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 1bcf_1_E DATA FIRST_RESID 1 DATA SEQUENCE MKGDTKVINY LNKLLGNELV AINQYFLHAR MFKNWGLKRL NDVEYHESID DATA SEQUENCE EMKHADRYIE RILFLEGLPN LQDLGKLNIG EDVEEMLRSD LALELDGAKN DATA SEQUENCE LREAIGYADS VHDYVSRDMM IEILRDEEGH IDWLETELDL IQKMGLQNYL DATA SEQUENCE QAQIREEG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.060 176.300 -0.399 0.000 1.140 1 M CA 0.000 55.010 55.300 -0.483 0.000 0.988 1 M CB 0.000 32.266 32.600 -0.557 0.000 1.302 2 K N 3.096 123.370 120.400 -0.211 0.000 2.401 2 K HA 0.600 4.918 4.320 -0.003 0.000 0.278 2 K C -0.064 176.472 176.600 -0.105 0.000 1.018 2 K CA 0.414 56.616 56.287 -0.142 0.000 0.981 2 K CB 0.817 33.266 32.500 -0.085 0.000 0.933 2 K HN 0.695 nan 8.250 nan 0.000 0.477 3 G N 3.097 111.853 108.800 -0.074 0.000 2.919 3 G HA2 0.284 4.243 3.960 -0.003 0.000 0.303 3 G HA3 0.284 4.243 3.960 -0.003 0.000 0.303 3 G C -1.520 173.387 174.900 0.012 0.000 1.611 3 G CA -0.416 44.666 45.100 -0.030 0.000 0.876 3 G HN 0.971 nan 8.290 nan 0.000 0.481 4 D N 0.769 121.181 120.400 0.020 0.000 5.148 4 D HA -0.190 4.449 4.640 -0.003 0.000 0.234 4 D C 1.562 177.899 176.300 0.062 0.000 1.348 4 D CA 1.206 55.239 54.000 0.055 0.000 1.228 4 D CB -0.089 40.761 40.800 0.085 0.000 0.664 4 D HN 0.331 nan 8.370 nan 0.000 0.328 5 T N 3.368 117.945 114.554 0.039 0.000 2.684 5 T HA -0.218 4.130 4.350 -0.003 0.000 0.267 5 T C 1.835 176.533 174.700 -0.004 0.000 1.036 5 T CA 1.084 63.190 62.100 0.009 0.000 1.148 5 T CB -0.055 68.807 68.868 -0.011 0.000 0.863 5 T HN 0.333 nan 8.240 nan 0.000 0.436 6 K N 0.833 121.238 120.400 0.009 0.000 2.063 6 K HA -0.055 4.263 4.320 -0.003 0.000 0.208 6 K C 2.319 178.931 176.600 0.019 0.000 1.048 6 K CA 0.877 57.105 56.287 -0.098 0.000 0.928 6 K CB -0.805 31.603 32.500 -0.152 0.000 0.713 6 K HN 0.263 nan 8.250 nan 0.000 0.442 7 V N 1.506 121.555 119.914 0.225 0.000 2.343 7 V HA -0.221 3.898 4.120 -0.003 0.000 0.247 7 V C 2.298 178.487 176.094 0.158 0.000 1.051 7 V CA 1.518 63.986 62.300 0.281 0.000 1.036 7 V CB -0.340 31.624 31.823 0.234 0.000 0.654 7 V HN 0.232 nan 8.190 nan 0.000 0.451 8 I N 0.542 121.162 120.570 0.082 0.000 2.614 8 I HA -0.181 3.987 4.170 -0.003 0.000 0.258 8 I C 2.114 178.230 176.117 -0.002 0.000 1.189 8 I CA 1.239 62.565 61.300 0.044 0.000 1.462 8 I CB -0.503 37.511 38.000 0.023 0.000 1.092 8 I HN 0.362 nan 8.210 nan 0.000 0.442 9 N N 0.126 118.793 118.700 -0.055 0.000 2.207 9 N HA -0.139 4.600 4.740 -0.003 0.000 0.182 9 N C 1.746 177.170 175.510 -0.143 0.000 1.020 9 N CA 1.116 54.082 53.050 -0.140 0.000 0.858 9 N CB -0.319 38.017 38.487 -0.251 0.000 0.991 9 N HN 0.199 nan 8.380 nan 0.000 0.427 10 Y N 0.643 120.889 120.300 -0.089 0.000 2.181 10 Y HA -0.076 4.473 4.550 -0.003 0.000 0.288 10 Y C 1.897 177.720 175.900 -0.128 0.000 1.146 10 Y CA 0.711 58.753 58.100 -0.096 0.000 1.164 10 Y CB -0.489 37.935 38.460 -0.060 0.000 0.982 10 Y HN 0.024 nan 8.280 nan 0.000 0.515 11 L N 0.233 121.495 121.223 0.066 0.000 2.042 11 L HA -0.246 4.092 4.340 -0.003 0.000 0.210 11 L C 2.072 178.814 176.870 -0.214 0.000 1.076 11 L CA 1.614 56.409 54.840 -0.076 0.000 0.749 11 L CB -1.252 40.846 42.059 0.065 0.000 0.893 11 L HN 0.255 nan 8.230 nan 0.000 0.432 12 N N -0.371 118.266 118.700 -0.106 0.000 2.244 12 N HA -0.192 4.547 4.740 -0.003 0.000 0.183 12 N C 1.865 177.299 175.510 -0.127 0.000 1.016 12 N CA 0.969 53.957 53.050 -0.104 0.000 0.866 12 N CB 0.033 38.482 38.487 -0.064 0.000 0.980 12 N HN 0.440 nan 8.380 nan 0.000 0.430 13 K N 0.354 120.683 120.400 -0.118 0.000 2.062 13 K HA -0.068 4.250 4.320 -0.003 0.000 0.205 13 K C 1.699 178.226 176.600 -0.123 0.000 1.051 13 K CA 0.672 56.903 56.287 -0.094 0.000 0.941 13 K CB -0.032 32.432 32.500 -0.059 0.000 0.719 13 K HN -0.084 nan 8.250 nan 0.000 0.440 14 L N 1.528 122.623 121.223 -0.212 0.000 2.046 14 L HA -0.123 4.215 4.340 -0.003 0.000 0.208 14 L C 2.347 178.984 176.870 -0.389 0.000 1.077 14 L CA 1.148 55.793 54.840 -0.325 0.000 0.747 14 L CB -1.004 40.724 42.059 -0.550 0.000 0.896 14 L HN 0.297 nan 8.230 nan 0.000 0.432 15 L N -0.311 120.626 121.223 -0.477 0.000 2.046 15 L HA -0.069 4.269 4.340 -0.003 0.000 0.208 15 L C 2.321 179.162 176.870 -0.050 0.000 1.077 15 L CA 2.103 56.827 54.840 -0.193 0.000 0.747 15 L CB -1.301 40.696 42.059 -0.104 0.000 0.896 15 L HN 0.246 nan 8.230 nan 0.000 0.432 16 G N -0.836 107.922 108.800 -0.071 0.000 2.418 16 G HA2 -0.321 3.638 3.960 -0.003 0.000 0.217 16 G HA3 -0.321 3.638 3.960 -0.003 0.000 0.217 16 G C 1.412 176.303 174.900 -0.015 0.000 1.158 16 G CA 1.005 46.085 45.100 -0.034 0.000 0.771 16 G HN 0.603 nan 8.290 nan 0.000 0.545 17 N N 0.223 118.911 118.700 -0.021 0.000 2.104 17 N HA -0.111 4.628 4.740 -0.003 0.000 0.190 17 N C 2.090 177.629 175.510 0.048 0.000 1.024 17 N CA 1.046 54.100 53.050 0.008 0.000 0.853 17 N CB -0.039 38.455 38.487 0.011 0.000 1.008 17 N HN 0.201 nan 8.380 nan 0.000 0.424 18 E N 1.225 121.476 120.200 0.084 0.000 2.051 18 E HA -0.126 4.222 4.350 -0.003 0.000 0.192 18 E C 2.232 178.892 176.600 0.100 0.000 0.991 18 E CA 0.677 57.167 56.400 0.149 0.000 0.799 18 E CB -0.387 29.456 29.700 0.239 0.000 0.748 18 E HN 0.434 nan 8.360 nan 0.000 0.449 19 L N 0.658 121.919 121.223 0.063 0.000 2.042 19 L HA -0.165 4.174 4.340 -0.003 0.000 0.210 19 L C 2.691 179.570 176.870 0.016 0.000 1.076 19 L CA 1.131 55.992 54.840 0.035 0.000 0.749 19 L CB -0.676 41.394 42.059 0.018 0.000 0.893 19 L HN 0.063 nan 8.230 nan 0.000 0.432 20 V N -0.218 119.698 119.914 0.004 0.000 2.427 20 V HA -0.187 3.932 4.120 -0.003 0.000 