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_B DATA FIRST_RESID 176 DATA SEQUENCE WTLKAGALEM ALKRVYTLLS SWNCLEDFDQ IFWGQKSALA EKVRQCWQDD DATA SEQUENCE ELFSYQFLNG ANPMLLRRST SLPSRLVLPS GMEELRAQLE KELQNGSLFE DATA SEQUENCE ADFILLDGIP AXXXXXXXQY LAAPLVMLKM EPNGKLQPMV IQIQPPNPSS DATA SEQUENCE PTPTLFLPSD PPLAWLLAKS WVRNSDFQLH EIQYHLLNTH LVAEVIAVAT DATA SEQUENCE MRCLPGLHPI FKFLIPHIXX 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 HLSRXXXXMV 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 0.000 176.502 176.519 -0.028 0.000 1.175 176 W CA 0.000 57.332 57.345 -0.021 0.000 1.226 176 W CB 0.000 29.452 29.460 -0.013 0.000 1.126 177 T N -1.574 112.831 114.554 -0.248 0.000 0.541 177 T HA -0.182 4.166 4.350 -0.002 0.000 0.774 177 T C -0.482 174.079 174.700 -0.231 0.000 0.992 177 T CA 0.345 62.149 62.100 -0.493 0.000 4.077 177 T CB -1.297 67.028 68.868 -0.905 0.000 2.303 177 T HN 1.145 nan 8.240 nan 0.000 0.398 178 L N 0.707 121.807 121.223 -0.206 0.000 2.851 178 L HA 0.292 4.631 4.340 -0.002 0.000 0.237 178 L C 1.438 178.229 176.870 -0.132 0.000 1.257 178 L CA -0.623 54.139 54.840 -0.131 0.000 1.061 178 L CB -0.407 41.591 42.059 -0.102 0.000 1.372 178 L HN 0.520 nan 8.230 nan 0.000 0.493 179 K N 0.069 120.370 120.400 -0.164 0.000 2.187 179 K HA 0.205 4.524 4.320 -0.002 0.000 0.247 179 K C 1.393 177.936 176.600 -0.095 0.000 1.019 179 K CA 0.329 56.536 56.287 -0.133 0.000 0.893 179 K CB 0.905 33.312 32.500 -0.155 0.000 1.025 179 K HN 0.117 nan 8.250 nan 0.000 0.500 180 A N 1.152 123.926 122.820 -0.076 0.000 1.858 180 A HA 0.012 4.330 4.320 -0.002 0.000 0.216 180 A C 1.338 178.890 177.584 -0.053 0.000 1.190 180 A CA 2.154 54.157 52.037 -0.057 0.000 0.617 180 A CB -1.139 17.834 19.000 -0.045 0.000 0.827 180 A HN 0.997 nan 8.150 nan 0.000 0.443 181 G N -2.313 106.455 108.800 -0.054 0.000 2.936 181 G HA2 0.097 4.055 3.960 -0.002 0.000 0.237 181 G HA3 0.097 4.055 3.960 -0.002 0.000 0.237 181 G C 1.352 176.210 174.900 -0.069 0.000 1.403 181 G CA 1.285 46.345 45.100 -0.066 0.000 1.011 181 G HN 1.478 nan 8.290 nan 0.000 0.568 182 A N 0.107 122.875 122.820 -0.087 0.000 2.014 182 A HA 0.474 4.792 4.320 -0.002 0.000 0.218 182 A C 2.572 180.117 177.584 -0.064 0.000 1.163 182 A CA 1.986 53.977 52.037 -0.076 0.000 0.652 182 A CB -0.358 18.580 19.000 -0.104 0.000 0.808 182 A HN 0.854 nan 8.150 nan 0.000 0.449 183 L N -0.827 120.355 121.223 -0.068 0.000 2.141 183 L HA -0.168 4.170 4.340 -0.002 0.000 0.209 183 L C 2.564 179.390 176.870 -0.074 0.000 1.094 183 L CA 1.644 56.446 54.840 -0.064 0.000 0.763 183 L CB -0.378 41.647 42.059 -0.057 0.000 0.908 183 L HN 0.595 nan 8.230 nan 0.000 0.437 184 E N 0.177 120.335 120.200 -0.069 0.000 2.077 184 E HA -0.243 4.106 4.350 -0.002 0.000 0.193 184 