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 3d3l_1_A DATA FIRST_RESID 176 DATA SEQUENCE WTLKAGALEM ALKRVYTLLS SWNCLEDFDQ IFWGQKSALA EKVRQCWQDD DATA SEQUENCE ELFSYQFLNG ANPMLLRRST SLPSRLVLPS GMEELRAQLE KELQNGSLFE DATA SEQUENCE ADFILLDGIP AXXXXXEKQY LAAPLVMLKM EPNGKLQPMV IQIQPPNPSS DATA SEQUENCE PTPTLFLPSD PPLAWLLAKS WVRNSDFQLH EIQYHLLNTH LVAEVIAVAT DATA SEQUENCE MRCLPGLHPI FKFLIPHIRY XXXXXXXXXX XXXXXXXXXX XXXXXXXGGH DATA SEQUENCE VQLLRRAAAQ LTYCSLCPPD DLADRGLLGL PGALYAHDAL RLWEIIARYV DATA SEQUENCE EGIVHLFYQR DDIVKGDPEL QAWCREITEV GLCQAQDRGF PVSFQSQSQL DATA SEQUENCE CHFLTMCVFT CTAQHAAINQ GQLDWYAWVP NAPCTMRMPP PTTKEDVTMA DATA SEQUENCE TVMGSLPDVR QACLQMAISW HLSXXXXDMV PLGHHKEKYF SGPKPKAVLN DATA SEQUENCE QFRTDLEKLE KEITARNEQL DWPYEYLKPS CIENSVT 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 176 W HA 0.000 nan 4.660 nan 0.000 0.303 176 W C 0.000 176.504 176.519 -0.026 0.000 1.175 176 W CA 0.000 57.337 57.345 -0.013 0.000 1.226 176 W CB 0.000 29.461 29.460 0.001 0.000 1.126 177 T N 3.477 117.572 114.554 -0.765 0.000 2.771 177 T HA 0.405 4.873 4.350 0.197 0.000 0.290 177 T C 0.939 175.419 174.700 -0.366 0.000 1.005 177 T CA 0.060 61.673 62.100 -0.811 0.000 0.944 177 T CB 1.456 69.832 68.868 -0.821 0.000 1.147 177 T HN 0.034 nan 8.240 nan 0.000 0.534 178 L N 0.390 121.428 121.223 -0.308 0.000 2.912 178 L HA 0.272 4.731 4.340 0.197 0.000 0.240 178 L C 0.636 177.408 176.870 -0.164 0.000 1.262 178 L CA -0.066 54.660 54.840 -0.190 0.000 1.058 178 L CB -0.378 41.584 42.059 -0.161 0.000 1.383 178 L HN 0.403 nan 8.230 nan 0.000 0.512 179 K N -0.004 120.286 120.400 -0.184 0.000 2.126 179 K HA 0.482 4.920 4.320 0.197 0.000 0.257 179 K C 1.381 177.922 176.600 -0.098 0.000 1.007 179 K CA 0.368 56.572 56.287 -0.138 0.000 0.928 179 K CB 1.274 33.684 32.500 -0.150 0.000 1.013 179 K HN 0.102 nan 8.250 nan 0.000 0.473 180 A N 1.477 124.253 122.820 -0.073 0.000 3.315 180 A HA -0.346 4.092 4.320 0.197 0.000 0.311 180 A C 1.315 178.872 177.584 -0.044 0.000 2.852 180 A CA 2.710 54.717 52.037 -0.050 0.000 0.940 180 A CB -1.888 17.085 19.000 -0.044 0.000 0.861 180 A HN 1.147 nan 8.150 nan 0.000 0.392 181 G N -4.295 104.479 108.800 -0.042 0.000 1.742 181 G HA2 0.339 4.418 3.960 0.197 0.000 0.185 181 G HA3 0.339 4.418 3.960 0.197 0.000 0.185 181 G C 1.361 176.230 174.900 -0.051 0.000 1.174 181 G CA 1.993 47.064 45.100 -0.048 0.000 1.276 181 G HN 2.084 nan 8.290 nan 0.000 0.424 182 A N 0.530 123.305 122.820 -0.075 0.000 1.908 182 A HA 0.191 4.629 4.320 0.197 0.000 0.218 182 A C 2.590 180.135 177.584 -0.065 0.000 1.181 182 A CA 2.368 54.360 52.037 -0.075 0.000 0.627 182 A CB -0.625 18.297 19.000 -0.130 0.000 0.818 182 A HN 0.902 nan 8.150 nan 0.000 0.445 183 L N -0.948 120.232 121.223 -0.072 0.000 2.083 183 L HA -0.192 4.266 4.340 0.197 0.000 0.209 183 L C 2.643 179.477 176.870 -0.060 0.000 1.083 183 L CA 1.722 56.521 54.840 -0.068 0.000 0.752 183 L CB -0.506 41.514 42.059 -0.064 0.000 0.899 183 L HN 0.601 nan 8.230 nan 0.000 0.433 184 E N 0.204 120.377 120.200 -0.044 0.000 2.072 184 E HA -0.231 4.237 4.350 0.197 0.000 0.191 184 E C 2.304 178.881 176.600 -0.038 0.000 0.985 184 E CA 1.106 57.487 56.400 -0.030 0.000 0.801 184 E CB 0.143 29.835 29.700 -0.014 0.000 0.750 184 E HN 0.320 nan 8.360 nan 0.000 0.452 185 M N 0.453 120.032 119.600 -0.036 0.000 2.229 185 M HA -0.057 4.542 4.480 0.197 0.000 0.264 185 M C 2.388 178.655 176.300 -0.055 0.000 1.063 185 M CA 1.271 56.552 55.300 -0.031 0.000 1.114 185 M CB -1.271 31.320 32.600 -0.015 0.000 1.387 185 M HN 0.189 nan 8.290 nan 0.000 0.420 186 A N 0.844 123.622 122.820 -0.071 0.000 1.873 186 A HA -0.172 4.267 4.320 0.197 0.000 0.218 186 A C 2.374 179.859 177.584 -0.165 0.000 1.193 186 A CA 1.622 53.599 52.037 -0.101 0.000 0.629 186 A CB -1.097 17.845 19.000 -0.097 0.000 0.826 186 A HN 0.460 nan 8.150 nan 0.000 0.447 187 L N -0.776 120.329 121.223 -0.197 0.000 2.042 187 L HA -0.245 4.213 4.340 0.197 0.000 0.210 187 L C 2.677 179.274 176.870 -0.456 0.000 1.076 187 L CA 1.870 56.489 54.840 -0.368 0.000 0.749 187 L CB -0.397 41.478 42.059 -0.307 0.000 0.893 187 L HN 0.406 nan 8.230 nan 0.000 0.432 188 K N -0.381 119.904 120.400 -0.192 0.000 2.026 188 K HA -0.175 4.263 4.320 0.197 0.000 0.208 188 K C 2.214 178.781 176.600 -0.054 0.000 1.048 188 K CA 1.294 57.553 56.287 -0.047 0.000 0.929 188 K CB -0.178 32.332 32.500 0.016 0.000 0.713 188 K HN 0.265 nan 8.250 nan 0.000 0.439 189 R N 0.596 121.046 120.500 -0.084 0.000 2.120 189 R HA -0.097 4.361 4.340 0.197 0.000 0.234 189 R C 2.289 178.521 176.300 -0.114 0.000 1.123 189 R CA 1.034 57.088 56.100 -0.077 0.000 0.975 189 R CB -0.337 29.922 30.300 -0.068 0.000 0.866 189 R HN 0.042 nan 8.270 nan 0.000 0.446 190 V N 0.094 119.900 119.914 -0.181 0.000 2.307 190 V HA -0.250 3.989 4.120 0.197 0.000 0.245 190 V C 1.918 177.961 176.094 -0.084 0.000 1.045 190 V CA 1.603 63.787 62.300 -0.194 0.000 1.024 190 V CB -0.637 31.018 31.823 -0.280 0.000 0.651 190 V HN 0.190 nan 8.190 nan 0.000 0.449 191 Y N 1.329 121.604 120.300 -0.041 0.000 2.165 191 Y HA -0.229 4.440 4.550 0.199 0.000 0.286 191 Y C 2.860 178.715 175.900 -0.074 0.000 1.155 191 Y CA 1.561 59.644 58.100 -0.027 0.000 1.164 191 Y CB -1.743 36.718 38.460 0.002 0.000 0.978 191 Y HN 0.249 nan 8.280 nan 0.000 0.513 192 T N 0.694 115.290 114.554 0.071 0.000 2.720 192 T HA -0.188 4.280 4.350 0.197 0.000 0.268 192 T C 2.011 176.628 174.700 -0.137 0.000 1.037 192 T CA 1.388 63.474 62.100 -0.025 0.000 1.144 192 T CB -0.685 68.165 68.868 -0.029 0.000 0.864 192 T HN 0.170 nan 8.240 nan 0.000 0.444 193 L N 1.451 122.556 121.223 -0.197 0.000 1.976 193 L HA 0.028 4.486 4.340 0.197 0.000 0.209 193 L C 2.196 178.665 176.870 -0.668 0.000 1.071 193 L CA 1.646 56.237 54.840 -0.415 0.000 0.746 193 L CB -1.172 40.661 42.059 -0.376 0.000 0.890 193 L HN 0.256 nan 8.230 nan 0.000 0.432 194 L N -0.794 120.195 121.223 -0.390 0.000 2.081 194 L HA -0.243 4.215 4.340 0.197 0.000 0.212 194 L C 2.481 179.277 176.870 -0.123 0.000 1.080 194 L CA 1.442 56.169 54.840 -0.189 0.000 0.754 194 L CB -0.983 41.169 42.059 0.155 0.000 0.893 194 L HN 0.305 nan 8.230 nan 0.000 0.433 195 S N 0.197 115.836 115.700 -0.102 0.000 2.374 195 S HA -0.208 4.381 4.470 0.197 0.000 0.227 195 S C 2.095 176.634 174.600 -0.102 0.000 1.037 195 S CA 1.748 59.913 58.200 -0.058 0.000 1.024 195 S CB -0.392 62.779 63.200 -0.048 0.000 0.861 195 S HN 0.667 nan 8.310 nan 0.000 0.456 196 S N -0.133 115.412 115.700 -0.259 0.000 2.537 196 S HA -0.064 4.525 4.470 0.197 0.000 0.240 196 S C 0.876 175.368 174.600 -0.180 0.000 0.981 196 S CA 0.479 58.525 58.200 -0.257 0.000 0.948 196 S CB -0.430 62.554 63.200 -0.360 0.000 0.759 196 S HN 0.676 nan 8.310 nan 0.000 0.531 197 W N 1.411 122.680 121.300 -0.052 0.000 3.127 197 W HA 0.467 5.241 4.660 0.191 0.000 0.344 197 W C 0.495 177.047 176.519 0.055 0.000 1.151 197 W CA -1.216 56.074 57.345 -0.091 0.000 1.765 197 W CB -1.162 28.124 29.460 -0.290 0.000 1.085 197 W HN 0.296 nan 8.180 nan 0.000 0.596 198 N N 1.998 120.825 118.700 0.212 0.000 3.050 198 N HA 0.188 5.047 4.740 0.197 0.000 0.289 198 N C -0.417 175.171 175.510 0.131 0.000 1.209 198 N CA 0.403 53.554 53.050 0.169 0.000 1.154 198 N CB -0.334 38.215 38.487 0.104 0.000 1.444 198 N HN 0.072 nan 8.380 nan 0.000 0.529 199 C N -1.008 118.397 119.300 0.175 0.000 3.211 199 C HA 0.326 4.905 4.460 0.197 0.000 0.350 199 C C 0.658 175.753 174.990 0.174 0.000 1.413 199 C CA -1.132 57.962 59.018 0.126 0.000 1.203 199 C CB 0.268 28.069 27.740 0.101 0.000 1.506 199 C HN 0.215 nan 8.230 nan 0.000 0.448 200 L N 1.206 122.491 121.223 0.104 0.000 2.718 200 L HA 0.172 4.630 4.340 0.197 0.000 0.242 200 L C 2.183 179.169 176.870 0.193 0.000 1.203 200 L CA 0.454 55.371 54.840 0.127 0.000 1.011 200 L CB -0.965 41.038 42.059 -0.092 0.000 1.250 200 L HN 0.899 nan 8.230 nan 0.000 0.437 201 E N 1.448 121.786 120.200 0.230 0.000 2.065 201 E HA -0.248 4.220 4.350 0.197 0.000 0.201 201 E C 0.028 176.739 176.600 0.184 0.000 1.016 201 E CA 1.777 58.319 56.400 0.237 0.000 0.818 201 E CB 0.242 30.157 29.700 0.358 0.000 0.749 201 E HN 0.514 nan 8.360 nan 0.000 0.453 202 D N -0.817 119.655 120.400 0.120 0.000 2.957 202 D HA 0.099 4.858 4.640 0.197 0.000 0.352 202 D C -0.032 176.190 176.300 -0.130 0.000 1.352 202 D CA -0.253 53.678 54.000 -0.115 0.000 0.831 202 D CB 0.113 40.605 40.800 -0.514 0.000 1.147 202 D HN 0.120 nan 8.370 nan 0.000 0.467 203 F N 1.353 121.285 119.950 -0.031 0.000 2.120 203 F HA -0.227 4.418 4.527 0.197 0.000 0.300 203 F C 1.916 177.798 175.800 0.137 0.000 1.095 203 F CA 1.598 59.674 58.000 0.127 0.000 1.249 203 F CB 0.134 39.187 39.000 0.089 0.000 0.995 203 F HN 0.038 nan 8.300 nan 0.000 0.480 204 D N -0.395 119.976 120.400 -0.049 0.000 2.182 204 D HA -0.203 4.555 4.640 0.197 0.000 0.201 204 D C 1.995 178.220 176.300 -0.124 0.000 0.986 204 D CA 1.547 55.475 54.000 -0.120 0.000 0.847 204 D CB -0.070 40.679 40.800 -0.084 0.000 0.942 204 D HN 0.504 nan 8.370 nan 0.000 0.467 205 Q N -0.881 118.736 119.800 -0.305 0.000 2.200 205 Q HA 0.254 4.713 4.340 0.197 0.000 0.197 205 Q C 1.306 177.018 176.000 -0.481 0.000 0.953 205 Q CA 0.955 56.539 55.803 -0.365 0.000 0.851 205 Q CB 0.518 28.998 28.738 -0.431 0.000 0.938 205 Q HN 0.366 nan 8.270 nan 0.000 0.488 206 I N -3.039 116.960 120.570 -0.951 0.000 4.048 206 I HA -0.440 3.848 4.170 0.197 0.000 0.188 206 I C 0.271 175.926 176.117 -0.771 0.000 1.982 206 I CA 1.086 61.801 61.300 -0.974 0.000 0.653 206 I CB -1.207 36.088 38.000 -1.175 0.000 1.569 206 I HN 0.051 nan 8.210 nan 0.000 0.433 207 F N -1.248 118.496 119.950 -0.344 0.000 2.678 207 F HA 0.256 4.902 4.527 0.199 0.000 0.305 207 F C 1.494 177.083 175.800 -0.353 0.000 1.090 207 F CA 0.166 57.967 58.000 -0.332 0.000 1.272 207 F CB 0.155 38.883 39.000 -0.453 0.000 1.060 207 F HN 0.318 nan 8.300 nan 0.000 0.576 208 W N -0.191 120.970 121.300 -0.232 0.000 3.792 208 W HA 0.397 5.174 4.660 0.196 0.000 0.217 208 W C 1.802 178.251 176.519 -0.118 0.000 1.098 208 W CA 0.091 57.345 57.345 -0.153 0.000 1.657 208 W CB -0.894 28.474 29.460 -0.154 0.000 0.773 208 W HN -0.160 nan 8.180 nan 0.000 0.836 209 G N 1.395 110.245 108.800 0.083 0.000 2.712 209 G HA2 0.262 4.341 3.960 0.197 0.000 0.258 209 G HA3 0.262 4.341 3.960 0.197 0.000 0.258 209 G C -0.008 174.892 174.900 -0.000 0.000 1.241 209 G CA -0.540 44.579 45.100 0.032 0.000 0.923 209 G HN 0.147 nan 8.290 nan 0.000 0.548 210 Q N -0.220 119.584 119.800 0.006 0.000 2.332 210 Q HA 0.310 4.769 4.340 0.197 0.000 0.263 210 Q C -0.322 175.674 176.000 -0.006 0.000 0.979 210 Q CA -0.065 55.733 55.803 -0.009 0.000 0.885 210 Q CB 0.987 29.720 28.738 -0.009 0.000 1.218 210 Q HN 0.313 nan 8.270 nan 0.000 0.405 211 K N 1.586 121.972 120.400 -0.023 0.000 2.109 211 K HA 0.264 4.703 4.320 0.197 0.000 0.243 211 K C 0.105 176.684 176.600 -0.036 0.000 1.006 211 K CA -0.513 55.764 56.287 -0.016 0.000 0.917 211 K CB 1.211 33.697 32.500 -0.023 0.000 1.081 211 K HN 0.899 nan 8.250 nan 0.000 0.468 212 S N -0.172 115.503 115.700 -0.042 0.000 2.573 212 S HA 0.065 4.653 4.470 0.197 0.000 0.277 212 S C 1.292 175.824 174.600 -0.114 0.000 1.346 212 S CA 0.018 58.172 58.200 -0.076 0.000 1.034 212 S CB 1.120 64.269 63.200 -0.086 0.000 0.879 212 S HN 0.657 nan 8.310 nan 0.000 0.528 213 A N 1.944 124.686 122.820 -0.131 0.000 1.948 213 A HA -0.080 4.359 4.320 0.197 0.000 0.220 213 A C 2.059 179.502 177.584 -0.236 0.000 1.177 213 A CA 1.654 53.588 52.037 -0.171 0.000 0.636 213 A CB -0.921 17.976 19.000 -0.171 0.000 0.815 213 A HN 0.832 nan 8.150 nan 0.000 0.449 214 L N -0.706 120.368 121.223 -0.248 0.000 2.044 214 L HA 0.025 4.484 4.340 0.197 0.000 0.205 214 L C 2.886 179.571 176.870 -0.307 0.000 1.075 214 L CA 1.813 56.453 54.840 -0.333 0.000 0.747 214 L CB -0.830 41.034 42.059 -0.324 0.000 0.903 214 L HN 0.369 nan 8.230 nan 0.000 0.435 215 A N -0.893 121.792 122.820 -0.225 0.000 1.903 215 A HA -0.300 4.139 4.320 0.197 0.000 0.219 215 A C 2.257 179.759 177.584 -0.137 0.000 1.191 215 A CA 2.126 54.080 52.037 -0.139 0.000 0.638 215 A CB -0.672 18.290 19.000 -0.063 0.000 0.823 215 A HN 0.452 nan 8.150 nan 0.000 0.451 216 E N -0.316 119.788 120.200 -0.160 0.000 2.150 216 E HA -0.071 4.397 4.350 0.197 0.000 0.193 216 E C 2.010 178.486 176.600 -0.206 0.000 0.985 216 E CA 1.185 57.479 56.400 -0.177 0.000 0.814 216 E CB -0.099 29.509 29.700 -0.153 0.000 0.752 216 E HN 0.642 nan 8.360 nan 0.000 0.466 217 K N -0.487 119.768 120.400 -0.241 0.000 2.025 217 K HA -0.079 4.359 4.320 0.197 0.000 0.207 217 K C 2.034 178.616 176.600 -0.030 0.000 1.049 217 K CA 1.262 57.400 56.287 -0.250 0.000 0.933 217 K CB -0.119 32.013 32.500 -0.613 0.000 0.714 217 K HN 0.015 nan 8.250 nan 0.000 0.438 218 V N 1.606 121.514 119.914 -0.011 0.000 2.255 218 V HA -0.299 3.939 4.120 0.197 0.000 0.247 218 V C 2.431 178.505 176.094 -0.034 0.000 1.051 218 V CA 1.931 64.311 62.300 0.134 0.000 1.018 218 V CB -0.582 31.301 31.823 0.099 0.000 0.641 218 V HN 0.368 nan 8.190 nan 0.000 0.445 219 R N 0.529 120.795 120.500 -0.390 0.000 2.140 219 R HA -0.293 4.165 4.340 0.197 0.000 0.250 219 R C 2.329 178.236 176.300 -0.655 0.000 1.150 219 R CA 2.488 57.874 56.100 -1.191 0.000 0.966 219 R CB -0.214 29.460 30.300 -1.042 0.000 0.869 219 R HN 0.828 nan 8.270 nan 0.000 0.445 220 Q N -1.898 117.760 119.800 -0.237 0.000 2.402 220 Q HA 0.025 4.483 4.340 0.197 0.000 0.206 220 Q C 1.283 177.335 176.000 0.087 0.000 0.919 220 Q CA 0.783 56.549 55.803 -0.062 0.000 0.923 220 Q CB 0.479 29.169 28.738 -0.080 0.000 1.048 220 Q HN 0.325 nan 8.270 nan 0.000 0.515 221 C N 1.370 120.774 119.300 0.174 0.000 3.104 221 C HA 0.178 4.757 4.460 0.197 0.000 0.284 221 C C 1.979 177.103 174.990 0.224 0.000 1.326 221 C CA -1.200 57.933 59.018 0.192 0.000 1.725 221 C CB -1.113 26.795 27.740 0.280 0.000 2.156 221 C HN 0.750 nan 8.230 nan 0.000 0.638 222 W N 1.544 122.932 121.300 0.147 0.000 2.350 222 W HA -0.152 4.624 4.660 0.194 0.000 0.289 222 W C 1.326 177.971 176.519 0.210 0.000 1.215 222 W CA 0.955 58.444 57.345 0.240 0.000 1.236 222 W CB -1.132 28.544 29.460 0.361 0.000 1.130 222 W HN 0.444 nan 8.180 nan 0.000 0.541 223 Q N 0.527 119.907 119.800 -0.700 0.000 2.435 223 Q HA -0.061 4.397 4.340 0.197 0.000 0.207 223 Q C 0.373 176.249 176.000 -0.207 0.000 0.956 223 Q CA 0.492 55.900 55.803 -0.658 0.000 0.917 223 Q CB -0.251 28.024 28.738 -0.772 0.000 0.997 223 Q HN 0.056 nan 8.270 nan 0.000 0.497 224 D N 1.246 121.604 120.400 -0.070 0.000 2.401 224 D HA -0.060 4.699 4.640 0.197 0.000 0.254 224 D C 0.209 176.573 176.300 0.106 0.000 1.192 224 D CA 0.113 54.130 54.000 0.028 0.000 0.885 224 D CB 0.936 41.766 40.800 0.051 0.000 1.147 224 D HN -0.006 nan 8.370 nan 0.000 0.478 225 D N 3.266 123.751 120.400 0.141 0.000 2.190 225 D HA -0.175 4.583 4.640 0.197 0.000 0.200 225 D C 1.506 177.974 176.300 0.280 0.000 0.992 225 D CA 1.110 55.258 54.000 0.247 0.000 0.854 225 D CB 0.251 41.215 40.800 0.274 0.000 0.936 225 D HN 0.641 nan 8.370 nan 0.000 0.462 226 E N -0.356 119.942 120.200 0.162 0.000 2.072 226 E HA -0.137 4.331 4.350 0.197 0.000 0.191 226 E C 2.001 178.646 176.600 0.074 0.000 0.985 226 E CA 0.269 56.733 56.400 0.106 0.000 0.801 226 E CB -0.035 29.677 29.700 0.020 0.000 0.750 226 E HN 0.122 nan 8.360 nan 0.000 0.452 227 L N 0.446 121.696 121.223 0.046 0.000 2.093 227 L HA -0.110 4.348 4.340 0.197 0.000 0.208 227 L C 2.007 178.964 176.870 0.145 0.000 1.085 227 L CA 1.284 56.138 54.840 0.024 0.000 0.755 227 L CB -0.469 41.625 42.059 0.059 0.000 