0.248 20 V C 2.549 178.618 176.094 -0.041 0.000 1.051 20 V CA 1.750 64.037 62.300 -0.022 0.000 1.048 20 V CB -0.138 31.666 31.823 -0.031 0.000 0.666 20 V HN 0.365 nan 8.190 nan 0.000 0.456 21 A N 1.156 123.964 122.820 -0.020 0.000 1.930 21 A HA -0.096 4.222 4.320 -0.003 0.000 0.217 21 A C 2.287 179.909 177.584 0.064 0.000 1.175 21 A CA 1.869 53.877 52.037 -0.050 0.000 0.627 21 A CB -0.671 18.354 19.000 0.041 0.000 0.815 21 A HN 0.728 nan 8.150 nan 0.000 0.443 22 I N -0.608 120.024 120.570 0.102 0.000 2.226 22 I HA -0.211 3.957 4.170 -0.003 0.000 0.245 22 I C 1.525 177.714 176.117 0.121 0.000 1.100 22 I CA 2.482 63.859 61.300 0.128 0.000 1.374 22 I CB -1.254 36.781 38.000 0.057 0.000 1.057 22 I HN 0.158 nan 8.210 nan 0.000 0.413 23 N N 1.357 120.083 118.700 0.043 0.000 2.142 23 N HA -0.225 4.513 4.740 -0.003 0.000 0.186 23 N C 1.934 177.450 175.510 0.010 0.000 1.023 23 N CA 1.715 54.782 53.050 0.029 0.000 0.852 23 N CB -0.483 37.996 38.487 -0.013 0.000 0.998 23 N HN 0.593 nan 8.380 nan 0.000 0.424 24 Q N -0.994 118.750 119.800 -0.093 0.000 2.079 24 Q HA -0.113 4.225 4.340 -0.003 0.000 0.200 24 Q C 1.311 177.123 176.000 -0.313 0.000 0.974 24 Q CA 1.099 56.729 55.803 -0.288 0.000 0.840 24 Q CB -0.056 28.457 28.738 -0.374 0.000 0.898 24 Q HN 0.360 nan 8.270 nan 0.000 0.430 25 Y N -0.837 119.384 120.300 -0.131 0.000 2.293 25 Y HA -0.159 4.389 4.550 -0.003 0.000 0.291 25 Y C 1.777 177.692 175.900 0.024 0.000 1.137 25 Y CA 0.831 58.908 58.100 -0.038 0.000 1.202 25 Y CB -0.344 38.103 38.460 -0.021 0.000 0.990 25 Y HN 0.206 nan 8.280 nan 0.000 0.537 26 F N -0.997 119.016 119.950 0.105 0.000 2.206 26 F HA -0.136 4.390 4.527 -0.002 0.000 0.298 26 F C 2.143 177.971 175.800 0.047 0.000 1.090 26 F CA 0.751 58.796 58.000 0.076 0.000 1.323 26 F CB -0.288 38.738 39.000 0.043 0.000 1.028 26 F HN 0.025 nan 8.300 nan 0.000 0.492 27 L N -0.217 121.096 121.223 0.150 0.000 2.056 27 L HA -0.179 4.159 4.340 -0.003 0.000 0.207 27 L C 2.333 179.183 176.870 -0.033 0.000 1.078 27 L CA 1.952 56.822 54.840 0.049 0.000 0.749 27 L CB -1.266 40.806 42.059 0.022 0.000 0.901 27 L HN 0.059 nan 8.230 nan 0.000 0.433 28 H N -0.062 118.919 119.070 -0.148 0.000 2.319 28 H HA -0.048 4.507 4.556 -0.002 0.000 0.299 28 H C 2.217 177.287 175.328 -0.430 0.000 1.092 28 H CA 1.307 57.135 56.048 -0.367 0.000 1.302 28 H CB -0.828 28.854 29.762 -0.134 0.000 1.373 28 H HN 0.462 nan 8.280 nan 0.000 0.497 29 A N 1.430 124.262 122.820 0.020 0.000 1.873 29 A HA -0.233 4.085 4.320 -0.003 0.000 0.218 29 A C 2.427 179.951 177.584 -0.099 0.000 1.193 29 A CA 1.943 54.007 52.037 0.044 0.000 0.629 29 A CB -0.257 18.685 19.000 -0.096 0.000 0.826 29 A HN 0.215 nan 8.150 nan 0.000 0.447 30 R N -0.951 119.412 120.500 -0.229 0.000 2.148 30 R HA 0.061 4.399 4.340 -0.003 0.000 0.227 30 R C 2.067 178.188 176.300 -0.298 0.000 1.103 30 R CA 1.215 57.182 56.100 -0.223 0.000 0.983 30 R CB -0.764 29.429 30.300 -0.177 0.000 0.874 30 R HN 0.681 nan 8.270 nan 0.000 0.451 31 M N -0.623 118.700 119.600 -0.461 0.000 2.123 31 M HA -0.081 4.397 4.480 -0.003 0.000 0.263 31 M C 1.640 177.316 176.300 -1.040 0.000 1.069 31 M CA 1.505 56.296 55.300 -0.849 0.000 1.133 31 M CB -0.277 31.739 32.600 -0.973 0.000 1.356 31 M HN -0.070 nan 8.290 nan 0.000 0.415 32 F N 0.774 120.432 119.950 -0.487 0.000 2.075 32 F HA -0.195 4.330 4.527 -0.003 0.000 0.297 32 F C 2.492 178.236 175.800 -0.093 0.000 1.113 32 F CA 1.414 59.315 58.000 -0.165 0.000 1.218 32 F CB -1.110 37.897 39.000 0.013 0.000 0.984 32 F HN 0.091 nan 8.300 nan 0.000 0.472 33 K N 0.549 120.994 120.400 0.075 0.000 2.034 33 K HA -0.324 3.995 4.320 -0.003 0.000 0.214 33 K C 2.050 178.651 176.600 0.001 0.000 1.051 33 K CA 2.049 58.347 56.287 0.019 0.000 0.931 33 K CB -0.509 31.958 32.500 -0.056 0.000 0.715 33 K HN 0.197 nan 8.250 nan 0.000 0.446 34 N N -0.035 118.601 118.700 -0.106 0.000 2.094 34 N HA -0.202 4.536 4.740 -0.003 0.000 0.191 34 N C 1.253 176.807 175.510 0.073 0.000 1.023 34 N CA 1.762 54.754 53.050 -0.096 0.000 0.857 34 N CB -0.202 38.129 38.487 -0.261 0.000 1.013 34 N HN 0.341 nan 8.380 nan 0.000 0.426 35 W N -0.313 121.029 121.300 0.070 0.000 2.937 35 W HA 0.367 5.027 4.660 0.000 0.000 0.245 35 W C 1.519 178.074 176.519 0.061 0.000 1.306 35 W CA 0.980 58.369 57.345 0.073 0.000 1.470 35 W CB -1.066 28.461 29.460 0.112 0.000 1.132 35 W HN 0.356 nan 8.180 nan 0.000 0.675 36 G N -0.270 108.678 108.800 0.245 0.000 2.159 36 G HA2 -0.246 3.713 3.960 -0.003 0.000 0.227 36 G HA3 -0.246 3.713 3.960 -0.003 0.000 0.227 36 G C -0.155 174.820 174.900 0.126 0.000 0.986 36 G CA -0.400 44.789 45.100 0.147 0.000 0.651 36 G HN -0.005 nan 8.290 nan 0.000 0.523 37 L N 1.693 123.024 121.223 0.180 0.000 2.399 37 L HA 0.375 4.713 4.340 -0.003 0.000 0.257 37 L C 1.763 178.672 176.870 0.066 0.000 1.236 37 L CA 0.185 55.095 54.840 0.116 0.000 1.144 37 L CB 0.084 42.246 42.059 0.173 0.000 1.379 37 L HN 0.239 nan 8.230 nan 0.000 0.414 38 K N 0.806 121.223 120.400 0.029 0.000 2.063 38 K HA -0.185 4.134 4.320 -0.003 0.000 0.208 38 K C 1.929 178.522 176.600 -0.010 0.000 1.048 38 K CA 1.257 57.546 56.287 0.004 0.000 0.928 38 K CB 0.152 32.646 32.500 -0.009 0.000 0.713 38 K HN 0.365 nan 8.250 nan 0.000 0.442 39 R N 0.800 121.285 120.500 -0.024 0.000 2.081 39 R HA -0.137 4.202 4.340 -0.003 0.000 0.235 39 R C 2.091 178.384 176.300 -0.011 0.000 1.131 39 R CA 1.120 57.206 56.100 -0.024 0.000 0.960 39 R CB -0.085 30.192 30.300 -0.038 0.000 0.856 39 R HN 0.044 nan 8.270 nan 0.000 0.436 40 L N 1.268 122.458 121.223 -0.056 0.000 2.109 40 L HA -0.096 4.243 