E C 2.320 178.857 176.600 -0.105 0.000 0.989 184 E CA 1.185 57.537 56.400 -0.080 0.000 0.800 184 E CB 0.135 29.801 29.700 -0.057 0.000 0.746 184 E HN 0.305 nan 8.360 nan 0.000 0.452 185 M N 0.326 119.877 119.600 -0.082 0.000 2.175 185 M HA -0.052 4.427 4.480 -0.002 0.000 0.264 185 M C 2.420 178.659 176.300 -0.103 0.000 1.063 185 M CA 1.301 56.554 55.300 -0.079 0.000 1.119 185 M CB -1.092 31.480 32.600 -0.047 0.000 1.377 185 M HN 0.221 nan 8.290 nan 0.000 0.415 186 A N 0.641 123.402 122.820 -0.098 0.000 1.883 186 A HA -0.143 4.176 4.320 -0.002 0.000 0.217 186 A C 2.345 179.819 177.584 -0.183 0.000 1.186 186 A CA 1.439 53.412 52.037 -0.107 0.000 0.624 186 A CB -0.978 17.976 19.000 -0.076 0.000 0.822 186 A HN 0.457 nan 8.150 nan 0.000 0.444 187 L N -0.875 120.199 121.223 -0.248 0.000 2.093 187 L HA -0.175 4.164 4.340 -0.002 0.000 0.208 187 L C 2.619 179.068 176.870 -0.702 0.000 1.085 187 L CA 1.440 55.989 54.840 -0.485 0.000 0.755 187 L CB -0.314 41.459 42.059 -0.477 0.000 0.904 187 L HN 0.372 nan 8.230 nan 0.000 0.435 188 K N -0.295 119.865 120.400 -0.400 0.000 2.057 188 K HA -0.147 4.171 4.320 -0.002 0.000 0.207 188 K C 2.244 178.762 176.600 -0.135 0.000 1.049 188 K CA 1.192 57.338 56.287 -0.235 0.000 0.931 188 K CB -0.070 32.361 32.500 -0.116 0.000 0.714 188 K HN 0.293 nan 8.250 nan 0.000 0.440 189 R N 0.460 120.880 120.500 -0.134 0.000 2.092 189 R HA -0.060 4.279 4.340 -0.002 0.000 0.231 189 R C 2.352 178.586 176.300 -0.110 0.000 1.119 189 R CA 0.831 56.872 56.100 -0.099 0.000 0.970 189 R CB -0.439 29.810 30.300 -0.085 0.000 0.864 189 R HN -0.013 nan 8.270 nan 0.000 0.440 190 V N 0.634 120.462 119.914 -0.143 0.000 2.282 190 V HA -0.297 3.822 4.120 -0.002 0.000 0.249 190 V C 2.093 178.201 176.094 0.024 0.000 1.057 190 V CA 1.768 64.004 62.300 -0.107 0.000 1.032 190 V CB -0.589 31.159 31.823 -0.125 0.000 0.645 190 V HN 0.257 nan 8.190 nan 0.000 0.447 191 Y N 0.805 121.040 120.300 -0.108 0.000 2.224 191 Y HA -0.166 4.383 4.550 -0.002 0.000 0.289 191 Y C 2.804 178.619 175.900 -0.141 0.000 1.146 191 Y CA 1.411 59.447 58.100 -0.108 0.000 1.182 191 Y CB -1.637 36.771 38.460 -0.087 0.000 0.983 191 Y HN 0.306 nan 8.280 nan 0.000 0.524 192 T N 0.634 115.200 114.554 0.020 0.000 2.777 192 T HA -0.146 4.202 4.350 -0.002 0.000 0.266 192 T C 2.066 176.662 174.700 -0.173 0.000 1.040 192 T CA 1.183 63.245 62.100 -0.063 0.000 1.141 192 T CB -0.642 68.191 68.868 -0.059 0.000 0.868 192 T HN 0.159 nan 8.240 nan 0.000 0.444 193 L N 1.171 122.250 121.223 -0.239 0.000 2.046 193 L HA 0.052 4.391 4.340 -0.002 0.000 0.208 193 L C 2.092 178.494 176.870 -0.780 0.000 1.077 193 L CA 1.555 56.114 54.840 -0.467 0.000 0.747 193 L CB -0.959 40.840 42.059 -0.432 0.000 0.896 193 L HN 0.250 nan 8.230 nan 0.000 