0.904 227 L HN 0.081 nan 8.230 nan 0.000 0.435 228 F N -0.330 119.654 119.950 0.055 0.000 2.065 228 F HA -0.282 4.371 4.527 0.210 0.000 0.298 228 F C 2.450 178.232 175.800 -0.029 0.000 1.112 228 F CA 2.139 60.149 58.000 0.017 0.000 1.212 228 F CB -0.588 38.443 39.000 0.052 0.000 0.975 228 F HN 0.095 nan 8.300 nan 0.000 0.476 229 S N -0.508 115.279 115.700 0.144 0.000 2.345 229 S HA -0.237 4.351 4.470 0.197 0.000 0.220 229 S C 1.753 176.364 174.600 0.018 0.000 1.031 229 S CA 1.160 59.451 58.200 0.151 0.000 0.996 229 S CB -1.130 62.232 63.200 0.271 0.000 0.882 229 S HN 0.621 nan 8.310 nan 0.000 0.445 230 Y N 2.560 122.780 120.300 -0.134 0.000 2.132 230 Y HA -0.327 4.349 4.550 0.210 0.000 0.280 230 Y C 2.283 178.000 175.900 -0.305 0.000 1.193 230 Y CA 1.967 59.945 58.100 -0.202 0.000 1.157 230 Y CB -0.639 37.665 38.460 -0.260 0.000 0.966 230 Y HN 0.309 nan 8.280 nan 0.000 0.511 231 Q N -1.251 118.229 119.800 -0.534 0.000 2.226 231 Q HA -0.182 4.277 4.340 0.197 0.000 0.204 231 Q C 1.916 177.488 176.000 -0.714 0.000 0.975 231 Q CA 1.487 56.777 55.803 -0.855 0.000 0.866 231 Q CB -0.364 27.814 28.738 -0.933 0.000 0.915 231 Q HN 0.510 nan 8.270 nan 0.000 0.440 232 F N 0.026 119.705 119.950 -0.453 0.000 2.269 232 F HA -0.171 4.466 4.527 0.182 0.000 0.301 232 F C 1.793 177.364 175.800 -0.382 0.000 1.082 232 F CA 0.967 58.747 58.000 -0.367 0.000 1.360 232 F CB -0.120 38.708 39.000 -0.286 0.000 1.041 232 F HN 0.058 nan 8.300 nan 0.000 0.512 233 L N -0.994 120.055 121.223 -0.289 0.000 2.200 233 L HA 0.008 4.466 4.340 0.197 0.000 0.200 233 L C 1.095 177.709 176.870 -0.427 0.000 1.072 233 L CA 0.881 55.521 54.840 -0.333 0.000 0.787 233 L CB -0.141 41.714 42.059 -0.341 0.000 0.957 233 L HN 0.017 nan 8.230 nan 0.000 0.459 234 N N -0.586 117.734 118.700 -0.633 0.000 2.240 234 N HA 0.153 5.011 4.740 0.197 0.000 0.240 234 N C 0.405 175.777 175.510 -0.230 0.000 1.277 234 N CA 0.176 52.942 53.050 -0.474 0.000 0.873 234 N CB 1.177 39.354 38.487 -0.517 0.000 1.222 234 N HN 0.134 nan 8.380 nan 0.000 0.507 235 G N 0.084 108.529 108.800 -0.592 0.000 2.509 235 G HA2 0.464 4.542 3.960 0.197 0.000 0.269 235 G HA3 0.464 4.542 3.960 0.197 0.000 0.269 235 G C 1.053 175.608 174.900 -0.576 0.000 1.416 235 G CA 0.223 44.693 45.100 -1.050 0.000 1.052 235 G HN 0.078 nan 8.290 nan 0.000 0.542 236 A N -0.941 121.404 122.820 -0.791 0.000 1.978 236 A HA -0.060 4.378 4.320 0.197 0.000 0.220 236 A C 1.365 178.562 177.584 -0.645 0.000 1.170 236 A CA 1.522 53.147 52.037 -0.688 0.000 0.636 236 A CB -0.386 17.984 19.000 -1.050 0.000 0.810 236 A HN 0.619 nan 8.150 nan 0.000 0.448 237 N N -0.361 118.002 118.700 -0.563 0.000 2.682 237 N HA 0.220 5.078 4.740 0.197 0.000 0.252 237 N C -2.949 172.325 175.510 -0.393 0.000 1.081 237 N CA -1.273 51.554 53.050 -0.373 0.000 0.844 237 N CB 1.451 39.833 38.487 -0.175 0.000 1.167 237 N HN 0.030 nan 8.380 nan 0.000 0.523 238 P HA 0.231 nan 4.420 nan 0.000 0.236 238 P C 0.214 177.217 177.300 -0.495 0.000 1.749 238 P CA -0.159 62.645 63.100 -0.493 0.000 0.994 238 P CB 0.197 31.519 31.700 -0.630 0.000 1.599 239 M N -1.613 117.662 119.600 -0.542 0.000 2.313 239 M HA 0.156 4.754 4.480 0.197 0.000 0.273 239 M C 1.033 177.067 176.300 -0.444 0.000 1.049 239 M CA -0.004 54.941 55.300 -0.591 0.000 1.004 239 M CB -0.204 31.739 32.600 -1.095 0.000 1.461 239 M HN 0.013 nan 8.290 nan 0.000 0.514 240 L N 0.400 121.430 121.223 -0.321 0.000 2.362 240 L HA 0.336 4.794 4.340 0.197 0.000 0.204 240 L C 0.608 177.372 176.870 -0.177 0.000 1.060 240 L CA 0.572 55.293 54.840 -0.199 0.000 0.827 240 L CB -0.441 41.496 42.059 -0.204 0.000 1.027 240 L HN 0.218 nan 8.230 nan 0.000 0.474 241 L N 1.200 122.327 121.223 -0.158 0.000 2.529 241 L HA 0.080 4.539 4.340 0.197 0.000 0.287 241 L C 0.279 177.110 176.870 -0.064 0.000 1.241 241 L CA 0.957 55.702 54.840 -0.158 0.000 0.857 241 L CB 0.033 42.019 42.059 -0.122 0.000 1.113 241 L HN 0.349 nan 8.230 nan 0.000 0.504 242 R N 3.530 124.026 120.500 -0.006 0.000 2.668 242 R HA 0.403 4.861 4.340 0.197 0.000 0.272 242 R C -1.059 175.305 176.300 0.106 0.000 1.019 242 R CA -0.953 55.169 56.100 0.035 0.000 0.894 242 R CB 1.221 31.498 30.300 -0.038 0.000 1.228 242 R HN 0.776 nan 8.270 nan 0.000 0.460 243 R N 2.002 122.489 120.500 -0.022 0.000 2.234 243 R HA 0.228 4.686 4.340 0.197 0.000 0.324 243 R C -0.850 175.270 176.300 -0.300 0.000 1.054 243 R CA -0.079 55.736 56.100 -0.474 0.000 0.912 243 R CB 0.945 30.867 30.300 -0.631 0.000 1.030 243 R HN 0.597 nan 8.270 nan 0.000 0.455 244 S N 1.984 117.507 115.700 -0.295 0.000 2.564 244 S HA 0.004 4.592 4.470 0.197 0.000 0.278 244 S C 1.398 175.899 174.600 -0.165 0.000 1.333 244 S CA -0.272 57.826 58.200 -0.170 0.000 1.048 244 S CB 1.641 64.769 63.200 -0.121 0.000 0.900 244 S HN 0.797 nan 8.310 nan 0.000 0.505 245 T N -1.047 113.441 114.554 -0.110 0.000 3.042 245 T HA 0.168 4.636 4.350 0.197 0.000 0.245 245 T C 0.672 175.332 174.700 -0.066 0.000 1.029 245 T CA 0.414 62.460 62.100 -0.090 0.000 1.120 245 T CB -0.098 68.726 68.868 -0.074 0.000 0.917 245 T HN 0.621 nan 8.240 nan 0.000 0.467 246 S N 0.700 116.367 115.700 -0.054 0.000 2.599 246 S HA 0.726 5.314 4.470 0.197 0.000 0.294 246 S C -0.617 173.964 174.600 -0.032 0.000 1.094 246 S CA -1.107 57.070 58.200 -0.038 0.000 0.931 246 S CB 1.232 64.415 63.200 -0.028 0.000 1.093 246 S HN 0.369 nan 8.310 nan 0.000 0.488 247 L N 1.641 122.851 121.223 -0.021 0.000 2.410 247 L HA 0.342 4.800 4.340 0.197 0.000 0.273 247 L C -2.213 174.655 176.870 -0.003 0.000 1.152 247 L CA -1.660 53.174 54.840 -0.010 0.000 0.855 247 L CB -0.414 41.644 42.059 -0.002 0.000 1.129 247 L HN 0.468 nan 8.230 nan 0.000 0.463 248 P HA 0.016 nan 4.420 nan 0.000 0.267 248 P C 0.614 177.922 177.300 0.014 0.000 1.205 248 P CA -0.154 62.952 63.100 0.009 0.000 0.765 248 P CB 0.800 32.512 31.700 0.020 0.000 0.828 249 S N 3.987 119.694 115.700 0.011 0.000 2.420 249 S HA -0.264 4.324 4.470 0.197 0.000 0.237 249 S C 1.584 176.196 174.600 0.020 0.000 1.023 249 S CA 1.107 59.315 58.200 0.013 0.000 0.991 249 S CB -0.744 62.462 63.200 0.010 0.000 0.792 249 S HN 0.611 nan 8.310 nan 0.000 0.488 250 R N 0.433 120.949 120.500 0.027 0.000 2.237 250 R HA 0.157 4.615 4.340 0.197 0.000 0.219 250 R C 0.858 177.182 176.300 0.040 0.000 1.080 250 R CA 0.477 56.598 56.100 0.036 0.000 0.995 250 R CB -0.583 29.745 30.300 0.047 0.000 0.875 250 R HN 0.399 nan 8.270 nan 0.000 0.462 251 L N 2.631 123.877 121.223 0.038 0.000 2.391 251 L HA 0.206 4.664 4.340 0.197 0.000 0.249 251 L C -0.837 176.052 176.870 0.031 0.000 1.308 251 L CA -0.456 54.409 54.840 0.043 0.000 1.209 251 L CB 0.789 42.875 42.059 0.045 0.000 1.401 251 L HN -0.070 nan 8.230 nan 0.000 0.416 252 V N 4.889 124.819 119.914 0.028 0.000 2.446 252 V HA 0.044 4.283 4.120 0.197 0.000 0.276 252 V C 0.385 176.488 176.094 0.015 0.000 1.030 252 V CA -0.103 62.208 62.300 0.018 0.000 1.033 252 V CB 0.752 32.584 31.823 0.015 0.000 0.993 252 V HN 0.390 nan 8.190 nan 0.000 0.477 253 L N 9.571 130.800 121.223 0.010 0.000 2.257 253 L HA 0.440 4.898 4.340 0.197 0.000 0.290 253 L C -1.642 175.226 176.870 -0.004 0.000 1.044 253 L CA -1.249 53.593 54.840 0.004 0.000 0.810 253 L CB 1.131 43.193 42.059 0.005 0.000 1.193 253 L HN 0.489 nan 8.230 nan 0.000 0.425 254 P HA 0.018 nan 4.420 nan 0.000 0.269 254 P C -0.087 177.204 177.300 -0.015 0.000 1.215 254 P CA -0.356 62.735 63.100 -0.016 0.000 0.780 254 P CB 0.783 32.467 31.700 -0.027 0.000 0.898 255 S N 0.839 116.530 115.700 -0.014 0.000 2.573 255 S HA 0.265 4.854 4.470 0.197 0.000 0.297 255 S C 1.246 175.836 174.600 -0.017 0.000 1.280 255 S CA 1.077 59.269 58.200 -0.014 0.000 1.061 255 S CB -1.201 61.991 63.200 -0.012 0.000 0.812 255 S HN 0.975 nan 8.310 nan 0.000 0.500 256 G N 4.351 113.141 108.800 -0.016 0.000 2.212 256 G HA2 -0.180 3.898 3.960 0.197 0.000 0.255 256 G HA3 -0.180 3.898 3.960 0.197 0.000 0.255 256 G C 0.023 174.910 174.900 -0.022 0.000 1.062 256 G CA 0.337 45.426 45.100 -0.018 0.000 0.815 256 G HN 0.720 nan 8.290 nan 0.000 0.497 257 M N -0.489 119.100 119.600 -0.019 0.000 3.200 257 M HA 0.258 4.857 4.480 0.197 0.000 0.335 257 M C 1.062 177.353 176.300 -0.014 0.000 1.446 257 M CA -0.419 54.870 55.300 -0.019 0.000 0.691 257 M CB 0.823 33.411 32.600 -0.020 0.000 1.409 257 M HN 0.093 nan 8.290 nan 0.000 0.488 258 E N 1.329 121.521 120.200 -0.013 0.000 2.219 258 E HA -0.212 4.257 4.350 0.197 0.000 0.198 258 E C 1.784 178.378 176.600 -0.010 0.000 0.998 258 E CA 1.414 57.808 56.400 -0.010 0.000 0.818 258 E CB 0.179 29.873 29.700 -0.010 0.000 0.741 258 E HN 0.570 nan 8.360 nan 0.000 0.477 259 E N -0.325 119.868 120.200 -0.013 0.000 2.076 259 E HA -0.140 4.329 4.350 0.197 0.000 0.190 259 E C 1.857 178.450 176.600 -0.010 0.000 0.979 259 E CA 0.393 56.785 56.400 -0.013 0.000 0.807 259 E CB 0.042 29.731 29.700 -0.019 0.000 0.761 259 E HN 0.157 nan 8.360 nan 0.000 0.454 260 L N 1.567 122.784 121.223 -0.010 0.000 2.017 260 L HA -0.151 4.308 4.340 0.197 0.000 0.208 260 L C 2.341 179.213 176.870 0.003 0.000 1.073 260 L CA 1.586 56.424 54.840 -0.002 0.000 0.745 260 L CB -0.646 41.413 42.059 -0.000 0.000 0.894 260 L HN 0.030 nan 8.230 nan 0.000 0.432 261 R N -0.169 120.332 120.500 0.000 0.000 2.168 261 R HA -0.263 4.195 4.340 0.197 0.000 0.242 261 R C 2.093 178.394 176.300 0.001 0.000 1.123 261 R CA 2.104 58.204 56.100 0.001 0.000 0.928 261 R CB -1.212 29.087 30.300 -0.002 0.000 0.873 261 R HN 0.551 nan 8.270 nan 0.000 0.434 262 A N 0.519 123.338 122.820 -0.002 0.000 1.933 262 A HA -0.206 4.232 4.320 0.197 0.000 0.218 262 A C 2.171 179.755 177.584 0.001 0.000 1.175 262 A CA 1.603 53.639 52.037 -0.002 0.000 0.628 262 A CB -0.362 18.636 19.000 -0.004 0.000 0.814 262 A HN 0.482 nan 8.150 nan 0.000 0.444 263 Q N -0.722 119.080 119.800 0.003 0.000 2.137 263 Q HA 0.062 4.520 4.340 0.197 0.000 0.198 263 Q C 2.032 178.040 176.000 0.013 0.000 0.960 263 Q CA 1.014 56.821 55.803 0.008 0.000 0.847 263 Q CB -0.212 28.530 28.738 0.007 0.000 0.915 263 Q HN 0.670 nan 8.270 nan 0.000 0.448 264 L N 0.549 121.781 121.223 0.014 0.000 2.046 264 L HA -0.224 4.235 4.340 0.197 0.000 0.208 264 L C 2.156 179.028 176.870 0.005 0.000 1.077 264 L CA 1.320 56.169 54.840 0.015 0.000 0.747 264 L CB -0.295 41.775 42.059 0.017 0.000 0.896 264 L HN 0.241 nan 8.230 nan 0.000 0.432 265 E N 0.082 120.283 120.200 0.001 0.000 2.038 265 E HA -0.301 4.167 4.350 0.197 0.000 0.195 265 E C 2.156 178.753 176.600 -0.005 0.000 1.000 265 E CA 1.543 57.941 56.400 -0.004 0.000 0.803 265 E CB -0.086 29.612 29.700 -0.004 0.000 0.750 265 E HN 0.282 nan 8.360 nan 0.000 0.448 266 K N 0.697 121.097 120.400 -0.000 0.000 2.059 266 K HA -0.264 4.174 4.320 0.197 0.000 0.212 266 K C 2.007 178.608 176.600 0.002 0.000 1.050 266 K CA 1.760 58.048 56.287 0.001 0.000 0.927 266 K CB 0.079 32.583 32.500 0.006 0.000 0.714 266 K HN 0.001 nan 8.250 nan 0.000 0.447 267 E N 0.599 120.802 120.200 0.006 0.000 2.072 267 E HA -0.170 4.298 4.350 0.197 0.000 0.191 267 E C 2.041 178.630 176.600 -0.019 0.000 0.985 267 E CA 0.736 57.141 56.400 0.007 0.000 0.801 267 E CB -0.328 29.388 29.700 0.026 0.000 0.750 267 E HN 0.266 nan 8.360 nan 0.000 0.452 268 L N 1.629 122.835 121.223 -0.028 0.000 2.083 268 L HA -0.183 4.275 4.340 0.197 0.000 0.209 268 L C 2.161 179.003 176.870 -0.047 0.000 1.083 268 L CA 1.703 56.512 54.840 -0.052 0.000 0.752 268 L CB -0.378 41.655 42.059 -0.044 0.000 0.899 268 L HN 0.071 nan 8.230 nan 0.000 0.433 269 Q N -1.017 118.765 119.800 -0.029 0.000 2.167 269 Q HA -0.157 4.301 4.340 0.197 0.000 0.202 269 Q C 1.626 177.612 176.000 -0.023 0.000 0.970 269 Q CA 1.204 56.992 55.803 -0.024 0.000 0.855 269 Q CB -0.216 28.513 28.738 -0.015 0.000 0.911 269 Q HN 0.575 nan 8.270 nan 0.000 0.438 270 N N -0.408 118.281 118.700 -0.019 0.000 2.461 270 N HA -0.033 4.825 4.740 0.197 0.000 0.188 270 N C 0.650 176.147 175.510 -0.022 0.000 1.134 270 N CA 0.837 53.880 53.050 -0.011 0.000 0.878 270 N CB 0.599 39.089 38.487 0.004 0.000 0.972 270 N HN 0.382 nan 8.380 nan 0.000 0.456 271 G N 0.212 108.981 108.800 -0.052 0.000 2.179 271 G HA2 -0.248 3.831 3.960 0.197 0.000 0.257 271 G HA3 -0.248 3.831 3.960 0.197 0.000 0.257 271 G C 0.693 175.525 174.900 -0.113 0.000 1.010 271 G CA 0.704 45.750 45.100 -0.091 0.000 0.736 271 G HN 0.349 nan 8.290 nan 0.000 0.513 272 S N -1.212 114.448 115.700 -0.066 0.000 2.539 272 S HA 0.364 4.953 4.470 0.197 0.000 0.221 272 S C 0.638 175.264 174.600 0.043 0.000 0.987 272 S CA -0.102 58.119 58.200 0.035 0.000 0.929 272 S CB 0.308 63.559 63.200 0.085 0.000 0.832 272 S HN 0.548 nan 8.310 nan 0.000 0.492 273 L N 1.976 123.121 121.223 -0.130 0.000 2.305 273 L HA 0.576 5.034 4.340 0.197 0.000 0.281 273 L C -1.099 175.595 176.870 -0.294 0.000 1.085 273 L CA 0.127 54.923 54.840 -0.073 0.000 0.813 273 L CB 0.258 42.277 42.059 -0.067 0.000 1.157 273 L HN -0.008 nan 8.230 nan 0.000 0.436 274 F N 2.071 122.004 119.950 -0.028 0.000 2.631 274 F HA 0.652 5.296 4.527 0.195 0.000 0.328 274 F C -0.371 175.377 175.800 -0.086 0.000 1.067 274 F CA -0.579 57.383 58.000 -0.063 0.000 0.969 274 F CB 1.871 40.826 39.000 -0.075 0.000 1.332 274 F HN 0.546 nan 8.300 nan 0.000 0.490 275 E N 0.420 120.655 120.200 0.059 0.000 2.366 275 E HA 0.797 5.265 4.350 0.197 0.000 0.278 275 E C -1.930 174.546 176.600 -0.208 0.000 0.923 275 E CA -1.425 54.940 56.400 -0.060 0.000 0.761 275 E CB 2.175 31.851 29.700 -0.040 0.000 1.231 275 E HN 0.655 nan 8.360 nan 0.000 0.443 276 A N 2.492 125.135 122.820 -0.296 0.000 2.360 276 A HA 0.379 4.818 4.320 0.197 0.000 0.309 276 A C -1.290 176.123 177.584 -0.284 0.000 1.311 276 A CA -0.726 51.039 52.037 -0.453 0.000 0.805 276 A CB 0.859 19.385 19.000 -0.789 0.000 1.144 276 A HN 0.578 nan 8.150 nan 0.000 0.486 277 D N 2.160 122.371 120.400 -0.315 0.000 2.329 277 D HA 0.465 5.223 4.640 0.197 0.000 0.232 277 D C -0.784 175.382 176.300 -0.225 0.000 1.088 277 D CA -0.299 53.627 54.000 -0.123 0.000 0.835 277 D CB 0.498 41.267 40.800 -0.052 0.000 1.078 277 D HN 0.330 nan 8.370 nan 0.000 0.495 278 F N 3.730 123.740 119.950 0.100 0.000 2.916 278 F HA 0.136 4.777 4.527 0.190 0.000 0.294 278 F C 1.651 177.513 175.800 0.104 0.000 1.189 278 F CA -0.559 57.516 58.000 0.125 0.000 1.369 278 F CB -0.171 38.923 39.000 0.157 0.000 0.961 278 F HN 0.351 nan 8.300 nan 0.000 0.508 279 I N -2.207 118.469 120.570 0.177 0.000 2.493 279 I HA -0.162 4.126 4.170 0.197 0.000 0.254 279 I C 1.973 178.161 176.117 0.119 0.000 1.160 279 I CA 1.105 62.486 61.300 0.134 0.000 1.445 279 I CB -1.161 36.890 38.000 0.084 0.000 1.086 279 I HN 0.169 nan 8.210 nan 0.000 0.433 280 L N 0.226 121.517 121.223 0.114 0.000 2.261 280 L HA -0.093 4.365 4.340 0.197 0.000 0.216 280 L C 2.181 179.118 176.870 0.111 0.000 1.114 280 L CA 1.686 56.581 54.840 0.092 0.000 0.777 280 L CB -0.475 41.627 42.059 0.071 0.000 0.910 280 L HN 0.303 nan 8.230 nan 0.000 0.440 281 L N -1.288 120.027 121.223 0.154 0.000 2.341 281 L HA -0.028 4.431 4.340 0.197 0.000 0.214 281 L C 0.529 177.472 176.870 0.122 0.000 1.115 281 L CA -0.113 54.819 54.840 0.154 0.000 0.820 281 L CB -0.450 41.730 42.059 0.202 0.000 0.944 281 L HN 0.191 nan 8.230 nan 0.000 0.452 282 D N 0.559 121.025 120.400 0.110 0.000 2.586 282 D HA 0.131 4.890 4.640 0.197 0.000 0.234 282 D C 1.268 177.609 176.300 0.069 0.000 1.132 282 D CA 1.450 55.500 54.000 0.083 0.000 0.860 282 D CB 0.575 41.419 40.800 0.074 0.000 1.159 282 D HN 0.316 nan 8.370 nan 0.000 0.490 283 G N 3.214 112.050 108.800 0.061 0.000 2.225 283 G HA2 -0.259 3.819 3.960 