4.340 -0.003 0.000 0.207 40 L C 2.045 178.934 176.870 0.032 0.000 1.086 40 L CA 1.778 56.541 54.840 -0.127 0.000 0.760 40 L CB -1.071 40.603 42.059 -0.642 0.000 0.910 40 L HN 0.317 nan 8.230 nan 0.000 0.437 41 N N -0.565 118.193 118.700 0.097 0.000 2.106 41 N HA -0.198 4.541 4.740 -0.003 0.000 0.188 41 N C 1.507 177.055 175.510 0.063 0.000 1.029 41 N CA 1.538 54.671 53.050 0.138 0.000 0.848 41 N CB -0.036 38.491 38.487 0.066 0.000 1.007 41 N HN 0.184 nan 8.380 nan 0.000 0.423 42 D N -0.491 119.915 120.400 0.010 0.000 2.104 42 D HA -0.123 4.516 4.640 -0.003 0.000 0.194 42 D C 1.994 178.296 176.300 0.003 0.000 0.994 42 D CA 1.103 55.105 54.000 0.002 0.000 0.830 42 D CB -0.334 40.448 40.800 -0.030 0.000 0.959 42 D HN 0.150 nan 8.370 nan 0.000 0.452 43 V N 1.022 120.879 119.914 -0.095 0.000 2.270 43 V HA -0.157 3.962 4.120 -0.003 0.000 0.245 43 V C 2.309 178.205 176.094 -0.329 0.000 1.043 43 V CA 1.435 63.547 62.300 -0.314 0.000 1.014 43 V CB -0.404 31.021 31.823 -0.663 0.000 0.645 43 V HN 0.168 nan 8.190 nan 0.000 0.447 44 E N -0.554 119.552 120.200 -0.157 0.000 2.160 44 E HA -0.263 4.086 4.350 -0.003 0.000 0.195 44 E C 2.021 178.535 176.600 -0.143 0.000 0.991 44 E CA 1.693 58.041 56.400 -0.086 0.000 0.810 44 E CB -0.315 29.575 29.700 0.315 0.000 0.742 44 E HN 0.790 nan 8.360 nan 0.000 0.466 45 Y N 0.885 121.090 120.300 -0.158 0.000 2.163 45 Y HA -0.248 4.300 4.550 -0.003 0.000 0.288 45 Y C 2.499 178.344 175.900 -0.092 0.000 1.136 45 Y CA 2.226 60.232 58.100 -0.157 0.000 1.147 45 Y CB -0.464 37.906 38.460 -0.149 0.000 0.987 45 Y HN 0.120 nan 8.280 nan 0.000 0.509 46 H N 0.201 119.112 119.070 -0.264 0.000 2.457 46 H HA -0.058 4.497 4.556 -0.003 0.000 0.294 46 H C 1.835 176.927 175.328 -0.392 0.000 1.064 46 H CA 2.069 57.925 56.048 -0.321 0.000 1.330 46 H CB -0.125 29.532 29.762 -0.174 0.000 1.395 46 H HN 0.538 nan 8.280 nan 0.000 0.541 47 E N -0.716 119.073 120.200 -0.685 0.000 2.150 47 E HA -0.143 4.206 4.350 -0.003 0.000 0.193 47 E C 2.264 178.421 176.600 -0.739 0.000 0.985 47 E CA 0.918 56.752 56.400 -0.944 0.000 0.814 47 E CB -0.041 28.818 29.700 -1.401 0.000 0.752 47 E HN 0.347 nan 8.360 nan 0.000 0.466 48 S N 0.470 115.845 115.700 -0.541 0.000 2.368 48 S HA -0.117 4.351 4.470 -0.003 0.000 0.225 48 S C 1.908 176.384 174.600 -0.206 0.000 1.030 48 S CA 0.715 58.798 58.200 -0.195 0.000 0.999 48 S CB -0.027 63.182 63.200 0.014 0.000 0.844 48 S HN 0.147 nan 8.310 nan 0.000 0.459 49 I N 2.073 122.446 120.570 -0.328 0.000 2.315 49 I HA -0.091 4.078 4.170 -0.003 0.000 0.248 49 I C 1.957 177.929 176.117 -0.242 0.000 1.117 49 I CA 1.154 62.308 61.300 -0.244 0.000 1.404 49 I CB -1.503 36.382 38.000 -0.191 0.000 1.071 49 I HN 0.287 nan 8.210 nan 0.000 0.419 50 D N 1.024 121.192 120.400 -0.386 0.000 2.097 50 D HA -0.160 4.478 4.640 -0.003 0.000 0.195 50 D C 2.062 178.091 176.300 -0.451 0.000 0.989 50 D CA 1.052 54.796 54.000 -0.426 0.000 0.827 50 D CB -0.079 40.465 40.800 -0.428 0.000 0.966 50 D HN 0.277 nan 8.370 nan 0.000 0.456 51 E N 0.440 120.502 120.200 -0.229 0.000 2.085 51 E HA -0.146 4.203 4.350 -0.003 0.000 0.194 51 E C 2.251 178.862 176.600 0.019 0.000 0.994 51 E CA 0.539 56.943 56.400 0.006 0.000 0.801 51 E CB -0.397 29.391 29.700 0.148 0.000 0.743 51 E HN 0.403 nan 8.360 nan 0.000 0.453 52 M N 0.359 119.932 119.600 -0.044 0.000 2.149 52 M HA -0.181 4.297 4.480 -0.003 0.000 0.261 52 M C 2.089 178.377 176.300 -0.021 0.000 1.064 52 M CA 1.532 56.817 55.300 -0.026 0.000 1.102 52 M CB -0.099 32.465 32.600 -0.059 0.000 1.369 52 M HN -0.026 nan 8.290 nan 0.000 0.408 53 K N -1.356 118.998 120.400 -0.077 0.000 2.167 53 K HA -0.071 4.248 4.320 -0.003 0.000 0.203 53 K C 1.657 178.254 176.600 -0.005 0.000 1.052 53 K CA 0.937 57.188 56.287 -0.061 0.000 0.956 53 K CB -0.201 32.237 32.500 -0.102 0.000 0.735 53 K HN 0.511 nan 8.250 nan 0.000 0.451 54 H N 0.280 119.334 119.070 -0.027 0.000 2.319 54 H HA -0.120 4.434 4.556 -0.003 0.000 0.299 54 H C 2.207 177.490 175.328 -0.075 0.000 1.092 54 H CA 0.928 56.929 56.048 -0.078 0.000 1.302 54 H CB 0.072 29.847 29.762 0.023 0.000 1.373 54 H HN 0.260 nan 8.280 nan 0.000 0.497 55 A N 0.906 123.855 122.820 0.215 0.000 1.883 55 A HA -0.269 4.050 4.320 -0.003 0.000 0.217 55 A C 2.044 179.718 177.584 0.149 0.000 1.186 55 A CA 2.091 54.270 52.037 0.237 0.000 0.624 55 A CB -0.570 18.530 19.000 0.165 0.000 0.822 55 A HN 0.442 nan 8.150 nan 0.000 0.444 56 D N -0.914 119.530 120.400 0.073 0.000 2.149 56 D HA -0.156 4.482 4.640 -0.003 0.000 0.198 56 D C 2.091 178.409 176.300 0.030 0.000 0.990 56 D CA 1.259 55.287 54.000 0.047 0.000 0.839 56 D CB -0.186 40.626 40.800 0.020 0.000 0.948 56 D HN 0.426 nan 8.370 nan 0.000 0.460 57 R N -1.397 119.087 120.500 -0.026 0.000 2.083 57 R HA -0.163 4.175 4.340 -0.003 0.000 0.237 57 R C 2.224 178.487 176.300 -0.063 0.000 1.137 57 R CA 1.404 57.446 56.100 -0.096 0.000 0.951 57 R CB -0.329 29.849 30.300 -0.204 0.000 0.851 57 R HN 0.287 nan 8.270 nan 0.000 0.434 58 Y N 0.452 120.788 120.300 0.060 0.000 2.145 58 Y HA -0.155 4.393 4.550 -0.003 0.000 0.286 58 Y C 2.109 178.043 175.900 0.057 0.000 1.145 58 Y CA 1.080 59.214 58.100 0.057 0.000 1.148 58 Y CB -0.424 38.068 38.460 0.053 0.000 0.981 58 Y HN 0.030 nan 8.280 nan 0.000 0.507 59 I N -0.075 120.624 120.570 0.216 0.000 2.194 59 I HA -0.317 3.852 4.170 -0.003 0.000 0.246 59 I C 2.120 178.306 176.117 0.114 0.000 1.093 59 I CA 1.712 63.093 61.300 0.136 0.000 1.355 59 I CB -0.438 37.621 38.000 0.097 0.000 1.046 59 I HN 0.334 nan 8.210 nan 0.000 0.413 60 E N 0.274 120.534 120.200 0.100 0.000 