720 120.570 -0.037 0.000 2.202 63 I HA -0.121 4.049 4.170 -0.000 0.000 0.242 63 I C 2.354 178.414 176.117 -0.095 0.000 1.091 63 I CA 1.166 62.443 61.300 -0.038 0.000 1.368 63 I CB -0.544 37.456 38.000 0.000 0.000 1.058 63 I HN 0.144 nan 8.210 nan 0.000 0.410 64 G N -0.096 108.624 108.800 -0.134 0.000 2.442 64 G HA2 -0.242 3.717 3.960 -0.000 0.000 0.219 64 G HA3 -0.242 3.717 3.960 -0.000 0.000 0.219 64 G C 1.688 176.465 174.900 -0.205 0.000 1.141 64 G CA 0.992 45.989 45.100 -0.171 0.000 0.763 64 G HN 0.408 nan 8.290 nan 0.000 0.554 65 C N 0.195 119.311 119.300 -0.307 0.000 2.453 65 C HA 0.034 4.493 4.460 -0.000 0.000 0.277 65 C C 2.998 177.911 174.990 -0.130 0.000 1.262 65 C CA 0.825 59.686 59.018 -0.262 0.000 1.718 65 C CB -0.825 26.694 27.740 -0.369 0.000 2.031 65 C HN 0.481 nan 8.230 nan 0.000 0.480 66 R N 0.435 120.873 120.500 -0.103 0.000 2.092 66 R HA -0.070 4.270 4.340 -0.000 0.000 0.231 66 R C 2.040 178.333 176.300 -0.013 0.000 1.119 66 R CA 0.912 56.987 56.100 -0.042 0.000 0.970 66 R CB -0.552 29.733 30.300 -0.026 0.000 0.864 66 R HN 0.393 nan 8.270 nan 0.000 0.440 67 L N 1.493 122.695 121.223 -0.035 0.000 2.079 67 L HA -0.139 4.201 4.340 -0.000 0.000 0.210 67 L C 1.879 178.773 176.870 0.039 0.000 1.081 67 L CA 1.571 56.400 54.840 -0.018 0.000 0.752 67 L CB -0.203 41.769 42.059 -0.144 0.000 0.896 67 L HN 0.110 nan 8.230 nan 0.000 0.433 68 I N -1.234 119.349 120.570 0.021 0.000 2.264 68 I HA -0.221 3.949 4.170 -0.000 0.000 0.248 68 I C 2.188 178.391 176.117 0.144 0.000 1.111 68 I CA 1.182 62.547 61.300 0.109 0.000 1.382 68 I CB -1.004 37.035 38.000 0.065 0.000 1.060 68 I HN 0.205 nan 8.210 nan 0.000 0.418 69 E N 1.073 121.323 120.200 0.083 0.000 2.118 69 E HA -0.261 4.089 4.350 -0.000 0.000 0.195 69 E C 1.725 178.381 176.600 0.092 0.000 0.992 69 E CA 1.489 57.928 56.400 0.064 0.000 0.804 69 E CB -0.601 29.122 29.700 0.038 0.000 0.741 69 E HN 0.639 nan 8.360 nan 0.000 0.458 70 D N -0.056 120.437 120.400 0.155 0.000 2.097 70 D HA -0.127 4.513 4.640 -0.000 0.000 0.197 70 D C 1.810 178.282 176.300 0.287 0.000 0.984 70 D CA 0.563 54.684 54.000 0.201 0.000 0.826 70 D CB -0.049 40.936 40.800 0.308 0.000 0.973 70 D HN 0.081 nan 8.370 nan 0.000 0.460 71 F N 1.105 121.224 119.950 0.281 0.000 2.113 71 F HA -0.141 4.386 4.527 -0.000 0.000 0.297 71 F C 2.063 177.940 175.800 0.129 0.000 1.103 71 F CA 0.769 58.948 58.000 0.299 0.000 1.248 71 F CB -0.452 38.707 39.000 0.264 0.000 0.999 71 F HN -0.082 nan 8.300 nan 0.000 0.475 72 L N 0.521 121.692 121.223 -0.087 0.000 2.056 72 L HA -0.073 4.267 4.340 -0.000 0.000 0.207 72 L C 2.730 179.494 176.870 -0.177 0.000 1.078 72 L CA 1.961 56.675 54.840 -0.211 0.000 0.749 72 L CB -1.740 40.292 42.059 -0.046 0.000 0.901 72 L HN 0.230 nan 8.230 nan 0.000 0.433 73 A N -0.994 121.776 122.820 -0.082 0.000 1.930 73 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 73 A C 2.460 179.985 177.584 -0.098 0.000 1.175 73 A CA 1.491 53.486 52.037 -0.071 0.000 0.627 73 A CB -0.450 18.532 19.000 -0.030 0.000 0.815 73 A HN 0.293 nan 8.150 nan 0.000 0.443 74 R N 0.317 120.754 120.500 -0.106 0.000 2.091 74 R HA -0.087 4.253 4.340 -0.000 0.000 0.238 74 R C 0.154 176.358 176.300 -0.159 0.000 1.136 74 R CA 1.887 57.915 56.100 -0.120 0.000 0.959 74 R CB -0.285 29.951 30.300 -0.106 0.000 0.856 74 R HN 0.531 nan 8.270 nan 0.000 0.437 75 T N -2.556 111.840 114.554 -0.263 0.000 3.135 75 T HA 0.666 5.015 4.350 -0.000 0.000 0.357 75 T C -0.481 174.056 174.700 -0.273 0.000 1.112 75 T CA -0.452 61.496 62.100 -0.254 0.000 1.290 75 T CB 1.199 69.896 68.868 -0.285 0.000 1.018 75 T HN 0.273 nan 8.240 nan 0.000 0.527 76 A N 4.189 126.908 122.820 -0.168 0.000 2.565 76 A HA 0.600 4.920 4.320 -0.000 0.000 0.237 76 A C 0.025 177.534 177.584 -0.125 0.000 1.053 76 A CA 0.088 52.045 52.037 -0.134 0.000 0.755 76 A CB -0.036 18.914 19.000 -0.083 0.000 0.980 76 A HN 0.931 nan 8.150 nan 0.000 0.506 77 L N 2.356 123.512 121.223 -0.111 0.000 2.502 77 L HA 0.539 4.879 4.340 -0.000 0.000 0.253 77 L C -2.024 174.826 176.870 -0.032 0.000 1.070 77 L CA -1.786 53.014 54.840 -0.067 0.000 0.871 77 L CB 2.319 44.338 42.059 -0.067 0.000 1.487 77 L HN 0.672 nan 8.230 nan 0.000 0.408 78 P HA 0.236 nan 4.420 nan 0.000 0.279 78 P C -1.335 175.970 177.300 0.008 0.000 1.239 78 P CA -0.651 62.447 63.100 -0.004 0.000 0.789 78 P CB 0.612 32.310 31.700 -0.003 0.000 0.933 79 R N 1.434 121.937 120.500 0.006 0.000 2.435 79 R HA 0.246 4.586 4.340 -0.000 0.000 0.325 79 R C 0.018 176.325 176.300 0.011 0.000 1.149 79 R CA -0.567 55.541 56.100 0.014 0.000 0.995 79 R CB -1.397 