0.197 0.000 0.254 283 G HA3 -0.259 3.819 3.960 0.197 0.000 0.254 283 G C 0.606 175.539 174.900 0.055 0.000 0.988 283 G CA 0.168 45.299 45.100 0.052 0.000 0.625 283 G HN 0.593 nan 8.290 nan 0.000 0.527 284 I N 3.511 124.122 120.570 0.068 0.000 2.441 284 I HA 0.315 4.603 4.170 0.197 0.000 0.287 284 I C -1.228 174.929 176.117 0.067 0.000 1.049 284 I CA -1.786 59.556 61.300 0.069 0.000 1.381 284 I CB 0.987 39.040 38.000 0.089 0.000 1.409 284 I HN 0.011 nan 8.210 nan 0.000 0.523 285 P HA 0.502 nan 4.420 nan 0.000 0.281 285 P C -1.023 176.277 177.300 -0.000 0.000 1.264 285 P CA -0.386 62.730 63.100 0.025 0.000 0.824 285 P CB 1.810 33.513 31.700 0.006 0.000 1.092 293 K N 2.591 122.919 120.400 -0.119 0.000 2.449 293 K HA 0.681 5.120 4.320 0.197 0.000 0.257 293 K C -0.229 176.210 176.600 -0.268 0.000 0.989 293 K CA -0.797 55.369 56.287 -0.202 0.000 0.916 293 K CB 0.900 33.280 32.500 -0.199 0.000 1.136 293 K HN 0.387 nan 8.250 nan 0.000 0.439 294 Q N 1.307 120.943 119.800 -0.274 0.000 2.282 294 Q HA 0.436 4.894 4.340 0.197 0.000 0.260 294 Q C -0.988 174.861 176.000 -0.253 0.000 0.964 294 Q CA -0.798 54.886 55.803 -0.198 0.000 0.880 294 Q CB 1.183 29.855 28.738 -0.109 0.000 1.286 294 Q HN 0.631 nan 8.270 nan 0.000 0.445 295 Y N 1.016 121.374 120.300 0.097 0.000 2.330 295 Y HA 0.442 5.110 4.550 0.196 0.000 0.336 295 Y C 0.138 176.227 175.900 0.316 0.000 1.036 295 Y CA -0.500 57.721 58.100 0.202 0.000 1.125 295 Y CB 1.258 39.897 38.460 0.299 0.000 1.194 295 Y HN 0.416 nan 8.280 nan 0.000 0.469 296 L N 2.869 124.326 121.223 0.390 0.000 2.334 296 L HA 0.905 5.364 4.340 0.197 0.000 0.272 296 L C -0.273 176.743 176.870 0.244 0.000 1.020 296 L CA -0.685 54.365 54.840 0.351 0.000 0.812 296 L CB 1.693 43.879 42.059 0.212 0.000 1.264 296 L HN 0.763 nan 8.230 nan 0.000 0.439 297 A N 1.436 124.386 122.820 0.216 0.000 2.532 297 A HA 0.909 5.348 4.320 0.197 0.000 0.290 297 A C -1.138 176.502 177.584 0.093 0.000 1.143 297 A CA -0.329 51.710 52.037 0.003 0.000 0.728 297 A CB 1.852 20.666 19.000 -0.309 0.000 1.317 297 A HN 0.690 nan 8.150 nan 0.000 0.414 298 A N 1.450 124.311 122.820 0.068 0.000 3.159 298 A HA 0.700 5.138 4.320 0.197 0.000 0.330 298 A C -2.927 174.757 177.584 0.168 0.000 1.032 298 A CA -1.321 50.806 52.037 0.150 0.000 0.841 298 A CB -0.115 18.967 19.000 0.137 0.000 1.093 298 A HN 0.437 nan 8.150 nan 0.000 0.478 299 P HA 0.504 nan 4.420 nan 0.000 0.277 299 P C -0.626 176.888 177.300 0.357 0.000 1.271 299 P CA -0.493 62.716 63.100 0.182 0.000 0.795 299 P CB 0.888 32.633 31.700 0.075 0.000 1.101 300 L N 0.575 121.970 121.223 0.285 0.000 2.410 300 L HA 0.532 4.991 4.340 0.197 0.000 0.270 300 L C -1.464 175.572 176.870 0.275 0.000 0.983 300 L CA -0.645 54.364 54.840 0.281 0.000 0.822 300 L CB 1.932 44.095 42.059 0.174 0.000 1.285 300 L HN 0.027 nan 8.230 nan 0.000 0.409 301 V N 5.315 125.395 119.914 0.278 0.000 2.495 301 V HA 0.585 4.823 4.120 0.197 0.000 0.298 301 V C -0.226 175.952 176.094 0.140 0.000 1.031 301 V CA -0.637 61.819 62.300 0.260 0.000 0.871 301 V CB 1.672 33.697 31.823 0.336 0.000 0.988 301 V HN 0.680 nan 8.190 nan 0.000 0.432 302 M N 6.019 125.722 119.600 0.171 0.000 2.149 302 M HA 0.624 5.222 4.480 0.197 0.000 0.342 302 M C -1.035 175.363 176.300 0.163 0.000 1.068 302 M CA -0.521 54.855 55.300 0.127 0.000 0.991 302 M CB 1.017 33.685 32.600 0.113 0.000 1.596 302 M HN 0.412 nan 8.290 nan 0.000 0.439 303 L N 3.557 124.867 121.223 0.145 0.000 2.354 303 L HA 0.629 5.088 4.340 0.197 0.000 0.269 303 L C 0.090 177.082 176.870 0.203 0.000 1.005 303 L CA -0.605 54.341 54.840 0.176 0.000 0.819 303 L CB 1.763 43.901 42.059 0.133 0.000 1.311 303 L HN 0.595 nan 8.230 nan 0.000 0.423 304 K N 1.806 122.313 120.400 0.178 0.000 2.164 304 K HA 0.774 5.212 4.320 0.197 0.000 0.258 304 K C -0.938 175.763 176.600 0.168 0.000 0.951 304 K CA -0.709 55.691 56.287 0.189 0.000 0.844 304 K CB 2.345 34.920 32.500 0.125 0.000 1.099 304 K HN 0.604 nan 8.250 nan 0.000 0.435 305 M N 3.311 123.044 119.600 0.223 0.000 2.268 305 M HA 0.168 4.766 4.480 0.197 0.000 0.344 305 M C -0.679 175.691 176.300 0.117 0.000 1.106 305 M CA -0.224 55.148 55.300 0.119 0.000 1.010 305 M CB 1.413 34.069 32.600 0.094 0.000 1.649 305 M HN 0.806 nan 8.290 nan 0.000 0.443 306 E N 4.552 124.795 120.200 0.073 0.000 2.239 306 E HA 0.425 4.893 4.350 0.197 0.000 0.261 306 E C -2.515 174.117 176.600 0.053 0.000 1.016 306 E CA -1.931 54.506 56.400 0.062 0.000 0.882 306 E CB 0.392 30.121 29.700 0.049 0.000 1.190 306 E HN 0.449 nan 8.360 nan 0.000 0.415 307 P HA -0.201 nan 4.420 nan 0.000 0.217 307 P C 1.171 178.492 177.300 0.035 0.000 1.148 307 P CA 1.202 64.327 63.100 0.040 0.000 0.828 307 P CB 0.035 31.755 31.700 0.033 0.000 0.783 308 N N -0.640 118.080 118.700 0.032 0.000 2.122 308 N HA -0.242 4.616 4.740 0.197 0.000 0.199 308 N C 1.588 177.115 175.510 0.029 0.000 1.007 308 N CA 2.571 55.639 53.050 0.029 0.000 0.892 308 N CB -0.771 37.734 38.487 0.029 0.000 1.050 308 N HN 0.290 nan 8.380 nan 0.000 0.468 309 G N -1.146 107.670 108.800 0.027 0.000 2.352 309 G HA2 -0.204 3.874 3.960 0.197 0.000 0.204 309 G HA3 -0.204 3.874 3.960 0.197 0.000 0.204 309 G C -0.189 174.715 174.900 0.006 0.000 1.004 309 G CA 0.145 45.256 45.100 0.018 0.000 0.648 309 G HN 0.421 nan 8.290 nan 0.000 0.491 310 K N 0.693 121.105 120.400 0.020 0.000 2.298 310 K HA 0.539 4.977 4.320 0.197 0.000 0.280 310 K C -0.503 176.109 176.600 0.021 0.000 1.032 310 K CA -0.480 55.822 56.287 0.024 0.000 0.958 310 K CB 1.532 34.049 32.500 0.029 0.000 0.978 310 K HN 0.066 nan 8.250 nan 0.000 0.472 311 L N 3.377 124.613 121.223 0.021 0.000 2.292 311 L HA 0.176 4.634 4.340 0.197 0.000 0.284 311 L C -0.032 176.904 176.870 0.109 0.000 1.065 311 L CA 0.208 55.065 54.840 0.028 0.000 0.806 311 L CB 1.057 43.105 42.059 -0.017 0.000 1.175 311 L HN 0.420 nan 8.230 nan 0.000 0.431 312 Q N 4.996 124.874 119.800 0.131 0.000 2.337 312 Q HA 0.487 4.945 4.340 0.197 0.000 0.270 312 Q C -2.476 173.655 176.000 0.218 0.000 1.043 312 Q CA -1.942 53.963 55.803 0.170 0.000 0.794 312 Q CB 2.327 31.135 28.738 0.117 0.000 1.281 312 Q HN 0.320 nan 8.270 nan 0.000 0.446 313 P HA 0.221 nan 4.420 nan 0.000 0.275 313 P C -0.100 177.356 177.300 0.260 0.000 1.228 313 P CA -0.058 63.277 63.100 0.391 0.000 0.786 313 P CB 1.089 33.173 31.700 0.641 0.000 0.927 314 M N 1.319 121.060 119.600 0.236 0.000 2.838 314 M HA 0.197 4.795 4.480 0.197 0.000 0.251 314 M C 0.498 176.879 176.300 0.136 0.000 1.393 314 M CA 0.464 55.842 55.300 0.129 0.000 1.196 314 M CB 0.705 33.370 32.600 0.109 0.000 1.276 314 M HN 0.147 nan 8.290 nan 0.000 0.541 315 V N 0.971 121.037 119.914 0.254 0.000 2.950 315 V HA 0.473 4.712 4.120 0.197 0.000 0.295 315 V C -2.177 174.143 176.094 0.376 0.000 1.297 315 V CA -0.772 61.702 62.300 0.289 0.000 0.962 315 V CB 2.531 34.456 31.823 0.170 0.000 1.081 315 V HN 0.184 nan 8.190 nan 0.000 0.432 316 I N 5.368 126.218 120.570 0.466 0.000 2.404 316 I HA 0.540 4.828 4.170 0.197 0.000 0.293 316 I C -0.313 176.021 176.117 0.361 0.000 0.992 316 I CA -0.398 61.121 61.300 0.365 0.000 1.149 316 I CB 1.827 39.978 38.000 0.252 0.000 1.315 316 I HN 0.663 nan 8.210 nan 0.000 0.446 317 Q N 5.880 125.840 119.800 0.266 0.000 2.333 317 Q HA 0.457 4.916 4.340 0.197 0.000 0.268 317 Q C -0.029 176.070 176.000 0.166 0.000 1.007 317 Q CA -0.451 55.493 55.803 0.234 0.000 0.810 317 Q CB 1.927 30.765 28.738 0.165 0.000 1.264 317 Q HN 0.734 nan 8.270 nan 0.000 0.452 318 I N 1.192 121.835 120.570 0.123 0.000 2.429 318 I HA -0.029 4.259 4.170 0.197 0.000 0.247 318 I C 0.595 176.682 176.117 -0.051 0.000 1.099 318 I CA 0.524 61.800 61.300 -0.040 0.000 1.422 318 I CB 0.261 38.111 38.000 -0.251 0.000 1.112 318 I HN 0.498 nan 8.210 nan 0.000 0.430 319 Q N 1.954 121.742 119.800 -0.020 0.000 2.306 319 Q HA 0.420 4.878 4.340 0.197 0.000 0.265 319 Q C -2.386 173.636 176.000 0.037 0.000 1.022 319 Q CA -2.099 53.699 55.803 -0.009 0.000 0.853 319 Q CB 1.695 30.409 28.738 -0.040 0.000 1.327 319 Q HN 0.008 nan 8.270 nan 0.000 0.449 320 P HA 0.254 nan 4.420 nan 0.000 0.276 320 P C -2.531 174.790 177.300 0.035 0.000 1.244 320 P CA -1.568 61.561 63.100 0.049 0.000 0.801 320 P CB -0.295 31.438 31.700 0.054 0.000 1.006 321 P HA 0.054 nan 4.420 nan 0.000 0.266 321 P C -0.405 176.908 177.300 0.021 0.000 1.186 321 P CA 0.780 63.895 63.100 0.024 0.000 0.767 321 P CB -0.104 31.610 31.700 0.023 0.000 0.820 322 N N -0.083 118.627 118.700 0.016 0.000 4.451 322 N HA 0.142 5.001 4.740 0.197 0.000 0.195 322 N C -3.041 172.475 175.510 0.011 0.000 1.087 322 N CA -1.152 51.907 53.050 0.015 0.000 1.025 322 N CB 0.142 38.639 38.487 0.016 0.000 1.603 322 N HN -0.039 nan 8.380 nan 0.000 0.631 323 P HA 0.063 nan 4.420 nan 0.000 0.245 323 P C 0.368 177.672 177.300 0.007 0.000 1.206 323 P CA 0.562 63.667 63.100 0.009 0.000 0.781 323 P CB 0.248 31.953 31.700 0.009 0.000 0.994 324 S N -3.449 112.255 115.700 0.007 0.000 2.540 324 S HA 0.227 4.816 4.470 0.197 0.000 0.218 324 S C 0.784 175.386 174.600 0.003 0.000 0.977 324 S CA -0.103 58.100 58.200 0.005 0.000 0.918 324 S CB -0.261 62.942 63.200 0.005 0.000 0.806 324 S HN -0.184 nan 8.310 nan 0.000 0.496 325 S N 2.982 118.685 115.700 0.004 0.000 2.664 325 S HA 0.527 5.115 4.470 0.197 0.000 0.262 325 S C -2.056 172.548 174.600 0.007 0.000 1.229 325 S CA -1.051 57.151 58.200 0.004 0.000 1.151 325 S CB 1.430 64.633 63.200 0.004 0.000 1.054 325 S HN 0.026 nan 8.310 nan 0.000 0.483 326 P HA -0.218 nan 4.420 nan 0.000 0.268 326 P C 0.067 177.370 177.300 0.005 0.000 0.788 326 P CA 1.956 65.059 63.100 0.005 0.000 1.000 326 P CB -0.533 31.168 31.700 0.001 0.000 0.850 327 T N -0.918 113.637 114.554 0.001 0.000 3.305 327 T HA 0.374 4.842 4.350 0.197 0.000 0.348 327 T C -2.709 171.989 174.700 -0.004 0.000 1.394 327 T CA -0.945 61.155 62.100 -0.000 0.000 1.549 327 T CB 0.638 69.501 68.868 -0.007 0.000 0.962 327 T HN 0.002 nan 8.240 nan 0.000 0.609 328 P HA 0.000 nan 4.420 nan 0.000 0.263 328 P C 0.367 177.666 177.300 -0.001 0.000 1.162 328 P CA 0.428 63.541 63.100 0.021 0.000 0.758 328 P CB 0.237 31.965 31.700 0.047 0.000 0.773 329 T N 3.223 117.757 114.554 -0.035 0.000 2.937 329 T HA 0.107 4.575 4.350 0.197 0.000 0.316 329 T C 0.452 175.041 174.700 -0.184 0.000 1.079 329 T CA 0.182 62.161 62.100 -0.201 0.000 1.131 329 T CB -0.034 68.568 68.868 -0.442 0.000 1.000 329 T HN 0.190 nan 8.240 nan 0.000 0.549 330 L N 3.592 124.676 121.223 -0.232 0.000 2.276 330 L HA 0.443 4.902 4.340 0.197 0.000 0.286 330 L C -0.642 176.154 176.870 -0.123 0.000 1.024 330 L CA -0.654 54.149 54.840 -0.062 0.000 0.826 330 L CB 0.419 42.475 42.059 -0.006 0.000 1.211 330 L HN 0.547 nan 8.230 nan 0.000 0.422 331 F N 4.107 124.150 119.950 0.155 0.000 2.396 331 F HA 0.558 5.204 4.527 0.199 0.000 0.343 331 F C 0.212 176.193 175.800 0.302 0.000 1.104 331 F CA -0.329 57.816 58.000 0.242 0.000 1.161 331 F CB 0.932 40.113 39.000 0.301 0.000 1.146 331 F HN 0.185 nan 8.300 nan 0.000 0.522 332 L N 3.852 125.208 121.223 0.222 0.000 2.371 332 L HA 0.402 4.860 4.340 0.197 0.000 0.262 332 L C -1.894 174.369 176.870 -1.012 0.000 1.006 332 L CA -1.990 52.683 54.840 -0.278 0.000 0.818 332 L CB 2.315 44.267 42.059 -0.179 0.000 1.354 332 L HN 0.260 nan 8.230 nan 0.000 0.415 333 P HA -0.144 nan 4.420 nan 0.000 0.219 333 P C 1.122 177.930 177.300 -0.820 0.000 1.146 333 P CA 1.076 63.129 63.100 -1.746 0.000 0.808 333 P CB 0.177 31.331 31.700 -0.909 0.000 0.779 334 S N -2.809 112.604 115.700 -0.478 0.000 2.603 334 S HA 0.031 4.620 4.470 0.197 0.000 0.220 334 S C 0.716 175.221 174.600 -0.158 0.000 0.967 334 S CA -0.110 57.941 58.200 -0.248 0.000 0.920 334 S CB -0.743 62.353 63.200 -0.173 0.000 0.773 334 S HN 0.039 nan 8.310 nan 0.000 0.529 335 D N 3.164 123.475 120.400 -0.148 0.000 2.384 335 D HA 0.304 5.062 4.640 0.197 0.000 0.244 335 D C -2.561 173.762 176.300 0.038 0.000 1.251 335 D CA -1.567 52.427 54.000 -0.010 0.000 0.961 335 D CB -0.310 40.550 40.800 0.100 0.000 1.116 335 D HN 0.034 nan 8.370 nan 0.000 0.484 336 P HA -0.044 nan 4.420 nan 0.000 0.257 336 P C -1.880 175.494 177.300 0.125 0.000 1.162 336 P CA -0.488 62.662 63.100 0.082 0.000 0.762 336 P CB 0.026 31.781 31.700 0.092 0.000 0.753 337 P HA -0.190 nan 4.420 nan 0.000 0.216 337 P C 1.393 178.779 177.300 0.145 0.000 1.154 337 P CA 1.471 64.646 63.100 0.126 0.000 0.865 337 P CB -0.142 31.601 31.700 0.072 0.000 0.789 338 L N -1.868 119.421 121.223 0.109 0.000 2.217 338 L HA -0.087 4.372 4.340 0.197 0.000 0.211 338 L C 2.365 179.302 176.870 0.112 0.000 1.107 338 L CA 1.204 56.100 54.840 0.093 0.000 0.783 338 L CB -0.956 41.150 42.059 0.078 0.000 0.919 338 L HN -0.022 nan 8.230 nan 0.000 0.442 339 A N -0.345 122.574 122.820 0.166 0.000 1.897 339 A HA -0.238 4.200 4.320 0.197 0.000 0.215 339 A C 2.163 179.897 177.584 0.250 0.000 1.181 339 A CA 0.903 53.075 52.037 0.224 0.000 0.620 339 A CB -0.831 18.360 19.000 0.318 0.000 0.821 339 A HN 0.656 nan 8.150 nan 0.000 0.443 340 W N 0.218 121.556 121.300 0.064 0.000 2.363 340 W HA -0.120 4.661 4.660 0.201 0.000 0.296 340 W C 1.679 178.155 176.519 -0.071 0.000 1.212 340 W CA 1.298 58.650 57.345 0.011 0.000 1.260 340 W CB -0.099 29.355 29.460 -0.010 0.000 1.131 340 W HN 0.310 nan 8.180 nan 0.000 0.530 341 L N 0.623 121.788 121.223 -0.096 0.000 2.072 341 L HA -0.238 4.221 4.340 0.197 0.000 0.205 341 L C 2.607 179.376 176.870 -0.168 0.000 1.079 341 L CA 1.005 55.715 54.840 -0.216 0.000 0.752 341 L CB -0.760 41.247 42.059 -0.087 0.000 0.906 341 L HN 0.022 nan 8.230 nan 0.000 0.436 342 L N 0.051 121.231 121.223 -0.071 0.000 2.083 342 L HA -0.164 4.295 4.340 0.197 0.000 0.209 342 L C 2.563 179.404 176.870 -0.048 0.000 1.083 342 L CA 2.022 56.847 54.840 -0.025 0.000 0.752 342 L CB -0.694 41.388 42.059 0.039 0.000 0.899 342 L HN 0.216 nan 8.230 nan 0.000 0.433 343 A N -0.589 122.081 122.820 -0.249 0.000 1.858 343 A HA -0.232 4.207 4.320 0.197 0.000 0.216 343 A C 2.325 179.720 177.584 -0.314 0.000 1.190 343 A CA 1.957 53.762 52.037 -0.387 0.000 0.617 343 A CB -0.537 18.163 19.000 -0.500 0.000 0.827 343 A HN 0.474 nan 8.150 nan 0.000 0.443 344 K N 0.039 120.081 120.400 -0.597 0.000 2.074 344 K HA -0.128 4.310 4.320 0.197 0.000 0.209 344 K C 2.377 178.920 176.600 -0.095 0.000 1.048 344 K CA 1.686 57.613 56.287 -0.601 0.000 0.926 344 K CB -0.279 31.594 32.500 -1.044 0.000 0.713 344 K HN 0.465 nan 8.250 nan 0.000 0.444 345 S N 0.391 116.034 115.700 -0.094 0.000 2.368 345 S HA -0.152 4.436 4.470 0.197 0.000 0.225 345 S C 1.607 176.144 174.600 -0.104 0.000 1.030 345 S CA 1.171 59.344 58.200 -0.045 0.000 0.999 345 S CB -0.375 62.775 63.200 -0.083 0.000 0.844 345 S HN 0.388 nan 8.310 nan 0.000 0.459 346 W N 1.588 122.817 121.300 -0.117 0.000 2.338 346 W HA -0.139 4.636 4.660 0.193 0.000 0.304 346 W C 2.282 178.711 176.519 -0.149 0.000 1.212 346 W CA 0.660 57.929 57.345 -0.127 0.000 1.264 346 W CB -0.715 28.648 29.460 -0.162 0.000 1.142 346 W HN 0.055 nan 8.180 nan 0.000 0.512 347 V N 0.635 120.615 119.914 0.110 0.000 2.407 347 V HA -0.307 3.932 4.120 0.197 0.000 0.248 347 V C 2.437 178.475 176.094 -0.093 0.000 1.055 347 V CA 1.707 63.988 62.300 -0.032 0.000 1.049 347 V CB -0.709 31.283 31.823 0.283 0.000 0.662 347 V HN 0.146 nan 8.190 nan 0.000 0.455 348 R N 0.326 120.852 120.500 0.044 0.000 2.073 348 R HA -0.080 4.378 4.340 0.197 0.000 0.229 348 R C 2.182 178.483 176.300 0.001 0.000 1.120 348 R CA 1.303 57.416 56.100 0.023 0.000 0.967 348 R CB -1.484 28.865 30.300 0.081 0.000 0.862 348 R HN 0.659 nan 8.270 nan 0.000 