0.432 194 L N -1.229 119.692 121.223 -0.504 0.000 2.027 194 L HA -0.184 4.154 4.340 -0.002 0.000 0.206 194 L C 2.476 179.183 176.870 -0.272 0.000 1.074 194 L CA 1.456 56.053 54.840 -0.405 0.000 0.745 194 L CB -0.945 41.074 42.059 -0.066 0.000 0.898 194 L HN 0.245 nan 8.230 nan 0.000 0.433 195 S N 0.392 115.983 115.700 -0.182 0.000 2.392 195 S HA -0.211 4.257 4.470 -0.002 0.000 0.232 195 S C 2.008 176.539 174.600 -0.114 0.000 1.041 195 S CA 1.790 59.924 58.200 -0.111 0.000 1.026 195 S CB -0.409 62.738 63.200 -0.088 0.000 0.845 195 S HN 0.637 nan 8.310 nan 0.000 0.465 196 S N -0.370 115.194 115.700 -0.227 0.000 2.603 196 S HA -0.013 4.456 4.470 -0.002 0.000 0.229 196 S C 0.793 175.347 174.600 -0.078 0.000 0.972 196 S CA 0.206 58.300 58.200 -0.176 0.000 0.935 196 S CB -0.395 62.671 63.200 -0.225 0.000 0.769 196 S HN 0.658 nan 8.310 nan 0.000 0.536 197 W N 1.736 122.978 121.300 -0.095 0.000 3.278 197 W HA 0.462 5.121 4.660 -0.002 0.000 0.308 197 W C 0.547 177.063 176.519 -0.005 0.000 1.253 197 W CA -1.267 55.974 57.345 -0.174 0.000 1.759 197 W CB -1.202 27.956 29.460 -0.504 0.000 1.093 197 W HN 0.293 nan 8.180 nan 0.000 0.648 198 N N 1.796 120.600 118.700 0.174 0.000 3.245 198 N HA 0.186 4.924 4.740 -0.002 0.000 0.296 198 N C -0.484 175.096 175.510 0.116 0.000 1.254 198 N CA 0.307 53.442 53.050 0.142 0.000 1.190 198 N CB -0.361 38.171 38.487 0.074 0.000 1.460 198 N HN 0.046 nan 8.380 nan 0.000 0.538 199 C N -1.525 117.870 119.300 0.159 0.000 3.253 199 C HA 0.341 4.800 4.460 -0.002 0.000 0.362 199 C C 1.354 176.437 174.990 0.155 0.000 1.487 199 C CA -1.017 58.069 59.018 0.114 0.000 1.179 199 C CB 0.367 28.160 27.740 0.088 0.000 1.660 199 C HN 0.204 nan 8.230 nan 0.000 0.438 200 L N 0.848 122.115 121.223 0.074 0.000 2.610 200 L HA 0.112 4.451 4.340 -0.002 0.000 0.232 200 L C 1.423 178.388 176.870 0.158 0.000 1.149 200 L CA 0.785 55.663 54.840 0.064 0.000 0.872 200 L CB -0.718 41.245 42.059 -0.160 0.000 0.992 200 L HN 0.838 nan 8.230 nan 0.000 0.447 201 E N 1.947 122.244 120.200 0.162 0.000 2.820 201 E HA -0.204 4.144 4.350 -0.002 0.000 0.251 201 E C 0.010 176.707 176.600 0.162 0.000 0.944 201 E CA 0.265 56.772 56.400 0.179 0.000 0.955 201 E CB 0.214 30.062 29.700 0.246 0.000 0.904 201 E HN 0.269 nan 8.360 nan 0.000 0.513 202 D N 3.218 123.659 120.400 0.067 0.000 3.070 202 D HA -0.304 4.334 4.640 -0.002 0.000 0.220 202 D C 0.656 176.874 176.300 -0.138 0.000 1.176 202 D CA 1.015 54.941 54.000 -0.124 0.000 0.924 202 D CB -1.476 39.077 40.800 -0.413 0.000 1.124 202 D HN 0.581 nan 8.370 nan 0.000 0.411 203 F N 1.964 121.880 119.950 -0.057 0.000 2.079 203 F HA -0.335 4.190 4.527 -0.003 0.000 0.296 203 F C 2.102 177.971 175.800 0.116 0.000 1.084 203 F CA 2.780 60.843 58.000 0.105 0.000 