28.909 30.300 0.009 0.000 1.008 79 R HN 0.328 nan 8.270 nan 0.000 0.470 80 C N 3.147 122.458 119.300 0.018 0.000 2.522 80 C HA -0.056 4.404 4.460 -0.000 0.000 0.394 80 C C 1.828 176.816 174.990 -0.002 0.000 1.359 80 C CA -0.378 58.645 59.018 0.009 0.000 1.667 80 C CB 0.042 27.789 27.740 0.012 0.000 2.595 80 C HN 0.779 nan 8.230 nan 0.000 0.604 81 E N 1.389 121.582 120.200 -0.011 0.000 2.051 81 E HA 0.001 4.351 4.350 -0.000 0.000 0.189 81 E C 0.756 177.345 176.600 -0.019 0.000 0.979 81 E CA 1.186 57.576 56.400 -0.016 0.000 0.803 81 E CB 0.010 29.697 29.700 -0.022 0.000 0.761 81 E HN 0.696 nan 8.360 nan 0.000 0.451 82 N N -1.042 117.643 118.700 -0.026 0.000 3.316 82 N HA 0.066 4.806 4.740 -0.000 0.000 0.300 82 N C 0.586 176.078 175.510 -0.031 0.000 1.567 82 N CA -0.503 52.530 53.050 -0.027 0.000 0.821 82 N CB 0.921 39.385 38.487 -0.038 0.000 1.748 82 N HN -0.083 nan 8.380 nan 0.000 0.603 83 L N 1.686 122.898 121.223 -0.018 0.000 2.079 83 L HA -0.061 4.279 4.340 -0.000 0.000 0.210 83 L C 1.816 178.668 176.870 -0.030 0.000 1.081 83 L CA 1.750 56.577 54.840 -0.022 0.000 0.752 83 L CB -0.499 41.602 42.059 0.070 0.000 0.896 83 L HN 0.482 nan 8.230 nan 0.000 0.433 84 V N -0.484 119.402 119.914 -0.045 0.000 2.287 84 V HA -0.280 3.840 4.120 -0.000 0.000 0.248 84 V C 2.636 178.686 176.094 -0.075 0.000 1.053 84 V CA 2.061 64.293 62.300 -0.113 0.000 1.027 84 V CB -0.978 30.714 31.823 -0.217 0.000 0.646 84 V HN 0.419 nan 8.190 nan 0.000 0.447 85 K N 0.679 121.041 120.400 -0.063 0.000 2.025 85 K HA -0.110 4.210 4.320 -0.000 0.000 0.207 85 K C 2.183 178.766 176.600 -0.028 0.000 1.049 85 K CA 2.116 58.380 56.287 -0.039 0.000 0.933 85 K CB -0.876 31.608 32.500 -0.028 0.000 0.714 85 K HN 0.490 nan 8.250 nan 0.000 0.438 86 T N 0.149 114.679 114.554 -0.040 0.000 2.770 86 T HA -0.124 4.226 4.350 -0.000 0.000 0.263 86 T C 1.891 176.548 174.700 -0.072 0.000 1.039 86 T CA 1.613 63.692 62.100 -0.034 0.000 1.142 86 T CB -0.475 68.373 68.868 -0.034 0.000 0.868 86 T HN 0.510 nan 8.240 nan 0.000 0.435 87 S N 1.710 117.310 115.700 -0.166 0.000 2.356 87 S HA -0.175 4.295 4.470 -0.000 0.000 0.223 87 S C 2.034 176.577 174.600 -0.095 0.000 1.032 87 S CA 1.521 59.558 58.200 -0.272 0.000 1.005 87 S CB -0.510 62.091 63.200 -0.999 0.000 0.867 87 S HN 0.644 nan 8.310 nan 0.000 0.449 88 E N 0.573 120.744 120.200 -0.048 0.000 2.106 88 E HA -0.073 4.277 4.350 -0.000 0.000 0.192 88 E C 1.952 178.558 176.600 0.010 0.000 0.984 88 E CA 0.989 57.395 56.400 0.010 0.000 0.806 88 E CB -0.106 29.605 29.700 0.017 0.000 0.750 88 E HN 0.423 nan 8.360 nan 0.000 0.458 89 V N 1.019 120.938 119.914 0.009 0.000 2.307 89 V HA -0.230 3.889 4.120 -0.000 0.000 0.245 89 V C 2.369 178.473 176.094 0.017 0.000 1.045 89 V CA 1.405 63.734 62.300 0.050 0.000 1.024 89 V CB -0.321 31.553 31.823 0.085 0.000 0.651 89 V HN 0.318 nan 8.190 nan 0.000 0.449 90 L N 0.515 121.699 121.223 -0.064 0.000 2.017 90 L HA -0.139 4.200 4.340 -0.000 0.000 0.208 90 L C 2.778 179.478 176.870 -0.284 0.000 1.073 90 L CA 2.533 57.248 54.840 -0.207 0.000 0.745 90 L CB -0.655 41.266 42.059 -0.231 0.000 0.894 90 L HN 0.530 nan 8.230 nan 0.000 0.432 91 S N -1.181 114.400 115.700 -0.198 0.000 2.357 91 S HA -0.143 4.327 4.470 -0.000 0.000 0.221 91 S C 1.980 176.553 174.600 -0.046 0.000 1.031 91 S CA 0.764 58.838 58.200 -0.209 0.000 0.982 91 S CB -0.396 62.748 63.200 -0.093 0.000 0.853 91 S HN 0.375 nan 8.310 nan 0.000 0.458 92 K N 0.758 121.169 120.400 0.018 0.000 2.031 92 K HA 0.098 4.418 4.320 -0.000 0.000 0.205 92 K C 2.486 179.159 176.600 0.122 0.000 1.049 92 K CA 1.073 57.404 56.287 0.074 0.000 0.939 92 K CB -1.453 31.090 32.500 0.071 0.000 0.717 92 K HN 0.458 nan 8.250 nan 0.000 0.438 93 C N 1.029 120.409 119.300 0.133 0.000 2.476 93 C HA 0.056 4.516 4.460 -0.000 0.000 0.278 93 C C 2.981 178.153 174.990 0.303 0.000 1.274 93 C CA 0.940 60.094 59.018 0.225 0.000 1.713 93 C CB -0.831 27.088 27.740 0.298 0.000 2.039 93 C HN 0.579 nan 8.230 nan 0.000 0.484 94 A N -0.578 122.334 122.820 0.152 0.000 1.872 94 A HA -0.042 4.278 4.320 -0.000 0.000 0.214 94 A C 1.853 179.752 177.584 0.525 0.000 1.187 94 A CA 1.388 53.498 52.037 0.120 0.000 0.614 94 A CB -0.750 17.995 19.000 -0.426 0.000 0.826 94 A HN 0.484 nan 8.150 nan 0.000 0.442 95 F N 0.138 120.133 119.950 0.076 0.000 2.206 95 F HA -0.006 4.521 4.527 -0.000 0.000 0.298 95 F C 2.157 178.058 175.800 0.167 0.000 1.090 95 F CA 1.445 59.509 58.000 0.106 0.000 1.323 95 F CB -0.580 38.444 39.000 0.039 0.000 1.028 95 F HN 0.145 nan 8.300 nan 0.000 0.492 96 K N 0.971 121.587 120.400 0.359 0.000 