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 3dcf_1_B DATA FIRST_RESID 29 DATA SEQUENCE NDRRTQIIKV ATELFREKGY YATSLDDIAD RIGFTKPAIY YYFKSKEDVL DATA SEQUENCE FAIVNSIVDE ALERFHAIAA GPGSPGERIH ALLVEHTRTI LRNLDANTLF DATA SEQUENCE YNXXXXLSPE REREXRKRER EYTEIXQRLY AEGVATGELL DVDPTVATAT DATA SEQUENCE LLGAAIWTYR WYDPEGRLSA DEVVEQITRL LLNGYRR 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 29 N HA 0.000 nan 4.740 nan 0.000 0.220 29 N C 0.000 175.506 175.510 -0.006 0.000 1.280 29 N CA 0.000 53.065 53.050 0.025 0.000 0.885 29 N CB 0.000 38.502 38.487 0.025 0.000 1.341 30 D N 1.348 121.751 120.400 0.004 0.000 2.106 30 D HA -0.159 4.486 4.640 0.009 0.000 0.194 30 D C 1.466 177.720 176.300 -0.077 0.000 0.988 30 D CA 1.303 55.295 54.000 -0.014 0.000 0.845 30 D CB -0.385 40.429 40.800 0.022 0.000 0.990 30 D HN 0.213 nan 8.370 nan 0.000 0.448 31 R N -0.091 120.324 120.500 -0.142 0.000 2.119 31 R HA 0.124 4.469 4.340 0.009 0.000 0.222 31 R C 2.710 178.763 176.300 -0.411 0.000 1.088 31 R CA 0.531 56.451 56.100 -0.300 0.000 0.984 31 R CB -0.170 29.899 30.300 -0.385 0.000 0.884 31 R HN 0.175 nan 8.270 nan 0.000 0.447 32 R N 0.495 120.755 120.500 -0.399 0.000 2.083 32 R HA -0.133 4.212 4.340 0.009 0.000 0.237 32 R C 1.622 177.892 176.300 -0.050 0.000 1.137 32 R CA 2.098 58.062 56.100 -0.225 0.000 0.951 32 R CB -0.277 29.969 30.300 -0.090 0.000 0.851 32 R HN 0.125 nan 8.270 nan 0.000 0.434 33 T N 0.450 114.970 114.554 -0.057 0.000 2.746 33 T HA -0.183 4.173 4.350 0.009 0.000 0.267 33 T C 1.660 176.314 174.700 -0.076 0.000 1.039 33 T CA 1.519 63.595 62.100 -0.041 0.000 1.142 33 T CB -0.207 68.641 68.868 -0.034 0.000 0.866 33 T HN 0.262 nan 8.240 nan 0.000 0.444 34 Q N 0.537 120.268 119.800 -0.115 0.000 2.084 34 Q HA 0.036 4.381 4.340 0.009 0.000 0.202 34 Q C 2.087 177.986 176.000 -0.168 0.000 0.978 34 Q CA 1.342 57.063 55.803 -0.138 0.000 0.844 34 Q CB -0.459 28.183 28.738 -0.160 0.000 0.898 34 Q HN 0.566 nan 8.270 nan 0.000 0.426 35 I N -0.463 119.993 120.570 -0.189 0.000 2.252 35 I HA -0.263 3.913 4.170 0.009 0.000 0.245 35 I C 1.915 177.924 176.117 -0.180 0.000 1.102 35 I CA 0.950 62.144 61.300 -0.178 0.000 1.385 35 I CB -0.225 37.729 38.000 -0.076 0.000 1.064 35 I HN 0.222 nan 8.210 nan 0.000 0.414 36 I N 1.091 121.590 120.570 -0.119 0.000 2.226 36 I HA -0.311 3.865 4.170 0.009 0.000 0.245 36 I C 3.086 179.118 176.117 -0.142 0.000 1.100 36 I CA 1.743 62.959 61.300 -0.140 0.000 1.374 36 I CB -0.685 37.283 38.000 -0.053 0.000 1.057 36 I HN 0.188 nan 8.210 nan 0.000 0.413 37 K N 0.606 120.936 120.400 -0.117 0.000 2.026 37 K HA -0.105 4.220 4.320 0.009 0.000 0.208 37 K C 2.042 178.558 176.600 -0.140 0.000 1.048 37 K CA 1.891 58.114 56.287 -0.107 0.000 0.929 37 K CB -1.466 30.984 32.500 -0.083 0.000 0.713 37 K HN 0.182 nan 8.250 nan 0.000 0.439 38 V N 0.984 120.798 119.914 -0.166 0.000 2.343 38 V HA -0.198 3.927 4.120 0.009 0.000 0.247 38 V C 2.922 178.844 176.094 -0.287 0.000 1.051 38 V CA 1.923 64.108 62.300 -0.192 0.000 1.036 38 V CB -0.758 30.956 31.823 -0.182 0.000 0.654 38 V HN 0.683 nan 8.190 nan 0.000 0.451 39 A N -0.292 122.304 122.820 -0.373 0.000 1.902 39 A HA -0.214 4.111 4.320 0.009 0.000 0.217 39 A C 2.404 179.552 177.584 -0.726 0.000 1.181 39 A CA 2.457 54.086 52.037 -0.679 0.000 0.623 39 A CB -0.954 17.671 19.000 -0.625 0.000 0.818 39 A HN 0.504 nan 8.150 nan 0.000 0.443 40 T N -0.025 114.346 114.554 -0.306 0.000 2.708 40 T HA -0.113 4.242 4.350 0.009 0.000 0.266 40 T C 1.962 176.613 174.700 -0.081 0.000 1.037 40 T CA 1.639 63.684 62.100 -0.091 0.000 1.146 40 T CB -0.332 68.509 68.868 -0.045 0.000 0.865 40 T HN 0.589 nan 8.240 nan 0.000 0.435 41 E N 0.739 120.867 120.200 -0.120 0.000 2.085 41 E HA -0.060 4.296 4.350 0.009 0.000 0.194 41 E C 2.174 178.718 176.600 -0.092 0.000 0.994 41 E CA 0.696 57.045 56.400 -0.085 0.000 0.801 41 E CB -0.725 28.921 29.700 -0.089 0.000 0.743 41 E HN 0.341 nan 8.360 nan 0.000 0.453 42 L N -0.340 120.769 121.223 -0.190 0.000 2.109 42 L HA 0.038 4.383 4.340 0.009 0.000 0.207 42 L C 2.019 178.847 176.870 -0.070 0.000 1.086 42 L CA 1.625 56.355 54.840 -0.183 0.000 0.760 42 L CB -0.568 41.312 42.059 -0.297 0.000 0.910 42 L HN 0.182 nan 8.230 nan 0.000 0.437 43 F N -0.376 119.562 119.950 -0.020 0.000 2.234 43 F HA -0.095 4.437 4.527 0.008 0.000 0.299 43 F C 2.674 178.484 175.800 0.016 0.000 1.087 43 F CA 1.167 59.174 58.000 0.012 0.000 1.340 43 F CB -0.934 38.094 39.000 0.046 0.000 1.031 43 F HN 0.114 nan 8.300 nan 0.000 0.500 44 R N 0.661 121.259 120.500 0.164 0.000 2.064 44 R HA -0.168 4.177 4.340 0.009 0.000 0.228 44 R C 2.273 178.615 176.300 0.069 0.000 1.144 44 R CA 1.828 57.983 56.100 0.093 0.000 0.932 44 R CB -0.519 29.810 30.300 0.048 0.000 0.833 44 R HN 0.313 nan 8.270 nan 0.000 0.429 45 E N 0.023 120.248 120.200 0.043 0.000 2.077 45 E HA -0.228 4.127 4.350 0.009 0.000 0.193 45 E C 1.822 178.447 176.600 0.041 0.000 0.989 45 E CA 1.396 57.814 56.400 0.029 0.000 0.800 45 E CB 0.164 29.868 29.700 0.006 0.000 0.746 45 E HN 0.229 nan 8.360 nan 0.000 0.452 46 K N -1.005 119.430 120.400 0.057 0.000 2.244 46 K HA 0.131 4.457 4.320 0.009 0.000 0.200 46 K C -0.036 176.624 176.600 0.100 0.000 1.052 46 K CA 0.794 57.120 56.287 0.065 0.000 0.980 46 K CB 0.758 33.289 32.500 0.051 0.000 0.838 46 K HN 0.224 nan 8.250 nan 0.000 0.481 47 G N -0.111 108.778 108.800 0.149 0.000 2.674 47 G HA2 -0.251 3.714 3.960 0.009 0.000 0.686 47 G HA3 -0.251 3.714 3.960 0.009 0.000 0.686 47 G C -0.383 174.642 174.900 0.208 0.000 1.195 47 G CA -0.171 45.034 45.100 0.175 0.000 0.776 47 G HN 0.193 nan 8.290 nan 0.000 0.654 48 Y N 1.251 121.540 120.300 -0.018 0.000 2.145 48 Y HA -0.096 4.460 4.550 0.009 0.000 0.286 48 Y C 2.673 178.416 175.900 -0.263 0.000 1.145 48 Y CA 2.812 60.713 58.100 -0.331 0.000 1.148 48 Y CB -0.243 37.784 38.460 -0.723 0.000 0.981 48 Y HN 0.626 nan 8.280 nan 0.000 0.507 49 Y N -0.760 119.525 120.300 -0.025 0.000 2.439 49 Y HA 0.028 4.583 4.550 0.009 0.000 0.292 49 Y C 2.416 178.272 175.900 -0.073 0.000 1.130 49 Y CA 0.747 58.797 58.100 -0.082 0.000 1.254 49 Y CB -0.540 37.934 38.460 0.024 0.000 1.000 