0.436 349 N N 0.994 119.657 118.700 -0.061 0.000 2.061 349 N HA -0.158 4.700 4.740 0.197 0.000 0.193 349 N C 1.372 176.920 175.510 0.062 0.000 1.030 349 N CA 1.965 54.975 53.050 -0.067 0.000 0.856 349 N CB 0.107 38.463 38.487 -0.219 0.000 1.023 349 N HN 0.038 nan 8.380 nan 0.000 0.424 350 S N 0.449 116.151 115.700 0.004 0.000 2.370 350 S HA -0.151 4.438 4.470 0.197 0.000 0.226 350 S C 1.447 176.124 174.600 0.130 0.000 1.033 350 S CA 1.273 59.468 58.200 -0.008 0.000 1.011 350 S CB -0.469 62.530 63.200 -0.335 0.000 0.852 350 S HN 0.451 nan 8.310 nan 0.000 0.457 351 D N 0.646 121.096 120.400 0.083 0.000 2.097 351 D HA -0.092 4.666 4.640 0.197 0.000 0.195 351 D C 1.621 178.121 176.300 0.334 0.000 0.989 351 D CA 0.822 55.057 54.000 0.392 0.000 0.827 351 D CB -0.332 40.622 40.800 0.257 0.000 0.966 351 D HN 0.332 nan 8.370 nan 0.000 0.456 352 F N 0.851 120.854 119.950 0.088 0.000 2.087 352 F HA -0.296 4.375 4.527 0.240 0.000 0.299 352 F C 2.292 178.195 175.800 0.171 0.000 1.100 352 F CA 1.567 59.596 58.000 0.049 0.000 1.226 352 F CB -0.027 38.883 39.000 -0.150 0.000 0.983 352 F HN -0.026 nan 8.300 nan 0.000 0.479 353 Q N 0.516 120.574 119.800 0.430 0.000 1.993 353 Q HA -0.165 4.294 4.340 0.197 0.000 0.202 353 Q C 2.532 178.671 176.000 0.232 0.000 0.984 353 Q CA 1.898 57.904 55.803 0.338 0.000 0.837 353 Q CB -1.086 27.833 28.738 0.301 0.000 0.902 353 Q HN 0.481 nan 8.270 nan 0.000 0.423 354 L N 0.344 121.745 121.223 0.296 0.000 2.083 354 L HA -0.213 4.245 4.340 0.197 0.000 0.209 354 L C 2.679 179.721 176.870 0.286 0.000 1.083 354 L CA 1.396 56.392 54.840 0.261 0.000 0.752 354 L CB -0.716 41.575 42.059 0.387 0.000 0.899 354 L HN 0.458 nan 8.230 nan 0.000 0.433 355 H N 0.383 119.614 119.070 0.269 0.000 2.319 355 H HA -0.180 4.413 4.556 0.061 0.000 0.299 355 H C 1.892 177.317 175.328 0.162 0.000 1.092 355 H CA 1.859 58.056 56.048 0.248 0.000 1.302 355 H CB 0.403 30.235 29.762 0.118 0.000 1.373 355 H HN 0.363 nan 8.280 nan 0.000 0.497 356 E N 0.332 120.423 120.200 -0.182 0.000 2.060 356 E HA -0.062 4.407 4.350 0.197 0.000 0.189 356 E C 2.607 179.128 176.600 -0.132 0.000 0.974 356 E CA 0.206 56.464 56.400 -0.236 0.000 0.808 356 E CB 0.168 29.758 29.700 -0.184 0.000 0.768 356 E HN 0.444 nan 8.360 nan 0.000 0.453 357 I N 1.427 121.935 120.570 -0.103 0.000 2.133 357 I HA -0.221 4.067 4.170 0.197 0.000 0.238 357 I C 2.680 178.725 176.117 -0.120 0.000 1.074 357 I CA 1.369 62.593 61.300 -0.126 0.000 1.342 357 I CB -1.278 36.655 38.000 -0.111 0.000 1.053 357 I HN 0.153 nan 8.210 nan 0.000 0.404 358 Q N -0.041 119.665 119.800 -0.157 0.000 2.008 358 Q HA -0.187 4.271 4.340 0.197 0.000 0.196 358 Q C 2.377 178.203 176.000 -0.290 0.000 0.973 358 Q CA 1.637 57.256 55.803 -0.306 0.000 0.826 358 Q CB -0.148 28.247 28.738 -0.573 0.000 0.894 358 Q HN 0.422 nan 8.270 nan 0.000 0.439 359 Y N -1.104 119.203 120.300 0.012 0.000 2.420 359 Y HA -0.015 4.573 4.550 0.063 0.000 0.292 359 Y C 2.096 178.018 175.900 0.037 0.000 1.119 359 Y CA 1.256 59.371 58.100 0.025 0.000 1.229 359 Y CB -0.204 38.278 38.460 0.036 0.000 1.026 359 Y HN 0.358 nan 8.280 nan 0.000 0.554 360 H N -1.412 117.630 119.070 -0.048 0.000 2.315 360 H HA -0.040 4.628 4.556 0.186 0.000 0.318 360 H C 1.989 177.371 175.328 0.089 0.000 1.068 360 H CA 0.681 56.700 56.048 -0.049 0.000 1.465 360 H CB -0.107 29.516 29.762 -0.231 0.000 1.475 360 H HN 0.181 nan 8.280 nan 0.000 0.597 361 L N 1.157 122.370 121.223 -0.016 0.000 1.976 361 L HA -0.132 4.327 4.340 0.197 0.000 0.209 361 L C 2.380 179.265 176.870 0.026 0.000 1.071 361 L CA 1.498 56.310 54.840 -0.046 0.000 0.746 361 L CB -1.084 40.891 42.059 -0.140 0.000 0.890 361 L HN 0.407 nan 8.230 nan 0.000 0.432 362 L N 0.032 121.248 121.223 -0.012 0.000 1.961 362 L HA -0.200 4.258 4.340 0.197 0.000 0.209 362 L C 2.170 179.065 176.870 0.042 0.000 1.075 362 L CA 2.259 57.095 54.840 -0.006 0.000 0.749 362 L CB -1.156 40.875 42.059 -0.047 0.000 0.890 362 L HN 0.454 nan 8.230 nan 0.000 0.433 363 N N -1.761 116.975 118.700 0.060 0.000 2.309 363 N HA -0.147 4.711 4.740 0.197 0.000 0.182 363 N C 1.257 176.846 175.510 0.133 0.000 1.018 363 N CA 1.461 54.579 53.050 0.113 0.000 0.876 363 N CB 0.003 38.588 38.487 0.163 0.000 0.972 363 N HN 0.661 nan 8.380 nan 0.000 0.434 364 T N -1.888 112.740 114.554 0.124 0.000 3.082 364 T HA 0.065 4.533 4.350 0.197 0.000 0.235 364 T C 1.648 176.344 174.700 -0.006 0.000 0.991 364 T CA 0.192 62.337 62.100 0.076 0.000 1.220 364 T CB -0.422 68.520 68.868 0.123 0.000 0.909 364 T HN 0.074 nan 8.240 nan 0.000 0.424 365 H N 1.869 120.989 119.070 0.084 0.000 2.256 365 H HA 0.127 4.801 4.556 0.198 0.000 0.299 365 H C 2.424 177.741 175.328 -0.018 0.000 1.071 365 H CA 1.678 57.720 56.048 -0.010 0.000 1.280 365 H CB -0.532 29.187 29.762 -0.071 0.000 1.370 365 H HN 0.244 nan 8.280 nan 0.000 0.490 366 L N 0.317 121.604 121.223 0.107 0.000 2.141 366 L HA -0.113 4.346 4.340 0.197 0.000 0.209 366 L C 2.698 179.600 176.870 0.054 0.000 1.094 366 L CA 0.479 55.350 54.840 0.052 0.000 0.763 366 L CB -0.348 41.716 42.059 0.009 0.000 0.908 366 L HN 0.045 nan 8.230 nan 0.000 0.437 367 V N 0.200 120.148 119.914 0.058 0.000 2.515 367 V HA -0.214 4.024 4.120 0.197 0.000 0.250 367 V C 2.750 178.889 176.094 0.075 0.000 1.058 367 V CA 1.564 63.901 62.300 0.062 0.000 1.064 367 V CB -0.541 31.334 31.823 0.086 0.000 0.675 367 V HN 0.452 nan 8.190 nan 0.000 0.461 368 A N -0.471 122.388 122.820 0.065 0.000 1.902 368 A HA -0.271 4.168 4.320 0.197 0.000 0.217 368 A C 2.280 179.900 177.584 0.061 0.000 1.181 368 A CA 1.972 54.040 52.037 0.052 0.000 0.623 368 A CB -0.478 18.528 19.000 0.010 0.000 0.818 368 A HN 0.589 nan 8.150 nan 0.000 0.443 369 E N -0.227 120.014 120.200 0.068 0.000 2.110 369 E HA -0.131 4.337 4.350 0.197 0.000 0.193 369 E C 1.916 178.629 176.600 0.188 0.000 0.988 369 E CA 1.388 57.842 56.400 0.091 0.000 0.804 369 E CB -0.100 29.657 29.700 0.095 0.000 0.745 369 E HN 0.369 nan 8.360 nan 0.000 0.458 370 V N 1.167 121.219 119.914 0.229 0.000 2.261 370 V HA -0.276 3.962 4.120 0.197 0.000 0.246 370 V C 2.380 178.613 176.094 0.233 0.000 1.047 370 V CA 1.709 64.223 62.300 0.357 0.000 1.015 370 V CB -0.420 31.521 31.823 0.198 0.000 0.642 370 V HN 0.310 nan 8.190 nan 0.000 0.446 371 I N 0.420 121.083 120.570 0.154 0.000 2.118 371 I HA -0.311 3.977 4.170 0.197 0.000 0.241 371 I C 2.696 178.917 176.117 0.174 0.000 1.070 371 I CA 1.701 63.105 61.300 0.174 0.000 1.327 371 I CB -0.667 37.440 38.000 0.178 0.000 1.034 371 I HN 0.307 nan 8.210 nan 0.000 0.405 372 A N 0.509 123.385 122.820 0.093 0.000 1.849 372 A HA -0.217 4.221 4.320 0.197 0.000 0.217 372 A C 2.416 179.986 177.584 -0.024 0.000 1.202 372 A CA 2.473 54.523 52.037 0.023 0.000 0.629 372 A CB -1.242 17.760 19.000 0.003 0.000 0.834 372 A HN 0.239 nan 8.150 nan 0.000 0.447 373 V N -0.093 119.759 119.914 -0.104 0.000 2.332 373 V HA -0.272 3.966 4.120 0.197 0.000 0.248 373 V C 3.054 178.978 176.094 -0.284 0.000 1.055 373 V CA 2.128 64.235 62.300 -0.321 0.000 1.038 373 V CB -1.424 29.913 31.823 -0.810 0.000 0.651 373 V HN 0.662 nan 8.190 nan 0.000 0.450 374 A N -0.534 122.181 122.820 -0.176 0.000 1.940 374 A HA -0.241 4.198 4.320 0.197 0.000 0.219 374 A C 2.397 180.179 177.584 0.330 0.000 1.176 374 A CA 2.528 54.584 52.037 0.031 0.000 0.631 374 A CB -0.951 18.079 19.000 0.051 0.000 0.814 374 A HN 0.502 nan 8.150 nan 0.000 0.446 375 T N 0.248 115.015 114.554 0.354 0.000 2.674 375 T HA -0.156 4.313 4.350 0.197 0.000 0.265 375 T C 2.030 176.811 174.700 0.135 0.000 1.039 375 T CA 1.783 63.985 62.100 0.170 0.000 1.150 375 T CB -0.285 68.515 68.868 -0.114 0.000 0.864 375 T HN 0.363 nan 8.240 nan 0.000 0.427 376 M N 0.919 120.567 119.600 0.080 0.000 2.108 376 M HA -0.038 4.560 4.480 0.197 0.000 0.261 376 M C 2.304 178.659 176.300 0.090 0.000 1.066 376 M CA 1.504 56.892 55.300 0.148 0.000 1.107 376 M CB -1.061 31.559 32.600 0.034 0.000 1.356 376 M HN 0.123 nan 8.290 nan 0.000 0.406 377 R N -0.295 120.215 120.500 0.016 0.000 2.075 377 R HA -0.045 4.414 4.340 0.197 0.000 0.232 377 R C 2.113 178.442 176.300 0.048 0.000 1.126 377 R CA 1.496 57.593 56.100 -0.004 0.000 0.963 377 R CB -0.585 29.670 30.300 -0.074 0.000 0.858 377 R HN 0.443 nan 8.270 nan 0.000 0.435 378 C N -0.408 118.955 119.300 0.105 0.000 3.065 378 C HA 0.410 4.988 4.460 0.197 0.000 0.285 378 C C 0.630 175.632 174.990 0.019 0.000 1.257 378 C CA -0.557 58.520 59.018 0.098 0.000 1.691 378 C CB -0.155 27.704 27.740 0.198 0.000 2.089 378 C HN 0.116 nan 8.230 nan 0.000 0.630 379 L N 2.931 124.157 121.223 0.005 0.000 2.349 379 L HA 0.440 4.898 4.340 0.197 0.000 0.278 379 L C -2.364 174.474 176.870 -0.054 0.000 0.996 379 L CA -1.582 53.191 54.840 -0.111 0.000 0.825 379 L CB 1.585 43.504 42.059 -0.235 0.000 1.243 379 L HN -0.125 nan 8.230 nan 0.000 0.412 380 P HA 0.045 nan 4.420 nan 0.000 0.272 380 P C 0.740 177.673 177.300 -0.612 0.000 1.230 380 P CA -0.224 62.709 63.100 -0.278 0.000 0.788 380 P CB 1.066 32.685 31.700 -0.135 0.000 0.949 381 G N 1.174 109.444 108.800 -0.883 0.000 2.462 381 G HA2 -0.170 3.909 3.960 0.197 0.000 0.220 381 G HA3 -0.170 3.909 3.960 0.197 0.000 0.220 381 G C 1.258 175.808 174.900 -0.584 0.000 1.121 381 G CA 0.342 44.672 45.100 -1.284 0.000 0.758 381 G HN 0.454 nan 8.290 nan 0.000 0.559 382 L N -0.148 120.887 121.223 -0.313 0.000 2.592 382 L HA 0.204 4.662 4.340 0.197 0.000 0.227 382 L C 0.952 177.759 176.870 -0.105 0.000 1.127 382 L CA -0.503 54.244 54.840 -0.155 0.000 0.884 382 L CB -0.246 41.751 42.059 -0.104 0.000 1.065 382 L HN 0.236 nan 8.230 nan 0.000 0.457 383 H N 1.871 120.831 119.070 -0.184 0.000 2.964 383 H HA -0.002 4.672 4.556 0.197 0.000 0.328 383 H C -1.552 173.707 175.328 -0.114 0.000 1.030 383 H CA -0.933 55.041 56.048 -0.122 0.000 1.445 383 H CB 1.123 30.834 29.762 -0.086 0.000 1.449 383 H HN -0.132 nan 8.280 nan 0.000 0.581 384 P HA -0.199 nan 4.420 nan 0.000 0.215 384 P C 1.344 178.642 177.300 -0.004 0.000 1.153 384 P CA 1.535 64.426 63.100 -0.348 0.000 0.853 384 P CB -0.041 31.069 31.700 -0.982 0.000 0.788 385 I N -4.818 115.834 120.570 0.136 0.000 2.928 385 I HA -0.037 4.252 4.170 0.197 0.000 0.266 385 I C 2.024 178.176 176.117 0.058 0.000 1.234 385 I CA 1.029 62.386 61.300 0.096 0.000 1.483 385 I CB -1.294 36.653 38.000 -0.089 0.000 1.097 385 I HN -0.236 nan 8.210 nan 0.000 0.455 386 F N 2.154 122.048 119.950 -0.092 0.000 2.084 386 F HA -0.058 4.589 4.527 0.201 0.000 0.296 386 F C 2.347 178.010 175.800 -0.228 0.000 1.111 386 F CA 1.736 59.629 58.000 -0.179 0.000 1.224 386 F CB -0.327 38.574 39.000 -0.165 0.000 0.991 386 F HN -0.068 nan 8.300 nan 0.000 0.471 387 K N -0.779 119.668 120.400 0.077 0.000 2.113 387 K HA -0.253 4.185 4.320 0.197 0.000 0.208 387 K C 2.118 178.528 176.600 -0.317 0.000 1.047 387 K CA 1.940 58.035 56.287 -0.319 0.000 0.928 387 K CB -0.702 31.476 32.500 -0.536 0.000 0.716 387 K HN 0.342 nan 8.250 nan 0.000 0.446 388 F N 1.383 121.278 119.950 -0.093 0.000 2.163 388 F HA -0.073 4.571 4.527 0.196 0.000 0.297 388 F C 1.772 177.603 175.800 0.053 0.000 1.094 388 F CA 1.125 59.182 58.000 0.095 0.000 1.290 388 F CB -0.029 39.052 39.000 0.136 0.000 1.017 388 F HN -0.128 nan 8.300 nan 0.000 0.483 389 L N -0.688 120.524 121.223 -0.018 0.000 2.270 389 L HA -0.089 4.369 4.340 0.197 0.000 0.210 389 L C 2.320 179.097 176.870 -0.155 0.000 1.104 389 L CA 0.314 55.123 54.840 -0.051 0.000 0.804 389 L CB -0.562 41.475 42.059 -0.036 0.000 0.937 389 L HN 0.180 nan 8.230 nan 0.000 0.450 390 I N 1.477 121.812 120.570 -0.393 0.000 2.163 390 I HA -0.165 4.123 4.170 0.197 0.000 0.243 390 I C -0.607 175.293 176.117 -0.363 0.000 1.085 390 I CA 1.639 62.655 61.300 -0.473 0.000 1.347 390 I CB -1.085 36.556 38.000 -0.598 0.000 1.044 390 I HN 0.099 nan 8.210 nan 0.000 0.408 391 P HA -0.147 nan 4.420 nan 0.000 0.234 391 P C 0.633 177.653 177.300 -0.466 0.000 1.162 391 P CA 1.599 64.453 63.100 -0.409 0.000 0.759 391 P CB -0.434 30.954 31.700 -0.519 0.000 0.813 392 H N -0.888 118.118 119.070 -0.107 0.000 2.755 392 H HA 0.316 4.990 4.556 0.198 0.000 0.273 392 H C 1.269 176.562 175.328 -0.059 0.000 1.055 392 H CA 0.196 56.207 56.048 -0.061 0.000 1.191 392 H CB 0.710 30.430 29.762 -0.070 0.000 1.536 392 H HN 0.284 nan 8.280 nan 0.000 0.529 393 I N -1.891 118.675 120.570 -0.008 0.000 2.841 393 I HA 0.333 4.621 4.170 0.197 0.000 0.324 393 I C -0.986 175.120 176.117 -0.018 0.000 1.483 393 I CA -0.783 60.507 61.300 -0.017 0.000 0.835 393 I CB 0.240 38.222 38.000 -0.029 0.000 1.771 393 I HN -0.225 nan 8.210 nan 0.000 0.590 394 R N 2.351 122.859 120.500 0.014 0.000 2.272 394 R HA 0.629 5.088 4.340 0.197 0.000 0.323 394 R C -0.901 175.512 176.300 0.188 0.000 1.002 394 R CA -0.481 55.677 56.100 0.097 0.000 0.900 394 R CB 0.543 30.882 30.300 0.066 0.000 1.151 394 R HN 0.508 nan 8.270 nan 0.000 0.507 424 G N -1.118 107.708 108.800 0.043 0.000 2.708 424 G HA2 0.742 4.821 3.960 0.197 0.000 0.289 424 G HA3 0.742 4.821 3.960 0.197 0.000 0.289 424 G C 0.123 175.131 174.900 0.181 0.000 1.416 424 G CA 0.167 45.343 45.100 0.126 0.000 0.829 424 G HN 0.554 nan 8.290 nan 0.000 0.480 425 H N -2.114 116.998 119.070 0.070 0.000 1.472 425 H HA -0.328 4.352 4.556 0.207 0.000 0.090 425 H C 2.238 177.579 175.328 0.022 0.000 0.607 425 H CA 1.541 57.624 56.048 0.058 0.000 1.899 425 H CB -1.138 28.681 29.762 0.095 0.000 2.254 425 H HN 0.317 nan 8.280 nan 0.000 0.961 426 V N 1.806 121.818 119.914 0.163 0.000 2.222 426 V HA -0.364 3.874 4.120 0.197 0.000 0.252 426 V C 2.583 178.707 176.094 0.050 0.000 1.060 426 V CA 2.660 65.001 62.300 0.068 0.000 1.027 426 V CB -0.775 31.081 31.823 0.054 0.000 0.644 426 V HN 0.422 nan 8.190 nan 0.000 0.448 427 Q N -1.171 118.665 119.800 0.060 0.000 2.012 427 Q HA -0.301 4.158 4.340 0.197 0.000 0.211 427 Q C 2.281 178.310 176.000 0.048 0.000 1.009 427 Q CA 2.482 58.315 55.803 0.049 0.000 0.866 427 Q CB -0.793 27.980 28.738 0.057 0.000 0.945 427 Q HN 0.554 nan 8.270 nan 0.000 0.414 428 L N 0.480 121.746 121.223 0.072 0.000 2.042 428 L HA -0.176 4.283 4.340 0.197 0.000 0.210 428 L C 2.302 179.182 176.870 0.016 0.000 1.076 428 L CA 1.371 56.246 54.840 0.059 0.000 0.749 428 L CB -0.705 41.411 42.059 0.096 0.000 0.893 428 L HN 0.229 nan 8.230 nan 0.000 0.432 429 L N -0.760 120.466 121.223 0.005 0.000 2.093 429 L HA -0.148 4.310 4.340 0.197 0.000 0.208 429 L C 2.653 179.505 176.870 -0.031 0.000 1.085 429 L CA 1.554 56.375 54.840 -0.032 0.000 0.755 429 L CB -0.525 41.506 42.059 -0.046 0.000 0.904 429 L HN 0.191 nan 8.230 nan 0.000 0.435 430 R N -0.990 119.501 120.500 -0.016 0.000 2.073 430 R HA -0.110 4.348 4.340 0.197 0.000 0.234 430 R C 2.389 178.679 176.300 -0.016 0.000 1.134 430 R CA 1.699 57.787 56.100 -0.020 0.000 0.952 430 R CB -0.204 30.088 30.300 -0.012 0.000 0.850 430 R HN 0.303 nan 8.270 nan 0.000 0.433 431 R N 0.000 120.498 120.500 -0.004 0.000 2.070 431 R HA -0.098 4.360 4.340 0.197 0.000 0.233 431 R C 2.353 178.646 176.300 -0.011 0.000 1.137 431 R CA 1.511 57.611 56.100 -0.000 0.000 0.945 431 R CB -0.546 29.763 30.300 0.014 0.000 0.845 431 R HN 0.220 nan 8.270 nan 0.000 0.430 432 A N 1.398 124.202 122.820 -0.027 0.000 1.881 432 A HA -0.289 4.150 4.320 0.197 0.000 0.219 432 A C 2.403 179.965 177.584 -0.037 0.000 1.215 432 A CA 2.316 54.319 52.037 -0.056 0.000 0.648 432 A CB -1.209 17.734 19.000 -0.095 0.000 0.832 432 A HN 0.468 nan 8.150 nan 0.000 0.455 433 A N -0.717 122.080 122.820 -0.037 0.000 2.024 433 A HA 0.142 4.580 4.320 0.197 0.000 0.220 433 A C 2.463 180.035 177.584 -0.020 0.000 