1.236 203 F CB -0.302 38.748 39.000 0.083 0.000 0.984 203 F HN -0.022 nan 8.300 nan 0.000 0.488 204 D N -0.425 119.968 120.400 -0.012 0.000 2.133 204 D HA -0.234 4.405 4.640 -0.002 0.000 0.195 204 D C 2.065 178.293 176.300 -0.121 0.000 0.997 204 D CA 1.682 55.621 54.000 -0.101 0.000 0.840 204 D CB -0.258 40.490 40.800 -0.086 0.000 0.947 204 D HN 0.447 nan 8.370 nan 0.000 0.452 205 Q N -0.655 118.957 119.800 -0.314 0.000 2.030 205 Q HA 0.059 4.398 4.340 -0.002 0.000 0.204 205 Q C 1.825 177.607 176.000 -0.364 0.000 0.986 205 Q CA 1.900 57.475 55.803 -0.380 0.000 0.843 205 Q CB 0.262 28.637 28.738 -0.604 0.000 0.904 205 Q HN 0.564 nan 8.270 nan 0.000 0.420 206 I N -5.407 114.795 120.570 -0.614 0.000 2.223 206 I HA -0.330 3.838 4.170 -0.002 0.000 0.231 206 I C -0.646 174.849 176.117 -1.037 0.000 1.559 206 I CA 0.402 61.131 61.300 -0.952 0.000 1.926 206 I CB -0.608 36.517 38.000 -1.457 0.000 2.381 206 I HN 0.192 nan 8.210 nan 0.000 0.458 207 F N -0.896 118.868 119.950 -0.311 0.000 2.838 207 F HA 0.264 4.790 4.527 -0.003 0.000 0.329 207 F C 0.696 176.234 175.800 -0.436 0.000 1.116 207 F CA -0.208 57.582 58.000 -0.351 0.000 1.155 207 F CB 0.429 39.135 39.000 -0.490 0.000 1.106 207 F HN 0.248 nan 8.300 nan 0.000 0.538 208 W N 0.015 121.194 121.300 -0.202 0.000 4.168 208 W HA 0.431 5.089 4.660 -0.003 0.000 0.211 208 W C 1.798 178.257 176.519 -0.100 0.000 1.002 208 W CA 0.215 57.481 57.345 -0.132 0.000 1.903 208 W CB -0.894 28.487 29.460 -0.133 0.000 0.828 208 W HN -0.112 nan 8.180 nan 0.000 0.876 209 G N 1.118 109.981 108.800 0.105 0.000 2.683 209 G HA2 0.239 4.197 3.960 -0.002 0.000 0.260 209 G HA3 0.239 4.197 3.960 -0.002 0.000 0.260 209 G C -0.105 174.799 174.900 0.006 0.000 1.238 209 G CA -0.483 44.644 45.100 0.045 0.000 0.934 209 G HN 0.007 nan 8.290 nan 0.000 0.534 210 Q N -0.602 119.203 119.800 0.008 0.000 2.395 210 Q HA 0.083 4.421 4.340 -0.002 0.000 0.271 210 Q C 0.924 176.920 176.000 -0.007 0.000 1.026 210 Q CA -0.110 55.690 55.803 -0.006 0.000 0.900 210 Q CB 0.923 29.657 28.738 -0.007 0.000 1.266 210 Q HN 0.374 nan 8.270 nan 0.000 0.430 211 K N 0.430 120.819 120.400 -0.019 0.000 2.242 211 K HA 0.058 4.377 4.320 -0.002 0.000 0.200 211 K C 0.206 176.795 176.600 -0.019 0.000 1.050 211 K CA 0.578 56.857 56.287 -0.014 0.000 0.981 211 K CB 0.525 33.017 32.500 -0.015 0.000 0.795 211 K HN 0.696 nan 8.250 nan 0.000 0.477 212 S N -1.989 113.684 115.700 -0.044 0.000 3.084 212 S HA 0.021 4.490 4.470 -0.002 0.000 0.231 212 S C 0.310 174.845 174.600 -0.109 0.000 0.560 212 S CA 0.318 58.475 58.200 -0.072 0.000 1.049 212 S CB -0.774 62.381 63.200 -0.074 0.000 0.955 212 S HN 0.211 nan 8.310 nan 0.000 0.619 213 A N 3.507 126.249 122.820 -0.130 0.000 1.940 213 A HA 0.039 4.358 4.320 -0.002 0.000 