49 Y HN 0.225 nan 8.280 nan 0.000 0.554 50 A N -0.821 122.062 122.820 0.106 0.000 2.178 50 A HA 0.082 4.408 4.320 0.009 0.000 0.211 50 A C 0.938 178.540 177.584 0.029 0.000 1.157 50 A CA 0.468 52.544 52.037 0.065 0.000 0.780 50 A CB -0.447 18.597 19.000 0.075 0.000 0.828 50 A HN 0.150 nan 8.150 nan 0.000 0.476 51 T N 1.357 115.921 114.554 0.017 0.000 2.799 51 T HA 0.500 4.856 4.350 0.009 0.000 0.286 51 T C 0.239 174.926 174.700 -0.022 0.000 0.973 51 T CA 0.063 62.182 62.100 0.032 0.000 1.035 51 T CB 1.343 70.317 68.868 0.177 0.000 0.932 51 T HN 0.426 nan 8.240 nan 0.000 0.469 52 S N 2.576 118.261 115.700 -0.025 0.000 2.766 52 S HA 0.556 5.031 4.470 0.009 0.000 0.307 52 S C 1.206 175.784 174.600 -0.035 0.000 1.121 52 S CA -1.077 57.102 58.200 -0.036 0.000 0.980 52 S CB 0.789 63.975 63.200 -0.024 0.000 1.159 52 S HN 0.528 nan 8.310 nan 0.000 0.546 53 L N 0.624 121.826 121.223 -0.034 0.000 2.141 53 L HA -0.100 4.245 4.340 0.009 0.000 0.209 53 L C 1.979 178.809 176.870 -0.066 0.000 1.094 53 L CA 1.316 56.123 54.840 -0.055 0.000 0.763 53 L CB -0.560 41.456 42.059 -0.070 0.000 0.908 53 L HN 0.741 nan 8.230 nan 0.000 0.437 54 D N 0.041 120.413 120.400 -0.047 0.000 2.117 54 D HA -0.198 4.447 4.640 0.009 0.000 0.197 54 D C 1.517 177.799 176.300 -0.029 0.000 0.987 54 D CA 1.369 55.350 54.000 -0.031 0.000 0.829 54 D CB -0.080 40.713 40.800 -0.011 0.000 0.961 54 D HN 0.392 nan 8.370 nan 0.000 0.460 55 D N 0.774 121.151 120.400 -0.039 0.000 2.117 55 D HA -0.074 4.572 4.640 0.009 0.000 0.197 55 D C 2.368 178.623 176.300 -0.075 0.000 0.987 55 D CA 0.405 54.376 54.000 -0.048 0.000 0.829 55 D CB -0.178 40.592 40.800 -0.051 0.000 0.961 55 D HN 0.297 nan 8.370 nan 0.000 0.460 56 I N 1.344 121.851 120.570 -0.104 0.000 2.202 56 I HA -0.229 3.947 4.170 0.009 0.000 0.242 56 I C 2.571 178.633 176.117 -0.091 0.000 1.091 56 I CA 0.972 62.187 61.300 -0.143 0.000 1.368 56 I CB -0.259 37.629 38.000 -0.187 0.000 1.058 56 I HN -0.095 nan 8.210 nan 0.000 0.410 57 A N 0.446 123.239 122.820 -0.046 0.000 1.940 57 A HA -0.329 3.997 4.320 0.009 0.000 0.219 57 A C 1.962 179.575 177.584 0.048 0.000 1.176 57 A CA 2.491 54.543 52.037 0.025 0.000 0.631 57 A CB -0.824 18.200 19.000 0.039 0.000 0.814 57 A HN 0.487 nan 8.150 nan 0.000 0.446 58 D N -0.953 119.453 120.400 0.011 0.000 2.084 58 D HA -0.165 4.480 4.640 0.009 0.000 0.194 58 D C 2.231 178.536 176.300 0.008 0.000 0.990 58 D CA 1.326 55.335 54.000 0.014 0.000 0.826 58 D CB -0.020 40.779 40.800 -0.003 0.000 0.971 58 D HN 0.218 nan 8.370 nan 0.000 0.453 59 R N 0.437 120.924 120.500 -0.023 0.000 2.083 59 R HA -0.083 4.262 4.340 0.009 0.000 0.237 59 R C 2.612 178.898 176.300 -0.023 0.000 1.137 59 R CA 1.292 57.371 56.100 -0.035 0.000 0.951 59 R CB -1.188 29.070 30.300 -0.071 0.000 0.851 59 R HN 0.549 nan 8.270 nan 0.000 0.434 60 I N -2.660 117.890 120.570 -0.033 0.000 2.928 60 I HA 0.206 4.381 4.170 0.009 0.000 0.266 60 I C 0.787 176.976 176.117 0.120 0.000 1.234 60 I CA 0.991 62.278 61.300 -0.022 0.000 1.483 60 I CB -0.203 37.695 38.000 -0.170 0.000 1.097 60 I HN 0.207 nan 8.210 nan 0.000 0.455 61 G N 1.305 110.195 108.800 0.151 0.000 2.255 61 G HA2 -0.227 3.738 3.960 0.009 0.000 0.239 61 G HA3 -0.227 3.738 3.960 0.009 0.000 0.239 61 G C -0.418 174.672 174.900 0.317 0.000 1.083 61 G CA -0.310 44.900 45.100 0.185 0.000 0.826 61 G HN 0.313 nan 8.290 nan 0.000 0.493 62 F N 0.613 120.563 119.950 0.000 0.000 2.556 62 F HA 0.769 5.302 4.527 0.009 0.000 0.327 62 F C 1.253 177.059 175.800 0.011 0.000 1.059 62 F CA -0.309 57.701 58.000 0.016 0.000 0.953 62 F CB 1.641 40.663 39.000 0.037 0.000 1.227 62 F HN 0.274 nan 8.300 nan 0.000 0.478 63 T N -1.070 113.546 114.554 0.103 0.000 2.816 63 T HA 0.209 4.564 4.350 0.009 0.000 0.282 63 T C 1.109 175.868 174.700 0.099 0.000 0.993 63 T CA -0.638 61.502 62.100 0.068 0.000 0.994 63 T CB 1.043 69.922 68.868 0.018 0.000 1.025 63 T HN 0.453 nan 8.240 nan 0.000 0.529 64 K N 0.711 121.145 120.400 0.057 0.000 2.025 64 K HA 0.015 4.340 4.320 0.009 0.000 0.207 64 K C -0.640 175.966 176.600 0.009 0.000 1.049 64 K CA 1.120 57.399 56.287 -0.013 0.000 0.933 64 K CB -1.593 30.921 32.500 0.024 0.000 0.714 64 K HN 0.445 nan 8.250 nan 0.000 0.438 65 P HA -0.128 nan 4.420 nan 0.000 0.216 65 P C 0.993 178.445 177.300 0.253 0.000 1.150 65 P CA 1.659 64.944 63.100 0.308 0.000 0.843 65 P CB -0.060 31.750 31.700 0.183 0.000 0.787 66 A N -0.611 122.327 122.820 0.197 0.000 1.933 66 A HA -0.161 4.165 4.320 0.009 0.000 0.218 66 A C 2.079 179.937 177.584 0.457 0.000 1.175 66 A CA 1.339 53.549 52.037 0.288 0.000 0.628 66 A CB -1.359 17.790 19.000 0.247 0.000 0.814 66 A HN 0.052 nan 8.150 nan 0.000 0.444 67 I N -1.411 119.361 120.570 0.338 0.000 2.439 67 I HA -0.176 3.999 4.170 0.009 0.000 0.251 67 I C 2.228 178.491 176.117 0.244 0.000 1.139 67 I CA 1.064 62.537 61.300 0.287 0.000 1.438 67 I CB -1.595 36.459 38.000 0.090 0.000 1.085 67 I HN 0.365 nan 8.210 nan 0.000 0.427 68 Y N 0.315 120.750 120.300 0.225 0.000 2.193 68 Y HA -0.318 4.238 4.550 0.009 0.000 0.285 68 Y C 2.715 178.664 175.900 0.081 0.000 1.166 68 Y CA 1.756 59.944 58.100 0.146 0.000 1.181 68 Y CB -1.373 37.149 38.460 0.104 0.000 0.976 68 Y HN 0.158 nan 8.280 nan 0.000 0.520 69 Y N -0.668 119.676 120.300 0.073 0.000 2.151 69 Y HA -0.378 4.178 4.550 0.009 0.000 0.284 69 Y C 1.810 177.492 175.900 -0.365 0.000 1.166 69 Y CA 1.853 59.830 58.100 -0.205 0.000 1.163 69 Y CB -0.722 37.501 38.460 -0.395 0.000 0.974 69 Y HN 0.149 nan 8.280 nan 0.000 0.511 70 Y N -2.358 117.911 120.300 -0.052 0.000 2.262 70 Y HA 0.161 4.716 4.550 0.010 0.000 0.295 70 Y C -0.029 175.382 175.900 -0.816 0.000 1.121 70 Y CA 0.395 58.210 58.100 -0.476 0.000 1.144 70 Y CB -0.050 38.194 38.460 -0.362 0.000 1.043 70 Y HN -0.136 nan 8.280 nan 0.000 0.528 71 F N -0.521 119.557 119.950 0.213 0.000 2.573 71 F HA 0.408 4.940 4.527 0.009 0.000 0.316 71 F C 0.506 176.405 175.800 0.165 0.000 1.148 71 F CA -1.521 56.569 58.000 0.150 0.000 0.940 71 F CB 1.812 40.887 39.000 0.125 0.000 1.214 71 F HN -0.320 nan 8.300 nan 0.000 0.448 72 K N 0.724 121.331 120.400 0.344 0.000 2.379 72 K HA 0.190 