1.164 433 A CA 2.211 54.228 52.037 -0.034 0.000 0.643 433 A CB -0.962 18.005 19.000 -0.053 0.000 0.806 433 A HN 1.225 nan 8.150 nan 0.000 0.451 434 A N -0.768 122.044 122.820 -0.014 0.000 1.877 434 A HA -0.169 4.269 4.320 0.197 0.000 0.216 434 A C 1.886 179.483 177.584 0.022 0.000 1.186 434 A CA 1.543 53.579 52.037 -0.002 0.000 0.620 434 A CB -0.366 18.633 19.000 -0.002 0.000 0.822 434 A HN 0.616 nan 8.150 nan 0.000 0.443 435 Q N -0.842 118.973 119.800 0.025 0.000 2.217 435 Q HA 0.312 4.770 4.340 0.197 0.000 0.226 435 Q C -0.723 175.320 176.000 0.073 0.000 0.875 435 Q CA -0.524 55.306 55.803 0.045 0.000 0.974 435 Q CB 0.195 28.951 28.738 0.029 0.000 1.079 435 Q HN 0.480 nan 8.270 nan 0.000 0.463 436 L N 2.002 123.284 121.223 0.097 0.000 2.369 436 L HA 0.149 4.607 4.340 0.197 0.000 0.279 436 L C 0.201 177.260 176.870 0.314 0.000 1.108 436 L CA 0.490 55.433 54.840 0.173 0.000 0.852 436 L CB 0.525 42.679 42.059 0.158 0.000 1.169 436 L HN 0.086 nan 8.230 nan 0.000 0.452 437 T N 1.620 116.321 114.554 0.245 0.000 2.948 437 T HA 0.219 4.687 4.350 0.197 0.000 0.285 437 T C 0.737 175.421 174.700 -0.027 0.000 1.019 437 T CA -0.380 61.823 62.100 0.171 0.000 1.013 437 T CB 0.734 69.634 68.868 0.054 0.000 1.117 437 T HN 0.482 nan 8.240 nan 0.000 0.533 438 Y N 0.194 120.053 120.300 -0.737 0.000 2.263 438 Y HA 0.050 4.716 4.550 0.195 0.000 0.292 438 Y C 2.369 178.069 175.900 -0.333 0.000 1.130 438 Y CA -0.022 57.479 58.100 -0.999 0.000 1.179 438 Y CB -0.963 36.830 38.460 -1.112 0.000 0.998 438 Y HN 0.803 nan 8.280 nan 0.000 0.532 439 C N 0.249 119.382 119.300 -0.277 0.000 2.450 439 C HA -0.105 4.473 4.460 0.197 0.000 0.279 439 C C 3.067 177.944 174.990 -0.188 0.000 1.335 439 C CA 1.346 60.193 59.018 -0.286 0.000 1.749 439 C CB -1.531 26.096 27.740 -0.188 0.000 1.963 439 C HN 0.774 nan 8.230 nan 0.000 0.501 440 S N 1.349 117.002 115.700 -0.079 0.000 2.383 440 S HA -0.102 4.487 4.470 0.197 0.000 0.229 440 S C 1.390 176.002 174.600 0.019 0.000 1.030 440 S CA 1.416 59.618 58.200 0.003 0.000 1.002 440 S CB -0.693 62.558 63.200 0.086 0.000 0.829 440 S HN 0.670 nan 8.310 nan 0.000 0.467 441 L N 0.601 121.836 121.223 0.020 0.000 2.612 441 L HA 0.259 4.717 4.340 0.197 0.000 0.230 441 L C -0.178 176.654 176.870 -0.063 0.000 1.140 441 L CA -0.414 54.472 54.840 0.077 0.000 0.896 441 L CB -0.229 41.946 42.059 0.194 0.000 1.065 441 L HN 0.369 nan 8.230 nan 0.000 0.447 442 C N 0.225 119.346 119.300 -0.299 0.000 2.335 442 C HA 0.292 4.870 4.460 0.197 0.000 0.318 442 C C -0.933 173.565 174.990 -0.820 0.000 1.150 442 C CA -1.154 57.442 59.018 -0.703 0.000 1.466 442 C CB 1.148 28.451 27.740 -0.729 0.000 2.024 442 C HN 0.112 nan 8.230 nan 0.000 0.429 443 P HA -0.205 nan 4.420 nan 0.000 0.219 443 P C -1.296 175.612 177.300 -0.652 0.000 1.161 443 P CA 2.369 65.046 63.100 -0.705 0.000 0.909 443 P CB -0.774 30.456 31.700 -0.782 0.000 0.793 444 P HA -0.181 nan 4.420 nan 0.000 0.215 444 P C 1.258 178.332 177.300 -0.376 0.000 1.157 444 P CA 1.672 64.434 63.100 -0.562 0.000 0.868 444 P CB -0.437 30.911 31.700 -0.587 0.000 0.788 445 D N -0.226 119.931 120.400 -0.406 0.000 2.078 445 D HA -0.179 4.579 4.640 0.197 0.000 0.193 445 D C 1.783 177.949 176.300 -0.223 0.000 0.990 445 D CA 1.491 55.330 54.000 -0.269 0.000 0.827 445 D CB -0.715 39.919 40.800 -0.276 0.000 0.975 445 D HN 0.177 nan 8.370 nan 0.000 0.451 446 D N 0.752 121.002 120.400 -0.250 0.000 2.092 446 D HA -0.127 4.632 4.640 0.197 0.000 0.193 446 D C 2.380 178.611 176.300 -0.114 0.000 0.994 446 D CA 0.899 54.806 54.000 -0.155 0.000 0.828 446 D CB -0.280 40.441 40.800 -0.132 0.000 0.963 446 D HN 0.108 nan 8.370 nan 0.000 0.450 447 L N -0.008 121.132 121.223 -0.138 0.000 2.083 447 L HA -0.072 4.387 4.340 0.197 0.000 0.209 447 L C 2.660 179.479 176.870 -0.084 0.000 1.083 447 L CA 1.047 55.831 54.840 -0.092 0.000 0.752 447 L CB -0.582 41.407 42.059 -0.117 0.000 0.899 447 L HN 0.097 nan 8.230 nan 0.000 0.433 448 A N 0.060 122.811 122.820 -0.115 0.000 1.902 448 A HA -0.214 4.225 4.320 0.197 0.000 0.217 448 A C 1.893 179.433 177.584 -0.074 0.000 1.181 448 A CA 1.896 53.878 52.037 -0.092 0.000 0.623 448 A CB -0.476 18.460 19.000 -0.108 0.000 0.818 448 A HN 0.377 nan 8.150 nan 0.000 0.443 449 D N -0.691 119.661 120.400 -0.081 0.000 2.312 449 D HA -0.056 4.702 4.640 0.197 0.000 0.211 449 D C 1.598 177.868 176.300 -0.050 0.000 0.964 449 D CA 0.748 54.709 54.000 -0.065 0.000 0.877 449 D CB -0.179 40.581 40.800 -0.067 0.000 0.924 449 D HN 0.463 nan 8.370 nan 0.000 0.515 450 R N -0.492 119.983 120.500 -0.042 0.000 2.397 450 R HA 0.229 4.688 4.340 0.197 0.000 0.241 450 R C 0.976 177.275 176.300 -0.001 0.000 0.914 450 R CA 0.291 56.377 56.100 -0.023 0.000 1.071 450 R CB 0.905 31.195 30.300 -0.015 0.000 1.116 450 R HN 0.040 nan 8.270 nan 0.000 0.524 451 G N 1.614 110.405 108.800 -0.015 0.000 2.179 451 G HA2 -0.260 3.818 3.960 0.197 0.000 0.257 451 G HA3 -0.260 3.818 3.960 0.197 0.000 0.257 451 G C 0.539 175.482 174.900 0.072 0.000 1.010 451 G CA 0.102 45.202 45.100 0.000 0.000 0.736 451 G HN 0.310 nan 8.290 nan 0.000 0.513 452 L N -0.446 120.809 121.223 0.054 0.000 2.592 452 L HA 0.334 4.793 4.340 0.197 0.000 0.227 452 L C 1.660 178.545 176.870 0.025 0.000 1.127 452 L CA -0.200 54.680 54.840 0.065 0.000 0.884 452 L CB -0.160 41.922 42.059 0.038 0.000 1.065 452 L HN 0.234 nan 8.230 nan 0.000 0.457 453 L N 0.230 121.454 121.223 0.002 0.000 2.464 453 L HA 0.233 4.691 4.340 0.197 0.000 0.264 453 L C 1.293 178.172 176.870 0.015 0.000 1.199 453 L CA 0.306 55.139 54.840 -0.012 0.000 0.818 453 L CB -0.012 42.027 42.059 -0.033 0.000 1.102 453 L HN 0.300 nan 8.230 nan 0.000 0.473 454 G N 2.675 111.482 108.800 0.012 0.000 2.338 454 G HA2 -0.262 3.816 3.960 0.197 0.000 0.296 454 G HA3 -0.262 3.816 3.960 0.197 0.000 0.296 454 G C -0.345 174.580 174.900 0.042 0.000 1.040 454 G CA -0.150 44.965 45.100 0.025 0.000 1.004 454 G HN 0.405 nan 8.290 nan 0.000 0.509 455 L N 0.247 121.493 121.223 0.038 0.000 2.442 455 L HA 0.270 4.729 4.340 0.197 0.000 0.261 455 L C -0.837 176.049 176.870 0.027 0.000 1.000 455 L CA -1.956 52.905 54.840 0.034 0.000 0.882 455 L CB 1.977 44.049 42.059 0.022 0.000 1.207 455 L HN 0.012 nan 8.230 nan 0.000 0.443 456 P HA -0.111 nan 4.420 nan 0.000 0.218 456 P C 1.195 178.507 177.300 0.019 0.000 1.149 456 P CA 0.952 64.073 63.100 0.036 0.000 0.817 456 P CB 0.379 32.099 31.700 0.033 0.000 0.785 457 G N -0.441 108.367 108.800 0.013 0.000 3.088 457 G HA2 0.245 4.323 3.960 0.197 0.000 0.212 457 G HA3 0.245 4.323 3.960 0.197 0.000 0.212 457 G C 0.651 175.539 174.900 -0.020 0.000 1.173 457 G CA 0.182 45.291 45.100 0.015 0.000 0.779 457 G HN 0.434 nan 8.290 nan 0.000 0.540 458 A N 0.820 123.619 122.820 -0.035 0.000 2.807 458 A HA 0.572 5.011 4.320 0.197 0.000 0.307 458 A C 1.336 178.872 177.584 -0.079 0.000 1.532 458 A CA -0.419 51.574 52.037 -0.072 0.000 1.215 458 A CB -0.093 18.878 19.000 -0.048 0.000 1.127 458 A HN 0.276 nan 8.150 nan 0.000 0.543 459 L N 0.990 122.117 121.223 -0.160 0.000 2.131 459 L HA -0.125 4.333 4.340 0.197 0.000 0.206 459 L C 2.327 178.999 176.870 -0.329 0.000 1.087 459 L CA 1.321 56.044 54.840 -0.195 0.000 0.767 459 L CB -0.711 41.257 42.059 -0.151 0.000 0.917 459 L HN 0.884 nan 8.230 nan 0.000 0.441 460 Y N 1.555 121.418 120.300 -0.729 0.000 2.097 460 Y HA -0.325 4.392 4.550 0.278 0.000 0.282 460 Y C 2.555 178.376 175.900 -0.132 0.000 1.152 460 Y CA 1.512 59.293 58.100 -0.531 0.000 1.136 460 Y CB -0.411 37.770 38.460 -0.463 0.000 0.975 460 Y HN 0.076 nan 8.280 nan 0.000 0.498 461 A N 0.345 123.010 122.820 -0.258 0.000 1.883 461 A HA -0.298 4.141 4.320 0.197 0.000 0.217 461 A C 2.378 179.849 177.584 -0.189 0.000 1.186 461 A CA 2.043 53.927 52.037 -0.255 0.000 0.624 461 A CB -1.548 17.411 19.000 -0.068 0.000 0.822 461 A HN 0.791 nan 8.150 nan 0.000 0.444 462 H N 0.198 119.166 119.070 -0.169 0.000 2.290 462 H HA -0.147 4.525 4.556 0.194 0.000 0.298 462 H C 1.491 176.775 175.328 -0.074 0.000 1.087 462 H CA 2.149 58.141 56.048 -0.095 0.000 1.291 462 H CB -0.328 29.402 29.762 -0.054 0.000 1.369 462 H HN 0.400 nan 8.280 nan 0.000 0.492 463 D N 0.623 121.156 120.400 0.222 0.000 2.084 463 D HA -0.066 4.692 4.640 0.197 0.000 0.196 463 D C 2.404 178.753 176.300 0.081 0.000 0.985 463 D CA 1.572 55.701 54.000 0.214 0.000 0.826 463 D CB -0.736 40.210 40.800 0.244 0.000 0.978 463 D HN 0.479 nan 8.370 nan 0.000 0.456 464 A N 0.837 123.610 122.820 -0.078 0.000 1.892 464 A HA -0.193 4.246 4.320 0.197 0.000 0.218 464 A C 2.305 179.927 177.584 0.064 0.000 1.188 464 A CA 1.345 53.408 52.037 0.043 0.000 0.631 464 A CB -1.009 17.771 19.000 -0.368 0.000 0.822 464 A HN 0.304 nan 8.150 nan 0.000 0.447 465 L N -1.384 119.776 121.223 -0.104 0.000 2.093 465 L HA -0.136 4.323 4.340 0.197 0.000 0.208 465 L C 2.659 179.536 176.870 0.012 0.000 1.085 465 L CA 1.817 56.599 54.840 -0.097 0.000 0.755 465 L CB -0.175 41.777 42.059 -0.179 0.000 0.904 465 L HN 0.400 nan 8.230 nan 0.000 0.435 466 R N -0.146 120.328 120.500 -0.042 0.000 2.148 466 R HA -0.085 4.373 4.340 0.197 0.000 0.223 466 R C 1.966 178.338 176.300 0.119 0.000 1.088 466 R CA 1.397 57.491 56.100 -0.010 0.000 0.985 466 R CB -0.508 29.730 30.300 -0.104 0.000 0.880 466 R HN 0.367 nan 8.270 nan 0.000 0.451 467 L N -0.949 120.396 121.223 0.204 0.000 2.072 467 L HA -0.110 4.349 4.340 0.197 0.000 0.205 467 L C 2.255 179.336 176.870 0.353 0.000 1.079 467 L CA 1.121 56.141 54.840 0.299 0.000 0.752 467 L CB -0.587 41.718 42.059 0.410 0.000 0.906 467 L HN 0.366 nan 8.230 nan 0.000 0.436 468 W N 1.741 123.117 121.300 0.127 0.000 2.304 468 W HA -0.280 4.496 4.660 0.193 0.000 0.315 468 W C 2.066 178.608 176.519 0.039 0.000 1.233 468 W CA 2.208 59.542 57.345 -0.017 0.000 1.261 468 W CB -0.143 29.171 29.460 -0.243 0.000 1.150 468 W HN 0.270 nan 8.180 nan 0.000 0.494 469 E N -0.002 120.328 120.200 0.217 0.000 2.160 469 E HA -0.244 4.225 4.350 0.197 0.000 0.195 469 E C 2.075 178.730 176.600 0.091 0.000 0.991 469 E CA 1.748 58.223 56.400 0.124 0.000 0.810 469 E CB -0.395 29.383 29.700 0.131 0.000 0.742 469 E HN 0.362 nan 8.360 nan 0.000 0.466 470 I N 0.908 121.570 120.570 0.153 0.000 2.193 470 I HA -0.220 4.068 4.170 0.197 0.000 0.240 470 I C 2.358 178.666 176.117 0.317 0.000 1.084 470 I CA 0.707 62.156 61.300 0.248 0.000 1.365 470 I CB -0.482 37.676 38.000 0.264 0.000 1.064 470 I HN 0.110 nan 8.210 nan 0.000 0.410 471 I N 1.792 122.518 120.570 0.260 0.000 2.163 471 I HA -0.288 4.000 4.170 0.197 0.000 0.243 471 I C 3.015 179.088 176.117 -0.073 0.000 1.085 471 I CA 1.831 63.199 61.300 0.114 0.000 1.347 471 I CB -1.542 36.480 38.000 0.037 0.000 1.044 471 I HN 0.180 nan 8.210 nan 0.000 0.408 472 A N 0.877 123.542 122.820 -0.258 0.000 1.873 472 A HA -0.290 4.149 4.320 0.197 0.000 0.218 472 A C 2.560 180.084 177.584 -0.100 0.000 1.193 472 A CA 2.370 54.239 52.037 -0.279 0.000 0.629 472 A CB -0.820 17.986 19.000 -0.324 0.000 0.826 472 A HN 0.403 nan 8.150 nan 0.000 0.447 473 R N -2.185 118.311 120.500 -0.007 0.000 2.081 473 R HA -0.191 4.267 4.340 0.197 0.000 0.235 473 R C 2.125 178.459 176.300 0.056 0.000 1.131 473 R CA 1.933 58.057 56.100 0.039 0.000 0.960 473 R CB -0.557 29.797 30.300 0.090 0.000 0.856 473 R HN 0.616 nan 8.270 nan 0.000 0.436 474 Y N 0.721 120.977 120.300 -0.073 0.000 2.145 474 Y HA -0.208 4.460 4.550 0.196 0.000 0.286 474 Y C 1.918 177.750 175.900 -0.114 0.000 1.145 474 Y CA 1.672 59.678 58.100 -0.156 0.000 1.148 474 Y CB -0.564 37.526 38.460 -0.616 0.000 0.981 474 Y HN -0.120 nan 8.280 nan 0.000 0.507 475 V N 2.048 121.810 119.914 -0.253 0.000 2.219 475 V HA -0.375 3.863 4.120 0.197 0.000 0.248 475 V C 2.523 178.401 176.094 -0.360 0.000 1.053 475 V CA 2.577 64.636 62.300 -0.401 0.000 1.009 475 V CB -1.071 30.602 31.823 -0.251 0.000 0.636 475 V HN 0.661 nan 8.190 nan 0.000 0.445 476 E N 0.777 120.861 120.200 -0.193 0.000 2.153 476 E HA -0.156 4.312 4.350 0.197 0.000 0.194 476 E C 2.227 178.774 176.600 -0.089 0.000 0.988 476 E CA 1.558 57.890 56.400 -0.113 0.000 0.811 476 E CB -0.704 28.970 29.700 -0.045 0.000 0.746 476 E HN 0.542 nan 8.360 nan 0.000 0.466 477 G N 2.035 110.768 108.800 -0.111 0.000 2.421 477 G HA2 -0.194 3.884 3.960 0.197 0.000 0.216 477 G HA3 -0.194 3.884 3.960 0.197 0.000 0.216 477 G C 1.635 176.463 174.900 -0.121 0.000 1.171 477 G CA 0.951 46.000 45.100 -0.085 0.000 0.775 477 G HN 0.187 nan 8.290 nan 0.000 0.543 478 I N 0.533 120.959 120.570 -0.239 0.000 2.286 478 I HA -0.048 4.240 4.170 0.197 0.000 0.245 478 I C 2.843 178.897 176.117 -0.105 0.000 1.104 478 I CA 0.606 61.759 61.300 -0.245 0.000 1.397 478 I CB -1.016 36.718 38.000 -0.443 0.000 1.072 478 I HN 0.109 nan 8.210 nan 0.000 0.417 479 V N 0.844 120.661 119.914 -0.163 0.000 2.358 479 V HA -0.277 3.961 4.120 0.197 0.000 0.246 479 V C 2.656 178.804 176.094 0.090 0.000 1.047 479 V CA 1.889 64.176 62.300 -0.022 0.000 1.035 479 V CB -0.720 31.024 31.823 -0.131 0.000 0.658 479 V HN 0.445 nan 8.190 nan 0.000 0.452 480 H N -0.610 118.439 119.070 -0.036 0.000 2.491 480 H HA -0.017 4.657 4.556 0.197 0.000 0.290 480 H C 2.158 177.444 175.328 -0.069 0.000 1.050 480 H CA 1.669 57.700 56.048 -0.028 0.000 1.309 480 H CB 0.127 29.861 29.762 -0.047 0.000 1.392 480 H HN 0.416 nan 8.280 nan 0.000 0.554 481 L N -0.781 120.434 121.223 -0.014 0.000 2.027 481 L HA -0.182 4.276 4.340 0.197 0.000 0.206 481 L C 2.165 178.804 176.870 -0.386 0.000 1.074 481 L CA 1.262 55.956 54.840 -0.242 0.000 0.745 481 L CB -0.422 41.368 42.059 -0.449 0.000 0.898 481 L HN 0.165 nan 8.230 nan 0.000 0.433 482 F N -1.894 117.957 119.950 -0.165 0.000 2.188 482 F HA -0.027 4.618 4.527 0.198 0.000 0.289 482 F C 0.608 176.188 175.800 -0.366 0.000 1.082 482 F CA 0.088 57.920 58.000 -0.279 0.000 1.282 482 F CB -0.197 38.598 39.000 -0.341 0.000 1.060 482 F HN -0.162 nan 8.300 nan 0.000 0.493 483 Y N 1.997 122.306 120.300 0.014 0.000 2.650 483 Y HA 0.141 4.810 4.550 0.198 0.000 0.343 483 Y C 1.378 177.144 175.900 -0.222 0.000 1.078 483 Y CA -0.691 57.360 58.100 -0.082 0.000 1.356 483 Y CB 0.005 38.420 38.460 -0.075 0.000 1.204 483 Y HN 0.075 nan 8.280 nan 0.000 0.508 484 Q N 2.799 122.514 119.800 -0.143 0.000 2.170 484 Q HA -0.092 4.367 4.340 0.197 0.000 0.203 484 Q C 0.368 176.145 176.000 -0.371 0.000 0.976 484 Q CA 1.188 56.804 55.803 -0.312 0.000 0.858 484 Q CB 0.192 28.837 28.738 -0.155 0.000 0.907 484 Q HN 0.726 nan 8.270 nan 0.000 0.433 485 R N -1.311 119.097 120.500 -0.154 0.000 2.663 485 R HA 0.228 4.687 4.340 0.197 0.000 0.267 485 R C -0.582 175.712 176.300 -0.011 0.000 1.038 485 R CA -0.610 55.439 56.100 -0.085 0.000 0.886 485 R CB 0.427 30.701 30.300 -0.043 0.000 1.249 485 R HN -0.314 nan 8.270 nan 0.000 0.463 486 D N 1.143 121.543 120.400 -0.000 0.000 2.203 486 D HA -0.193 4.565 4.640 0.197 0.000 0.199 486 D C 0.620 176.944 176.300 0.040 0.000 0.997 486 D CA 2.007 56.018 54.000 0.019 0.000 0.863 486 D CB -0.107 40.706 40.800 0.022 0.000 0.928 486 D HN 0.554 nan 8.370 nan 0.000 0.458 487 D N 0.165 120.587 120.400 0.037 0.000 2.133 487 D HA -0.133 4.625 4.640 0.197 0.000 0.195 487 D C 2.170 178.513 176.300 0.072 0.000 0.997 487 D CA 0.574 54.601 54.000 0.045 0.000 0.840 487 D CB -0.277 40.541 40.800 0.030 0.000 0.947 487 D HN 0.311 nan 8.370 nan 0.000 0.452 488 I N 0.125 120.752 120.570 0.094 0.000 2.202 488 I HA -0.222 4.066 4.170 0.197 0.000 0.242 488 I C 2.278 178.566 176.117 0.285 0.000 1.091 488 I CA 0.593 61.990 61.300 0.162 0.000 1.368 488 I CB -0.326 37.768 38.000 0.157 0.000 1.058 488 I HN -0.063 