2.107 60 E HA -0.213 4.135 4.350 -0.003 0.000 0.191 60 E C 2.220 178.900 176.600 0.133 0.000 0.982 60 E CA 0.658 57.113 56.400 0.092 0.000 0.809 60 E CB -0.074 29.657 29.700 0.052 0.000 0.756 60 E HN 0.244 nan 8.360 nan 0.000 0.459 61 R N 1.550 122.135 120.500 0.142 0.000 2.066 61 R HA -0.069 4.270 4.340 -0.003 0.000 0.232 61 R C 2.091 178.516 176.300 0.209 0.000 1.131 61 R CA 1.144 57.358 56.100 0.189 0.000 0.955 61 R CB -0.575 29.830 30.300 0.176 0.000 0.851 61 R HN 0.133 nan 8.270 nan 0.000 0.432 62 I N 0.102 120.774 120.570 0.169 0.000 2.208 62 I HA -0.273 3.895 4.170 -0.003 0.000 0.245 62 I C 1.694 177.870 176.117 0.099 0.000 1.097 62 I CA 0.791 62.164 61.300 0.121 0.000 1.363 62 I CB -0.312 37.746 38.000 0.097 0.000 1.051 62 I HN 0.147 nan 8.210 nan 0.000 0.413 63 L N -0.119 121.172 121.223 0.113 0.000 2.093 63 L HA -0.202 4.136 4.340 -0.003 0.000 0.208 63 L C 2.281 179.222 176.870 0.118 0.000 1.085 63 L CA 1.754 56.651 54.840 0.096 0.000 0.755 63 L CB -1.192 40.924 42.059 0.095 0.000 0.904 63 L HN 0.194 nan 8.230 nan 0.000 0.435 64 F N -0.334 119.636 119.950 0.033 0.000 2.102 64 F HA -0.200 4.326 4.527 -0.003 0.000 0.298 64 F C 2.044 177.861 175.800 0.029 0.000 1.105 64 F CA 1.239 59.257 58.000 0.029 0.000 1.239 64 F CB -0.355 38.663 39.000 0.031 0.000 0.991 64 F HN -0.007 nan 8.300 nan 0.000 0.474 65 L N 1.116 122.267 121.223 -0.120 0.000 2.633 65 L HA -0.079 4.259 4.340 -0.003 0.000 0.235 65 L C 0.590 177.372 176.870 -0.146 0.000 1.163 65 L CA 1.019 55.748 54.840 -0.185 0.000 0.859 65 L CB -1.725 40.337 42.059 0.005 0.000 0.973 65 L HN 0.339 nan 8.230 nan 0.000 0.451 66 E N -1.409 118.726 120.200 -0.109 0.000 2.468 66 E HA -0.153 4.196 4.350 -0.003 0.000 0.264 66 E C 0.653 177.234 176.600 -0.032 0.000 1.069 66 E CA 0.309 56.667 56.400 -0.070 0.000 0.768 66 E CB -1.851 27.790 29.700 -0.098 0.000 1.332 66 E HN 0.524 nan 8.360 nan 0.000 0.398 67 G N 0.066 108.861 108.800 -0.008 0.000 2.932 67 G HA2 0.759 4.717 3.960 -0.003 0.000 0.283 67 G HA3 0.759 4.717 3.960 -0.003 0.000 0.283 67 G C -0.965 173.940 174.900 0.008 0.000 1.336 67 G CA -0.848 44.251 45.100 -0.001 0.000 1.056 67 G HN 0.052 nan 8.290 nan 0.000 0.522 68 L N 0.952 122.178 121.223 0.005 0.000 2.319 68 L HA 0.433 4.771 4.340 -0.003 0.000 0.281 68 L C -2.267 174.609 176.870 0.010 0.000 1.005 68 L CA -1.756 53.089 54.840 0.008 0.000 0.828 68 L CB 2.546 44.606 42.059 0.001 0.000 1.227 68 L HN 0.244 nan 8.230 nan 0.000 0.415 69 P HA 0.038 nan 4.420 nan 0.000 0.266 69 P C -1.214 176.091 177.300 0.009 0.000 1.195 69 P CA -0.080 63.035 63.100 0.023 0.000 0.768 69 P CB 0.416 32.141 31.700 0.041 0.000 0.838 70 N N 3.010 121.710 118.700 -0.001 0.000 2.546 70 N HA 0.166 4.905 4.740 -0.003 0.000 0.238 70 N C -0.379 175.128 175.510 -0.006 0.000 0.984 70 N CA -0.104 52.941 53.050 -0.009 0.000 0.935 70 N CB -0.140 38.333 38.487 -0.022 0.000 1.122 70 N HN 0.287 nan 8.380 nan 0.000 0.510 71 L N 2.390 123.612 121.223 -0.002 0.000 2.910 71 L HA 0.239 4.578 4.340 -0.003 0.000 0.252 71 L C 1.452 178.318 176.870 -0.006 0.000 1.195 71 L CA -0.006 54.833 54.840 -0.000 0.000 1.003 71 L CB 0.455 42.517 42.059 0.005 0.000 1.328 71 L HN 0.440 nan 8.230 nan 0.000 0.540 72 Q N 0.094 119.888 119.800 -0.010 0.000 2.324 72 Q HA 0.063 4.402 4.340 -0.003 0.000 0.207 72 Q C 0.003 175.994 176.000 -0.014 0.000 0.928 72 Q CA 0.835 56.631 55.803 -0.012 0.000 0.890 72 Q CB 0.646 29.377 28.738 -0.012 0.000 1.001 72 Q HN 0.233 nan 8.270 nan 0.000 0.517 73 D N 1.099 121.489 120.400 -0.017 0.000 2.280 73 D HA 0.158 4.796 4.640 -0.003 0.000 0.243 73 D C -0.648 175.641 176.300 -0.018 0.000 1.129 73 D CA -0.092 53.897 54.000 -0.019 0.000 0.848 73 D CB 1.177 41.963 40.800 -0.023 0.000 1.107 73 D HN 0.211 nan 8.370 nan 0.000 0.471 74 L N 1.779 122.992 121.223 -0.017 0.000 2.325 74 L HA 0.570 4.908 4.340 -0.003 0.000 0.278 74 L C 0.594 177.453 176.870 -0.018 0.000 1.023 74 L CA -0.383 54.447 54.840 -0.017 0.000 0.811 74 L CB 1.782 43.831 42.059 -0.016 0.000 1.249 74 L HN 0.382 nan 8.230 nan 0.000 0.431 75 G N 2.971 111.760 108.800 -0.019 0.000 2.543 75 G HA2 0.313 4.271 3.960 -0.003 0.000 0.290 75 G HA3 0.313 4.271 3.960 -0.003 0.000 0.290 75 G C -0.797 174.091 174.900 -0.020 0.000 1.310 75 G CA -0.669 44.419 45.100 -0.020 0.000 1.025 75 G HN 0.644 nan 8.290 nan 0.000 0.502 76 K N 0.046 120.434 120.400 -0.019 0.000 2.339 76 K HA 0.311 4.629 4.320 -0.003 0.000 0.286 76 K C -0.486 176.099 176.600 -0.025 0.000 1.050 76 K CA 0.046 56.322 56.287 -0.017 0.000 0.956 76 K CB 1.137 33.630 32.500 -0.012 0.000 0.990 76 K HN 0.160 nan 8.250 nan 0.000 0.475 77 L N 2.970 124.178 121.223 -0.027 0.000 2.275 77 L HA 0.240 4.578 4.340 -0.003 0.000 0.288 77 L C -0.065 176.791 176.870 -0.023 0.000 1.046 77 L CA -0.721 54.094 54.840 -0.042 0.000 0.805 77 L CB 0.821 42.850 42.059 -0.050 0.000 1.193 77 L HN 0.613 nan 8.230 nan 0.000 0.426 78 N N 3.246 121.934 118.700 -0.020 0.000 2.609 78 N HA 0.260 4.998 4.740 -0.003 0.000 0.234 78 N C 0.750 176.295 175.510 0.058 0.000 1.001 78 N CA -0.366 52.694 53.050 0.017 0.000 0.926 78 N CB 0.670 39.170 38.487 0.022 0.000 1.130 78 N HN 0.443 nan 8.380 nan 0.000 0.510 79 I N 1.732 122.352 120.570 0.083 0.000 2.094 79 I HA 0.168 4.336 4.170 -0.003 0.000 0.234 79 I C 1.326 177.594 176.117 0.251 0.000 1.063 79 I CA 1.636 63.059 61.300 0.205 0.000 1.328 79 I CB -1.861 36.218 38.000 0.132 0.000 1.058 79 I HN 0.702 nan 8.210 nan 0.000 0.400 80 G N 1.085 109.961 108.800 0.127 0.000 2.788 80 G HA2 -0.122 3.836 3.960 -0.003 0.000 0.686 80 G HA3 -0.122 3.836 3.960 -0.003 0.000 0.686 80 G C 0.078 175.028 174.900 0.082 0.000 1.147 80 G CA -0.474 44.677 45.100 0.085 0.000 0.755 80 G HN 0.255 nan 8.290 nan 0.000 0.634 81 E N 0.078 120.330 120.200 0.087 0.000 2.498 81 E HA 0.170 4.519 4.350 -0.003 0.000 0.203 81 E C 0.662 177.355 176.600 0.155 0.000 1.013 81 E CA 1.185 57.664 56.400 0.132 0.000 0.927 81 E CB 0.652 30.413 29.700 0.101 0.000 1.012 81 E HN 0.862 nan 8.360 nan 0.000 0.482 82 D N -1.950 118.515 120.400 0.108 0.000 2.671 82 D HA 0.126 4.764 4.640 -0.003 0.000 0.232 82 D C 0.948 177.341 176.300 0.155 0.000 1.114 82 D CA -0.741 53.300 54.000 0.069 0.000 0.858 82 D CB 2.039 42.835 40.800 -0.006 0.000 1.544 82 D HN -0.224 nan 8.370 nan 0.000 0.471 83 V N 0.947 121.011 119.914 0.251 0.000 2.324 83 V HA -0.269 3.849 4.120 -0.003 0.000 0.250 83 V C 1.764 177.973 176.094 0.192 0.000 1.060 83 V CA 2.095 64.630 62.300 0.392 0.000 1.042 83 V CB -0.471 31.657 31.823 0.508 0.000 0.650 83 V HN 0.743 nan 8.190 nan 0.000 0.450 84 E N -0.325 119.915 120.200 0.068 0.000 2.110 84 E HA -0.266 4.082 4.350 -0.003 0.000 0.193 84 E C 2.217 178.829 176.600 0.019 0.000 0.988 84 E CA 1.862 58.256 56.400 -0.011 0.000 0.804 84 E CB -0.065 29.606 29.700 -0.049 0.000 0.745 84 E HN 0.874 nan 8.360 nan 0.000 0.458 85 E N -0.202 120.022 120.200 0.040 0.000 2.046 85 E HA -0.137 4.211 4.350 -0.003 0.000 0.190 85 E C 2.252 178.886 176.600 0.057 0.000 0.982 85 E CA 0.720 57.144 56.400 0.041 0.000 0.800 85 E CB 0.032 29.756 29.700 0.040 0.000 0.756 85 E HN 0.189 nan 8.360 nan 0.000 0.449 86 M N 0.192 119.814 119.600 0.036 0.000 2.080 86 M HA -0.210 4.268 4.480 -0.003 0.000 0.260 86 M C 2.218 178.590 176.300 0.121 0.000 1.068 86 M CA 1.156 56.404 55.300 -0.087 0.000 1.109 86 M CB -0.224 32.139 32.600 -0.395 0.000 1.342 86 M HN 0.159 nan 8.290 nan 0.000 0.405 87 L N -0.025 121.304 121.223 0.175 0.000 2.083 87 L HA -0.168 4.170 4.340 -0.003 0.000 0.209 87 L C 2.431 179.380 176.870 0.131 0.000 1.083 87 L CA 1.844 56.799 54.840 0.193 0.000 0.752 87 L CB -0.831 41.281 42.059 0.090 0.000 0.899 87 L HN 0.217 nan 8.230 nan 0.000 0.433 88 R N -1.502 119.048 120.500 0.082 0.000 2.115 88 R HA -0.074 4.265 4.340 -0.003 0.000 0.230 88 R C 2.341 178.684 176.300 0.073 0.000 1.111 88 R CA 1.228 57.363 56.100 0.058 0.000 0.976 88 R CB -0.228 30.091 30.300 0.032 0.000 0.870 88 R HN 0.305 nan 8.270 nan 0.000 0.445 89 S N 0.950 116.711 115.700 0.101 0.000 2.355 89 S HA -0.128 4.340 4.470 -0.003 0.000 0.222 89 S C 1.242 175.881 174.600 0.064 0.000 1.031 89 S CA 1.408 59.663 58.200 0.091 0.000 0.993 89 S CB -0.242 63.049 63.200 0.151 0.000 0.859 89 S HN 0.280 nan 8.310 nan 0.000 0.453 90 D N 1.265 121.729 120.400 0.107 0.000 2.133 90 D HA -0.088 4.551 4.640 -0.003 0.000 0.195 90 D C 1.840 178.179 176.300 0.065 0.000 0.997 90 D CA 0.608 54.625 54.000 0.029 0.000 0.840 90 D CB -0.441 40.485 40.800 0.210 0.000 0.947 90 D HN 0.189 nan 8.370 nan 0.000 0.452 91 L N 0.695 121.982 121.223 0.107 0.000 2.027 91 L HA 0.005 4.344 4.340 -0.003 0.000 0.206 91 L C 2.095 179.007 176.870 0.071 0.000 1.074 91 L CA 1.689 56.591 54.840 0.103 0.000 0.745 91 L CB -0.937 41.172 42.059 0.083 0.000 0.898 91 L HN -0.012 nan 8.230 nan 0.000 0.433 92 A N -0.689 122.161 122.820 0.049 0.000 1.902 92 A HA -0.208 4.110 4.320 -0.003 0.000 0.217 92 A C 2.245 179.845 177.584 0.027 0.000 1.181 92 A CA 1.947 54.005 52.037 0.034 0.000 0.623 92 A CB -1.012 18.004 19.000 0.026 0.000 0.818 92 A HN 0.465 nan 8.150 nan 0.000 0.443 93 L N -0.123 121.106 121.223 0.011 0.000 2.017 93 L HA -0.144 4.195 4.340 -0.003 0.000 0.208 93 L C 2.268 179.153 176.870 0.025 0.000 1.073 93 L CA 2.236 57.072 54.840 -0.007 0.000 0.745 93 L CB -0.655 41.364 42.059 -0.067 0.000 0.894 93 L HN 0.373 nan 8.230 nan 0.000 0.432 94 E N -0.567 119.666 120.200 0.055 0.000 2.118 94 E HA -0.216 4.133 4.350 -0.003 0.000 0.195 94 E C 2.215 178.869 176.600 0.091 0.000 0.992 94 E CA 1.117 57.586 56.400 0.115 0.000 0.804 94 E CB -0.340 29.470 29.700 0.184 0.000 0.741 94 E HN 0.320 nan 8.360 nan 0.000 0.458 95 L N 1.671 122.936 121.223 0.071 0.000 2.056 95 L HA -0.160 4.179 4.340 -0.003 0.000 0.207 95 L C 1.862 178.757 176.870 0.042 0.000 1.078 95 L CA 1.649 56.522 54.840 0.055 0.000 0.749 95 L CB -0.810 41.277 42.059 0.046 0.000 0.901 95 L HN 0.005 nan 8.230 nan 0.000 0.433 96 D N -0.808 119.613 120.400 0.035 0.000 2.097 96 D HA -0.136 4.502 4.640 -0.003 0.000 0.195 96 D C 2.103 178.421 176.300 0.029 0.000 0.989 96 D CA 1.450 55.466 54.000 0.026 0.000 0.827 96 D CB -0.337 40.474 40.800 0.018 0.000 0.966 96 D HN 0.387 nan 8.370 nan 0.000 0.456 97 G N 0.921 109.744 108.800 0.038 0.000 2.446 97 G HA2 -0.213 3.745 3.960 -0.003 0.000 0.217 97 G HA3 -0.213 3.745 3.960 -0.003 0.000 0.217 97 G C 1.748 176.671 174.900 0.039 0.000 1.168 97 G CA 1.408 46.534 45.100 0.043 0.000 0.771 97 G HN 0.393 nan 8.290 nan 0.000 0.551 98 A N 0.656 123.503 122.820 0.045 0.000 1.940 98 A HA -0.087 4.232 4.320 -0.003 0.000 0.219 98 A C 2.214 179.809 177.584 0.019 0.000 1.176 98 A CA 2.244 54.300 52.037 0.032 0.000 0.631 98 A CB -0.452 18.572 19.000 0.039 0.000 0.814 98 A HN 0.425 nan 8.150 nan 0.000 0.446 99 K N -0.522 119.891 120.400 0.021 0.000 2.057 99 K HA -0.195 4.123 4.320 -0.003 0.000 0.207 99 K C 1.678 178.283 176.600 0.009 0.000 1.049 99 K CA 1.652 57.948 56.287 0.015 0.000 0.931 99 K CB -0.180 32.331 32.500 0.019 0.000 0.714 99 K HN 0.446 nan 8.250 nan 0.000 0.440 100 N N 0.938 119.647 118.700 0.015 0.000 2.188 100 N HA -0.130 4.609 4.740 -0.003 0.000 0.184 100 N C 1.796 177.293 175.510 -0.021 