0.219 213 A C 1.966 179.408 177.584 -0.236 0.000 1.176 213 A CA 1.963 53.898 52.037 -0.171 0.000 0.631 213 A CB -0.577 18.318 19.000 -0.175 0.000 0.814 213 A HN 1.392 nan 8.150 nan 0.000 0.446 214 L N -0.645 120.427 121.223 -0.251 0.000 2.072 214 L HA 0.082 4.421 4.340 -0.002 0.000 0.205 214 L C 2.739 179.434 176.870 -0.292 0.000 1.079 214 L CA 1.823 56.462 54.840 -0.335 0.000 0.752 214 L CB -0.733 41.129 42.059 -0.329 0.000 0.906 214 L HN 0.332 nan 8.230 nan 0.000 0.436 215 A N -0.831 121.863 122.820 -0.210 0.000 1.908 215 A HA -0.187 4.131 4.320 -0.002 0.000 0.218 215 A C 2.125 179.648 177.584 -0.103 0.000 1.181 215 A CA 1.727 53.691 52.037 -0.122 0.000 0.627 215 A CB -0.501 18.468 19.000 -0.052 0.000 0.818 215 A HN 0.500 nan 8.150 nan 0.000 0.445 216 E N 0.032 120.156 120.200 -0.127 0.000 2.152 216 E HA -0.124 4.224 4.350 -0.002 0.000 0.192 216 E C 1.897 178.399 176.600 -0.164 0.000 0.983 216 E CA 1.082 57.400 56.400 -0.136 0.000 0.818 216 E CB -0.227 29.400 29.700 -0.122 0.000 0.758 216 E HN 0.673 nan 8.360 nan 0.000 0.467 217 K N 0.405 120.691 120.400 -0.189 0.000 2.103 217 K HA -0.032 4.286 4.320 -0.002 0.000 0.204 217 K C 2.234 178.844 176.600 0.016 0.000 1.052 217 K CA 0.663 56.850 56.287 -0.167 0.000 0.945 217 K CB 0.027 32.265 32.500 -0.438 0.000 0.722 217 K HN -0.087 nan 8.250 nan 0.000 0.443 218 V N 1.584 121.501 119.914 0.006 0.000 2.287 218 V HA -0.290 3.828 4.120 -0.002 0.000 0.248 218 V C 2.421 178.482 176.094 -0.055 0.000 1.053 218 V CA 1.896 64.258 62.300 0.103 0.000 1.027 218 V CB -0.520 31.351 31.823 0.080 0.000 0.646 218 V HN 0.338 nan 8.190 nan 0.000 0.447 219 R N -0.137 120.153 120.500 -0.349 0.000 2.096 219 R HA -0.279 4.060 4.340 -0.002 0.000 0.240 219 R C 2.394 178.384 176.300 -0.518 0.000 1.139 219 R CA 2.379 57.879 56.100 -1.000 0.000 0.952 219 R CB -0.319 29.422 30.300 -0.931 0.000 0.854 219 R HN 0.608 nan 8.270 nan 0.000 0.436 220 Q N -0.816 118.837 119.800 -0.244 0.000 2.061 220 Q HA -0.178 4.161 4.340 -0.002 0.000 0.204 220 Q C 1.985 177.979 176.000 -0.011 0.000 0.984 220 Q CA 1.881 57.621 55.803 -0.104 0.000 0.846 220 Q CB 0.084 28.781 28.738 -0.068 0.000 0.902 220 Q HN 0.468 nan 8.270 nan 0.000 0.421 221 C N 0.221 119.563 119.300 0.069 0.000 3.038 221 C HA 0.090 4.549 4.460 -0.002 0.000 0.279 221 C C 2.024 177.078 174.990 0.107 0.000 1.276 221 C CA -1.197 57.880 59.018 0.099 0.000 1.697 221 C CB -1.128 26.740 27.740 0.212 0.000 2.032 221 C HN 0.742 nan 8.230 nan 0.000 0.636 222 W N 1.566 122.880 121.300 0.024 0.000 2.364 222 W HA -0.164 4.494 4.660 -0.003 0.000 0.281 222 W C 1.271 177.864 176.519 0.124 0.000 1.219 222 W CA 0.880 58.298 57.345 0.122 0.000 1.220 222 W CB -1.055 28.521 29.460 0.193 0.000 1.127 222 W HN 0.448 nan 8.180 nan 0.000 