2.097 96 K HA -0.098 4.222 4.320 -0.000 0.000 0.206 96 K C 1.861 178.637 176.600 0.293 0.000 1.049 96 K CA 1.322 57.801 56.287 0.320 0.000 0.933 96 K CB -0.565 32.097 32.500 0.270 0.000 0.717 96 K HN 0.254 nan 8.250 nan 0.000 0.442 97 I N -0.803 119.892 120.570 0.208 0.000 2.286 97 I HA -0.173 3.996 4.170 -0.000 0.000 0.245 97 I C 1.458 177.348 176.117 -0.378 0.000 1.104 97 I CA 1.103 62.347 61.300 -0.092 0.000 1.397 97 I CB -0.236 37.674 38.000 -0.151 0.000 1.072 97 I HN -0.011 nan 8.210 nan 0.000 0.417 98 F N 0.712 120.614 119.950 -0.081 0.000 2.530 98 F HA 0.291 4.817 4.527 -0.000 0.000 0.292 98 F C 0.851 176.496 175.800 -0.258 0.000 1.109 98 F CA 0.435 58.322 58.000 -0.189 0.000 1.450 98 F CB -0.095 38.808 39.000 -0.161 0.000 1.114 98 F HN -0.176 nan 8.300 nan 0.000 0.560 99 L N -1.309 119.915 121.223 0.001 0.000 2.359 99 L HA 0.348 4.688 4.340 -0.000 0.000 0.256 99 L C -0.069 176.905 176.870 0.174 0.000 1.026 99 L CA -0.754 54.068 54.840 -0.030 0.000 0.828 99 L CB 1.759 43.738 42.059 -0.133 0.000 1.406 99 L HN -0.240 nan 8.230 nan 0.000 0.413 100 N N 0.937 119.790 118.700 0.256 0.000 2.597 100 N HA 0.301 5.041 4.740 -0.000 0.000 0.269 100 N C -1.047 174.571 175.510 0.180 0.000 1.204 100 N CA -0.296 52.964 53.050 0.351 0.000 0.947 100 N CB 0.011 38.635 38.487 0.227 0.000 1.258 100 N HN 0.425 nan 8.380 nan 0.000 0.508 101 I N -2.053 118.624 120.570 0.178 0.000 2.646 101 I HA 0.496 4.666 4.170 -0.000 0.000 0.299 101 I C -0.262 176.002 176.117 0.246 0.000 1.036 101 I CA -1.085 60.316 61.300 0.169 0.000 1.074 101 I CB 1.806 39.886 38.000 0.134 0.000 1.258 101 I HN -0.095 nan 8.210 nan 0.000 0.430 102 T N 1.530 116.200 114.554 0.194 0.000 3.077 102 T HA 0.549 4.899 4.350 -0.000 0.000 0.359 102 T C -2.716 172.059 174.700 0.125 0.000 1.108 102 T CA -1.234 60.969 62.100 0.172 0.000 1.170 102 T CB 0.774 69.717 68.868 0.124 0.000 1.045 102 T HN 0.651 nan 8.240 nan 0.000 0.505 103 P HA 0.182 nan 4.420 nan 0.000 0.271 103 P C -0.521 176.803 177.300 0.040 0.000 1.220 103 P CA -0.349 62.793 63.100 0.070 0.000 0.768 103 P CB 0.650 32.377 31.700 0.045 0.000 0.848 104 N N 5.316 124.044 118.700 0.047 0.000 2.415 104 N HA 0.062 4.802 4.740 -0.000 0.000 0.250 104 N C 0.764 176.313 175.510 0.066 0.000 1.127 104 N CA -0.506 52.580 53.050 0.060 0.000 0.945 104 N CB 0.425 38.949 38.487 0.061 0.000 1.196 104 N HN 0.323 nan 8.380 nan 0.000 0.499 105 I N 0.058 120.689 120.570 0.101 0.000 2.996 105 I HA 0.031 4.201 4.170 -0.000 0.000 0.311 105 I C -0.358 175.856 176.117 0.162 0.000 1.219 105 I CA 0.464 61.859 61.300 0.158 0.000 1.452 105 I CB -0.995 37.187 38.000 0.303 0.000 1.319 105 I HN 0.474 nan 8.210 nan 0.000 0.564 106 T N 3.811 118.396 114.554 0.051 0.000 2.661 106 T HA 0.261 4.611 4.350 -0.000 0.000 0.305 106 T C -0.097 174.562 174.700 -0.069 0.000 1.441 106 T CA -0.634 61.512 62.100 0.077 0.000 0.999 106 T CB 0.796 69.707 68.868 0.072 0.000 1.650 106 T HN 0.947 nan 8.240 nan 0.000 0.489 107 N N 0.684 119.419 118.700 0.059 0.000 2.586 107 N HA -0.144 4.596 4.740 -0.000 0.000 0.282 107 N C -1.442 174.068 175.510 0.000 0.000 1.171 107 N CA 0.466 53.544 53.050 0.047 0.000 0.733 107 N CB -0.510 37.970 38.487 -0.012 0.000 0.910 107 N HN 0.530 nan 8.380 nan 0.000 0.548 108 W N 1.218 122.576 121.300 0.096 0.000 2.359 108 W HA 0.440 5.100 4.660 -0.000 0.000 0.344 108 W C 1.052 177.629 176.519 0.097 0.000 1.170 108 W CA -0.303 57.103 57.345 0.101 0.000 1.296 108 W CB 1.041 30.540 29.460 0.065 0.000 1.197 108 W HN 0.273 nan 8.180 nan 0.000 0.618 109 S N 1.629 117.529 115.700 0.333 0.000 2.509 109 S HA 0.182 4.652 4.470 -0.000 0.000 0.297 109 S C 1.278 175.971 174.600 0.155 0.000 1.118 109 S CA -0.739 57.577 58.200 0.192 0.000 1.074 109 S CB 0.298 63.501 63.200 0.005 0.000 1.038 109 S HN 0.579 nan 8.310 nan 0.000 0.498 110 H N 5.224 124.372 119.070 0.130 0.000 2.296 110 H HA -0.171 4.384 4.556 -0.000 0.000 0.291 110 H C 1.453 176.832 175.328 0.085 0.000 1.074 110 H CA 2.114 58.217 56.048 0.091 0.000 1.176 110 H CB -1.682 28.120 29.762 0.066 0.000 1.357 110 H HN 0.804 nan 8.280 nan 0.000 0.520 111 N N 2.947 121.511 118.700 -0.226 0.000 2.661 111 N HA -0.238 4.502 4.740 -0.000 0.000 0.196 111 N C 0.790 176.279 175.510 -0.034 0.000 1.129 111 N CA 1.609 54.594 53.050 -0.109 0.000 0.938 111 N CB -0.447 37.931 38.487 -0.181 0.000 0.966 111 N HN 0.803 nan 8.380 nan 0.000 0.450 112 K N -1.537 118.873 120.400 0.017 0.000 3.088 112 K HA -0.199 4.121 4.320 -0.000 0.000 0.273 112 K C -0.818 175.844 176.600 0.104 0.000 1.111 112 K CA 1.628 57.980 56.287 0.108 0.000 0.803 112 