4.515 4.320 0.009 0.000 0.194 72 K C 0.058 176.845 176.600 0.312 0.000 1.031 72 K CA 0.371 56.887 56.287 0.381 0.000 1.037 72 K CB 0.436 33.086 32.500 0.249 0.000 0.824 72 K HN 0.629 nan 8.250 nan 0.000 0.516 73 S N -0.621 115.226 115.700 0.245 0.000 2.596 73 S HA 0.190 4.665 4.470 0.009 0.000 0.270 73 S C 0.377 175.063 174.600 0.143 0.000 1.155 73 S CA -1.077 57.225 58.200 0.170 0.000 0.827 73 S CB 1.667 64.948 63.200 0.134 0.000 1.130 73 S HN 0.147 nan 8.310 nan 0.000 0.467 74 K N 0.315 120.769 120.400 0.089 0.000 2.211 74 K HA -0.052 4.274 4.320 0.009 0.000 0.203 74 K C 0.925 177.618 176.600 0.154 0.000 1.050 74 K CA 1.607 57.947 56.287 0.088 0.000 0.945 74 K CB -0.325 32.143 32.500 -0.053 0.000 0.732 74 K HN 0.528 nan 8.250 nan 0.000 0.451 75 E N 1.671 121.959 120.200 0.146 0.000 2.072 75 E HA -0.131 4.224 4.350 0.009 0.000 0.191 75 E C 1.633 178.321 176.600 0.147 0.000 0.985 75 E CA 1.390 57.877 56.400 0.144 0.000 0.801 75 E CB -0.138 29.621 29.700 0.099 0.000 0.750 75 E HN 0.355 nan 8.360 nan 0.000 0.452 76 D N -0.206 120.296 120.400 0.170 0.000 2.178 76 D HA -0.101 4.545 4.640 0.009 0.000 0.201 76 D C 1.874 178.324 176.300 0.251 0.000 0.980 76 D CA 0.706 54.861 54.000 0.260 0.000 0.842 76 D CB 0.010 41.005 40.800 0.326 0.000 0.948 76 D HN 0.065 nan 8.370 nan 0.000 0.472 77 V N 1.089 121.010 119.914 0.013 0.000 2.358 77 V HA -0.185 3.940 4.120 0.009 0.000 0.246 77 V C 2.435 178.512 176.094 -0.029 0.000 1.047 77 V CA 0.847 62.944 62.300 -0.339 0.000 1.035 77 V CB -0.369 31.277 31.823 -0.294 0.000 0.658 77 V HN 0.123 nan 8.190 nan 0.000 0.452 78 L N -0.337 120.952 121.223 0.109 0.000 2.083 78 L HA -0.131 4.215 4.340 0.009 0.000 0.209 78 L C 2.147 179.042 176.870 0.041 0.000 1.083 78 L CA 1.890 56.759 54.840 0.048 0.000 0.752 78 L CB -0.842 41.155 42.059 -0.104 0.000 0.899 78 L HN 0.364 nan 8.230 nan 0.000 0.433 79 F N 0.284 120.222 119.950 -0.020 0.000 2.102 79 F HA -0.186 4.347 4.527 0.010 0.000 0.298 79 F C 2.324 178.142 175.800 0.030 0.000 1.105 79 F CA 1.632 59.630 58.000 -0.005 0.000 1.239 79 F CB -0.737 38.275 39.000 0.020 0.000 0.991 79 F HN 0.120 nan 8.300 nan 0.000 0.474 80 A N 0.941 123.791 122.820 0.050 0.000 1.917 80 A HA -0.209 4.117 4.320 0.009 0.000 0.219 80 A C 2.321 179.841 177.584 -0.108 0.000 1.182 80 A CA 2.251 54.286 52.037 -0.003 0.000 0.633 80 A CB -1.361 17.778 19.000 0.230 0.000 0.819 80 A HN 0.542 nan 8.150 nan 0.000 0.448 81 I N -0.590 119.931 120.570 -0.081 0.000 2.179 81 I HA -0.223 3.952 4.170 0.009 0.000 0.242 81 I C 2.351 178.407 176.117 -0.102 0.000 1.088 81 I CA 1.308 62.569 61.300 -0.064 0.000 1.357 81 I CB -0.367 37.632 38.000 -0.001 0.000 1.051 81 I HN 0.171 nan 8.210 nan 0.000 0.409 82 V N 0.923 120.750 119.914 -0.145 0.000 2.358 82 V HA -0.258 3.867 4.120 0.009 0.000 0.246 82 V C 2.233 178.212 176.094 -0.192 0.000 1.047 82 V CA 2.099 64.312 62.300 -0.145 0.000 1.035 82 V CB -0.883 30.864 31.823 -0.127 0.000 0.658 82 V HN 0.460 nan 8.190 nan 0.000 0.452 83 N N 0.016 118.483 118.700 -0.390 0.000 2.223 83 N HA -0.155 4.590 4.740 0.009 0.000 0.185 83 N C 2.089 177.498 175.510 -0.168 0.000 1.016 83 N CA 1.675 54.504 53.050 -0.368 0.000 0.863 83 N CB -0.231 37.854 38.487 -0.670 0.000 0.983 83 N HN 0.405 nan 8.380 nan 0.000 0.429 84 S N -0.207 115.412 115.700 -0.135 0.000 2.355 84 S HA 0.022 4.497 4.470 0.009 0.000 0.222 84 S C 2.002 176.573 174.600 -0.048 0.000 1.031 84 S CA 0.888 59.048 58.200 -0.067 0.000 0.993 84 S CB -0.322 62.848 63.200 -0.049 0.000 0.859 84 S HN 0.368 nan 8.310 nan 0.000 0.453 85 I N 1.227 121.765 120.570 -0.054 0.000 2.226 85 I HA -0.130 4.045 4.170 0.009 0.000 0.245 85 I C 2.279 178.382 176.117 -0.025 0.000 1.100 85 I CA 0.957 62.233 61.300 -0.039 0.000 1.374 85 I CB -0.396 37.574 38.000 -0.049 0.000 1.057 85 I HN 0.205 nan 8.210 nan 0.000 0.413 86 V N 0.635 120.534 119.914 -0.024 0.000 2.358 86 V HA -0.307 3.819 4.120 0.009 0.000 0.246 86 V C 2.157 178.255 176.094 0.008 0.000 1.047 86 V CA 2.246 64.554 62.300 0.013 0.000 1.035 86 V CB -0.624 31.235 31.823 0.060 0.000 0.658 86 V HN 0.434 nan 8.190 nan 0.000 0.452 87 D N -0.078 120.315 120.400 -0.011 0.000 2.097 87 D HA -0.167 4.479 4.640 0.009 0.000 0.195 87 D C 2.254 178.555 176.300 0.003 0.000 0.989 87 D CA 1.413 55.408 54.000 -0.009 0.000 0.827 87 D CB -0.022 40.770 40.800 -0.014 0.000 0.966 87 D HN 0.492 nan 8.370 nan 0.000 0.456 88 E N -0.192 120.011 120.200 0.005 0.000 2.047 88 E HA -0.146 4.209 4.350 0.009 0.000 0.191 88 E C 2.142 178.767 176.600 0.042 0.000 0.987 88 E CA 0.849 57.260 56.400 0.019 0.000 0.799 88 E CB -0.171 29.535 29.700 0.011 0.000 0.752 88 E HN 0.315 nan 8.360 nan 0.000 0.449 89 A N 1.545 124.394 122.820 0.049 0.000 1.908 89 A HA -0.196 4.129 4.320 0.009 0.000 0.218 89 A C 2.200 179.848 177.584 0.107 0.000 1.181 89 A CA 1.211 53.310 52.037 0.104 0.000 0.627 89 A CB -0.697 18.380 19.000 0.128 0.000 0.818 89 A HN 0.284 nan 8.150 nan 0.000 0.445 90 L N -0.739 120.471 121.223 -0.023 0.000 2.141 90 L HA -0.145 4.200 4.340 0.009 0.000 0.209 90 L C 2.363 179.286 176.870 0.089 0.000 1.094 90 L CA 1.658 56.390 54.840 -0.179 0.000 0.763 90 L CB -0.282 41.613 42.059 -0.274 0.000 0.908 90 L HN 0.491 nan 8.230 nan 0.000 0.437 91 E N -0.343 119.918 120.200 0.102 0.000 2.072 91 E HA -0.207 4.148 4.350 0.009 0.000 0.191 91 E C 2.222 178.904 176.600 0.137 0.000 0.985 91 E CA 0.971 57.445 56.400 0.124 0.000 0.801 91 E CB -0.023 29.712 29.700 0.058 0.000 0.750 91 E HN 0.495 nan 8.360 nan 0.000 0.452 92 R N -0.231 120.344 120.500 0.125 0.000 2.152 92 R HA -0.119 4.226 4.340 0.009 0.000 0.232 92 R C 2.098 178.493 176.300 0.158 0.000 1.117 92 R CA 0.880 57.054 56.100 0.123 0.000 0.981 92 R CB -0.225 30.145 30.300 0.117 0.000 0.870 92 R HN 0.151 nan 8.270 nan 0.000 0.451 93 F N 0.421 120.379 119.950 0.014 0.000 2.128 93 F HA -0.119 4.413 4.527 0.009 0.000 0.295 93 F C 2.117 177.879 175.800 -0.064 0.000 1.100 93 F CA 1.594 59.577 58.000 -0.029 0.000 1.260 93 F CB -0.223 38.703 39.000 -0.124 0.000 1.009 93 F HN 0.010 nan 8.300 nan 0.000 0.476 94 H N -0.818 118.322 119.070 0.118 0.000 2.352 94 H HA -0.119 4.442 4.556 