nan 8.210 nan 0.000 0.410 489 V N 1.292 121.349 119.914 0.237 0.000 2.255 489 V HA -0.314 3.924 4.120 0.197 0.000 0.247 489 V C 2.480 178.643 176.094 0.115 0.000 1.051 489 V CA 1.923 64.261 62.300 0.063 0.000 1.018 489 V CB -0.790 30.975 31.823 -0.097 0.000 0.641 489 V HN 0.401 nan 8.190 nan 0.000 0.445 490 K N 0.251 120.710 120.400 0.098 0.000 2.103 490 K HA -0.137 4.302 4.320 0.197 0.000 0.207 490 K C 2.054 178.710 176.600 0.094 0.000 1.048 490 K CA 1.619 57.958 56.287 0.087 0.000 0.930 490 K CB -0.555 31.982 32.500 0.061 0.000 0.716 490 K HN 0.584 nan 8.250 nan 0.000 0.444 491 G N 1.060 109.924 108.800 0.106 0.000 2.880 491 G HA2 -0.128 3.950 3.960 0.197 0.000 0.209 491 G HA3 -0.128 3.950 3.960 0.197 0.000 0.209 491 G C 0.077 175.050 174.900 0.121 0.000 1.157 491 G CA -0.195 44.962 45.100 0.095 0.000 0.779 491 G HN 0.143 nan 8.290 nan 0.000 0.539 492 D N 1.229 121.738 120.400 0.181 0.000 2.359 492 D HA 0.151 4.909 4.640 0.197 0.000 0.250 492 D C -0.814 175.599 176.300 0.190 0.000 1.264 492 D CA -2.304 51.830 54.000 0.223 0.000 0.911 492 D CB 1.770 42.801 40.800 0.385 0.000 1.056 492 D HN 0.102 nan 8.370 nan 0.000 0.499 493 P HA -0.105 nan 4.420 nan 0.000 0.219 493 P C 1.057 178.432 177.300 0.124 0.000 1.150 493 P CA 0.802 63.968 63.100 0.110 0.000 0.814 493 P CB 0.611 32.359 31.700 0.080 0.000 0.787 494 E N -0.274 120.016 120.200 0.150 0.000 2.051 494 E HA -0.161 4.307 4.350 0.197 0.000 0.192 494 E C 2.089 178.771 176.600 0.137 0.000 0.991 494 E CA 0.735 57.209 56.400 0.123 0.000 0.799 494 E CB -0.700 29.074 29.700 0.124 0.000 0.748 494 E HN 0.058 nan 8.360 nan 0.000 0.449 495 L N 0.909 122.261 121.223 0.215 0.000 2.079 495 L HA -0.261 4.197 4.340 0.197 0.000 0.210 495 L C 2.260 179.347 176.870 0.362 0.000 1.081 495 L CA 1.712 56.738 54.840 0.310 0.000 0.752 495 L CB -0.142 42.138 42.059 0.369 0.000 0.896 495 L HN 0.049 nan 8.230 nan 0.000 0.433 496 Q N -0.752 119.175 119.800 0.213 0.000 2.079 496 Q HA -0.068 4.390 4.340 0.197 0.000 0.200 496 Q C 2.225 178.242 176.000 0.028 0.000 0.974 496 Q CA 1.769 57.616 55.803 0.074 0.000 0.840 496 Q CB -0.411 28.355 28.738 0.047 0.000 0.898 496 Q HN 0.637 nan 8.270 nan 0.000 0.430 497 A N -0.599 122.271 122.820 0.083 0.000 1.883 497 A HA -0.216 4.222 4.320 0.197 0.000 0.217 497 A C 1.882 179.532 177.584 0.109 0.000 1.186 497 A CA 1.554 53.634 52.037 0.072 0.000 0.624 497 A CB -1.376 17.675 19.000 0.086 0.000 0.822 497 A HN 0.694 nan 8.150 nan 0.000 0.444 498 W N 0.075 121.368 121.300 -0.013 0.000 2.321 498 W HA -0.275 4.503 4.660 0.197 0.000 0.306 498 W C 2.504 179.022 176.519 -0.002 0.000 1.217 498 W CA 1.584 58.935 57.345 0.010 0.000 1.257 498 W CB -0.836 28.641 29.460 0.029 0.000 1.145 498 W HN 0.429 nan 8.180 nan 0.000 0.509 499 C N 1.367 120.587 119.300 -0.134 0.000 2.442 499 C HA -0.149 4.430 4.460 0.197 0.000 0.279 499 C C 2.894 177.614 174.990 -0.450 0.000 1.237 499 C CA 1.807 60.479 59.018 -0.576 0.000 1.722 499 C CB -1.354 25.829 27.740 -0.929 0.000 2.056 499 C HN 0.384 nan 8.230 nan 0.000 0.469 500 R N 0.242 120.572 120.500 -0.284 0.000 2.103 500 R HA -0.192 4.266 4.340 0.197 0.000 0.242 500 R C 2.165 178.382 176.300 -0.139 0.000 1.142 500 R CA 2.135 58.120 56.100 -0.191 0.000 0.960 500 R CB -0.559 29.672 30.300 -0.114 0.000 0.858 500 R HN 0.621 nan 8.270 nan 0.000 0.439 501 E N 0.898 121.040 120.200 -0.097 0.000 2.118 501 E HA -0.149 4.320 4.350 0.197 0.000 0.195 501 E C 1.714 178.313 176.600 -0.001 0.000 0.992 501 E CA 1.231 57.632 56.400 0.001 0.000 0.804 501 E CB -0.082 29.648 29.700 0.049 0.000 0.741 501 E HN 0.323 nan 8.360 nan 0.000 0.458 502 I N -0.516 119.955 120.570 -0.165 0.000 2.193 502 I HA -0.203 4.085 4.170 0.197 0.000 0.240 502 I C 2.116 178.121 176.117 -0.187 0.000 1.084 502 I CA 1.505 62.716 61.300 -0.148 0.000 1.365 502 I CB -0.407 37.455 38.000 -0.230 0.000 1.064 502 I HN 0.118 nan 8.210 nan 0.000 0.410 503 T N -0.025 114.393 114.554 -0.227 0.000 2.812 503 T HA -0.091 4.378 4.350 0.197 0.000 0.264 503 T C 1.724 176.305 174.700 -0.199 0.000 1.042 503 T CA 1.213 63.165 62.100 -0.247 0.000 1.140 503 T CB -0.117 68.644 68.868 -0.178 0.000 0.870 503 T HN 0.363 nan 8.240 nan 0.000 0.445 504 E N 0.163 120.273 120.200 -0.149 0.000 2.057 504 E HA 0.042 4.510 4.350 0.197 0.000 0.190 504 E C 2.385 178.915 176.600 -0.117 0.000 0.969 504 E CA 0.444 56.775 56.400 -0.115 0.000 0.812 504 E CB -0.002 29.645 29.700 -0.088 0.000 0.777 504 E HN 0.146 nan 8.360 nan 0.000 0.455 505 V N 0.843 120.701 119.914 -0.093 0.000 2.256 505 V HA -0.092 4.146 4.120 0.197 0.000 0.240 505 V C 2.288 178.233 176.094 -0.248 0.000 1.036 505 V CA 2.035 64.271 62.300 -0.107 0.000 1.008 505 V CB -0.831 31.009 31.823 0.030 0.000 0.648 505 V HN 0.400 nan 8.190 nan 0.000 0.453 506 G N -0.351 108.319 108.800 -0.216 0.000 2.414 506 G HA2 -0.154 3.925 3.960 0.197 0.000 0.215 506 G HA3 -0.154 3.925 3.960 0.197 0.000 0.215 506 G C 1.450 176.152 174.900 -0.330 0.000 1.188 506 G CA 0.659 45.528 45.100 -0.385 0.000 0.783 506 G HN 0.447 nan 8.290 nan 0.000 0.537 507 L N -0.084 120.974 121.223 -0.274 0.000 2.591 507 L HA 0.217 4.675 4.340 0.197 0.000 0.228 507 L C 0.286 177.007 176.870 -0.248 0.000 1.133 507 L CA -0.536 54.120 54.840 -0.306 0.000 0.880 507 L CB -0.181 41.570 42.059 -0.513 0.000 1.033 507 L HN 0.216 nan 8.230 nan 0.000 0.450 508 C N 1.726 120.894 119.300 -0.220 0.000 3.661 508 C HA -0.122 4.456 4.460 0.197 0.000 0.309 508 C C 0.803 175.720 174.990 -0.123 0.000 1.057 508 C CA -0.600 58.319 59.018 -0.165 0.000 2.424 508 C CB -2.101 25.549 27.740 -0.149 0.000 1.430 508 C HN 0.776 nan 8.230 nan 0.000 0.551 509 Q N -2.665 117.068 119.800 -0.111 0.000 2.453 509 Q HA -0.305 4.153 4.340 0.197 0.000 0.294 509 Q C 1.085 177.053 176.000 -0.053 0.000 1.295 509 Q CA 1.403 57.162 55.803 -0.074 0.000 0.853 509 Q CB -1.848 26.858 28.738 -0.053 0.000 1.193 509 Q HN 1.612 nan 8.270 nan 0.000 0.461 510 A N 0.698 123.464 122.820 -0.090 0.000 2.206 510 A HA -0.125 4.313 4.320 0.197 0.000 0.211 510 A C 1.941 179.616 177.584 0.152 0.000 1.158 510 A CA 0.958 52.979 52.037 -0.028 0.000 0.761 510 A CB -0.063 18.734 19.000 -0.338 0.000 0.801 510 A HN 0.508 nan 8.150 nan 0.000 0.473 511 Q N 0.290 120.134 119.800 0.072 0.000 2.561 511 Q HA -0.153 4.305 4.340 0.197 0.000 0.217 511 Q C -0.512 175.535 176.000 0.077 0.000 0.980 511 Q CA 1.260 57.113 55.803 0.083 0.000 0.927 511 Q CB -0.451 28.291 28.738 0.008 0.000 0.980 511 Q HN 0.611 nan 8.270 nan 0.000 0.525 512 D N 0.779 121.229 120.400 0.083 0.000 2.363 512 D HA 0.120 4.878 4.640 0.197 0.000 0.214 512 D C 0.264 176.619 176.300 0.091 0.000 1.093 512 D CA -0.034 54.005 54.000 0.065 0.000 0.837 512 D CB 0.389 41.213 40.800 0.040 0.000 0.948 512 D HN 0.283 nan 8.370 nan 0.000 0.507 513 R N -0.245 120.350 120.500 0.158 0.000 2.734 513 R HA 0.353 4.812 4.340 0.197 0.000 0.395 513 R C 0.732 177.117 176.300 0.141 0.000 1.096 513 R CA -0.021 56.183 56.100 0.173 0.000 1.071 513 R CB 1.056 31.502 30.300 0.243 0.000 1.348 513 R HN 0.055 nan 8.270 nan 0.000 0.600 514 G N 0.513 109.370 108.800 0.096 0.000 2.253 514 G HA2 -0.325 3.754 3.960 0.197 0.000 0.251 514 G HA3 -0.325 3.754 3.960 0.197 0.000 0.251 514 G C 0.124 175.045 174.900 0.036 0.000 0.998 514 G CA -0.275 44.859 45.100 0.058 0.000 0.621 514 G HN 0.279 nan 8.290 nan 0.000 0.524 515 F N 3.764 123.752 119.950 0.063 0.000 2.529 515 F HA 0.414 5.054 4.527 0.188 0.000 0.365 515 F C -0.848 174.852 175.800 -0.167 0.000 1.102 515 F CA -1.213 56.706 58.000 -0.134 0.000 1.271 515 F CB 0.607 39.554 39.000 -0.090 0.000 1.120 515 F HN -0.050 nan 8.300 nan 0.000 0.579 516 P HA 0.071 nan 4.420 nan 0.000 0.275 516 P C 0.163 177.287 177.300 -0.294 0.000 1.228 516 P CA -0.101 62.878 63.100 -0.201 0.000 0.786 516 P CB 1.755 33.281 31.700 -0.291 0.000 0.927 517 V N 0.607 120.358 119.914 -0.272 0.000 3.621 517 V HA 0.044 4.283 4.120 0.197 0.000 0.263 517 V C 1.119 176.988 176.094 -0.375 0.000 1.272 517 V CA 1.169 63.302 62.300 -0.278 0.000 1.080 517 V CB 0.159 31.888 31.823 -0.157 0.000 0.816 517 V HN 0.811 nan 8.190 nan 0.000 0.451 518 S N -0.953 114.491 115.700 -0.427 0.000 2.618 518 S HA 0.742 5.330 4.470 0.197 0.000 0.277 518 S C -1.311 172.948 174.600 -0.568 0.000 1.138 518 S CA -0.558 57.370 58.200 -0.454 0.000 0.844 518 S CB 2.021 65.103 63.200 -0.196 0.000 1.127 518 S HN -0.048 nan 8.310 nan 0.000 0.474 519 F N 1.687 121.588 119.950 -0.081 0.000 2.402 519 F HA 0.507 5.150 4.527 0.195 0.000 0.355 519 F C 1.311 177.086 175.800 -0.042 0.000 1.123 519 F CA -0.799 57.160 58.000 -0.068 0.000 1.021 519 F CB 1.811 40.762 39.000 -0.081 0.000 1.160 519 F HN 0.512 nan 8.300 nan 0.000 0.451 520 Q N 0.989 120.876 119.800 0.144 0.000 2.408 520 Q HA 0.128 4.586 4.340 0.197 0.000 0.205 520 Q C 0.483 176.525 176.000 0.071 0.000 0.919 520 Q CA 0.274 56.126 55.803 0.081 0.000 0.932 520 Q CB 0.509 29.277 28.738 0.051 0.000 1.058 520 Q HN 0.687 nan 8.270 nan 0.000 0.517 521 S N -1.921 113.825 115.700 0.078 0.000 2.688 521 S HA 0.303 4.891 4.470 0.197 0.000 0.275 521 S C 0.537 175.129 174.600 -0.014 0.000 1.175 521 S CA -0.715 57.506 58.200 0.034 0.000 0.818 521 S CB 1.241 64.467 63.200 0.043 0.000 1.157 521 S HN -0.031 nan 8.310 nan 0.000 0.482 522 Q N 0.755 120.540 119.800 -0.026 0.000 2.046 522 Q HA -0.020 4.438 4.340 0.197 0.000 0.200 522 Q C 2.023 178.009 176.000 -0.024 0.000 0.975 522 Q CA 1.763 57.531 55.803 -0.058 0.000 0.836 522 Q CB -0.438 28.290 28.738 -0.018 0.000 0.896 522 Q HN 0.696 nan 8.270 nan 0.000 0.428 523 S N 1.012 116.730 115.700 0.029 0.000 2.368 523 S HA -0.217 4.371 4.470 0.197 0.000 0.225 523 S C 1.921 176.588 174.600 0.112 0.000 1.030 523 S CA 1.223 59.464 58.200 0.068 0.000 0.999 523 S CB -0.202 63.038 63.200 0.067 0.000 0.844 523 S HN 0.340 nan 8.310 nan 0.000 0.459 524 Q N 0.034 119.900 119.800 0.111 0.000 2.124 524 Q HA -0.129 4.330 4.340 0.197 0.000 0.202 524 Q C 2.176 178.298 176.000 0.204 0.000 0.977 524 Q CA 1.162 57.087 55.803 0.203 0.000 0.850 524 Q CB -0.148 28.721 28.738 0.219 0.000 0.901 524 Q HN 0.418 nan 8.270 nan 0.000 0.429 525 L N -0.147 121.038 121.223 -0.063 0.000 2.072 525 L HA -0.111 4.347 4.340 0.197 0.000 0.205 525 L C 2.181 178.966 176.870 -0.142 0.000 1.079 525 L CA 1.501 56.085 54.840 -0.425 0.000 0.752 525 L CB -0.719 40.963 42.059 -0.629 0.000 0.906 525 L HN 0.303 nan 8.230 nan 0.000 0.436 526 C N -0.785 118.478 119.300 -0.061 0.000 2.429 526 C HA -0.180 4.398 4.460 0.197 0.000 0.277 526 C C 2.671 177.696 174.990 0.059 0.000 1.262 526 C CA 1.068 60.063 59.018 -0.040 0.000 1.733 526 C CB -1.371 26.348 27.740 -0.035 0.000 2.010 526 C HN 0.724 nan 8.230 nan 0.000 0.483 527 H N -0.757 118.383 119.070 0.116 0.000 2.353 527 H HA -0.158 4.518 4.556 0.199 0.000 0.300 527 H C 1.935 177.478 175.328 0.359 0.000 1.090 527 H CA 2.058 58.255 56.048 0.248 0.000 1.327 527 H CB -0.305 29.645 29.762 0.313 0.000 1.383 527 H HN 0.470 nan 8.280 nan 0.000 0.508 528 F N 0.024 120.206 119.950 0.387 0.000 2.163 528 F HA -0.086 4.564 4.527 0.206 0.000 0.297 528 F C 2.030 177.985 175.800 0.258 0.000 1.094 528 F CA 0.999 59.245 58.000 0.410 0.000 1.290 528 F CB -0.198 39.041 39.000 0.397 0.000 1.017 528 F HN 0.110 nan 8.300 nan 0.000 0.483 529 L N -0.624 120.780 121.223 0.303 0.000 2.083 529 L HA -0.224 4.234 4.340 0.197 0.000 0.209 529 L C 2.263 179.181 176.870 0.080 0.000 1.083 529 L CA 1.710 56.676 54.840 0.210 0.000 0.752 529 L CB -0.948 41.145 42.059 0.056 0.000 0.899 529 L HN 0.125 nan 8.230 nan 0.000 0.433 530 T N -0.530 113.964 114.554 -0.100 0.000 2.821 530 T HA -0.207 4.262 4.350 0.197 0.000 0.267 530 T C 1.898 176.429 174.700 -0.281 0.000 1.046 530 T CA 1.082 62.963 62.100 -0.365 0.000 1.139 530 T CB -0.136 68.178 68.868 -0.923 0.000 0.871 530 T HN 0.222 nan 8.240 nan 0.000 0.454 531 M N 0.940 120.494 119.600 -0.076 0.000 2.159 531 M HA -0.101 4.498 4.480 0.197 0.000 0.263 531 M C 2.097 178.481 176.300 0.140 0.000 1.063 531 M CA 1.455 56.867 55.300 0.186 0.000 1.110 531 M CB -1.185 31.531 32.600 0.193 0.000 1.374 531 M HN 0.338 nan 8.290 nan 0.000 0.411 532 C N -0.316 119.010 119.300 0.043 0.000 2.453 532 C HA -0.099 4.479 4.460 0.197 0.000 0.277 532 C C 2.820 177.854 174.990 0.073 0.000 1.262 532 C CA 0.872 59.933 59.018 0.072 0.000 1.718 532 C CB -1.031 26.800 27.740 0.151 0.000 2.031 532 C HN 0.460 nan 8.230 nan 0.000 0.480 533 V N 0.416 120.346 119.914 0.027 0.000 2.233 533 V HA -0.269 3.970 4.120 0.197 0.000 0.247 533 V C 2.075 178.197 176.094 0.047 0.000 1.050 533 V CA 2.478 64.720 62.300 -0.097 0.000 1.010 533 V CB -0.988 30.747 31.823 -0.146 0.000 0.637 533 V HN 0.494 nan 8.190 nan 0.000 0.444 534 F N 1.262 121.223 119.950 0.018 0.000 2.091 534 F HA -0.279 4.353 4.527 0.176 0.000 0.299 534 F C 2.550 178.430 175.800 0.134 0.000 1.103 534 F CA 2.446 60.516 58.000 0.116 0.000 1.228 534 F CB -0.552 38.587 39.000 0.232 0.000 0.984 534 F HN 0.136 nan 8.300 nan 0.000 0.477 535 T N -0.906 113.838 114.554 0.317 0.000 2.699 535 T HA -0.268 4.201 4.350 0.197 0.000 0.268 535 T C 2.002 176.755 174.700 0.087 0.000 1.036 535 T CA 1.697 63.922 62.100 0.209 0.000 1.147 535 T CB -1.019 67.962 68.868 0.188 0.000 0.862 535 T HN 0.410 nan 8.240 nan 0.000 0.446 536 C N 1.326 120.657 119.300 0.052 0.000 2.514 536 C HA 0.113 4.691 4.460 0.197 0.000 0.271 536 C C 2.586 177.580 174.990 0.006 0.000 1.399 536 C CA 0.829 59.855 59.018 0.013 0.000 1.765 536 C CB -1.273 26.488 27.740 0.035 0.000 1.893 536 C HN 0.839 nan 8.230 nan 0.000 0.531 537 T N -1.805 112.743 114.554 -0.010 0.000 2.995 537 T HA 0.403 4.871 4.350 0.197 0.000 0.170 537 T C 2.060 176.700 174.700 -0.101 0.000 0.844 537 T CA 0.732 62.828 62.100 -0.008 0.000 1.137 537 T CB -0.777 68.111 68.868 0.033 0.000 2.193 537 T HN 0.120 nan 8.240 nan 0.000 0.384 538 A N 1.442 124.094 122.820 -0.279 0.000 1.909 538 A HA -0.290 4.148 4.320 0.197 0.000 0.221 538 A C 2.471 179.825 177.584 -0.382 0.000 1.223 538 A CA 3.120 54.888 52.037 -0.448 0.000 0.658 538 A CB -1.565 16.860 19.000 -0.959 0.000 0.831 538 A HN 0.728 nan 8.150 nan 0.000 0.462 539 Q N -1.267 118.244 119.800 -0.481 0.000 2.119 539 Q HA -0.174 4.284 4.340 0.197 0.000 0.201 539 Q C 1.989 177.999 176.000 0.017 0.000 0.972 539 Q CA 2.098 57.857 55.803 -0.074 0.000 0.847 539 Q CB -0.553 28.287 28.738 0.170 0.000 0.903 539 Q HN 0.849 nan 8.270 nan 0.000 0.433 540 H N -0.522 118.502 119.070 -0.077 0.000 2.353 540 H HA -0.103 4.579 4.556 0.210 0.000 0.300 540 H C 1.594 176.865 175.328 -0.095 0.000 1.090 540 H CA 1.622 57.617 56.048 -0.089 0.000 1.327 540 H CB 0.046 29.742 29.762 -0.109 0.000 1.383 540 H HN 0.385 nan 8.280 nan 0.000 0.508 541 A N 1.275 124.077 122.820 -0.031 0.000 1.873 541 A HA -0.195 4.243 4.320 0.197 0.000 0.218 541 A C 2.738 180.273 177.584 -0.083 0.000 1.193 541 A CA 2.311 54.314 52.037 -0.057 0.000 0.629 541 A CB -1.223 17.782 19.000 0.008 0.000 0.826 541 A HN 0.586 nan 8.150 nan 0.000 0.447 542 A N -0.799 122.033 122.820 0.021 0.000 1.898 542 A HA -0.013 4.426 4.320 0.197 0.000 0.216 542 A C 2.018 179.562 177.584 -0.067 0.000 1.181 542 A CA 1.622 53.750 52.037 0.152 0.000 0.620 542 A CB -0.391 18.855 19.000 0.410 0.000 0.819 542 A HN 0.406 nan 8.150 nan 0.000 0.442 543 I N -0.094 120.381 120.570 -0.159 0.000 2.617 543 I HA -0.072 4.216 4.170 0.197 0.000 0.256 543 I C 1.876 177.750 176.117 -0.405 0.000 1.167 543 I CA 1.342 62.516 61.300 -0.210 0.000 1.469 543 I CB -0.921 36.986 38.000 -0.154 0.000 1.098 543 I HN 0.365 nan 8.210 nan 0.000 0.436 544 N N 0.290 118.621 