K CB -1.846 30.687 32.500 0.056 0.000 1.226 112 K HN 0.066 nan 8.250 nan 0.000 0.485 113 D N 0.234 120.657 120.400 0.038 0.000 2.350 113 D HA 0.077 4.717 4.640 -0.000 0.000 0.213 113 D C 0.021 176.336 176.300 0.026 0.000 1.031 113 D CA 0.791 54.803 54.000 0.019 0.000 0.861 113 D CB 0.604 41.393 40.800 -0.018 0.000 0.926 113 D HN 0.478 nan 8.370 nan 0.000 0.520 114 T N -0.331 114.258 114.554 0.058 0.000 2.802 114 T HA 0.522 4.872 4.350 -0.000 0.000 0.311 114 T C -1.129 173.540 174.700 -0.052 0.000 1.405 114 T CA -0.871 61.233 62.100 0.007 0.000 1.016 114 T CB 1.965 70.814 68.868 -0.033 0.000 1.352 114 T HN 0.052 nan 8.240 nan 0.000 0.498 115 F N -1.341 118.273 119.950 -0.560 0.000 2.703 115 F HA 0.791 5.318 4.527 -0.000 0.000 0.308 115 F C -0.927 174.536 175.800 -0.562 0.000 1.126 115 F CA -1.029 56.456 58.000 -0.858 0.000 0.959 115 F CB 0.951 38.879 39.000 -1.787 0.000 1.297 115 F HN 0.455 nan 8.300 nan 0.000 0.441 116 S N 1.817 117.133 115.700 -0.640 0.000 2.654 116 S HA 0.599 5.069 4.470 -0.000 0.000 0.283 116 S C -0.162 174.085 174.600 -0.589 0.000 1.180 116 S CA -0.812 57.041 58.200 -0.578 0.000 1.021 116 S CB 1.581 64.615 63.200 -0.277 0.000 1.018 116 S HN 0.673 nan 8.310 nan 0.000 0.532 117 L N 2.138 123.053 121.223 -0.513 0.000 3.108 117 L HA 0.385 4.725 4.340 -0.000 0.000 0.251 117 L C -0.351 176.415 176.870 -0.173 0.000 1.315 117 L CA -0.214 54.411 54.840 -0.359 0.000 1.048 117 L CB -0.316 41.485 42.059 -0.430 0.000 1.432 117 L HN 0.590 nan 8.230 nan 0.000 0.543 118 I N 1.586 122.084 120.570 -0.121 0.000 3.153 118 I HA -0.201 3.969 4.170 -0.000 0.000 0.330 118 I C -0.156 175.962 176.117 0.003 0.000 1.198 118 I CA 0.821 62.098 61.300 -0.038 0.000 1.475 118 I CB 0.266 38.258 38.000 -0.013 0.000 1.295 118 I HN 0.191 nan 8.210 nan 0.000 0.540 119 L N 6.277 127.523 121.223 0.038 0.000 2.434 119 L HA 0.400 4.739 4.340 -0.000 0.000 0.260 119 L C -0.412 176.501 176.870 0.072 0.000 0.983 119 L CA -0.109 54.772 54.840 0.069 0.000 0.820 119 L CB 1.900 44.020 42.059 0.102 0.000 1.361 119 L HN 0.599 nan 8.230 nan 0.000 0.410 120 D N 0.316 120.757 120.400 0.068 0.000 3.012 120 D HA 0.141 4.780 4.640 -0.000 0.000 0.284 120 D C -0.447 175.888 176.300 0.059 0.000 1.259 120 D CA 0.479 54.512 54.000 0.055 0.000 1.036 120 D CB 0.454 41.280 40.800 0.044 0.000 1.167 120 D HN 0.689 nan 8.370 nan 0.000 0.429 121 E N 1.070 121.307 120.200 0.062 0.000 2.029 121 E HA 0.140 4.490 4.350 -0.000 0.000 0.276 121 E C -0.820 175.830 176.600 0.083 0.000 1.163 121 E CA -0.100 56.338 56.400 0.063 0.000 0.909 121 E CB 0.419 30.155 29.700 0.059 0.000 1.046 121 E HN 0.108 nan 8.360 nan 0.000 0.406 122 N N 5.043 123.796 118.700 0.088 0.000 2.800 122 N HA 0.134 4.873 4.740 -0.000 0.000 0.240 122 N C -1.872 173.717 175.510 0.132 0.000 1.096 122 N CA -2.437 50.681 53.050 0.114 0.000 0.877 122 N CB 0.902 39.472 38.487 0.139 0.000 1.138 122 N HN 0.164 nan 8.380 nan 0.000 0.509 123 P HA -0.173 nan 4.420 nan 0.000 0.216 123 P C 1.474 178.928 177.300 0.257 0.000 1.150 123 P CA 0.462 63.677 63.100 0.191 0.000 0.837 123 P CB 0.493 32.305 31.700 0.187 0.000 0.786 124 L N -0.825 120.539 121.223 0.235 0.000 2.450 124 L HA -0.043 4.296 4.340 -0.000 0.000 0.225 124 L C 1.091 178.214 176.870 0.421 0.000 1.145 124 L CA 1.569 56.538 54.840 0.214 0.000 0.801 124 L CB -0.943 41.126 42.059 0.016 0.000 0.924 124 L HN 0.050 nan 8.230 nan 0.000 0.447 125 A N -1.977 121.052 122.820 0.348 0.000 3.411 125 A HA 0.217 4.536 4.320 -0.000 0.000 0.238 125 A C 0.658 178.333 177.584 0.152 0.000 1.140 125 A CA -0.381 51.843 52.037 0.312 0.000 0.980 125 A CB -0.474 18.690 19.000 0.274 0.000 1.371 125 A HN 0.152 nan 8.150 nan 0.000 0.700 126 D N -0.056 120.465 120.400 0.202 0.000 2.310 126 D HA -0.010 4.630 4.640 -0.000 0.000 0.212 126 D C -0.450 175.678 176.300 -0.286 0.000 0.965 126 D CA 1.509 55.517 54.000 0.014 0.000 0.879 126 D CB 0.128 40.994 40.800 0.109 0.000 0.921 126 D HN 0.522 nan 8.370 nan 0.000 0.510 127 F N 0.212 120.159 119.950 -0.004 0.000 2.403 127 F HA 0.180 4.707 4.527 -0.000 0.000 0.355 127 F C 0.438 176.170 175.800 -0.113 0.000 1.119 127 F CA -0.933 57.042 58.000 -0.040 0.000 1.007 127 F CB 1.813 40.801 39.000 -0.019 0.000 1.194 127 F HN -0.396 nan 8.300 nan 0.000 0.443 128 V N 4.109 123.993 119.914 -0.050 0.000 1.959 128 V HA 0.054 4.173 4.120 -0.000 0.000 0.242 128 V C 0.469 176.517 176.094 -0.078 0.000 1.613 128 V CA 0.348 62.587 62.300 -0.101 0.000 1.566 128 V CB -0.563 31.201 31.823 -0.099 0.000 1.547 128 V HN 0.675 nan 8.190 nan 0.000 0.503 129 E N 4.152 124.297 120.200 -0.091 