0.008 0.000 0.299 94 H C 2.309 177.630 175.328 -0.012 0.000 1.097 94 H CA 1.567 57.635 56.048 0.034 0.000 1.311 94 H CB -0.434 29.343 29.762 0.025 0.000 1.377 94 H HN 0.306 nan 8.280 nan 0.000 0.504 95 A N 0.630 123.523 122.820 0.122 0.000 1.908 95 A HA -0.177 4.148 4.320 0.009 0.000 0.218 95 A C 2.370 179.957 177.584 0.004 0.000 1.181 95 A CA 1.753 53.822 52.037 0.053 0.000 0.627 95 A CB -0.725 18.301 19.000 0.044 0.000 0.818 95 A HN 0.381 nan 8.150 nan 0.000 0.445 96 I N -0.463 120.083 120.570 -0.040 0.000 2.202 96 I HA -0.241 3.934 4.170 0.009 0.000 0.242 96 I C 2.955 179.007 176.117 -0.109 0.000 1.091 96 I CA 1.064 62.311 61.300 -0.088 0.000 1.368 96 I CB -0.354 37.554 38.000 -0.152 0.000 1.058 96 I HN 0.347 nan 8.210 nan 0.000 0.410 97 A N 0.560 123.288 122.820 -0.154 0.000 1.969 97 A HA -0.040 4.286 4.320 0.009 0.000 0.218 97 A C 2.313 179.876 177.584 -0.036 0.000 1.169 97 A CA 1.702 53.665 52.037 -0.122 0.000 0.635 97 A CB -0.595 18.311 19.000 -0.157 0.000 0.810 97 A HN 0.435 nan 8.150 nan 0.000 0.445 98 A N -0.822 121.999 122.820 0.001 0.000 2.275 98 A HA 0.501 4.826 4.320 0.009 0.000 0.212 98 A C 1.338 178.925 177.584 0.006 0.000 1.201 98 A CA 0.768 52.818 52.037 0.020 0.000 0.843 98 A CB -0.607 18.422 19.000 0.050 0.000 0.873 98 A HN 0.632 nan 8.150 nan 0.000 0.492 99 G N -0.008 108.788 108.800 -0.006 0.000 2.606 99 G HA2 0.527 4.492 3.960 0.009 0.000 0.262 99 G HA3 0.527 4.492 3.960 0.009 0.000 0.262 99 G C -2.540 172.355 174.900 -0.009 0.000 1.394 99 G CA -1.126 43.970 45.100 -0.007 0.000 1.044 99 G HN 0.222 nan 8.290 nan 0.000 0.553 100 P HA 0.562 nan 4.420 nan 0.000 0.276 100 P C 0.200 177.494 177.300 -0.010 0.000 1.261 100 P CA 0.570 63.666 63.100 -0.008 0.000 0.800 100 P CB 0.958 32.655 31.700 -0.005 0.000 1.066 101 G N -1.004 107.790 108.800 -0.010 0.000 2.555 101 G HA2 0.046 4.012 3.960 0.009 0.000 0.686 101 G HA3 0.046 4.012 3.960 0.009 0.000 0.686 101 G C -0.430 174.461 174.900 -0.015 0.000 1.275 101 G CA -0.366 44.727 45.100 -0.011 0.000 0.871 101 G HN 0.615 nan 8.290 nan 0.000 0.603 102 S N 0.297 115.987 115.700 -0.018 0.000 2.614 102 S HA 0.598 5.073 4.470 0.009 0.000 0.265 102 S C -0.417 174.167 174.600 -0.026 0.000 1.303 102 S CA -0.491 57.695 58.200 -0.024 0.000 1.000 102 S CB 0.965 64.147 63.200 -0.029 0.000 0.935 102 S HN 0.415 nan 8.310 nan 0.000 0.551 103 P HA -0.026 nan 4.420 nan 0.000 0.216 103 P C 1.381 178.659 177.300 -0.036 0.000 1.150 103 P CA 1.293 64.370 63.100 -0.038 0.000 0.843 103 P CB -0.241 31.428 31.700 -0.052 0.000 0.787 104 G N -0.313 108.459 108.800 -0.047 0.000 2.422 104 G HA2 -0.221 3.745 3.960 0.009 0.000 0.218 104 G HA3 -0.221 3.745 3.960 0.009 0.000 0.218 104 G C 1.430 176.337 174.900 0.011 0.000 1.140 104 G CA 0.515 45.595 45.100 -0.033 0.000 0.775 104 G HN 0.291 nan 8.290 nan 0.000 0.545 105 E N 0.037 120.239 120.200 0.003 0.000 2.072 105 E HA -0.016 4.339 4.350 0.009 0.000 0.190 105 E C 2.755 179.387 176.600 0.054 0.000 0.982 105 E CA 0.395 56.813 56.400 0.029 0.000 0.803 105 E CB -0.023 29.679 29.700 0.004 0.000 0.755 105 E HN 0.269 nan 8.360 nan 0.000 0.453 106 R N 0.521 121.026 120.500 0.009 0.000 2.081 106 R HA -0.086 4.259 4.340 0.009 0.000 0.235 106 R C 2.343 178.621 176.300 -0.036 0.000 1.131 106 R CA 0.907 56.990 56.100 -0.027 0.000 0.960 106 R CB -0.180 30.090 30.300 -0.050 0.000 0.856 106 R HN 0.144 nan 8.270 nan 0.000 0.436 107 I N 0.244 120.817 120.570 0.004 0.000 2.163 107 I HA -0.315 3.860 4.170 0.009 0.000 0.243 107 I C 2.330 178.480 176.117 0.056 0.000 1.085 107 I CA 1.863 63.184 61.300 0.035 0.000 1.347 107 I CB -0.932 37.121 38.000 0.089 0.000 1.044 107 I HN 0.291 nan 8.210 nan 0.000 0.408 108 H N 1.234 120.305 119.070 0.002 0.000 2.321 108 H HA -0.105 4.455 4.556 0.005 0.000 0.300 108 H C 2.188 177.520 175.328 0.007 0.000 1.087 108 H CA 2.220 58.276 56.048 0.014 0.000 1.319 108 H CB 0.005 29.773 29.762 0.010 0.000 1.379 108 H HN 0.269 nan 8.280 nan 0.000 0.501 109 A N 0.662 123.465 122.820 -0.029 0.000 1.908 109 A HA -0.128 4.198 4.320 0.009 0.000 0.218 109 A C 2.558 180.070 177.584 -0.120 0.000 1.181 109 A CA 1.649 53.636 52.037 -0.083 0.000 0.627 109 A CB -0.943 18.044 19.000 -0.021 0.000 0.818 109 A HN 0.499 nan 8.150 nan 0.000 0.445 110 L N -0.834 120.300 121.223 -0.148 0.000 2.046 110 L HA -0.177 4.168 4.340 0.009 0.000 0.208 110 L C 2.540 179.436 176.870 0.043 0.000 1.077 110 L CA 1.050 55.769 54.840 -0.201 0.000 0.747 110 L CB -0.486 41.305 42.059 -0.446 0.000 0.896 110 L HN 0.375 nan 8.230 nan 0.000 0.432 111 L N -1.245 119.983 121.223 0.008 0.000 2.093 111 L HA -0.164 4.181 4.340 0.009 0.000 0.208 111 L C 2.489 179.373 176.870 0.023 0.000 1.085 111 L CA 0.667 55.543 54.840 0.060 0.000 0.755 111 L CB -0.462 41.608 42.059 0.018 0.000 0.904 111 L HN 0.047 nan 8.230 nan 0.000 0.435 112 V N -0.137 119.712 119.914 -0.108 0.000 2.295 112 V HA -0.269 3.857 4.120 0.009 0.000 0.246 112 V C 2.535 178.620 176.094 -0.015 0.000 1.049 112 V CA 1.976 64.216 62.300 -0.100 0.000 1.024 112 V CB -0.442 31.274 31.823 -0.178 0.000 0.648 112 V HN 0.437 nan 8.190 nan 0.000 0.447 113 E N 0.314 120.529 120.200 0.025 0.000 2.051 113 E HA -0.267 4.088 4.350 0.009 0.000 0.192 113 E C 2.126 178.810 176.600 0.140 0.000 0.991 113 E CA 2.044 58.493 56.400 0.082 0.000 0.799 113 E CB -0.498 29.268 29.700 0.110 0.000 0.748 113 E HN 0.751 nan 8.360 nan 0.000 0.449 114 H N -0.684 118.464 119.070 0.130 0.000 2.321 114 H HA -0.056 4.505 4.556 0.008 0.000 0.300 114 H C 1.847 177.173 175.328 -0.004 0.000 1.087 114 H CA 2.621 58.731 56.048 0.102 0.000 1.319 114 H CB -0.410 29.447 29.762 0.157 0.000 1.379 114 H HN 0.213 nan 8.280 nan 0.000 0.501 115 T N 0.518 115.060 114.554 -0.020 0.000 2.746 115 T HA -0.103 4.252 4.350 0.009 0.000 0.267 115 T C 2.088 176.697 174.700 -0.151 0.000 1.039 115 T CA 1.291 63.327 62.100 -0.106 0.000 1.142 115 T CB -0.123 68.722 68.868 -0.038 0.000 0.866 115 T HN 0.322 nan 8.240 nan 0.000 0.444 116 R N 0.673 121.114 120.500 -0.098 0.000 2.083 116 R HA -0.103 4.242 4.340 0.009 0.000 0.237 116 R C 2.745 178.979 176.300 -0.110 0.000 1.137 116 R CA 1.824 57.866 56.100 -0.097 0.000 0.951 116 R CB -0.790 29.481 30.300 -0.049 0.000 0.851 116 R HN 0.364 nan 8.270 nan 0.000 0.434 117 T N 1.381 115.870 114.554 -0.108 0.000 2.788 117 T HA -0.083 4.273 4.350 0.009 0.000 0.268 117 T C 1.841 176.431 174.700 -0.183 0.000 1.044 117 T CA 0.916 62.944 62.100 -0.121 0.000 1.139 117 T CB -0.055 68.757 68.868 -0.094 0.000 0.867 117 T HN 0.062 nan 8.240 nan 0.000 0.454 118 I N 1.351 121.766 120.570 -0.259 0.000 2.142 118 I HA -0.056 4.119 4.170 0.009 0.000 0.240 118 I C 2.366 178.377 176.117 -0.177 0.000 1.078 118 I CA 1.268 62.422 61.300 -0.242 0.000 1.343 118 I CB -1.367 36.478 38.000 -0.258 0.000 1.046 118 I HN 0.271 nan 8.210 nan 0.000 0.405 119 L N -0.052 121.043 121.223 -0.214 0.000 2.191 119 L HA -0.175 4.170 4.340 0.009 0.000 0.212 119 L C 2.604 179.414 176.870 -0.100 0.000 1.103 119 L CA 1.150 55.853 54.840 -0.229 0.000 0.769 119 L CB -0.544 41.263 42.059 -0.420 0.000 0.908 119 L HN 0.220 nan 8.230 nan 0.000 0.438 120 R N -0.287 120.157 120.500 -0.093 0.000 2.210 120 R HA 0.067 4.412 4.340 0.009 0.000 0.203 120 R C 0.470 176.741 176.300 -0.048 0.000 1.010 120 R CA 0.472 56.541 56.100 -0.053 0.000 1.008 120 R CB 0.169 30.437 30.300 -0.052 0.000 0.923 120 R HN 0.370 nan 8.270 nan 0.000 0.469 121 N N 0.786 119.443 118.700 -0.073 0.000 2.696 121 N HA 0.112 4.857 4.740 0.009 0.000 0.308 121 N C 0.409 175.868 175.510 -0.085 0.000 1.915 121 N CA -0.005 52.999 53.050 -0.076 0.000 0.906 121 N CB 1.157 39.587 38.487 -0.095 0.000 1.284 121 N HN 0.061 nan 8.380 nan 0.000 0.488 122 L N 0.055 121.246 121.223 -0.052 0.000 2.017 122 L HA -0.165 4.181 4.340 0.009 0.000 0.208 122 L C 1.586 178.421 176.870 -0.058 0.000 1.073 122 L CA 1.418 56.238 54.840 -0.034 0.000 0.745 122 L CB -0.085 41.985 42.059 0.019 0.000 0.894 122 L HN 0.085 nan 8.230 nan 0.000 0.432 123 D N -0.016 120.351 120.400 -0.056 0.000 2.178 123 D HA -0.128 4.517 4.640 0.009 0.000 0.202 123 D C 2.221 178.453 176.300 -0.113 0.000 0.974 123 D CA 1.349 55.305 54.000 -0.073 0.000 0.841 123 D CB -0.075 40.687 40.800 -0.064 0.000 0.953 123 D HN 0.313 nan 8.370 nan 0.000 0.478 124 A N 0.708 123.461 122.820 -0.112 0.000 1.933 124 A HA -0.202 4.124 4.320 0.009 0.000 0.218 124 A C 2.003 179.500 177.584 -0.145 0.000 1.175 124 A CA 1.615 53.583 52.037 -0.116 0.000 0.628 124 A CB -0.743 18.197 19.000 -0.100 0.000 0.814 124 A HN 0.203 nan 8.150 nan 0.000 0.444 125 N N -0.731 117.842 118.700 -0.212 0.000 2.142 125 N HA -0.087 4.658 4.740 0.009 0.000 0.186 125 N C 1.657 176.849 175.510 -0.530 0.000 1.023 125 N CA 1.837 54.685 53.050 -0.338 0.000 0.852 125 N CB -0.280 38.013 38.487 -0.324 0.000 0.998 125 N HN 0.436 nan 8.380 nan 0.000 0.424 126 T N 0.877 115.141 114.554 -0.484 0.000 2.788 126 T HA -0.103 4.253 4.350 0.009 0.000 0.268 126 T C 1.780 176.384 174.700 -0.161 0.000 1.044 126 T CA 0.665 62.564 62.100 -0.335 0.000 1.139 126 T CB -0.283 68.549 68.868 -0.059 0.000 0.867 126 T HN 0.092 nan 8.240 nan 0.000 0.454 127 L N 0.249 121.383 121.223 -0.149 0.000 2.093 127 L HA 0.138 4.484 4.340 0.009 0.000 0.208 127 L C 1.967 178.758 176.870 -0.131 0.000 1.085 127 L CA 1.427 56.189 54.840 -0.130 0.000 0.755 127 L CB -0.696 41.272 42.059 -0.152 0.000 0.904 127 L HN 0.195 nan 8.230 nan 0.000 0.435 128 F N -1.301 118.450 119.950 -0.333 0.000 2.146 128 F HA -0.244 4.289 4.527 0.010 0.000 0.298 128 F C 1.651 177.160 175.800 -0.485 0.000 1.096 128 F CA 1.685 59.404 58.000 -0.468 0.000 1.275 128 F CB -0.116 38.455 39.000 -0.713 0.000 1.008 128 F HN 0.129 nan 8.300 nan 0.000 0.480 129 Y N -0.890 119.451 120.300 0.068 0.000 2.478 129 Y HA 0.240 4.795 4.550 0.008 0.000 0.261 129 Y C 1.398 177.335 175.900 0.062 0.000 1.127 129 Y CA 0.331 58.484 58.100 0.089 0.000 1.288 129 Y CB -1.272 37.276 38.460 0.146 0.000 1.084 129 Y HN -0.003 nan 8.280 nan 0.000 0.530 136 S N 2.588 118.228 115.700 -0.099 0.000 2.448 136 S HA 0.328 4.803 4.470 0.009 0.000 0.279 136 S C -1.693 172.841 174.600 -0.109 0.000 1.195 136 S CA -1.154 56.977 58.200 -0.115 0.000 1.051 136 S CB 0.911 64.005 63.200 -0.177 0.000 0.948 136 S HN 0.040 nan 8.310 nan 0.000 0.493 137 P HA -0.154 nan 4.420 nan 0.000 0.215 137 P C 1.314 178.576 177.300 -0.064 0.000 1.163 137 P CA 1.194 64.258 63.100 -0.060 0.000 0.894 137 P CB 0.122 31.796 31.700 -0.044 0.000 0.791 138 E N -0.569 119.587 120.200 -0.075 0.000 2.153 138 E HA -0.157 4.199 4.350 0.009 0.000 0.194 138 E C 2.099 178.650 176.600 -0.082 0.000 0.988 138 E CA 1.015 57.375 56.400 -0.066 0.000 0.811 138 E CB -0.443 29.217 29.700 -0.067 0.000 0.746 138 E HN 0.368 nan 8.360 nan 0.000 0.466 139 R N 0.608 121.005 120.500 -0.171 0.000 2.090 139 R HA -0.058 4.287 4.340 0.009 0.000 0.228 139 R C 2.153 178.427 176.300 -0.043 0.000 1.110 139 R CA 0.720 56.682 56.100 -0.230 0.000 0.973 139 R CB -0.077 29.840 30.300 -0.637 0.000 0.869 139 R HN 0.132 nan 8.270 nan 0.000 0.440 140 E N 0.967 121.121 120.200 -0.076 0.000 2.077 140 E HA -0.160 4.196 4.350 0.009 0.000 0.193 140 E C 2.038 178.620 176.600 -0.030 0.000 0.989 140 E CA 1.047 57.407 56.400 -0.067 0.000 0.800 140 E CB -0.144 29.514 29.700 -0.071 0.000 0.746 140 E HN 0.315 nan 8.360 nan 0.000 0.452 141 R N 0.877 121.369 120.500 -0.013 0.000 2.103 141 R HA -0.126 4.219 4.340 0.009 0.000 0.242 141 R C 1.517 177.841 176.300 0.039 0.000 1.142 141 R CA 0.851 56.958 56.100 0.011 0.000 0.960 141 R CB -0.251 30.053 30.300 0.007 0.000 0.858 141 R HN 0.085 nan 8.270 nan 0.000 0.439 145 K N 1.285 121.744 120.400 0.098 0.000 2.097 145 K HA -0.037 4.288 4.320 0.009 0.000 0.206 145 K C 1.600 178.264 176.600 0.107 0.000 1.049 145 K CA 1.394 57.735 56.287 0.091 0.000 0.933 145 K CB 0.190 32.734 32.500 0.074 0.000 0.717 145 K HN -0.112 nan 8.250 nan 0.000 0.442 146 R N 1.114 121.697 120.500 0.139 0.000 2.073 146 R HA -0.053 4.292 4.340 0.009 0.000 0.229 146 R C 2.063 178.487 176.300 0.207 0.000 1.120 146 R CA 1.333 57.518 56.100 0.141 0.000 0.967 146 R CB -0.744 29.658 30.300 0.169 0.000 0.862 146 R HN 0.430 nan 8.270 nan 0.000 0.436 147 E N 0.664 121.027 120.200 0.271 0.000 2.097 147 E HA -0.171 4.184 4.350 0.009 0.000 0.196 147 E C 2.150 178.861 