118.700 -0.616 0.000 2.454 544 N HA -0.039 4.820 4.740 0.197 0.000 0.177 544 N C 1.600 176.817 175.510 -0.488 0.000 1.049 544 N CA 0.553 53.197 53.050 -0.677 0.000 0.887 544 N CB 0.190 38.137 38.487 -0.901 0.000 1.095 544 N HN 0.237 nan 8.380 nan 0.000 0.446 545 Q N -0.858 118.645 119.800 -0.496 0.000 2.500 545 Q HA 0.078 4.536 4.340 0.197 0.000 0.213 545 Q C 0.787 176.352 176.000 -0.725 0.000 0.974 545 Q CA 0.864 56.399 55.803 -0.447 0.000 0.918 545 Q CB 0.081 28.707 28.738 -0.186 0.000 0.980 545 Q HN 0.356 nan 8.270 nan 0.000 0.505 546 G N -0.421 107.763 108.800 -1.027 0.000 3.159 546 G HA2 -0.053 4.025 3.960 0.197 0.000 0.232 546 G HA3 -0.053 4.025 3.960 0.197 0.000 0.232 546 G C 1.046 175.710 174.900 -0.392 0.000 1.116 546 G CA -0.233 44.315 45.100 -0.920 0.000 0.767 546 G HN 0.197 nan 8.290 nan 0.000 0.547 547 Q N -0.176 119.382 119.800 -0.403 0.000 2.079 547 Q HA -0.027 4.431 4.340 0.197 0.000 0.200 547 Q C 2.335 178.291 176.000 -0.074 0.000 0.974 547 Q CA 0.732 56.345 55.803 -0.317 0.000 0.840 547 Q CB -0.226 28.461 28.738 -0.084 0.000 0.898 547 Q HN 0.412 nan 8.270 nan 0.000 0.430 548 L N 2.006 123.183 121.223 -0.077 0.000 1.990 548 L HA -0.226 4.232 4.340 0.197 0.000 0.213 548 L C 1.723 178.582 176.870 -0.019 0.000 1.072 548 L CA 2.002 56.830 54.840 -0.020 0.000 0.755 548 L CB -0.515 41.497 42.059 -0.078 0.000 0.889 548 L HN 0.114 nan 8.230 nan 0.000 0.432 549 D N -1.513 118.839 120.400 -0.079 0.000 2.097 549 D HA -0.207 4.552 4.640 0.197 0.000 0.197 549 D C 1.962 178.104 176.300 -0.264 0.000 0.984 549 D CA 1.827 55.701 54.000 -0.210 0.000 0.826 549 D CB -0.297 40.337 40.800 -0.276 0.000 0.973 549 D HN 0.512 nan 8.370 nan 0.000 0.460 550 W N -1.014 120.306 121.300 0.033 0.000 2.872 550 W HA 0.059 4.848 4.660 0.215 0.000 0.266 550 W C 1.279 178.002 176.519 0.340 0.000 1.276 550 W CA -0.247 57.166 57.345 0.114 0.000 1.471 550 W CB 0.181 29.603 29.460 -0.064 0.000 1.071 550 W HN -0.069 nan 8.180 nan 0.000 0.619 551 Y N -0.611 119.852 120.300 0.272 0.000 2.467 551 Y HA 0.425 5.083 4.550 0.181 0.000 0.250 551 Y C 1.917 177.911 175.900 0.156 0.000 1.155 551 Y CA -0.396 57.843 58.100 0.231 0.000 1.249 551 Y CB -1.210 37.405 38.460 0.259 0.000 1.146 551 Y HN -0.094 nan 8.280 nan 0.000 0.524 552 A N 0.234 123.220 122.820 0.276 0.000 1.845 552 A HA -0.205 4.233 4.320 0.197 0.000 0.215 552 A C 1.210 178.890 177.584 0.160 0.000 1.195 552 A CA 0.472 52.612 52.037 0.172 0.000 0.616 552 A CB -1.090 17.985 19.000 0.125 0.000 0.832 552 A HN 0.565 nan 8.150 nan 0.000 0.443 553 W N 1.890 123.194 121.300 0.006 0.000 2.688 553 W HA 0.240 5.016 4.660 0.193 0.000 0.402 553 W C 0.338 176.794 176.519 -0.104 0.000 1.188 553 W CA -0.072 57.228 57.345 -0.076 0.000 1.561 553 W CB 0.481 29.885 29.460 -0.093 0.000 1.653 553 W HN 0.162 nan 8.180 nan 0.000 0.442 554 V N 7.667 127.248 119.914 -0.555 0.000 2.392 554 V HA -0.258 3.980 4.120 0.197 0.000 0.249 554 V C -0.650 175.089 176.094 -0.592 0.000 1.059 554 V CA 1.869 63.895 62.300 -0.458 0.000 1.051 554 V CB -1.587 30.002 31.823 -0.389 0.000 0.658 554 V HN 0.356 nan 8.190 nan 0.000 0.455 555 P HA -0.169 nan 4.420 nan 0.000 0.218 555 P C 1.418 178.434 177.300 -0.473 0.000 1.146 555 P CA 1.453 64.001 63.100 -0.920 0.000 0.813 555 P CB -0.193 30.509 31.700 -1.663 0.000 0.778 556 N N -0.604 117.960 118.700 -0.226 0.000 2.463 556 N HA -0.002 4.857 4.740 0.197 0.000 0.181 556 N C -0.024 175.602 175.510 0.192 0.000 1.078 556 N CA 0.463 53.662 53.050 0.248 0.000 0.902 556 N CB 0.242 39.038 38.487 0.516 0.000 0.970 556 N HN -0.072 nan 8.380 nan 0.000 0.451 557 A N 1.234 124.075 122.820 0.035 0.000 3.422 557 A HA 0.364 4.803 4.320 0.197 0.000 0.271 557 A C -2.794 174.652 177.584 -0.229 0.000 1.104 557 A CA -0.847 51.171 52.037 -0.031 0.000 0.899 557 A CB 0.658 19.642 19.000 -0.028 0.000 1.309 557 A HN 0.006 nan 8.150 nan 0.000 0.580 558 P HA 0.136 nan 4.420 nan 0.000 0.265 558 P C 1.366 178.298 177.300 -0.613 0.000 1.222 558 P CA -0.130 62.726 63.100 -0.407 0.000 0.767 558 P CB 0.257 31.743 31.700 -0.357 0.000 0.801 559 C N 1.263 120.052 119.300 -0.852 0.000 2.422 559 C HA 0.021 4.600 4.460 0.197 0.000 0.279 559 C C 1.055 175.682 174.990 -0.605 0.000 1.305 559 C CA 0.892 59.140 59.018 -1.284 0.000 1.757 559 C CB -1.255 25.912 27.740 -0.955 0.000 1.962 559 C HN 0.537 nan 8.230 nan 0.000 0.499 560 T N 0.337 114.648 114.554 -0.405 0.000 2.894 560 T HA 0.574 5.042 4.350 0.197 0.000 0.309 560 T C -1.189 173.342 174.700 -0.281 0.000 1.208 560 T CA -0.438 61.509 62.100 -0.256 0.000 1.016 560 T CB 1.152 69.915 68.868 -0.174 0.000 1.192 560 T HN 0.222 nan 8.240 nan 0.000 0.491 561 M N 3.460 122.907 119.600 -0.256 0.000 2.311 561 M HA 0.478 5.076 4.480 0.197 0.000 0.325 561 M C 0.671 176.952 176.300 -0.031 0.000 1.061 561 M CA -0.432 54.671 55.300 -0.329 0.000 0.957 561 M CB 1.833 33.919 32.600 -0.857 0.000 1.646 561 M HN 0.653 nan 8.290 nan 0.000 0.434 562 R N 1.399 121.902 120.500 0.005 0.000 2.362 562 R HA 0.432 4.890 4.340 0.197 0.000 0.227 562 R C -0.153 176.308 176.300 0.268 0.000 0.905 562 R CA 0.273 56.455 56.100 0.137 0.000 1.067 562 R CB 0.602 30.921 30.300 0.032 0.000 1.078 562 R HN 0.584 nan 8.270 nan 0.000 0.516 563 M N 0.701 120.419 119.600 0.197 0.000 2.644 563 M HA 0.418 5.017 4.480 0.197 0.000 0.304 563 M C -2.479 173.740 176.300 -0.135 0.000 1.215 563 M CA -2.488 52.807 55.300 -0.007 0.000 0.871 563 M CB 2.730 35.338 32.600 0.013 0.000 1.740 563 M HN -0.258 nan 8.290 nan 0.000 0.464 564 P HA 0.248 nan 4.420 nan 0.000 0.272 564 P C -2.737 174.507 177.300 -0.094 0.000 1.230 564 P CA -1.160 61.680 63.100 -0.433 0.000 0.788 564 P CB -0.754 30.617 31.700 -0.550 0.000 0.949 565 P HA 0.119 nan 4.420 nan 0.000 0.267 565 P C -2.063 175.059 177.300 -0.298 0.000 1.200 565 P CA -0.754 61.902 63.100 -0.740 0.000 0.772 565 P CB -1.209 29.734 31.700 -1.261 0.000 0.855 566 P HA 0.029 nan 4.420 nan 0.000 0.271 566 P C 0.561 177.908 177.300 0.079 0.000 1.216 566 P CA 0.087 63.188 63.100 0.002 0.000 0.776 566 P CB 0.516 32.264 31.700 0.080 0.000 0.881 567 T N -1.633 112.973 114.554 0.086 0.000 3.037 567 T HA 0.077 4.545 4.350 0.197 0.000 0.252 567 T C 0.908 175.674 174.700 0.110 0.000 1.073 567 T CA 0.679 62.832 62.100 0.088 0.000 1.091 567 T CB -0.443 68.437 68.868 0.021 0.000 0.935 567 T HN 0.603 nan 8.240 nan 0.000 0.488 568 T N -0.264 114.365 114.554 0.126 0.000 2.910 568 T HA 0.495 4.963 4.350 0.197 0.000 0.287 568 T C 0.221 175.017 174.700 0.161 0.000 1.050 568 T CA -1.028 61.098 62.100 0.043 0.000 1.011 568 T CB 2.142 71.017 68.868 0.011 0.000 1.195 568 T HN 0.265 nan 8.240 nan 0.000 0.540 569 K N 0.040 120.447 120.400 0.012 0.000 2.500 569 K HA 0.290 4.728 4.320 0.197 0.000 0.206 569 K C -0.129 176.547 176.600 0.126 0.000 1.034 569 K CA -0.491 55.900 56.287 0.173 0.000 1.179 569 K CB 0.267 32.768 32.500 0.002 0.000 0.884 569 K HN 0.427 nan 8.250 nan 0.000 0.493 570 E N 1.800 122.054 120.200 0.089 0.000 2.202 570 E HA 0.096 4.564 4.350 0.197 0.000 0.272 570 E C -0.581 176.060 176.600 0.069 0.000 0.951 570 E CA -0.449 55.987 56.400 0.060 0.000 0.813 570 E CB 1.135 30.853 29.700 0.030 0.000 1.151 570 E HN 0.175 nan 8.360 nan 0.000 0.398 571 D N 0.176 120.611 120.400 0.057 0.000 2.800 571 D HA -0.137 4.621 4.640 0.197 0.000 0.232 571 D C -0.526 175.811 176.300 0.062 0.000 1.137 571 D CA 0.559 54.589 54.000 0.051 0.000 0.718 571 D CB -1.601 39.223 40.800 0.040 0.000 1.084 571 D HN 0.066 nan 8.370 nan 0.000 0.432 572 V N 0.837 120.798 119.914 0.078 0.000 2.368 572 V HA 0.326 4.565 4.120 0.197 0.000 0.266 572 V C 0.941 177.077 176.094 0.069 0.000 1.045 572 V CA 0.182 62.533 62.300 0.084 0.000 0.899 572 V CB 1.687 33.579 31.823 0.115 0.000 1.006 572 V HN 0.060 nan 8.190 nan 0.000 0.470 573 T N 5.313 119.902 114.554 0.057 0.000 2.932 573 T HA 0.339 4.807 4.350 0.197 0.000 0.289 573 T C 1.190 175.918 174.700 0.047 0.000 1.039 573 T CA -0.677 61.452 62.100 0.048 0.000 1.024 573 T CB 1.609 70.501 68.868 0.039 0.000 1.090 573 T HN 0.407 nan 8.240 nan 0.000 0.496 574 M N 1.141 120.769 119.600 0.045 0.000 2.195 574 M HA -0.138 4.460 4.480 0.197 0.000 0.260 574 M C 2.437 178.757 176.300 0.032 0.000 1.066 574 M CA 1.496 56.822 55.300 0.044 0.000 1.089 574 M CB -1.508 31.119 32.600 0.045 0.000 1.377 574 M HN 0.829 nan 8.290 nan 0.000 0.411 575 A N -0.312 122.525 122.820 0.028 0.000 1.877 575 A HA -0.153 4.285 4.320 0.197 0.000 0.216 575 A C 2.256 179.852 177.584 0.021 0.000 1.186 575 A CA 2.324 54.374 52.037 0.021 0.000 0.620 575 A CB -1.081 17.931 19.000 0.020 0.000 0.822 575 A HN 0.500 nan 8.150 nan 0.000 0.443 576 T N -0.289 114.283 114.554 0.030 0.000 2.708 576 T HA -0.131 4.337 4.350 0.197 0.000 0.266 576 T C 1.889 176.607 174.700 0.030 0.000 1.037 576 T CA 1.648 63.769 62.100 0.035 0.000 1.146 576 T CB -0.581 68.317 68.868 0.050 0.000 0.865 576 T HN 0.146 nan 8.240 nan 0.000 0.435 577 V N 1.758 121.690 119.914 0.031 0.000 2.237 577 V HA -0.168 4.071 4.120 0.197 0.000 0.245 577 V C 2.677 178.764 176.094 -0.012 0.000 1.046 577 V CA 1.496 63.806 62.300 0.017 0.000 1.007 577 V CB -0.581 31.267 31.823 0.042 0.000 0.638 577 V HN 0.402 nan 8.190 nan 0.000 0.445 578 M N 0.468 120.066 119.600 -0.003 0.000 2.149 578 M HA -0.115 4.483 4.480 0.197 0.000 0.261 578 M C 2.318 178.596 176.300 -0.037 0.000 1.064 578 M CA 2.066 57.351 55.300 -0.025 0.000 1.102 578 M CB -1.883 30.711 32.600 -0.011 0.000 1.369 578 M HN 0.483 nan 8.290 nan 0.000 0.408 579 G N -0.648 108.141 108.800 -0.018 0.000 2.432 579 G HA2 -0.158 3.920 3.960 0.197 0.000 0.219 579 G HA3 -0.158 3.920 3.960 0.197 0.000 0.219 579 G C 1.714 176.599 174.900 -0.025 0.000 1.135 579 G CA 1.223 46.314 45.100 -0.014 0.000 0.767 579 G HN 0.501 nan 8.290 nan 0.000 0.550 580 S N 0.050 115.725 115.700 -0.041 0.000 2.371 580 S HA 0.203 4.791 4.470 0.197 0.000 0.221 580 S C 1.161 175.653 174.600 -0.180 0.000 1.036 580 S CA -0.293 57.859 58.200 -0.081 0.000 0.965 580 S CB -0.131 63.027 63.200 -0.069 0.000 0.845 580 S HN 0.223 nan 8.310 nan 0.000 0.475 581 L N 2.874 123.986 121.223 -0.186 0.000 2.492 581 L HA 0.097 4.556 4.340 0.197 0.000 0.280 581 L C -2.158 174.598 176.870 -0.190 0.000 1.240 581 L CA -1.527 53.179 54.840 -0.224 0.000 0.831 581 L CB -0.325 41.617 42.059 -0.195 0.000 1.100 581 L HN 0.072 nan 8.230 nan 0.000 0.505 582 P HA 0.004 nan 4.420 nan 0.000 0.271 582 P C -1.304 175.911 177.300 -0.142 0.000 1.238 582 P CA -0.372 62.621 63.100 -0.179 0.000 0.794 582 P CB 0.267 31.840 31.700 -0.212 0.000 0.959 583 D N -1.399 118.935 120.400 -0.110 0.000 2.451 583 D HA 0.059 4.817 4.640 0.197 0.000 0.259 583 D C 1.172 177.419 176.300 -0.090 0.000 1.201 583 D CA -0.593 53.354 54.000 -0.089 0.000 1.028 583 D CB -0.391 40.371 40.800 -0.064 0.000 1.095 583 D HN -0.017 nan 8.370 nan 0.000 0.539 584 V N 0.199 120.069 119.914 -0.074 0.000 2.332 584 V HA -0.260 3.979 4.120 0.197 0.000 0.248 584 V C 2.585 178.651 176.094 -0.047 0.000 1.055 584 V CA 2.089 64.350 62.300 -0.065 0.000 1.038 584 V CB -0.759 31.031 31.823 -0.055 0.000 0.651 584 V HN 0.488 nan 8.190 nan 0.000 0.450 585 R N -0.422 120.052 120.500 -0.042 0.000 2.070 585 R HA -0.208 4.251 4.340 0.197 0.000 0.233 585 R C 2.446 178.737 176.300 -0.015 0.000 1.137 585 R CA 1.926 58.010 56.100 -0.026 0.000 0.945 585 R CB -0.407 29.875 30.300 -0.029 0.000 0.845 585 R HN 0.604 nan 8.270 nan 0.000 0.430 586 Q N 0.133 119.908 119.800 -0.041 0.000 2.020 586 Q HA -0.108 4.350 4.340 0.197 0.000 0.202 586 Q C 2.243 178.214 176.000 -0.049 0.000 0.982 586 Q CA 1.706 57.479 55.803 -0.051 0.000 0.838 586 Q CB -0.217 28.466 28.738 -0.091 0.000 0.899 586 Q HN 0.369 nan 8.270 nan 0.000 0.423 587 A N 0.086 122.859 122.820 -0.078 0.000 1.933 587 A HA -0.198 4.240 4.320 0.197 0.000 0.218 587 A C 2.243 179.832 177.584 0.008 0.000 1.175 587 A CA 1.372 53.355 52.037 -0.090 0.000 0.628 587 A CB -0.899 18.011 19.000 -0.150 0.000 0.814 587 A HN 0.514 nan 8.150 nan 0.000 0.444 588 C N -1.586 117.753 119.300 0.064 0.000 2.467 588 C HA 0.065 4.644 4.460 0.197 0.000 0.279 588 C C 2.431 177.604 174.990 0.306 0.000 1.347 588 C CA 0.881 60.035 59.018 0.226 0.000 1.748 588 C CB -1.137 26.689 27.740 0.142 0.000 1.977 588 C HN 0.631 nan 8.230 nan 0.000 0.501 589 L N 0.971 122.310 121.223 0.193 0.000 2.156 589 L HA -0.097 4.362 4.340 0.197 0.000 0.208 589 L C 2.512 179.516 176.870 0.224 0.000 1.095 589 L CA 1.623 56.596 54.840 0.221 0.000 0.770 589 L CB -1.046 41.104 42.059 0.153 0.000 0.914 589 L HN 0.408 nan 8.230 nan 0.000 0.439 590 Q N -0.889 119.005 119.800 0.156 0.000 2.002 590 Q HA -0.269 4.190 4.340 0.197 0.000 0.204 590 Q C 2.237 178.362 176.000 0.209 0.000 0.988 590 Q CA 2.478 58.380 55.803 0.165 0.000 0.843 590 Q CB -0.178 28.584 28.738 0.040 0.000 0.908 590 Q HN 0.510 nan 8.270 nan 0.000 0.420 591 M N -0.151 119.543 119.600 0.156 0.000 2.106 591 M HA -0.241 4.358 4.480 0.197 0.000 0.259 591 M C 2.291 178.639 176.300 0.081 0.000 1.068 591 M CA 1.566 56.920 55.300 0.090 0.000 1.100 591 M CB -0.408 32.179 32.600 -0.022 0.000 1.351 591 M HN 0.350 nan 8.290 nan 0.000 0.404 592 A N 0.890 123.809 122.820 0.164 0.000 1.841 592 A HA -0.187 4.252 4.320 0.197 0.000 0.216 592 A C 2.045 179.828 177.584 0.332 0.000 1.199 592 A CA 1.847 54.024 52.037 0.234 0.000 0.621 592 A CB -1.007 18.232 19.000 0.398 0.000 0.835 592 A HN 0.456 nan 8.150 nan 0.000 0.445 593 I N 0.776 121.558 120.570 0.353 0.000 2.226 593 I HA -0.270 4.018 4.170 0.197 0.000 0.245 593 I C 2.727 178.994 176.117 0.251 0.000 1.100 593 I CA 1.640 63.159 61.300 0.364 0.000 1.374 593 I CB -0.283 37.984 38.000 0.445 0.000 1.057 593 I HN 0.418 nan 8.210 nan 0.000 0.413 594 S N -0.384 115.478 115.700 0.271 0.000 2.402 594 S HA -0.238 4.351 4.470 0.197 0.000 0.229 594 S C 1.607 176.281 174.600 0.123 0.000 1.021 594 S CA 0.876 59.213 58.200 0.228 0.000 0.974 594 S CB -0.815 62.568 63.200 0.305 0.000 0.800 594 S HN 0.654 nan 8.310 nan 0.000 0.484 595 W N 2.160 123.409 121.300 -0.085 0.000 2.407 595 W HA -0.041 4.738 4.660 0.200 0.000 0.305 595 W C 2.176 178.525 176.519 -0.283 0.000 1.196 595 W CA 1.579 58.804 57.345 -0.198 0.000 1.311 595 W CB -0.487 28.805 29.460 -0.279 0.000 1.135 595 W HN 0.324 nan 8.180 nan 0.000 0.514 596 H N -0.399 118.638 119.070 -0.055 0.000 2.321 596 H HA -0.205 4.468 4.556 0.195 0.000 0.300 596 H C 2.073 177.101 175.328 -0.500 0.000 1.087 596 H CA 2.382 58.122 56.048 -0.513 0.000 1.319 596 H CB -0.451 28.466 29.762 -1.409 0.000 1.379 596 H HN 0.043 nan 8.280 nan 0.000 0.501 597 L N 0.391 121.508 121.223 -0.177 0.000 1.989 597 L HA -0.122 4.337 4.340 0.197 0.000 0.211 597 L C 1.553 178.371 176.870 -0.086 0.000 1.071 597 L CA 1.478 56.313 54.840 -0.008 0.000 0.749 597 L CB -0.817 41.327 42.059 0.141 0.000 0.890 597 L HN 0.276 nan 8.230 nan 0.000 0.431 604 M N 1.134 120.735 119.600 0.001 0.000 2.227 604 M HA 0.655 5.254 4.480 0.197 0.000 0.316 604 M C -0.519 175.786 176.300 0.007 0.000 1.144 604 M CA -0.823 54.484 55.300 0.012 0.000 1.121 604 M CB 1.610 34.218 32.600 0.013 0.000 1.440 604 M HN -0.170 nan 8.290 nan 0.000 0.473 605 V N 2.143 122.072 119.914 0.026 0.000 2.364 605 V HA 0.428 4.666 4.120 0.197 0.000 0.272 605 V C -2.174 173.950 176.094 0.050 0.000 1.036 605 V CA -1.602 60.719 62.300 0.035 0.000 0.880 605 V CB 0.405 32.265 31.823 0.061 0.000 0.991 605 V HN 0.751 nan 8.190 nan 0.000 0.460 606 P HA 0.162 nan 4.420 nan 0.000 0.274 606 P C -0.277 177.114 177.300 0.151 0.000 1.246 606 P CA -0.655 62.478 63.100 0.056 0.000 0.795 606 P CB 0.527 32.209 