0.000 2.325 129 E HA 0.217 4.566 4.350 -0.000 0.000 0.295 129 E C -0.313 176.220 176.600 -0.111 0.000 1.461 129 E CA -0.221 56.139 56.400 -0.067 0.000 1.698 129 E CB -0.212 29.470 29.700 -0.029 0.000 1.496 129 E HN 0.490 nan 8.360 nan 0.000 0.474 130 L N 3.835 124.981 121.223 -0.129 0.000 2.295 130 L HA 0.299 4.639 4.340 -0.000 0.000 0.288 130 L C -2.007 174.789 176.870 -0.123 0.000 1.079 130 L CA -1.650 53.105 54.840 -0.140 0.000 0.830 130 L CB 0.510 42.480 42.059 -0.148 0.000 1.200 130 L HN 0.261 nan 8.230 nan 0.000 0.438 131 P HA 0.073 nan 4.420 nan 0.000 0.276 131 P C 1.009 178.206 177.300 -0.172 0.000 1.264 131 P CA -0.509 62.519 63.100 -0.120 0.000 0.769 131 P CB 0.863 32.510 31.700 -0.088 0.000 0.840 132 M N 2.027 121.549 119.600 -0.129 0.000 2.320 132 M HA -0.238 4.241 4.480 -0.000 0.000 0.246 132 M C 1.145 177.338 176.300 -0.178 0.000 1.116 132 M CA 1.974 57.197 55.300 -0.129 0.000 1.028 132 M CB -1.541 31.011 32.600 -0.081 0.000 1.371 132 M HN 0.461 nan 8.290 nan 0.000 0.403 133 D N -1.341 118.913 120.400 -0.243 0.000 2.366 133 D HA 0.148 4.788 4.640 -0.000 0.000 0.205 133 D C 1.495 177.311 176.300 -0.806 0.000 1.022 133 D CA 1.081 54.884 54.000 -0.328 0.000 0.868 133 D CB -0.073 40.644 40.800 -0.138 0.000 0.953 133 D HN 0.351 nan 8.370 nan 0.000 0.514 134 A N 0.425 122.710 122.820 -0.892 0.000 2.127 134 A HA 0.272 4.592 4.320 -0.000 0.000 0.204 134 A C 2.026 179.301 177.584 -0.516 0.000 1.243 134 A CA 0.096 51.473 52.037 -1.101 0.000 0.887 134 A CB -0.374 18.017 19.000 -1.014 0.000 0.933 134 A HN 0.150 nan 8.150 nan 0.000 0.479 135 M N -0.479 118.906 119.600 -0.358 0.000 2.706 135 M HA -0.037 4.443 4.480 -0.000 0.000 0.251 135 M C 0.579 176.753 176.300 -0.210 0.000 1.070 135 M CA 1.048 56.205 55.300 -0.239 0.000 1.073 135 M CB 0.023 32.518 32.600 -0.175 0.000 1.449 135 M HN 0.041 nan 8.290 nan 0.000 0.531 136 K N -0.261 119.998 120.400 -0.235 0.000 2.355 136 K HA 0.194 4.514 4.320 -0.000 0.000 0.198 136 K C 0.313 176.790 176.600 -0.205 0.000 1.039 136 K CA 0.534 56.716 56.287 -0.175 0.000 1.075 136 K CB 0.781 33.200 32.500 -0.136 0.000 0.870 136 K HN 0.382 nan 8.250 nan 0.000 0.540 137 S N 0.006 115.536 115.700 -0.285 0.000 2.855 137 S HA 0.376 4.846 4.470 -0.000 0.000 0.140 137 S C -0.691 173.671 174.600 -0.397 0.000 1.025 137 S CA -0.890 57.106 58.200 -0.340 0.000 1.053 137 S CB -0.639 62.454 63.200 -0.179 0.000 1.695 137 S HN 0.129 nan 8.310 nan 0.000 0.502 138 L N 1.227 122.110 121.223 -0.567 0.000 2.787 138 L HA 0.532 4.871 4.340 -0.000 0.000 0.260 138 L C -1.921 174.686 176.870 -0.439 0.000 0.921 138 L CA -0.383 54.209 54.840 -0.415 0.000 0.984 138 L CB 0.964 42.933 42.059 -0.151 0.000 1.519 138 L HN 0.605 nan 8.230 nan 0.000 0.452 139 W N 4.627 125.914 121.300 -0.022 0.000 2.349 139 W HA 0.226 4.886 4.660 -0.001 0.000 0.309 139 W C 0.307 176.775 176.519 -0.085 0.000 1.083 139 W CA -0.493 56.740 57.345 -0.186 0.000 1.224 139 W CB 1.043 30.287 29.460 -0.361 0.000 1.256 139 W HN 0.663 nan 8.180 nan 0.000 0.461 140 Y N 2.071 122.366 120.300 -0.008 0.000 2.263 140 Y HA -0.134 4.416 4.550 -0.000 0.000 0.292 140 Y C 1.822 177.841 175.900 0.197 0.000 1.130 140 Y CA 1.738 59.883 58.100 0.076 0.000 1.179 140 Y CB 0.272 38.771 38.460 0.065 0.000 0.998 140 Y HN 0.104 nan 8.280 nan 0.000 0.532 141 S N 1.345 117.154 115.700 0.180 0.000 2.667 141 S HA 0.030 4.500 4.470 -0.000 0.000 0.251 141 S C 1.168 176.015 174.600 0.412 0.000 1.075 141 S CA -0.249 58.118 58.200 0.277 0.000 1.130 141 S CB -0.521 62.914 63.200 0.392 0.000 0.795 141 S HN 0.472 nan 8.310 nan 0.000 0.462 142 N N 1.969 120.876 118.700 0.346 0.000 2.149 142 N HA -0.073 4.667 4.740 -0.000 0.000 0.188 142 N C 1.590 177.279 175.510 0.298 0.000 1.019 142 N CA 0.959 54.249 53.050 0.400 0.000 0.857 142 N CB -0.118 38.592 38.487 0.371 0.000 0.997 142 N HN 0.484 nan 8.380 nan 0.000 0.426 143 I N 1.069 121.785 120.570 0.243 0.000 2.264 143 I HA -0.243 3.927 4.170 -0.000 0.000 0.248 143 I C 2.149 178.322 176.117 0.092 0.000 1.111 143 I CA 0.790 62.192 61.300 0.170 0.000 1.382 143 I CB 0.034 38.094 38.000 0.100 0.000 1.060 143 I HN 0.106 nan 8.210 nan 0.000 0.418 144 L N -0.049 121.212 121.223 0.062 0.000 2.012 144 L HA -0.317 4.023 4.340 -0.000 0.000 0.210 144 L C 2.698 179.561 176.870 -0.013 0.000 1.073 144 L CA 1.741 56.587 54.840 0.012 0.000 0.748 144 L CB -0.411 41.678 42.059 0.049 0.000 0.891 144 L HN 0.428 nan 8.230 nan 0.000 0.431 145 C N -0.512 118.757 119.300 -0.051 0.000 2.425 145 C HA -0.107 4.353 4.460 -0.000 0.000 0.277 145 C C 2.823 177.725 174.990 -0.146 0.000 