176.600 0.186 0.000 1.000 147 E CA 1.049 57.606 56.400 0.261 0.000 0.804 147 E CB -0.114 29.745 29.700 0.265 0.000 0.740 147 E HN 0.289 nan 8.360 nan 0.000 0.454 148 R N 0.686 121.270 120.500 0.141 0.000 2.081 148 R HA -0.156 4.190 4.340 0.009 0.000 0.235 148 R C 2.259 178.610 176.300 0.084 0.000 1.131 148 R CA 1.317 57.478 56.100 0.101 0.000 0.960 148 R CB -0.158 30.192 30.300 0.083 0.000 0.856 148 R HN 0.266 nan 8.270 nan 0.000 0.436 149 E N -0.395 119.844 120.200 0.066 0.000 2.051 149 E HA -0.221 4.134 4.350 0.009 0.000 0.192 149 E C 1.826 178.408 176.600 -0.032 0.000 0.991 149 E CA 1.424 57.833 56.400 0.015 0.000 0.799 149 E CB -0.207 29.487 29.700 -0.010 0.000 0.748 149 E HN 0.331 nan 8.360 nan 0.000 0.449 150 Y N 1.268 121.492 120.300 -0.126 0.000 2.081 150 Y HA -0.284 4.271 4.550 0.007 0.000 0.280 150 Y C 2.801 178.647 175.900 -0.090 0.000 1.163 150 Y CA 1.904 59.834 58.100 -0.283 0.000 1.135 150 Y CB -0.819 37.364 38.460 -0.461 0.000 0.970 150 Y HN 0.054 nan 8.280 nan 0.000 0.498 151 T N -0.553 114.077 114.554 0.127 0.000 2.708 151 T HA -0.189 4.166 4.350 0.009 0.000 0.266 151 T C 1.661 176.416 174.700 0.091 0.000 1.037 151 T CA 1.722 63.874 62.100 0.086 0.000 1.146 151 T CB -0.312 68.593 68.868 0.062 0.000 0.865 151 T HN 0.402 nan 8.240 nan 0.000 0.435 152 E N 0.433 120.683 120.200 0.083 0.000 2.106 152 E HA 0.020 4.376 4.350 0.009 0.000 0.192 152 E C 0.890 177.540 176.600 0.082 0.000 0.984 152 E CA 0.346 56.791 56.400 0.074 0.000 0.806 152 E CB -0.246 29.494 29.700 0.066 0.000 0.750 152 E HN 0.491 nan 8.360 nan 0.000 0.458 156 R N 0.761 121.314 120.500 0.089 0.000 2.105 156 R HA -0.087 4.259 4.340 0.009 0.000 0.239 156 R C 2.020 178.363 176.300 0.071 0.000 1.135 156 R CA 1.282 57.425 56.100 0.073 0.000 0.967 156 R CB -0.122 30.212 30.300 0.057 0.000 0.861 156 R HN 0.083 nan 8.270 nan 0.000 0.442 157 L N -0.489 120.780 121.223 0.076 0.000 2.156 157 L HA -0.134 4.211 4.340 0.009 0.000 0.208 157 L C 1.962 178.873 176.870 0.069 0.000 1.095 157 L CA 1.466 56.339 54.840 0.054 0.000 0.770 157 L CB -0.404 41.676 42.059 0.036 0.000 0.914 157 L HN 0.100 nan 8.230 nan 0.000 0.439 158 Y N -0.669 119.639 120.300 0.013 0.000 2.263 158 Y HA -0.113 4.442 4.550 0.008 0.000 0.292 158 Y C 2.356 178.262 175.900 0.011 0.000 1.130 158 Y CA 1.239 59.346 58.100 0.013 0.000 1.179 158 Y CB -0.157 38.314 38.460 0.018 0.000 0.998 158 Y HN 0.187 nan 8.280 nan 0.000 0.532 159 A N 0.148 123.061 122.820 0.155 0.000 1.902 159 A HA -0.199 4.127 4.320 0.009 0.000 0.217 159 A C 2.035 179.622 177.584 0.004 0.000 1.181 159 A CA 1.931 54.018 52.037 0.084 0.000 0.623 159 A CB -0.614 18.437 19.000 0.084 0.000 0.818 159 A HN 0.600 nan 8.150 nan 0.000 0.443 160 E N -0.716 119.480 120.200 -0.007 0.000 2.051 160 E HA -0.110 4.245 4.350 0.009 0.000 0.192 160 E C 2.153 178.713 176.600 -0.067 0.000 0.991 160 E CA 0.821 57.204 56.400 -0.027 0.000 0.799 160 E CB -0.398 29.292 29.700 -0.018 0.000 0.748 160 E HN 0.600 nan 8.360 nan 0.000 0.449 161 G N 0.764 109.493 108.800 -0.118 0.000 2.432 161 G HA2 -0.216 3.750 3.960 0.009 0.000 0.219 161 G HA3 -0.216 3.750 3.960 0.009 0.000 0.219 161 G C 1.708 176.490 174.900 -0.197 0.000 1.135 161 G CA 0.603 45.600 45.100 -0.172 0.000 0.767 161 G HN 0.113 nan 8.290 nan 0.000 0.550 162 V N 1.265 121.047 119.914 -0.220 0.000 2.379 162 V HA -0.030 4.096 4.120 0.009 0.000 0.245 162 V C 3.274 179.326 176.094 -0.070 0.000 1.044 162 V CA 1.738 63.948 62.300 -0.150 0.000 1.036 162 V CB -0.589 31.180 31.823 -0.090 0.000 0.664 162 V HN 0.448 nan 8.190 nan 0.000 0.453 163 A N 0.726 123.516 122.820 -0.050 0.000 1.940 163 A HA -0.215 4.110 4.320 0.009 0.000 0.219 163 A C 2.269 179.834 177.584 -0.031 0.000 1.176 163 A CA 2.368 54.389 52.037 -0.028 0.000 0.631 163 A CB -0.791 18.199 19.000 -0.017 0.000 0.814 163 A HN 0.632 nan 8.150 nan 0.000 0.446 164 T N -4.530 109.998 114.554 -0.043 0.000 3.144 164 T HA 0.422 4.777 4.350 0.009 0.000 0.249 164 T C 1.283 175.956 174.700 -0.044 0.000 1.089 164 T CA 0.969 63.045 62.100 -0.039 0.000 0.989 164 T CB 0.002 68.846 68.868 -0.040 0.000 0.992 164 T HN 1.685 nan 8.240 nan 0.000 0.540 165 G N 1.560 110.330 108.800 -0.050 0.000 2.162 165 G HA2 -0.336 3.629 3.960 0.009 0.000 0.260 165 G HA3 -0.336 3.629 3.960 0.009 0.000 0.260 165 G C 0.550 175.414 174.900 -0.060 0.000 0.976 165 G CA 0.560 45.631 45.100 -0.048 0.000 0.655 165 G HN 0.611 nan 8.290 nan 0.000 0.533 166 E N -0.770 119.382 120.200 -0.079 0.000 2.170 166 E HA 0.220 4.576 4.350 0.009 0.000 0.191 166 E C 1.095 177.629 176.600 -0.110 0.000 0.981 166 E CA 0.262 56.611 56.400 -0.085 0.000 0.830 166 E CB 0.012 29.659 29.700 -0.087 0.000 0.775 166 E HN 0.602 nan 8.360 nan 0.000 0.470 167 L N 1.365 122.487 121.223 -0.167 0.000 2.333 167 L HA 0.323 4.668 4.340 0.009 0.000 0.269 167 L C -0.363 176.423 176.870 -0.139 0.000 1.010 167 L CA -1.384 53.319 54.840 -0.229 0.000 0.818 167 L CB 1.475 43.191 42.059 -0.572 0.000 1.306 167 L HN 0.070 nan 8.230 nan 0.000 0.430 168 L N 1.809 123.012 121.223 -0.033 0.000 2.559 168 L HA -0.019 4.326 4.340 0.009 0.000 0.274 168 L C 0.355 177.292 176.870 0.111 0.000 1.205 168 L CA 0.552 55.427 54.840 0.058 0.000 0.907 168 L CB -0.020 42.107 42.059 0.113 0.000 1.153 168 L HN 0.461 nan 8.230 nan 0.000 0.490 169 D N 4.893 125.334 120.400 0.069 0.000 2.498 169 D HA 0.221 4.866 4.640 0.009 0.000 0.229 169 D C -0.628 175.734 176.300 0.103 0.000 1.188 169 D CA 0.142 54.191 54.000 0.081 0.000 1.028 169 D CB -0.059 40.763 40.800 0.037 0.000 1.087 169 D HN 0.359 nan 8.370 nan 0.000 0.510 170 V N 0.243 120.260 119.914 0.173 0.000 3.102 170 V HA 0.446 4.571 4.120 0.009 0.000 0.312 170 V C 0.124 176.277 176.094 0.098 0.000 1.135 170 V CA -1.250 61.110 62.300 0.101 0.000 1.022 170 V CB 1.955 33.810 31.823 0.053 0.000 1.056 170 V HN 0.212 nan 8.190 nan 0.000 0.436 171 D N 2.594 123.010 120.400 0.027 0.000 2.487 171 D HA 0.108 4.753 4.640 0.009 0.000 0.243 171 D C -1.617 174.652 176.300 -0.051 0.000 1.154 171 D CA -0.703 53.304 54.000 0.011 0.000 0.876 171 D CB 1.977 42.773 40.800 -0.007 0.000 1.161 171 D HN 0.414 nan 8.370 nan 0.000 0.478 172 