31.700 -0.031 0.000 1.006 607 L N 1.412 122.710 121.223 0.125 0.000 2.540 607 L HA 0.250 4.708 4.340 0.197 0.000 0.276 607 L C 1.399 178.313 176.870 0.074 0.000 1.212 607 L CA 1.922 56.845 54.840 0.139 0.000 0.893 607 L CB -1.271 40.840 42.059 0.086 0.000 1.138 607 L HN 0.787 nan 8.230 nan 0.000 0.491 608 G N 3.136 112.019 108.800 0.139 0.000 2.162 608 G HA2 -0.331 3.747 3.960 0.197 0.000 0.260 608 G HA3 -0.331 3.747 3.960 0.197 0.000 0.260 608 G C 0.540 175.197 174.900 -0.405 0.000 0.976 608 G CA 0.724 45.787 45.100 -0.062 0.000 0.655 608 G HN 0.876 nan 8.290 nan 0.000 0.533 609 H N -0.416 118.587 119.070 -0.113 0.000 2.512 609 H HA 0.309 4.983 4.556 0.196 0.000 0.276 609 H C 0.877 176.128 175.328 -0.128 0.000 1.126 609 H CA -0.042 55.916 56.048 -0.150 0.000 1.060 609 H CB -0.076 29.634 29.762 -0.087 0.000 1.646 609 H HN 0.776 nan 8.280 nan 0.000 0.571 610 H N -0.197 118.916 119.070 0.072 0.000 3.286 610 H HA -0.009 4.665 4.556 0.196 0.000 0.245 610 H C 0.615 175.954 175.328 0.018 0.000 0.932 610 H CA -0.125 55.944 56.048 0.035 0.000 1.407 610 H CB 0.536 30.308 29.762 0.018 0.000 1.540 610 H HN 0.025 nan 8.280 nan 0.000 0.516 611 K N 3.908 124.352 120.400 0.074 0.000 2.408 611 K HA 0.033 4.471 4.320 0.197 0.000 0.231 611 K C -0.927 175.674 176.600 0.002 0.000 1.261 611 K CA 0.195 56.497 56.287 0.025 0.000 1.193 611 K CB -0.431 32.083 32.500 0.022 0.000 1.431 611 K HN 0.838 nan 8.250 nan 0.000 0.243 612 E N 0.542 120.743 120.200 0.001 0.000 2.445 612 E HA 0.369 4.838 4.350 0.197 0.000 0.279 612 E C -1.217 175.272 176.600 -0.185 0.000 1.018 612 E CA -0.963 55.318 56.400 -0.200 0.000 0.816 612 E CB 1.315 30.715 29.700 -0.500 0.000 1.356 612 E HN -0.068 nan 8.360 nan 0.000 0.462 613 K N 1.781 121.976 120.400 -0.341 0.000 2.814 613 K HA 0.205 4.643 4.320 0.197 0.000 0.205 613 K C -0.729 175.739 176.600 -0.220 0.000 1.093 613 K CA -0.190 56.004 56.287 -0.155 0.000 1.035 613 K CB 0.305 32.797 32.500 -0.013 0.000 1.220 613 K HN 0.549 nan 8.250 nan 0.000 0.576 614 Y N 0.007 120.257 120.300 -0.084 0.000 2.373 614 Y HA 0.048 4.717 4.550 0.197 0.000 0.293 614 Y C 0.749 176.497 175.900 -0.253 0.000 1.129 614 Y CA 0.516 58.469 58.100 -0.245 0.000 1.226 614 Y CB -0.059 38.123 38.460 -0.463 0.000 1.000 614 Y HN 0.228 nan 8.280 nan 0.000 0.549 615 F N -0.747 119.359 119.950 0.260 0.000 2.399 615 F HA 0.309 4.954 4.527 0.196 0.000 0.334 615 F C 1.280 177.176 175.800 0.160 0.000 1.097 615 F CA -0.707 57.434 58.000 0.234 0.000 1.076 615 F CB 1.447 40.621 39.000 0.290 0.000 1.162 615 F HN -0.293 nan 8.300 nan 0.000 0.495 616 S N 0.640 116.546 115.700 0.342 0.000 2.502 616 S HA 0.170 4.759 4.470 0.197 0.000 0.228 616 S C 1.127 175.817 174.600 0.150 0.000 1.061 616 S CA 0.271 58.586 58.200 0.192 0.000 0.935 616 S CB -0.006 63.282 63.200 0.145 0.000 0.809 616 S HN 0.812 nan 8.310 nan 0.000 0.510 617 G N 2.519 111.406 108.800 0.144 0.000 2.667 617 G HA2 0.284 4.362 3.960 0.197 0.000 0.250 617 G HA3 0.284 4.362 3.960 0.197 0.000 0.250 617 G C -1.550 173.390 174.900 0.067 0.000 1.212 617 G CA -0.795 44.347 45.100 0.070 0.000 0.874 617 G HN 0.149 nan 8.290 nan 0.000 0.561 618 P HA 0.021 nan 4.420 nan 0.000 0.225 618 P C 1.262 178.577 177.300 0.024 0.000 1.156 618 P CA 0.859 63.980 63.100 0.035 0.000 0.787 618 P CB 0.365 32.077 31.700 0.020 0.000 0.802 619 K N 0.615 121.010 120.400 -0.008 0.000 1.985 619 K HA -0.060 4.379 4.320 0.197 0.000 0.210 619 K C -0.301 176.286 176.600 -0.023 0.000 1.047 619 K CA 1.798 58.062 56.287 -0.037 0.000 0.932 619 K CB -1.905 30.536 32.500 -0.097 0.000 0.716 619 K HN 0.235 nan 8.250 nan 0.000 0.439 620 P HA -0.234 nan 4.420 nan 0.000 0.215 620 P C 1.001 178.382 177.300 0.135 0.000 1.157 620 P CA 1.499 64.604 63.100 0.009 0.000 0.874 620 P CB 0.052 31.754 31.700 0.004 0.000 0.790 621 K N -0.116 120.370 120.400 0.143 0.000 2.074 621 K HA -0.167 4.271 4.320 0.197 0.000 0.209 621 K C 2.177 178.850 176.600 0.122 0.000 1.048 621 K CA 1.662 58.038 56.287 0.148 0.000 0.926 621 K CB -0.622 31.945 32.500 0.111 0.000 0.713 621 K HN -0.025 nan 8.250 nan 0.000 0.444 622 A N 0.444 123.316 122.820 0.087 0.000 1.883 622 A HA -0.148 4.290 4.320 0.197 0.000 0.217 622 A C 2.243 179.894 177.584 0.112 0.000 1.186 622 A CA 1.820 53.903 52.037 0.076 0.000 0.624 622 A CB -0.767 18.259 19.000 0.044 0.000 0.822 622 A HN 0.166 nan 8.150 nan 0.000 0.444 623 V N -0.371 119.620 119.914 0.129 0.000 2.233 623 V HA -0.262 3.976 4.120 0.197 0.000 0.247 623 V C 2.497 178.796 176.094 0.342 0.000 1.050 623 V CA 2.137 64.554 62.300 0.194 0.000 1.010 623 V CB -0.814 31.092 31.823 0.138 0.000 0.637 623 V HN 0.591 nan 8.190 nan 0.000 0.444 624 L N 0.831 122.290 121.223 0.393 0.000 2.191 624 L HA -0.160 4.298 4.340 0.197 0.000 0.212 624 L C 2.050 179.033 176.870 0.188 0.000 1.103 624 L CA 2.276 57.348 54.840 0.386 0.000 0.769 624 L CB -0.936 41.357 42.059 0.389 0.000 0.908 624 L HN 0.511 nan 8.230 nan 0.000 0.438 625 N N -1.253 117.534 118.700 0.146 0.000 2.171 625 N HA -0.243 4.616 4.740 0.197 0.000 0.184 625 N C 1.925 177.481 175.510 0.077 0.000 1.021 625 N CA 1.216 54.311 53.050 0.075 0.000 0.854 625 N CB -0.110 38.416 38.487 0.065 0.000 0.994 625 N HN 0.362 nan 8.380 nan 0.000 0.426 626 Q N -0.606 119.268 119.800 0.125 0.000 2.119 626 Q HA -0.054 4.404 4.340 0.197 0.000 0.201 626 Q C 1.619 177.712 176.000 0.154 0.000 0.972 626 Q CA 1.210 57.086 55.803 0.122 0.000 0.847 626 Q CB -0.646 28.172 28.738 0.133 0.000 0.903 626 Q HN 0.457 nan 8.270 nan 0.000 0.433 627 F N 0.785 120.735 119.950 -0.000 0.000 2.091 627 F HA -0.206 4.437 4.527 0.194 0.000 0.299 627 F C 1.972 177.695 175.800 -0.128 0.000 1.103 627 F CA 1.866 59.810 58.000 -0.093 0.000 1.228 627 F CB -0.310 38.486 39.000 -0.339 0.000 0.984 627 F HN 0.042 nan 8.300 nan 0.000 0.477 628 R N -0.748 119.637 120.500 -0.192 0.000 2.081 628 R HA -0.140 4.318 4.340 0.197 0.000 0.235 628 R C 2.158 178.368 176.300 -0.149 0.000 1.131 628 R CA 2.111 58.036 56.100 -0.290 0.000 0.960 628 R CB -0.912 29.245 30.300 -0.239 0.000 0.856 628 R HN 0.268 nan 8.270 nan 0.000 0.436 629 T N 0.877 115.395 114.554 -0.061 0.000 2.746 629 T HA -0.126 4.343 4.350 0.197 0.000 0.267 629 T C 1.109 175.794 174.700 -0.025 0.000 1.039 629 T CA 1.577 63.663 62.100 -0.023 0.000 1.142 629 T CB -0.266 68.607 68.868 0.010 0.000 0.866 629 T HN 0.230 nan 8.240 nan 0.000 0.444 630 D N 1.054 121.442 120.400 -0.020 0.000 2.144 630 D HA 0.024 4.782 4.640 0.197 0.000 0.200 630 D C 2.160 178.429 176.300 -0.051 0.000 0.978 630 D CA 0.605 54.602 54.000 -0.004 0.000 0.833 630 D CB -0.368 40.464 40.800 0.054 0.000 0.961 630 D HN 0.309 nan 8.370 nan 0.000 0.470 631 L N 0.770 121.900 121.223 -0.155 0.000 2.046 631 L HA -0.154 4.304 4.340 0.197 0.000 0.208 631 L C 2.326 179.148 176.870 -0.079 0.000 1.077 631 L CA 1.170 55.904 54.840 -0.177 0.000 0.747 631 L CB -0.334 41.508 42.059 -0.362 0.000 0.896 631 L HN -0.007 nan 8.230 nan 0.000 0.432 632 E N -0.295 119.869 120.200 -0.060 0.000 2.118 632 E HA -0.237 4.232 4.350 0.197 0.000 0.195 632 E C 2.176 178.770 176.600 -0.010 0.000 0.992 632 E CA 0.815 57.201 56.400 -0.023 0.000 0.804 632 E CB 0.026 29.718 29.700 -0.012 0.000 0.741 632 E HN 0.218 nan 8.360 nan 0.000 0.458 633 K N 0.894 121.290 120.400 -0.006 0.000 2.002 633 K HA -0.163 4.276 4.320 0.197 0.000 0.209 633 K C 2.200 178.814 176.600 0.022 0.000 1.048 633 K CA 0.813 57.106 56.287 0.011 0.000 0.930 633 K CB -0.374 32.136 32.500 0.018 0.000 0.714 633 K HN 0.108 nan 8.250 nan 0.000 0.438 634 L N 2.137 123.375 121.223 0.025 0.000 2.046 634 L HA -0.142 4.316 4.340 0.197 0.000 0.208 634 L C 2.221 179.114 176.870 0.038 0.000 1.077 634 L CA 1.788 56.657 54.840 0.048 0.000 0.747 634 L CB -0.589 41.502 42.059 0.054 0.000 0.896 634 L HN 0.171 nan 8.230 nan 0.000 0.432 635 E N -0.049 120.159 120.200 0.014 0.000 2.065 635 E HA -0.315 4.153 4.350 0.197 0.000 0.201 635 E C 2.239 178.843 176.600 0.006 0.000 1.016 635 E CA 1.713 58.115 56.400 0.005 0.000 0.818 635 E CB -0.104 29.590 29.700 -0.010 0.000 0.749 635 E HN 0.321 nan 8.360 nan 0.000 0.453 636 K N 0.757 121.161 120.400 0.007 0.000 2.296 636 K HA -0.076 4.362 4.320 0.197 0.000 0.200 636 K C 1.885 178.492 176.600 0.011 0.000 1.048 636 K CA 0.867 57.156 56.287 0.004 0.000 0.966 636 K CB 0.066 32.568 32.500 0.003 0.000 0.754 636 K HN 0.109 nan 8.250 nan 0.000 0.466 637 E N 0.013 120.228 120.200 0.024 0.000 2.028 637 E HA -0.144 4.324 4.350 0.197 0.000 0.190 637 E C 1.558 178.171 176.600 0.021 0.000 0.984 637 E CA 1.008 57.427 56.400 0.032 0.000 0.800 637 E CB 0.068 29.805 29.700 0.062 0.000 0.758 637 E HN 0.084 nan 8.360 nan 0.000 0.448 638 I N 1.887 122.475 120.570 0.030 0.000 2.127 638 I HA -0.262 4.027 4.170 0.197 0.000 0.241 638 I C 2.764 178.883 176.117 0.003 0.000 1.075 638 I CA 2.043 63.356 61.300 0.022 0.000 1.334 638 I CB -2.054 35.970 38.000 0.040 0.000 1.040 638 I HN 0.327 nan 8.210 nan 0.000 0.405 639 T N -0.344 114.208 114.554 -0.002 0.000 2.833 639 T HA -0.021 4.447 4.350 0.197 0.000 0.269 639 T C 1.997 176.689 174.700 -0.013 0.000 1.054 639 T CA 1.129 63.221 62.100 -0.014 0.000 1.135 639 T CB -0.551 68.306 68.868 -0.018 0.000 0.869 639 T HN 0.321 nan 8.240 nan 0.000 0.466 640 A N 2.102 124.918 122.820 -0.008 0.000 1.897 640 A HA 0.053 4.491 4.320 0.197 0.000 0.215 640 A C 2.503 180.082 177.584 -0.009 0.000 1.181 640 A CA 1.387 53.419 52.037 -0.008 0.000 0.620 640 A CB -0.717 18.282 19.000 -0.002 0.000 0.821 640 A HN 0.501 nan 8.150 nan 0.000 0.443 641 R N -0.159 120.334 120.500 -0.011 0.000 2.083 641 R HA -0.183 4.276 4.340 0.197 0.000 0.237 641 R C 1.662 177.959 176.300 -0.005 0.000 1.137 641 R CA 1.922 58.013 56.100 -0.016 0.000 0.951 641 R CB -0.431 29.846 30.300 -0.040 0.000 0.851 641 R HN 0.469 nan 8.270 nan 0.000 0.434 642 N N 1.003 119.701 118.700 -0.003 0.000 2.166 642 N HA -0.157 4.702 4.740 0.197 0.000 0.186 642 N C 1.473 176.976 175.510 -0.012 0.000 1.019 642 N CA 1.372 54.423 53.050 0.002 0.000 0.856 642 N CB -0.193 38.288 38.487 -0.011 0.000 0.993 642 N HN 0.428 nan 8.380 nan 0.000 0.426 643 E N 0.464 120.652 120.200 -0.019 0.000 2.171 643 E HA -0.155 4.313 4.350 0.197 0.000 0.197 643 E C 1.244 177.830 176.600 -0.022 0.000 0.997 643 E CA 0.813 57.198 56.400 -0.026 0.000 0.810 643 E CB 0.066 29.752 29.700 -0.023 0.000 0.738 643 E HN 0.385 nan 8.360 nan 0.000 0.467 644 Q N -0.385 119.408 119.800 -0.011 0.000 2.403 644 Q HA 0.117 4.575 4.340 0.197 0.000 0.203 644 Q C 0.236 176.238 176.000 0.002 0.000 0.932 644 Q CA 0.417 56.216 55.803 -0.006 0.000 0.945 644 Q CB 0.546 29.284 28.738 0.000 0.000 1.045 644 Q HN 0.285 nan 8.270 nan 0.000 0.511 645 L N 0.610 121.837 121.223 0.006 0.000 2.346 645 L HA 0.265 4.723 4.340 0.197 0.000 0.276 645 L C 0.611 177.476 176.870 -0.008 0.000 1.006 645 L CA -0.654 54.205 54.840 0.031 0.000 0.817 645 L CB 1.610 43.715 42.059 0.077 0.000 1.272 645 L HN -0.196 nan 8.230 nan 0.000 0.421 646 D N 1.386 121.779 120.400 -0.012 0.000 2.144 646 D HA -0.110 4.648 4.640 0.197 0.000 0.200 646 D C 0.082 176.171 176.300 -0.352 0.000 0.978 646 D CA 1.627 55.519 54.000 -0.180 0.000 0.833 646 D CB 0.155 40.857 40.800 -0.162 0.000 0.961 646 D HN 0.399 nan 8.370 nan 0.000 0.470 647 W N 2.641 123.915 121.300 -0.043 0.000 2.101 647 W HA 0.305 5.082 4.660 0.195 0.000 0.301 647 W C -2.059 174.518 176.519 0.097 0.000 0.846 647 W CA -1.737 55.606 57.345 -0.002 0.000 1.823 647 W CB 0.482 29.870 29.460 -0.121 0.000 2.007 647 W HN -0.171 nan 8.180 nan 0.000 0.373 648 P HA -0.023 nan 4.420 nan 0.000 0.272 648 P C -1.243 176.155 177.300 0.163 0.000 1.223 648 P CA -0.053 63.122 63.100 0.125 0.000 0.784 648 P CB 1.337 33.036 31.700 -0.002 0.000 0.923 649 Y N 1.604 121.908 120.300 0.007 0.000 2.328 649 Y HA 0.254 4.910 4.550 0.177 0.000 0.337 649 Y C 0.738 176.534 175.900 -0.173 0.000 0.966 649 Y CA -0.260 57.776 58.100 -0.107 0.000 1.136 649 Y CB 1.323 39.774 38.460 -0.014 0.000 1.170 649 Y HN 0.491 nan 8.280 nan 0.000 0.470 650 E N 3.915 123.589 120.200 -0.877 0.000 3.067 650 E HA 0.016 4.485 4.350 0.197 0.000 0.188 650 E C -0.771 175.535 176.600 -0.489 0.000 0.964 650 E CA -0.139 55.957 56.400 -0.506 0.000 1.286 650 E CB -0.343 29.190 29.700 -0.277 0.000 1.051 650 E HN 0.621 nan 8.360 nan 0.000 0.465 651 Y N 0.433 120.345 120.300 -0.647 0.000 2.546 651 Y HA 0.251 4.926 4.550 0.208 0.000 0.287 651 Y C 1.527 177.351 175.900 -0.125 0.000 1.158 651 Y CA 0.249 58.140 58.100 -0.349 0.000 1.307 651 Y CB 0.271 38.525 38.460 -0.343 0.000 1.036 651 Y HN 0.176 nan 8.280 nan 0.000 0.532 652 L N -0.722 120.534 121.223 0.055 0.000 3.135 652 L HA 0.191 4.649 4.340 0.197 0.000 0.279 652 L C 0.298 177.218 176.870 0.083 0.000 1.200 652 L CA -0.160 54.761 54.840 0.135 0.000 1.016 652 L CB 0.354 42.576 42.059 0.273 0.000 1.391 652 L HN -0.201 nan 8.230 nan 0.000 0.588 653 K N 1.787 122.205 120.400 0.030 0.000 2.466 653 K HA -0.052 4.387 4.320 0.197 0.000 0.278 653 K C -1.432 175.173 176.600 0.009 0.000 1.048 653 K CA -0.932 55.364 56.287 0.014 0.000 1.088 653 K CB 0.894 33.383 32.500 -0.019 0.000 0.884 653 K HN -0.155 nan 8.250 nan 0.000 0.478 654 P HA -0.264 nan 4.420 nan 0.000 0.217 654 P C 0.997 178.288 177.300 -0.015 0.000 1.148 654 P CA 1.424 64.516 63.100 -0.012 0.000 0.834 654 P CB 0.169 31.845 31.700 -0.041 0.000 0.783 655 S N -2.400 113.286 115.700 -0.024 0.000 2.423 655 S HA -0.131 4.458 4.470 0.197 0.000 0.231 655 S C 1.843 176.423 174.600 -0.034 0.000 1.014 655 S CA 1.182 59.356 58.200 -0.043 0.000 0.965 655 S CB -1.581 61.585 63.200 -0.057 0.000 0.785 655 S HN 0.163 nan 8.310 nan 0.000 0.495 656 C N 1.141 120.429 119.300 -0.021 0.000 2.618 656 C HA 0.475 5.053 4.460 0.197 0.000 0.264 656 C C 0.870 175.862 174.990 0.002 0.000 1.334 656 C CA -0.795 58.213 59.018 -0.016 0.000 1.731 656 C CB -1.296 26.434 27.740 -0.016 0.000 1.852 656 C HN 0.550 nan 8.230 nan 0.000 0.566 657 I N 1.758 122.335 120.570 0.012 0.000 2.352 657 I HA 0.148 4.436 4.170 0.197 0.000 0.290 657 I C 0.411 176.555 176.117 0.044 0.000 1.036 657 I CA 0.243 61.559 61.300 0.028 0.000 1.336 657 I CB 0.470 38.482 38.000 0.020 0.000 1.407 657 I HN 0.243 nan 8.210 nan 0.000 0.497 658 E N 4.680 124.915 120.200 0.058 0.000 2.354 658 E HA -0.000 4.468 4.350 0.197 0.000 0.269 658 E C 0.638 177.295 176.600 0.094 0.000 1.036 658 E CA -0.342 56.098 56.400 0.066 0.000 0.876 658 E CB 0.719 30.458 29.700 0.064 0.000 1.009 658 E HN 0.455 nan 8.360 nan 0.000 0.416 659 N N 1.260 120.026 118.700 0.110 0.000 2.609 659 N HA -0.074 4.784 4.740 0.197 0.000 0.190 659 N C -1.144 174.472 175.510 0.177 0.000 1.157 659 N CA 0.593 53.745 53.050 0.170 0.000 0.918 659 N CB 0.083 38.648 38.487 0.131 0.000 0.978 659 N HN 0.413 nan 8.380 nan 0.000 0.448 660 S N -2.902 112.861 115.700 0.105 0.000 2.567 660 S HA 0.362 4.951 4.470 0.197 0.000 0.270 660 S C -0.793 173.802 174.600 -0.007 0.000 1.152 660 S CA -1.045 57.197 58.200 0.069 0.000 0.835 660 S CB 0.899 64.122 63.200 0.038 0.000 1.115 660 S HN -0.199 nan 8.310 nan 0.000 0.459 661 V N 1.913 121.777 119.914 -0.083 0.000 2.715 661 V HA 0.455 4.694 4.120 0.197 0.000 0.299 661 V C 0.978 177.016 176.094 -0.095 0.000 1.054 661 V CA 0.245 62.404 62.300 -0.235 0.000 1.077 661 V CB 1.223 32.842 31.823 -0.340 0.000 0.972 661 V HN 1.033 nan 8.190 nan 0.000 0.484 662 T N 0.000 114.523 114.554 -0.052 0.000 3.816 662 T HA 0.000 4.468 4.350 0.197 0.000 0.228 662 T CA 0.000 62.117 62.100 0.028 0.000 1.349 662 T CB 0.000 68.909 68.868 0.069 0.000 0.612 662 T HN 0.000 nan 8.240 nan 0.000 0.658