1.280 145 C CA 0.787 59.672 59.018 -0.221 0.000 1.744 145 C CB -1.586 25.916 27.740 -0.397 0.000 1.989 145 C HN 0.737 nan 8.230 nan 0.000 0.491 146 G N 0.133 108.965 108.800 0.054 0.000 2.442 146 G HA2 -0.163 3.796 3.960 -0.000 0.000 0.219 146 G HA3 -0.163 3.796 3.960 -0.000 0.000 0.219 146 G C 1.669 176.687 174.900 0.197 0.000 1.141 146 G CA 1.245 46.573 45.100 0.381 0.000 0.763 146 G HN 0.407 nan 8.290 nan 0.000 0.554 147 V N 0.789 120.742 119.914 0.065 0.000 2.343 147 V HA -0.111 4.008 4.120 -0.000 0.000 0.247 147 V C 2.896 178.959 176.094 -0.052 0.000 1.051 147 V CA 1.409 63.696 62.300 -0.022 0.000 1.036 147 V CB -0.309 31.474 31.823 -0.067 0.000 0.654 147 V HN 0.358 nan 8.190 nan 0.000 0.451 148 L N 0.007 121.198 121.223 -0.054 0.000 2.044 148 L HA -0.156 4.184 4.340 -0.000 0.000 0.205 148 L C 2.611 179.440 176.870 -0.068 0.000 1.075 148 L CA 1.814 56.596 54.840 -0.096 0.000 0.747 148 L CB -0.686 41.277 42.059 -0.160 0.000 0.903 148 L HN 0.334 nan 8.230 nan 0.000 0.435 149 K N 0.999 121.393 120.400 -0.011 0.000 2.026 149 K HA -0.113 4.207 4.320 -0.000 0.000 0.208 149 K C 1.906 178.601 176.600 0.158 0.000 1.048 149 K CA 1.883 58.223 56.287 0.088 0.000 0.929 149 K CB -0.951 31.690 32.500 0.236 0.000 0.713 149 K HN 0.156 nan 8.250 nan 0.000 0.439 150 G N -0.308 108.585 108.800 0.156 0.000 2.422 150 G HA2 -0.247 3.712 3.960 -0.000 0.000 0.218 150 G HA3 -0.247 3.712 3.960 -0.000 0.000 0.218 150 G C 1.713 176.525 174.900 -0.147 0.000 1.146 150 G CA 1.044 46.048 45.100 -0.160 0.000 0.769 150 G HN 0.469 nan 8.290 nan 0.000 0.547 151 S N -0.112 115.526 115.700 -0.103 0.000 2.357 151 S HA 0.033 4.503 4.470 -0.000 0.000 0.221 151 S C 2.440 177.010 174.600 -0.050 0.000 1.031 151 S CA 0.944 59.087 58.200 -0.095 0.000 0.982 151 S CB -0.249 62.873 63.200 -0.130 0.000 0.853 151 S HN 0.318 nan 8.310 nan 0.000 0.458 152 L N 1.255 122.451 121.223 -0.044 0.000 2.072 152 L HA 0.019 4.359 4.340 -0.000 0.000 0.205 152 L C 2.881 179.753 176.870 0.004 0.000 1.079 152 L CA 1.448 56.273 54.840 -0.024 0.000 0.752 152 L CB -0.653 41.381 42.059 -0.043 0.000 0.906 152 L HN 0.384 nan 8.230 nan 0.000 0.436 153 E N 0.408 120.625 120.200 0.028 0.000 2.118 153 E HA -0.235 4.114 4.350 -0.000 0.000 0.195 153 E C 2.221 178.846 176.600 0.042 0.000 0.992 153 E CA 1.198 57.634 56.400 0.060 0.000 0.804 153 E CB 0.076 29.862 29.700 0.144 0.000 0.741 153 E HN 0.353 nan 8.360 nan 0.000 0.458 154 M N 0.232 119.839 119.600 0.013 0.000 2.374 154 M HA -0.075 4.405 4.480 -0.000 0.000 0.264 154 M C 1.761 178.069 176.300 0.013 0.000 1.067 154 M CA 0.670 55.970 55.300 0.001 0.000 1.103 154 M CB -0.061 32.517 32.600 -0.037 0.000 1.402 154 M HN -0.056 nan 8.290 nan 0.000 0.444 155 V N 1.384 121.309 119.914 0.017 0.000 3.421 155 V HA -0.027 4.092 4.120 -0.000 0.000 0.316 155 V C 0.721 176.827 176.094 0.020 0.000 1.347 155 V CA 0.130 62.444 62.300 0.024 0.000 1.183 155 V CB -0.744 31.101 31.823 0.036 0.000 1.092 155 V HN 0.586 nan 8.190 nan 0.000 0.433 156 Q N -1.121 118.692 119.800 0.020 0.000 2.452 156 Q HA -0.251 4.089 4.340 -0.000 0.000 0.248 156 Q C 0.114 176.124 176.000 0.016 0.000 0.874 156 Q CA 1.130 56.945 55.803 0.020 0.000 1.208 156 Q CB -2.452 26.296 28.738 0.017 0.000 1.569 156 Q HN 0.634 nan 8.270 nan 0.000 0.579 157 L N 1.479 122.709 121.223 0.013 0.000 2.657 157 L HA 0.342 4.682 4.340 -0.000 0.000 0.239 157 L C 0.597 177.469 176.870 0.002 0.000 1.215 157 L CA -0.631 54.212 54.840 0.005 0.000 1.161 157 L CB 0.197 42.255 42.059 -0.002 0.000 1.436 157 L HN -0.001 nan 8.230 nan 0.000 0.414 158 D N 2.780 123.187 120.400 0.012 0.000 2.455 158 D HA 0.066 4.706 4.640 -0.000 0.000 0.265 158 D C -0.219 176.077 176.300 -0.006 0.000 1.284 158 D CA 0.154 54.163 54.000 0.016 0.000 0.944 158 D CB 0.654 41.469 40.800 0.025 0.000 1.121 158 D HN 0.535 nan 8.370 nan 0.000 0.525 159 C N 2.218 121.500 119.300 -0.029 0.000 3.307 159 C HA 0.607 5.067 4.460 -0.000 0.000 0.350 159 C C -0.700 174.211 174.990 -0.132 0.000 1.549 159 C CA -1.019 57.949 59.018 -0.083 0.000 1.396 159 C CB 1.592 29.259 27.740 -0.121 0.000 1.970 159 C HN 0.456 nan 8.230 nan 0.000 0.441 160 D N 1.385 121.623 120.400 -0.270 0.000 2.414 160 D HA 0.544 5.184 4.640 -0.000 0.000 0.232 160 D C -0.602 175.162 176.300 -0.894 0.000 1.070 160 D CA 0.112 53.864 54.000 -0.414 0.000 0.839 160 D CB 1.870 42.514 40.800 -0.261 0.000 1.079 160 D HN 0.492 nan 8.370 nan 0.000 0.521 161 V N 2.557 122.067 119.914 -0.674 0.000 2.472 161 V HA 0.725 4.845 4.120 -0.000 0.000 0.290 161 V C -0.393 175.306 176.094 -0.659 0.000 1.037 161 V CA -0.720 