P HA -0.129 nan 4.420 nan 0.000 0.216 172 P C 1.227 178.449 177.300 -0.131 0.000 1.150 172 P CA 1.338 64.405 63.100 -0.054 0.000 0.843 172 P CB 0.141 31.898 31.700 0.096 0.000 0.787 173 T N -1.072 113.444 114.554 -0.064 0.000 2.821 173 T HA -0.081 4.274 4.350 0.009 0.000 0.267 173 T C 1.844 176.491 174.700 -0.088 0.000 1.046 173 T CA 1.169 63.236 62.100 -0.055 0.000 1.139 173 T CB -0.987 67.869 68.868 -0.021 0.000 0.871 173 T HN -0.084 nan 8.240 nan 0.000 0.454 174 V N 1.714 121.565 119.914 -0.104 0.000 2.307 174 V HA -0.110 4.015 4.120 0.009 0.000 0.245 174 V C 2.935 178.931 176.094 -0.164 0.000 1.045 174 V CA 1.579 63.814 62.300 -0.108 0.000 1.024 174 V CB -1.263 30.511 31.823 -0.082 0.000 0.651 174 V HN 0.523 nan 8.190 nan 0.000 0.449 175 A N 0.086 122.728 122.820 -0.296 0.000 1.858 175 A HA -0.235 4.090 4.320 0.009 0.000 0.216 175 A C 2.418 179.822 177.584 -0.299 0.000 1.190 175 A CA 2.637 54.417 52.037 -0.428 0.000 0.617 175 A CB -1.149 17.173 19.000 -1.130 0.000 0.827 175 A HN 0.494 nan 8.150 nan 0.000 0.443 176 T N 0.474 114.864 114.554 -0.273 0.000 2.684 176 T HA -0.093 4.262 4.350 0.009 0.000 0.267 176 T C 2.191 176.843 174.700 -0.080 0.000 1.036 176 T CA 1.900 63.926 62.100 -0.124 0.000 1.148 176 T CB -0.531 68.299 68.868 -0.064 0.000 0.863 176 T HN 0.614 nan 8.240 nan 0.000 0.436 177 A N 1.035 123.808 122.820 -0.077 0.000 1.969 177 A HA -0.081 4.245 4.320 0.009 0.000 0.218 177 A C 2.537 180.087 177.584 -0.057 0.000 1.169 177 A CA 1.871 53.875 52.037 -0.056 0.000 0.635 177 A CB -1.014 17.959 19.000 -0.045 0.000 0.810 177 A HN 0.486 nan 8.150 nan 0.000 0.445 178 T N 0.263 114.775 114.554 -0.070 0.000 2.812 178 T HA 0.017 4.372 4.350 0.009 0.000 0.264 178 T C 1.822 176.504 174.700 -0.030 0.000 1.042 178 T CA 1.267 63.331 62.100 -0.059 0.000 1.140 178 T CB -0.288 68.540 68.868 -0.066 0.000 0.870 178 T HN 0.354 nan 8.240 nan 0.000 0.445 179 L N 0.416 121.621 121.223 -0.029 0.000 2.027 179 L HA 0.026 4.371 4.340 0.009 0.000 0.206 179 L C 2.496 179.383 176.870 0.029 0.000 1.074 179 L CA 1.092 55.940 54.840 0.013 0.000 0.745 179 L CB -0.590 41.482 42.059 0.022 0.000 0.898 179 L HN 0.220 nan 8.230 nan 0.000 0.433 180 L N -0.413 120.804 121.223 -0.010 0.000 2.046 180 L HA -0.120 4.225 4.340 0.009 0.000 0.208 180 L C 2.713 179.609 176.870 0.043 0.000 1.077 180 L CA 1.353 56.172 54.840 -0.034 0.000 0.747 180 L CB -1.202 40.760 42.059 -0.162 0.000 0.896 180 L HN 0.327 nan 8.230 nan 0.000 0.432 181 G N -0.214 108.594 108.800 0.014 0.000 2.469 181 G HA2 -0.303 3.663 3.960 0.009 0.000 0.219 181 G HA3 -0.303 3.663 3.960 0.009 0.000 0.219 181 G C 1.762 176.714 174.900 0.087 0.000 1.150 181 G CA 0.917 46.033 45.100 0.026 0.000 0.763 181 G HN 0.480 nan 8.290 nan 0.000 0.561 182 A N 0.993 123.858 122.820 0.075 0.000 1.933 182 A HA 0.269 4.595 4.320 0.009 0.000 0.218 182 A C 2.798 180.506 177.584 0.206 0.000 1.175 182 A CA 2.292 54.405 52.037 0.126 0.000 0.628 182 A CB -0.686 18.368 19.000 0.090 0.000 0.814 182 A HN 0.784 nan 8.150 nan 0.000 0.444 183 A N -0.111 122.815 122.820 0.175 0.000 1.872 183 A HA -0.002 4.323 4.320 0.009 0.000 0.214 183 A C 2.103 179.771 177.584 0.140 0.000 1.187 183 A CA 1.384 53.523 52.037 0.170 0.000 0.614 183 A CB -0.571 18.572 19.000 0.239 0.000 0.826 183 A HN 0.466 nan 8.150 nan 0.000 0.442 184 I N -1.781 118.894 120.570 0.174 0.000 2.226 184 I HA -0.285 3.890 4.170 0.009 0.000 0.245 184 I C 2.456 178.706 176.117 0.222 0.000 1.100 184 I CA 1.175 62.577 61.300 0.170 0.000 1.374 184 I CB -0.333 37.745 38.000 0.129 0.000 1.057 184 I HN 0.654 nan 8.210 nan 0.000 0.413 185 W N 2.350 123.652 121.300 0.003 0.000 2.359 185 W HA -0.292 4.373 4.660 0.008 0.000 0.275 185 W C 2.573 179.036 176.519 -0.093 0.000 1.217 185 W CA 1.979 59.293 57.345 -0.052 0.000 1.196 185 W CB -0.173 29.329 29.460 0.071 0.000 1.129 185 W HN 0.383 nan 8.180 nan 0.000 0.566 186 T N -1.388 113.114 114.554 -0.087 0.000 2.760 186 T HA -0.381 3.975 4.350 0.009 0.000 0.269 186 T C 1.569 175.895 174.700 -0.622 0.000 1.047 186 T CA 1.888 63.559 62.100 -0.714 0.000 1.139 186 T CB -1.374 67.187 68.868 -0.512 0.000 0.855 186 T HN 0.474 nan 8.240 nan 0.000 0.471 187 Y N 1.772 121.856 120.300 -0.359 0.000 2.333 187 Y HA 0.147 4.702 4.550 0.008 0.000 0.290 187 Y C 2.372 178.091 175.900 -0.302 0.000 1.144 187 Y CA 0.415 58.356 58.100 -0.265 0.000 1.228 187 Y CB -0.459 37.913 38.460 -0.147 0.000 0.985 187 Y HN 0.073 nan 8.280 nan 0.000 0.542 188 R N -0.119 119.830 120.500 -0.918 0.000 2.173 188 R HA -0.008 4.337 4.340 0.009 0.000 0.208 188 R C 1.759 177.840 176.300 -0.364 0.000 1.035 188 R CA 1.316 56.943 56.100 -0.789 0.000 1.004 188 R CB -0.357 29.151 30.300 -1.319 0.000 0.917 188 R HN 0.772 nan 8.270 nan 0.000 0.462 189 W N -1.086 120.005 121.300 -0.349 0.000 2.904 189 W HA 0.171 4.836 4.660 0.008 0.000 0.265 189 W C -0.017 176.485 176.519 -0.029 0.000 1.138 189 W CA -0.552 56.701 57.345 -0.153 0.000 1.455 189 W CB -0.592 28.811 29.460 -0.095 0.000 0.924 189 W HN -0.235 nan 8.180 nan 0.000 0.619 190 Y N 4.825 124.695 120.300 -0.716 0.000 2.632 190 Y HA 0.179 4.734 4.550 0.009 0.000 0.329 190 Y C -0.334 175.441 175.900 -0.208 0.000 1.174 190 Y CA 0.344 58.092 58.100 -0.587 0.000 1.469 190 Y CB 0.286 38.291 38.460 -0.758 0.000 1.242 190 Y HN -0.154 nan 8.280 nan 0.000 0.540 191 D N 8.740 128.711 120.400 -0.715 0.000 2.392 191 D HA 0.276 4.921 4.640 0.009 0.000 0.228 191 D C -2.060 173.694 176.300 -0.909 0.000 1.074 191 D CA -2.376 51.279 54.000 -0.575 0.000 0.838 191 D CB 1.917 42.575 40.800 -0.238 0.000 1.067 191 D HN 0.347 nan 8.370 nan 0.000 0.511 192 P HA -0.068 nan 4.420 nan 0.000 0.218 192 P C 0.442 177.605 177.300 -0.229 0.000 1.149 192 P CA 0.935 63.751 63.100 -0.473 0.000 0.817 192 P CB 0.348 31.940 31.700 -0.179 0.000 0.785 193 E N -0.414 119.673 120.200 -0.188 0.000 2.494 193 E HA 0.140 4.495 4.350 0.009 0.000 0.193 193 E C 1.208 177.757 176.600 -0.085 0.000 1.074 193 E CA -0.308 56.032 56.400 -0.101 0.000 0.867 193 E CB -0.191 29.464 29.700 -0.075 0.000 0.924 193 E HN 0.214 nan 8.360 nan 0.000 0.502 194 G N 1.232 109.961 108.800 -0.120 0.000 