0.000 1.018 100 N CA 0.802 53.863 53.050 0.018 0.000 0.858 100 N CB -0.201 38.305 38.487 0.032 0.000 0.989 100 N HN 0.172 nan 8.380 nan 0.000 0.426 101 L N 1.071 122.287 121.223 -0.012 0.000 2.012 101 L HA -0.150 4.188 4.340 -0.003 0.000 0.210 101 L C 2.352 179.190 176.870 -0.054 0.000 1.073 101 L CA 1.265 56.092 54.840 -0.022 0.000 0.748 101 L CB -0.136 41.925 42.059 0.003 0.000 0.891 101 L HN 0.191 nan 8.230 nan 0.000 0.431 102 R N -0.516 119.960 120.500 -0.041 0.000 2.096 102 R HA -0.223 4.115 4.340 -0.003 0.000 0.235 102 R C 2.091 178.342 176.300 -0.081 0.000 1.127 102 R CA 1.553 57.627 56.100 -0.044 0.000 0.968 102 R CB -0.427 29.860 30.300 -0.020 0.000 0.861 102 R HN 0.460 nan 8.270 nan 0.000 0.440 103 E N 1.069 121.206 120.200 -0.106 0.000 2.051 103 E HA -0.181 4.167 4.350 -0.003 0.000 0.192 103 E C 2.022 178.373 176.600 -0.415 0.000 0.991 103 E CA 1.206 57.508 56.400 -0.163 0.000 0.799 103 E CB -0.032 29.620 29.700 -0.081 0.000 0.748 103 E HN 0.366 nan 8.360 nan 0.000 0.449 104 A N 0.784 123.258 122.820 -0.577 0.000 1.930 104 A HA -0.129 4.190 4.320 -0.003 0.000 0.217 104 A C 2.135 179.538 177.584 -0.302 0.000 1.175 104 A CA 1.142 52.710 52.037 -0.781 0.000 0.627 104 A CB -0.534 18.183 19.000 -0.471 0.000 0.815 104 A HN 0.324 nan 8.150 nan 0.000 0.443 105 I N -0.311 120.164 120.570 -0.158 0.000 2.315 105 I HA -0.178 3.991 4.170 -0.003 0.000 0.248 105 I C 2.639 178.725 176.117 -0.052 0.000 1.117 105 I CA 1.095 62.356 61.300 -0.065 0.000 1.404 105 I CB -0.448 37.532 38.000 -0.033 0.000 1.071 105 I HN 0.389 nan 8.210 nan 0.000 0.419 106 G N -0.299 108.466 108.800 -0.059 0.000 2.408 106 G HA2 -0.307 3.651 3.960 -0.003 0.000 0.217 106 G HA3 -0.307 3.651 3.960 -0.003 0.000 0.217 106 G C 1.627 176.507 174.900 -0.034 0.000 1.150 106 G CA 0.493 45.574 45.100 -0.032 0.000 0.776 106 G HN 0.358 nan 8.290 nan 0.000 0.542 107 Y N 1.909 122.121 120.300 -0.147 0.000 2.200 107 Y HA 0.115 4.664 4.550 -0.003 0.000 0.290 107 Y C 2.892 178.731 175.900 -0.102 0.000 1.137 107 Y CA 1.191 59.229 58.100 -0.104 0.000 1.163 107 Y CB -0.299 38.114 38.460 -0.078 0.000 0.988 107 Y HN 0.235 nan 8.280 nan 0.000 0.518 108 A N -0.193 122.555 122.820 -0.120 0.000 1.940 108 A HA -0.263 4.056 4.320 -0.003 0.000 0.219 108 A C 1.894 179.285 177.584 -0.322 0.000 1.176 108 A CA 2.152 54.080 52.037 -0.182 0.000 0.631 108 A CB -1.117 17.855 19.000 -0.047 0.000 0.814 108 A HN 0.626 nan 8.150 nan 0.000 0.446 109 D N -0.745 119.523 120.400 -0.220 0.000 2.097 109 D HA -0.101 4.538 4.640 -0.003 0.000 0.195 109 D C 2.168 178.245 176.300 -0.372 0.000 0.989 109 D CA 1.569 55.464 54.000 -0.174 0.000 0.827 109 D CB 0.046 40.851 40.800 0.008 0.000 0.966 109 D HN 0.367 nan 8.370 nan 0.000 0.456 110 S N -0.726 114.738 115.700 -0.393 0.000 2.374 110 S HA -0.153 4.316 4.470 -0.003 0.000 0.227 110 S C 1.916 176.100 174.600 -0.693 0.000 1.037 110 S CA 0.746 58.673 58.200 -0.456 0.000 1.024 110 S CB -0.303 62.649 63.200 -0.413 0.000 0.861 110 S HN 0.180 nan 8.310 nan 0.000 0.456 111 V N 0.739 120.211 119.914 -0.737 0.000 3.623 111 V HA 0.036 4.154 4.120 -0.003 0.000 0.271 111 V C 0.068 175.826 176.094 -0.560 0.000 1.248 111 V CA 0.752 62.687 62.300 -0.608 0.000 1.156 111 V CB -1.054 30.416 31.823 -0.588 0.000 0.870 111 V HN 0.700 nan 8.190 nan 0.000 0.453 112 H N -1.468 117.303 119.070 -0.497 0.000 3.109 112 H HA -0.158 4.397 4.556 -0.002 0.000 0.245 112 H C 0.565 175.345 175.328 -0.913 0.000 1.187 112 H CA 0.847 56.370 56.048 -0.874 0.000 1.136 112 H CB -1.306 28.202 29.762 -0.423 0.000 1.243 112 H HN 0.449 nan 8.280 nan 0.000 0.328 113 D N 0.345 120.436 120.400 -0.514 0.000 2.558 113 D HA 0.055 4.694 4.640 -0.003 0.000 0.221 113 D C 0.566 176.755 176.300 -0.185 0.000 1.143 113 D CA -0.136 53.720 54.000 -0.239 0.000 1.010 113 D CB -0.252 40.493 40.800 -0.092 0.000 1.068 113 D HN 0.357 nan 8.370 nan 0.000 0.511 114 Y N 0.840 121.169 120.300 0.050 0.000 2.373 114 Y HA -0.109 4.439 4.550 -0.003 0.000 0.293 114 Y C 2.338 178.257 175.900 0.032 0.000 1.129 114 Y CA 0.263 58.384 58.100 0.034 0.000 1.226 114 Y CB -0.303 38.180 38.460 0.039 0.000 1.000 114 Y HN 0.203 nan 8.280 nan 0.000 0.549 115 V N -1.481 118.536 119.914 0.171 0.000 2.548 115 V HA -0.197 3.921 4.120 -0.003 0.000 0.249 115 V C 2.169 178.315 176.094 0.087 0.000 1.055 115 V CA 1.881 64.247 62.300 0.110 0.000 1.065 115 V CB -0.588 31.289 31.823 0.090 0.000 0.681 115 V HN 0.311 nan 8.190 nan 0.000 0.462 116 S N 0.540 116.295 115.700 0.091 0.000 2.387 116 S HA -0.174 4.294 4.470 -0.003 0.000 0.226 116 S C 2.069 176.716 174.600 0.078 0.000 1.026 116 S CA 1.665 59.921 58.200 0.093 0.000 0.972 116 S CB -0.268 62.995 63.200 0.104 0.000 0.814 116 S HN 0.742 nan 8.310 nan 0.000 0.477 117 R N 1.754 122.297 120.500 0.071 0.000 2.189 117 R HA 0.004 4.343 4.340 -0.003 0.000 0.218 117 R C 1.544 177.880 176.300 0.060 0.000 1.074 117 R CA 1.748 57.886 56.100 0.064 0.000 0.991 117 R CB -0.556 29.786 30.300 0.070 0.000 0.883 117 R HN 0.266 nan 8.270 nan 0.000 0.457 118 D N 0.420 120.861 120.400 0.068 0.000 2.084 118 D HA -0.207 4.432 4.640 -0.003 0.000 0.196 118 D C 1.999 178.308 176.300 0.016 0.000 0.985 118 D CA 1.863 55.889 54.000 0.043 0.000 0.826 118 D CB -0.079 40.748 40.800 0.046 0.000 0.978 118 D HN 0.331 nan 8.370 nan 0.000 0.456 119 M N -0.460 119.147 119.600 0.012 0.000 2.080 119 M HA -0.205 4.273 4.480 -0.003 0.000 0.260 119 M C 2.011 178.285 176.300 -0.044 0.000 1.068 119 M CA 1.503 56.789 55.300 -0.023 0.000 1.109 119 M CB -0.146 32.438 32.600 -0.027 0.000 1.342 119 M HN 0.094 nan 8.290 