61.108 62.300 -0.787 0.000 0.908 161 V CB 0.744 32.235 31.823 -0.554 0.000 0.985 161 V HN 0.537 nan 8.190 nan 0.000 0.454 162 W N 3.032 124.066 121.300 -0.443 0.000 3.005 162 W HA 0.804 5.464 4.660 -0.000 0.000 0.343 162 W C -1.781 174.389 176.519 -0.581 0.000 1.243 162 W CA -1.877 55.191 57.345 -0.461 0.000 1.186 162 W CB 0.330 29.585 29.460 -0.341 0.000 1.453 162 W HN 0.360 nan 8.180 nan 0.000 0.575 163 F N 0.148 119.852 119.950 -0.410 0.000 2.461 163 F HA 0.686 5.213 4.527 -0.000 0.000 0.332 163 F C 0.779 176.309 175.800 -0.451 0.000 1.073 163 F CA -0.379 57.283 58.000 -0.564 0.000 1.017 163 F CB 1.611 39.959 39.000 -1.087 0.000 1.301 163 F HN 0.183 nan 8.300 nan 0.000 0.492 164 V N -1.343 118.605 119.914 0.056 0.000 5.036 164 V HA 0.174 4.294 4.120 -0.000 0.000 0.136 164 V C -0.460 175.798 176.094 0.274 0.000 1.061 164 V CA -0.187 62.190 62.300 0.129 0.000 1.300 164 V CB 0.606 32.483 31.823 0.089 0.000 1.903 164 V HN 0.567 nan 8.190 nan 0.000 0.543 165 S N 1.107 116.939 115.700 0.219 0.000 2.565 165 S HA 0.612 5.082 4.470 -0.000 0.000 0.290 165 S C -1.066 173.674 174.600 0.233 0.000 1.150 165 S CA -0.215 58.111 58.200 0.211 0.000 1.058 165 S CB 1.583 64.862 63.200 0.131 0.000 1.032 165 S HN 0.567 nan 8.310 nan 0.000 0.510 166 D N 0.753 121.269 120.400 0.194 0.000 2.780 166 D HA 0.317 4.957 4.640 -0.000 0.000 0.242 166 D C 0.656 177.010 176.300 0.089 0.000 1.135 166 D CA -0.640 53.453 54.000 0.156 0.000 0.859 166 D CB 1.532 42.415 40.800 0.138 0.000 1.530 166 D HN 0.452 nan 8.370 nan 0.000 0.493 167 I N 3.058 123.671 120.570 0.072 0.000 2.179 167 I HA -0.216 3.954 4.170 -0.000 0.000 0.242 167 I C 1.841 177.962 176.117 0.006 0.000 1.088 167 I CA 0.938 62.259 61.300 0.035 0.000 1.357 167 I CB 0.206 38.223 38.000 0.028 0.000 1.051 167 I HN 0.486 nan 8.210 nan 0.000 0.409 168 L N 0.305 121.526 121.223 -0.003 0.000 2.351 168 L HA -0.180 4.160 4.340 -0.000 0.000 0.220 168 L C 2.174 179.014 176.870 -0.050 0.000 1.127 168 L CA 0.715 55.526 54.840 -0.049 0.000 0.786 168 L CB -0.925 41.085 42.059 -0.082 0.000 0.914 168 L HN 0.251 nan 8.230 nan 0.000 0.443 169 R N -0.025 120.465 120.500 -0.016 0.000 1.832 169 R HA 0.288 4.628 4.340 -0.000 0.000 0.134 169 R C 1.226 177.516 176.300 -0.018 0.000 0.929 169 R CA 0.357 56.441 56.100 -0.026 0.000 1.715 169 R CB -0.639 29.667 30.300 0.011 0.000 1.392 169 R HN 0.092 nan 8.270 nan 0.000 0.655 170 G N 0.772 109.569 108.800 -0.004 0.000 2.519 170 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.161 170 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.161 170 G C -0.077 174.829 174.900 0.009 0.000 1.671 170 G CA 0.176 45.275 45.100 -0.002 0.000 1.028 170 G HN 0.406 nan 8.290 nan 0.000 0.486 171 D N -0.311 120.099 120.400 0.017 0.000 2.278 171 D HA 0.240 4.880 4.640 -0.000 0.000 0.240 171 D C 1.956 178.274 176.300 0.029 0.000 1.347 171 D CA 0.697 54.709 54.000 0.020 0.000 0.945 171 D CB 0.156 40.969 40.800 0.021 0.000 1.175 171 D HN 0.435 nan 8.370 nan 0.000 0.519 172 S N -0.103 115.613 115.700 0.027 0.000 3.864 172 S HA -0.321 4.149 4.470 -0.000 0.000 0.504 172 S C 0.535 175.162 174.600 0.045 0.000 1.132 172 S CA 0.951 59.169 58.200 0.030 0.000 3.108 172 S CB -1.051 62.165 63.200 0.027 0.000 2.083 172 S HN 0.686 nan 8.310 nan 0.000 0.273 173 Q N 1.444 121.271 119.800 0.045 0.000 2.658 173 Q HA -0.012 4.328 4.340 -0.000 0.000 0.367 173 Q C -1.043 175.002 176.000 0.075 0.000 1.107 173 Q CA 0.862 56.696 55.803 0.052 0.000 1.128 173 Q CB -0.481 28.282 28.738 0.042 0.000 1.099 173 Q HN 0.544 nan 8.270 nan 0.000 0.418 174 T N 4.700 119.307 114.554 0.089 0.000 2.794 174 T HA 0.477 4.827 4.350 -0.000 0.000 0.280 174 T C -1.177 173.584 174.700 0.102 0.000 0.987 174 T CA -0.678 61.506 62.100 0.140 0.000 0.993 174 T CB 1.218 70.197 68.868 0.185 0.000 0.939 174 T HN 0.742 nan 8.240 nan 0.000 0.449 175 E N 2.192 122.445 120.200 0.088 0.000 2.372 175 E HA 0.616 4.966 4.350 -0.000 0.000 0.279 175 E C -1.405 175.077 176.600 -0.197 0.000 0.946 175 E CA -0.797 55.568 56.400 -0.060 0.000 0.769 175 E CB 0.969 30.619 29.700 -0.083 0.000 1.230 175 E HN 0.459 nan 8.360 nan 0.000 0.442 176 I N 1.275 121.603 120.570 -0.404 0.000 2.460 176 I HA 0.426 4.596 4.170 -0.000 0.000 0.298 176 I C -0.033 175.735 176.117 -0.582 0.000 0.989 176 I CA -1.120 59.814 61.300 -0.610 0.000 1.173 176 I CB 1.606 39.142 38.000 -0.774 0.000 1.338 176 I HN 0.274 nan 8.210 nan 0.000 0.456 177 K N 4.254 124.302 120.400 -0.587 0.000 2.123 177 K HA 0.692 5.012 4.320 -0.000 0.000 0.259 177 K C -1.211 174.805 176.600 -0.973 0.000 0.960 177 K CA -0.752 