2.580 194 G HA2 0.004 3.969 3.960 0.009 0.000 0.278 194 G HA3 0.004 3.969 3.960 0.009 0.000 0.278 194 G C 0.915 175.813 174.900 -0.004 0.000 1.212 194 G CA -0.516 44.550 45.100 -0.056 0.000 0.939 194 G HN 0.147 nan 8.290 nan 0.000 0.513 195 R N -0.551 119.963 120.500 0.024 0.000 2.094 195 R HA -0.086 4.260 4.340 0.009 0.000 0.239 195 R C 0.630 176.971 176.300 0.068 0.000 1.137 195 R CA 0.805 56.930 56.100 0.041 0.000 0.943 195 R CB -0.830 29.495 30.300 0.042 0.000 0.850 195 R HN 0.299 nan 8.270 nan 0.000 0.433 196 L N 3.092 124.379 121.223 0.106 0.000 2.349 196 L HA 0.140 4.485 4.340 0.009 0.000 0.275 196 L C 0.605 177.587 176.870 0.187 0.000 1.115 196 L CA -0.605 54.322 54.840 0.145 0.000 0.820 196 L CB 1.425 43.597 42.059 0.189 0.000 1.135 196 L HN 0.361 nan 8.230 nan 0.000 0.445 197 S N 1.859 117.649 115.700 0.149 0.000 2.655 197 S HA 0.390 4.866 4.470 0.009 0.000 0.265 197 S C 1.079 175.764 174.600 0.143 0.000 1.240 197 S CA -0.189 58.103 58.200 0.153 0.000 0.986 197 S CB 1.539 64.792 63.200 0.087 0.000 0.985 197 S HN 0.676 nan 8.310 nan 0.000 0.562 198 A N 0.611 123.484 122.820 0.089 0.000 1.933 198 A HA -0.098 4.228 4.320 0.009 0.000 0.218 198 A C 1.789 179.319 177.584 -0.090 0.000 1.175 198 A CA 1.664 53.634 52.037 -0.112 0.000 0.628 198 A CB -1.073 17.864 19.000 -0.104 0.000 0.814 198 A HN 0.879 nan 8.150 nan 0.000 0.444 199 D N -0.271 120.117 120.400 -0.020 0.000 2.144 199 D HA -0.126 4.519 4.640 0.009 0.000 0.200 199 D C 1.894 178.201 176.300 0.012 0.000 0.978 199 D CA 1.474 55.470 54.000 -0.006 0.000 0.833 199 D CB -0.312 40.494 40.800 0.011 0.000 0.961 199 D HN 0.667 nan 8.370 nan 0.000 0.470 200 E N 0.334 120.554 120.200 0.034 0.000 2.072 200 E HA -0.093 4.263 4.350 0.009 0.000 0.191 200 E C 2.337 178.977 176.600 0.066 0.000 0.985 200 E CA 0.495 56.928 56.400 0.056 0.000 0.801 200 E CB 0.167 29.913 29.700 0.076 0.000 0.750 200 E HN 0.070 nan 8.360 nan 0.000 0.452 201 V N 0.923 120.870 119.914 0.055 0.000 2.358 201 V HA -0.207 3.918 4.120 0.009 0.000 0.246 201 V C 2.311 178.426 176.094 0.034 0.000 1.047 201 V CA 1.191 63.535 62.300 0.072 0.000 1.035 201 V CB -0.310 31.508 31.823 -0.009 0.000 0.658 201 V HN 0.127 nan 8.190 nan 0.000 0.452 202 V N -0.108 119.789 119.914 -0.029 0.000 2.343 202 V HA -0.223 3.902 4.120 0.009 0.000 0.247 202 V C 2.639 178.746 176.094 0.022 0.000 1.051 202 V CA 2.109 64.396 62.300 -0.022 0.000 1.036 202 V CB -0.573 31.219 31.823 -0.052 0.000 0.654 202 V HN 0.573 nan 8.190 nan 0.000 0.451 203 E N 0.259 120.481 120.200 0.036 0.000 2.051 203 E HA -0.248 4.107 4.350 0.009 0.000 0.192 203 E C 2.272 178.920 176.600 0.080 0.000 0.991 203 E CA 1.792 58.229 56.400 0.061 0.000 0.799 203 E CB -0.124 29.610 29.700 0.056 0.000 0.748 203 E HN 0.703 nan 8.360 nan 0.000 0.449 204 Q N -0.022 119.827 119.800 0.081 0.000 2.079 204 Q HA -0.084 4.261 4.340 0.009 0.000 0.200 204 Q C 2.524 178.585 176.000 0.102 0.000 0.974 204 Q CA 1.280 57.137 55.803 0.090 0.000 0.840 204 Q CB -0.056 28.739 28.738 0.094 0.000 0.898 204 Q HN 0.336 nan 8.270 nan 0.000 0.430 205 I N 0.874 121.512 120.570 0.114 0.000 2.127 205 I HA -0.301 3.874 4.170 0.009 0.000 0.241 205 I C 2.659 178.842 176.117 0.110 0.000 1.075 205 I CA 1.724 63.099 61.300 0.126 0.000 1.334 205 I CB -0.598 37.488 38.000 0.144 0.000 1.040 205 I HN 0.382 nan 8.210 nan 0.000 0.405 206 T N -1.278 113.333 114.554 0.096 0.000 2.867 206 T HA -0.230 4.125 4.350 0.009 0.000 0.268 206 T C 1.958 176.756 174.700 0.164 0.000 1.057 206 T CA 1.117 63.282 62.100 0.108 0.000 1.136 206 T CB -0.401 68.490 68.868 0.038 0.000 0.874 206 T HN 0.288 nan 8.240 nan 0.000 0.466 207 R N -0.023 120.560 120.500 0.139 0.000 2.115 207 R HA 0.142 4.488 4.340 0.009 0.000 0.226 207 R C 2.334 178.692 176.300 0.097 0.000 1.100 207 R CA 0.703 56.872 56.100 0.115 0.000 0.980 207 R CB -0.419 29.936 30.300 0.091 0.000 0.875 207 R HN 0.378 nan 8.270 nan 0.000 0.445 208 L N 0.787 122.070 121.223 0.101 0.000 2.005 208 L HA -0.088 4.257 4.340 0.009 0.000 0.207 208 L C 1.898 178.832 176.870 0.105 0.000 1.072 208 L CA 1.690 56.591 54.840 0.102 0.000 0.744 208 L CB -0.384 41.736 42.059 0.102 0.000 0.895 208 L HN 0.215 nan 8.230 nan 0.000 0.433 209 L N -1.236 120.052 121.223 0.109 0.000 2.083 209 L HA -0.199 4.146 4.340 0.009 0.000 0.209 209 L C 2.444 179.375 176.870 0.102 0.000 1.083 209 L CA 0.810 55.713 54.840 0.105 0.000 0.752 209 L CB -0.742 41.381 42.059 0.107 0.000 0.899 209 L HN 0.358 nan 8.230 nan 0.000 0.433 210 L N 0.219 121.509 121.223 0.111 0.000 2.005 210 L HA -0.163 4.182 4.340 0.009 0.000 0.207 210 L C 1.797 178.696 176.870 0.050 0.000 1.072 210 L CA 2.056 56.952 54.840 0.093 0.000 0.744 210 L CB -0.625 41.495 42.059 0.101 0.000 0.895 210 L HN 0.238 nan 8.230 nan 0.000 0.433 211 N N -0.562 118.163 118.700 0.041 0.000 2.392 211 N HA 0.338 5.083 4.740 0.009 0.000 0.177 211 N C 0.552 176.061 175.510 -0.001 0.000 1.066 211 N CA 0.529 53.588 53.050 0.015 0.000 0.895 211 N CB 0.243 38.740 38.487 0.016 0.000 0.988 211 N HN 0.541 nan 8.380 nan 0.000 0.457 212 G N 0.667 109.478 108.800 0.018 0.000 2.795 212 G HA2 -0.306 3.659 3.960 0.009 0.000 0.664 212 G HA3 -0.306 3.659 3.960 0.009 0.000 0.664 212 G C 0.145 175.058 174.900 0.021 0.000 1.381 212 G CA 0.010 45.100 45.100 -0.017 0.000 0.853 212 G HN 0.384 nan 8.290 nan 0.000 0.545 213 Y N -0.679 119.626 120.300 0.007 0.000 2.475 213 Y HA 0.389 4.943 4.550 0.008 0.000 0.289 213 Y C 1.643 177.544 175.900 0.000 0.000 1.121 213 Y CA 0.713 58.814 58.100 0.002 0.000 1.257 213 Y CB 0.061 38.517 38.460 -0.006 0.000 1.026 213 Y HN 0.627 nan 8.280 nan 0.000 0.555 214 R N 2.534 122.885 120.500 -0.248 0.000 2.265 214 R HA 0.258 4.603 4.340 0.009 0.000 0.314 214 R C -0.098 176.161 176.300 -0.069 0.000 1.053 214 R CA -0.435 55.584 56.100 -0.134 0.000 0.931 214 R CB 0.615 30.773 30.300 -0.238 0.000 1.024 214 R HN 0.304 nan 8.270 nan 0.000 0.457 215 R N 0.000 120.489 120.500 -0.018 0.000 2.786 215 R HA 0.000 4.345 4.340 0.009 0.000 0.208 215 R CA 0.000 56.092 56.100 -0.013 0.000 0.921 215 R CB 0.000 30.302 30.300 0.003 0.000 0.687 215 R HN 0.000 nan 8.270 nan 0.000 0.535