nan 0.000 0.405 120 M N 0.156 119.754 119.600 -0.002 0.000 2.159 120 M HA -0.185 4.294 4.480 -0.003 0.000 0.263 120 M C 2.041 178.330 176.300 -0.018 0.000 1.063 120 M CA 1.566 56.872 55.300 0.010 0.000 1.110 120 M CB -0.497 32.140 32.600 0.061 0.000 1.374 120 M HN 0.387 nan 8.290 nan 0.000 0.411 121 I N -0.264 120.300 120.570 -0.009 0.000 2.493 121 I HA -0.236 3.932 4.170 -0.003 0.000 0.254 121 I C 2.082 178.183 176.117 -0.026 0.000 1.160 121 I CA 1.174 62.467 61.300 -0.013 0.000 1.445 121 I CB -0.441 37.558 38.000 -0.001 0.000 1.086 121 I HN 0.369 nan 8.210 nan 0.000 0.433 122 E N 1.121 121.302 120.200 -0.032 0.000 2.047 122 E HA -0.182 4.167 4.350 -0.003 0.000 0.191 122 E C 2.305 178.873 176.600 -0.054 0.000 0.987 122 E CA 1.226 57.606 56.400 -0.032 0.000 0.799 122 E CB -0.035 29.648 29.700 -0.029 0.000 0.752 122 E HN 0.460 nan 8.360 nan 0.000 0.449 123 I N 0.860 121.358 120.570 -0.120 0.000 2.286 123 I HA -0.240 3.928 4.170 -0.003 0.000 0.248 123 I C 2.413 178.405 176.117 -0.209 0.000 1.115 123 I CA 0.462 61.591 61.300 -0.284 0.000 1.392 123 I CB -0.058 37.674 38.000 -0.446 0.000 1.065 123 I HN 0.127 nan 8.210 nan 0.000 0.418 124 L N 0.853 122.013 121.223 -0.105 0.000 2.093 124 L HA -0.134 4.204 4.340 -0.003 0.000 0.208 124 L C 2.546 179.388 176.870 -0.047 0.000 1.085 124 L CA 1.655 56.459 54.840 -0.060 0.000 0.755 124 L CB -0.643 41.399 42.059 -0.029 0.000 0.904 124 L HN 0.068 nan 8.230 nan 0.000 0.435 125 R N -0.682 119.793 120.500 -0.040 0.000 2.120 125 R HA -0.161 4.178 4.340 -0.003 0.000 0.234 125 R C 1.717 177.989 176.300 -0.046 0.000 1.123 125 R CA 1.664 57.747 56.100 -0.028 0.000 0.975 125 R CB -0.149 30.142 30.300 -0.017 0.000 0.866 125 R HN 0.411 nan 8.270 nan 0.000 0.446 126 D N 0.238 120.600 120.400 -0.064 0.000 2.123 126 D HA -0.129 4.510 4.640 -0.003 0.000 0.200 126 D C 1.816 177.923 176.300 -0.322 0.000 0.976 126 D CA 0.958 54.883 54.000 -0.125 0.000 0.831 126 D CB -0.078 40.747 40.800 0.042 0.000 0.974 126 D HN 0.189 nan 8.370 nan 0.000 0.469 127 E N 1.054 121.137 120.200 -0.195 0.000 2.058 127 E HA -0.164 4.184 4.350 -0.003 0.000 0.194 127 E C 1.925 178.502 176.600 -0.039 0.000 0.997 127 E CA 0.700 57.028 56.400 -0.119 0.000 0.801 127 E CB -0.367 29.344 29.700 0.018 0.000 0.746 127 E HN 0.510 nan 8.360 nan 0.000 0.450 128 E N -0.029 120.159 120.200 -0.020 0.000 2.333 128 E HA -0.104 4.244 4.350 -0.003 0.000 0.198 128 E C 1.931 178.557 176.600 0.044 0.000 1.007 128 E CA 0.759 57.174 56.400 0.026 0.000 0.845 128 E CB -0.122 29.588 29.700 0.017 0.000 0.766 128 E HN 0.306 nan 8.360 nan 0.000 0.507 129 G N -0.347 108.451 108.800 -0.004 0.000 2.426 129 G HA2 -0.172 3.786 3.960 -0.003 0.000 0.214 129 G HA3 -0.172 3.786 3.960 -0.003 0.000 0.214 129 G C 1.046 176.049 174.900 0.172 0.000 1.156 129 G CA 0.224 45.353 45.100 0.049 0.000 0.802 129 G HN 0.322 nan 8.290 nan 0.000 0.534 130 H N 0.010 119.177 119.070 0.161 0.000 2.389 130 H HA 0.083 4.637 4.556 -0.003 0.000 0.299 130 H C 2.528 178.025 175.328 0.282 0.000 1.081 130 H CA 0.661 56.845 56.048 0.226 0.000 1.345 130 H CB 0.138 30.046 29.762 0.243 0.000 1.393 130 H HN 0.266 nan 8.280 nan 0.000 0.520 131 I N 0.554 121.314 120.570 0.317 0.000 2.286 131 I HA -0.245 3.924 4.170 -0.003 0.000 0.248 131 I C 2.218 178.447 176.117 0.186 0.000 1.115 131 I CA 1.286 62.720 61.300 0.224 0.000 1.392 131 I CB -0.083 38.005 38.000 0.147 0.000 1.065 131 I HN 0.277 nan 8.210 nan 0.000 0.418 132 D N -0.001 120.510 120.400 0.184 0.000 2.117 132 D HA -0.253 4.385 4.640 -0.003 0.000 0.198 132 D C 1.935 178.345 176.300 0.183 0.000 0.982 132 D CA 1.119 55.210 54.000 0.152 0.000 0.828 132 D CB -0.166 40.716 40.800 0.137 0.000 0.967 132 D HN 0.375 nan 8.370 nan 0.000 0.464 133 W N 0.791 122.153 121.300 0.104 0.000 2.358 133 W HA -0.065 4.594 4.660 -0.001 0.000 0.303 133 W C 1.928 178.510 176.519 0.105 0.000 1.208 133 W CA 1.248 58.653 57.345 0.101 0.000 1.274 133 W CB -0.467 29.060 29.460 0.111 0.000 1.138 133 W HN 0.007 nan 8.180 nan 0.000 0.515 134 L N 0.431 121.707 121.223 0.088 0.000 2.017 134 L HA -0.214 4.124 4.340 -0.003 0.000 0.208 134 L C 2.509 179.284 176.870 -0.159 0.000 1.073 134 L CA 1.933 56.703 54.840 -0.116 0.000 0.745 134 L CB -0.965 41.182 42.059 0.147 0.000 0.894 134 L HN -0.000 nan 8.230 nan 0.000 0.432 135 E N -0.587 119.584 120.200 -0.048 0.000 2.085 135 E HA -0.209 4.139 4.350 -0.003 0.000 0.194 135 E C 2.115 178.654 176.600 -0.102 0.000 0.994 135 E CA 1.835 58.204 56.400 -0.053 0.000 0.801 135 E CB -0.206 29.493 29.700 -0.002 0.000 0.743 135 E HN 0.458 nan 8.360 nan 0.000 0.453 136 T N 1.270 115.753 114.554 -0.118 0.000 2.746 136 T HA -0.134 4.214 4.350 -0.003 0.000 0.267 136 T C 1.619 176.204 174.700 -0.192 0.000 1.039 136 T CA 1.019 63.046 62.100 -0.121 0.000 1.142 136 T CB -0.116 68.707 68.868 -0.075 0.000 0.866 136 T HN 0.101 nan 8.240 nan 0.000 0.444 137 E N 1.181 121.162 120.200 -0.366 0.000 2.058 137 E HA -0.041 4.307 4.350 -0.003 0.000 0.194 137 E C 2.320 178.727 176.600 -0.321 0.000 0.997 137 E CA 0.827 57.008 56.400 -0.365 0.000 0.801 137 E CB -0.598 28.693 29.700 -0.681 0.000 0.746 137 E HN 0.441 nan 8.360 nan 0.000 0.450 138 L N 1.134 122.187 121.223 -0.284 0.000 2.131 138 L HA -0.189 4.149 4.340 -0.003 0.000 0.210 138 L C 2.092 178.839 176.870 -0.205 0.000 1.092 138 L CA 1.040 55.734 54.840 -0.242 0.000 0.759 138 L CB -0.190 41.777 42.059 -0.154 0.000 0.903 138 L HN 0.053 nan 8.230 nan 0.000 0.435 139 D N -0.572 119.736 120.400 -0.154 0.000 2.194 139 D HA -0.100 4.538 4.640 -0.003 0.000 0.204 139 D C 2.135 178.376 