55.139 56.287 -0.661 0.000 0.872 177 K CB 2.494 34.893 32.500 -0.169 0.000 1.079 177 K HN 0.295 nan 8.250 nan 0.000 0.440 178 V N 2.387 121.803 119.914 -0.830 0.000 2.444 178 V HA 0.301 4.421 4.120 -0.000 0.000 0.294 178 V C -0.473 175.369 176.094 -0.421 0.000 1.022 178 V CA -0.862 61.050 62.300 -0.648 0.000 0.850 178 V CB 1.288 32.845 31.823 -0.444 0.000 0.992 178 V HN 0.673 nan 8.190 nan 0.000 0.426 179 K N 4.395 124.512 120.400 -0.470 0.000 2.473 179 K HA 0.439 4.759 4.320 -0.000 0.000 0.246 179 K C -0.162 176.359 176.600 -0.132 0.000 1.011 179 K CA -0.762 55.376 56.287 -0.248 0.000 0.984 179 K CB 0.898 33.256 32.500 -0.236 0.000 1.250 179 K HN 0.590 nan 8.250 nan 0.000 0.454 180 L N 3.603 124.788 121.223 -0.063 0.000 2.821 180 L HA -0.058 4.282 4.340 -0.000 0.000 0.254 180 L C 1.041 177.902 176.870 -0.014 0.000 1.151 180 L CA 0.235 55.056 54.840 -0.032 0.000 0.937 180 L CB -1.848 40.207 42.059 -0.007 0.000 1.141 180 L HN 0.674 nan 8.230 nan 0.000 0.425 181 N N 1.490 120.184 118.700 -0.011 0.000 2.268 181 N HA -0.338 4.402 4.740 -0.000 0.000 0.180 181 N C 0.856 176.374 175.510 0.013 0.000 0.826 181 N CA 2.513 55.570 53.050 0.012 0.000 0.913 181 N CB -0.518 37.986 38.487 0.027 0.000 1.033 181 N HN 0.727 nan 8.380 nan 0.000 0.919 182 R N -1.230 119.276 120.500 0.010 0.000 2.846 182 R HA 0.740 5.080 4.340 -0.000 0.000 0.263 182 R C -1.469 174.837 176.300 0.009 0.000 1.080 182 R CA -0.970 55.137 56.100 0.012 0.000 0.961 182 R CB 1.163 31.473 30.300 0.016 0.000 1.231 182 R HN 0.080 nan 8.270 nan 0.000 0.465 183 I N 2.009 122.586 120.570 0.010 0.000 2.512 183 I HA 0.278 4.448 4.170 -0.000 0.000 0.287 183 I C -0.272 175.852 176.117 0.012 0.000 1.069 183 I CA -1.065 60.240 61.300 0.010 0.000 1.056 183 I CB 2.087 40.092 38.000 0.007 0.000 1.229 183 I HN 0.410 nan 8.210 nan 0.000 0.429 184 L N 5.235 126.466 121.223 0.014 0.000 2.514 184 L HA -0.005 4.334 4.340 -0.000 0.000 0.280 184 L C 1.472 178.349 176.870 0.013 0.000 1.223 184 L CA 0.074 54.923 54.840 0.015 0.000 0.864 184 L CB 0.239 42.309 42.059 0.019 0.000 1.118 184 L HN 0.650 nan 8.230 nan 0.000 0.494 185 K N 2.600 123.007 120.400 0.012 0.000 2.029 185 K HA -0.095 4.225 4.320 -0.000 0.000 0.205 185 K C 0.564 177.171 176.600 0.010 0.000 1.042 185 K CA 0.869 57.162 56.287 0.010 0.000 0.949 185 K CB -0.270 32.236 32.500 0.010 0.000 0.740 185 K HN 0.709 nan 8.250 nan 0.000 0.442 186 D N 2.438 122.845 120.400 0.012 0.000 2.449 186 D HA -0.093 4.546 4.640 -0.000 0.000 0.278 186 D C -1.011 175.296 176.300 0.012 0.000 1.417 186 D CA 0.324 54.331 54.000 0.012 0.000 1.192 186 D CB -0.786 40.022 40.800 0.014 0.000 1.129 186 D HN 0.567 nan 8.370 nan 0.000 0.539 187 E N 2.422 122.627 120.200 0.010 0.000 2.281 187 E HA 0.345 4.695 4.350 -0.000 0.000 0.266 187 E C 0.633 177.237 176.600 0.007 0.000 0.893 187 E CA -1.269 55.136 56.400 0.010 0.000 0.798 187 E CB 0.980 30.686 29.700 0.010 0.000 1.245 187 E HN 0.419 nan 8.360 nan 0.000 0.410 188 I N -0.849 119.725 120.570 0.007 0.000 3.312 188 I HA -0.152 4.018 4.170 -0.000 0.000 0.347 188 I C -2.087 174.032 176.117 0.003 0.000 1.059 188 I CA -0.761 60.542 61.300 0.005 0.000 1.734 188 I CB -0.470 37.532 38.000 0.004 0.000 1.147 188 I HN 0.420 nan 8.210 nan 0.000 0.451 189 P HA 0.235 nan 4.420 nan 0.000 0.258 189 P C -0.391 176.909 177.300 0.000 0.000 1.214 189 P CA 0.617 63.717 63.100 0.001 0.000 0.872 189 P CB -0.019 31.682 31.700 0.001 0.000 0.890 190 I N 2.517 123.087 120.570 0.000 0.000 2.933 190 I HA 0.242 4.412 4.170 -0.000 0.000 0.306 190 I C 1.171 177.287 176.117 -0.002 0.000 1.516 190 I CA -0.420 60.879 61.300 -0.001 0.000 0.819 190 I CB 0.544 38.543 38.000 -0.001 0.000 2.085 190 I HN 0.503 nan 8.210 nan 0.000 0.621 191 G N 3.123 111.922 108.800 -0.002 0.000 2.583 191 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.292 191 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.292 191 G C 0.888 175.787 174.900 -0.002 0.000 1.203 191 G CA 0.674 45.773 45.100 -0.002 0.000 0.987 191 G HN 0.669 nan 8.290 nan 0.000 0.554 192 E N 2.166 122.364 120.200 -0.002 0.000 2.476 192 E HA 0.077 4.427 4.350 -0.000 0.000 0.191 192 E C 0.407 177.006 176.600 -0.002 0.000 1.064 192 E CA 1.053 57.452 56.400 -0.002 0.000 0.866 192 E CB -0.647 29.051 29.700 -0.003 0.000 0.952 192 E HN 0.599 nan 8.360 nan 0.000 0.492 193 D N 0.000 120.399 120.400 -0.002 0.000 6.856 193 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 193 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 193 D CB 0.000 40.800 40.800 0.001 0.000 0.688 193 D HN 0.000 nan 8.370 nan 0.000 0.683