176.300 -0.099 0.000 0.964 139 D CA 0.696 54.633 54.000 -0.106 0.000 0.846 139 D CB 0.339 41.097 40.800 -0.070 0.000 0.962 139 D HN 0.148 nan 8.370 nan 0.000 0.490 140 L N 1.231 122.392 121.223 -0.104 0.000 2.083 140 L HA -0.087 4.252 4.340 -0.003 0.000 0.209 140 L C 2.363 179.186 176.870 -0.078 0.000 1.083 140 L CA 1.044 55.866 54.840 -0.030 0.000 0.752 140 L CB -0.767 41.340 42.059 0.081 0.000 0.899 140 L HN 0.058 nan 8.230 nan 0.000 0.433 141 I N -1.208 119.166 120.570 -0.327 0.000 2.226 141 I HA -0.297 3.872 4.170 -0.003 0.000 0.245 141 I C 2.540 178.555 176.117 -0.169 0.000 1.100 141 I CA 1.073 62.135 61.300 -0.397 0.000 1.374 141 I CB -0.423 37.216 38.000 -0.601 0.000 1.057 141 I HN 0.418 nan 8.210 nan 0.000 0.413 142 Q N 1.897 121.609 119.800 -0.146 0.000 2.079 142 Q HA -0.228 4.110 4.340 -0.003 0.000 0.200 142 Q C 2.039 178.008 176.000 -0.052 0.000 0.974 142 Q CA 1.760 57.510 55.803 -0.088 0.000 0.840 142 Q CB 0.107 28.796 28.738 -0.081 0.000 0.898 142 Q HN 0.467 nan 8.270 nan 0.000 0.430 143 K N 0.045 120.420 120.400 -0.042 0.000 2.098 143 K HA -0.017 4.301 4.320 -0.003 0.000 0.203 143 K C 2.093 178.693 176.600 0.000 0.000 1.051 143 K CA 1.496 57.773 56.287 -0.017 0.000 0.957 143 K CB 0.007 32.500 32.500 -0.011 0.000 0.738 143 K HN 0.364 nan 8.250 nan 0.000 0.447 144 M N -1.686 117.925 119.600 0.017 0.000 2.465 144 M HA 0.319 4.797 4.480 -0.003 0.000 0.249 144 M C 0.351 176.671 176.300 0.032 0.000 1.130 144 M CA 0.267 55.587 55.300 0.034 0.000 1.067 144 M CB 0.802 33.439 32.600 0.062 0.000 1.394 144 M HN 0.029 nan 8.290 nan 0.000 0.483 145 G N 1.783 110.593 108.800 0.017 0.000 2.690 145 G HA2 -0.186 3.772 3.960 -0.003 0.000 0.686 145 G HA3 -0.186 3.772 3.960 -0.003 0.000 0.686 145 G C -0.417 174.507 174.900 0.040 0.000 1.277 145 G CA -0.299 44.807 45.100 0.010 0.000 0.799 145 G HN 0.327 nan 8.290 nan 0.000 0.613 146 L N 0.341 121.576 121.223 0.020 0.000 2.093 146 L HA 0.034 4.372 4.340 -0.003 0.000 0.208 146 L C 2.843 179.773 176.870 0.101 0.000 1.085 146 L CA 2.981 57.853 54.840 0.053 0.000 0.755 146 L CB -0.494 41.567 42.059 0.004 0.000 0.904 146 L HN 0.761 nan 8.230 nan 0.000 0.435 147 Q N -0.827 119.004 119.800 0.053 0.000 2.119 147 Q HA -0.183 4.156 4.340 -0.003 0.000 0.201 147 Q C 2.012 178.037 176.000 0.042 0.000 0.972 147 Q CA 1.831 57.657 55.803 0.037 0.000 0.847 147 Q CB -0.312 28.434 28.738 0.015 0.000 0.903 147 Q HN 0.682 nan 8.270 nan 0.000 0.433 148 N N -0.353 118.379 118.700 0.052 0.000 2.216 148 N HA -0.158 4.580 4.740 -0.003 0.000 0.183 148 N C 1.643 177.181 175.510 0.046 0.000 1.017 148 N CA 0.546 53.620 53.050 0.040 0.000 0.861 148 N CB -0.037 38.475 38.487 0.042 0.000 0.986 148 N HN 0.186 nan 8.380 nan 0.000 0.428 149 Y N 1.376 121.663 120.300 -0.022 0.000 2.181 149 Y HA -0.158 4.390 4.550 -0.003 0.000 0.288 149 Y C 1.950 177.836 175.900 -0.023 0.000 1.146 149 Y CA 1.144 59.227 58.100 -0.028 0.000 1.164 149 Y CB -0.215 38.222 38.460 -0.038 0.000 0.982 149 Y HN -0.013 nan 8.280 nan 0.000 0.515 150 L N 0.710 121.965 121.223 0.052 0.000 2.046 150 L HA -0.231 4.108 4.340 -0.003 0.000 0.208 150 L C 2.626 179.456 176.870 -0.067 0.000 1.077 150 L CA 2.016 56.851 54.840 -0.009 0.000 0.747 150 L CB -1.347 40.740 42.059 0.047 0.000 0.896 150 L HN 0.383 nan 8.230 nan 0.000 0.432 151 Q N -0.735 119.038 119.800 -0.046 0.000 2.170 151 Q HA -0.166 4.172 4.340 -0.003 0.000 0.203 151 Q C 1.838 177.791 176.000 -0.078 0.000 0.976 151 Q CA 1.447 57.224 55.803 -0.045 0.000 0.858 151 Q CB -0.023 28.700 28.738 -0.025 0.000 0.907 151 Q HN 0.506 nan 8.270 nan 0.000 0.433 152 A N -0.039 122.701 122.820 -0.132 0.000 2.239 152 A HA -0.070 4.249 4.320 -0.003 0.000 0.209 152 A C 1.387 178.850 177.584 -0.202 0.000 1.171 152 A CA 0.518 52.457 52.037 -0.164 0.000 0.768 152 A CB 0.082 18.963 19.000 -0.198 0.000 0.790 152 A HN 0.349 nan 8.150 nan 0.000 0.478 153 Q N -0.820 118.861 119.800 -0.198 0.000 2.280 153 Q HA 0.155 4.493 4.340 -0.003 0.000 0.228 153 Q C 1.686 177.642 176.000 -0.073 0.000 0.857 153 Q CA 0.548 56.252 55.803 -0.165 0.000 0.939 153 Q CB -0.295 28.318 28.738 -0.208 0.000 1.114 153 Q HN 0.935 nan 8.270 nan 0.000 0.514 154 I N -1.639 118.900 120.570 -0.050 0.000 3.241 154 I HA 0.009 4.178 4.170 -0.003 0.000 0.280 154 I C -0.060 176.047 176.117 -0.015 0.000 1.320 154 I CA 0.549 61.840 61.300 -0.016 0.000 1.413 154 I CB 0.064 38.060 38.000 -0.006 0.000 1.060 154 I HN -0.131 nan 8.210 nan 0.000 0.500 155 R N 2.501 122.984 120.500 -0.027 0.000 2.574 155 R HA 0.295 4.634 4.340 -0.003 0.000 0.288 155 R C -0.587 175.697 176.300 -0.027 0.000 1.004 155 R CA -0.670 55.416 56.100 -0.023 0.000 0.895 155 R CB 1.715 32.002 30.300 -0.021 0.000 1.191 155 R HN 0.214 nan 8.270 nan 0.000 0.444 156 E N 3.092 123.277 120.200 -0.025 0.000 2.383 156 E HA 0.080 4.428 4.350 -0.003 0.000 0.264 156 E C -0.387 176.200 176.600 -0.022 0.000 1.050 156 E CA -0.267 56.118 56.400 -0.026 0.000 0.896 156 E CB 1.142 30.824 29.700 -0.030 0.000 0.982 156 E HN 0.363 nan 8.360 nan 0.000 0.424 157 E N 1.061 121.251 120.200 -0.017 0.000 3.136 157 E HA 0.479 4.827 4.350 -0.003 0.000 0.271 157 E C -0.020 176.570 176.600 -0.016 0.000 1.454 157 E CA -0.041 56.352 56.400 -0.011 0.000 1.194 157 E CB 0.725 30.427 29.700 0.003 0.000 1.175 157 E HN 0.737 nan 8.360 nan 0.000 0.726 158 G N 0.000 108.793 108.800 -0.012 0.000 5.446 158 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 158 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 158 G CA 0.000 45.090 45.100 -0.016 0.000 0.502 158 G HN 0.000 nan 8.290 nan 0.000 0.925