0.556 223 Q N 0.796 120.166 119.800 -0.717 0.000 2.432 223 Q HA -0.066 4.273 4.340 -0.002 0.000 0.205 223 Q C 0.024 175.867 176.000 -0.262 0.000 0.945 223 Q CA 0.714 56.093 55.803 -0.707 0.000 0.924 223 Q CB -0.157 28.098 28.738 -0.805 0.000 1.016 223 Q HN 0.232 nan 8.270 nan 0.000 0.503 224 D N 0.229 120.562 120.400 -0.112 0.000 2.312 224 D HA -0.029 4.609 4.640 -0.002 0.000 0.252 224 D C 0.206 176.548 176.300 0.069 0.000 1.150 224 D CA -0.201 53.791 54.000 -0.013 0.000 0.870 224 D CB 0.993 41.797 40.800 0.007 0.000 1.153 224 D HN -0.151 nan 8.370 nan 0.000 0.457 225 D N 2.856 123.323 120.400 0.111 0.000 2.182 225 D HA -0.162 4.477 4.640 -0.002 0.000 0.201 225 D C 1.383 177.847 176.300 0.274 0.000 0.986 225 D CA 0.919 55.049 54.000 0.216 0.000 0.847 225 D CB 0.179 41.142 40.800 0.271 0.000 0.942 225 D HN 0.565 nan 8.370 nan 0.000 0.467 226 E N 0.131 120.425 120.200 0.157 0.000 2.072 226 E HA -0.123 4.225 4.350 -0.002 0.000 0.191 226 E C 2.173 178.809 176.600 0.060 0.000 0.985 226 E CA 0.265 56.729 56.400 0.107 0.000 0.801 226 E CB -0.297 29.426 29.700 0.039 0.000 0.750 226 E HN 0.234 nan 8.360 nan 0.000 0.452 227 L N 0.623 121.846 121.223 0.000 0.000 2.093 227 L HA -0.095 4.243 4.340 -0.002 0.000 0.208 227 L C 2.218 179.137 176.870 0.081 0.000 1.085 227 L CA 1.235 56.034 54.840 -0.068 0.000 0.755 227 L CB -0.758 41.258 42.059 -0.071 0.000 0.904 227 L HN 0.045 nan 8.230 nan 0.000 0.435 228 F N -0.305 119.650 119.950 0.008 0.000 2.095 228 F HA -0.266 4.260 4.527 -0.003 0.000 0.298 228 F C 2.386 178.160 175.800 -0.043 0.000 1.104 228 F CA 2.083 60.071 58.000 -0.020 0.000 1.232 228 F CB -0.516 38.489 39.000 0.008 0.000 0.987 228 F HN 0.094 nan 8.300 nan 0.000 0.475 229 S N -0.538 115.259 115.700 0.163 0.000 2.355 229 S HA -0.238 4.230 4.470 -0.002 0.000 0.222 229 S C 1.757 176.376 174.600 0.031 0.000 1.031 229 S CA 1.204 59.506 58.200 0.169 0.000 0.993 229 S CB -1.032 62.337 63.200 0.282 0.000 0.859 229 S HN 0.657 nan 8.310 nan 0.000 0.453 230 Y N 2.418 122.633 120.300 -0.143 0.000 2.193 230 Y HA -0.258 4.291 4.550 -0.002 0.000 0.285 230 Y C 2.330 178.049 175.900 -0.301 0.000 1.166 230 Y CA 1.729 59.711 58.100 -0.197 0.000 1.181 230 Y CB -0.405 37.904 38.460 -0.252 0.000 0.976 230 Y HN 0.286 nan 8.280 nan 0.000 0.520 231 Q N -1.022 118.539 119.800 -0.399 0.000 2.170 231 Q HA -0.174 4.165 4.340 -0.002 0.000 0.203 231 Q C 1.897 177.529 176.000 -0.612 0.000 0.976 231 Q CA 1.508 56.884 55.803 -0.712 0.000 0.858 231 Q CB -0.329 27.894 28.738 -0.858 0.000 0.907 231 Q HN 0.504 nan 8.270 nan 0.000 0.433 232 F N 0.158 119.871 119.950 -0.395 0.000 2.202 232 F HA -0.204 4.321 4.527 -0.003 0.000 0.301 232 F C 1.807 177.410 175.800 -0.329 0.000 1.082 232 F CA 1.093 58.903 58.000 -0.318 0.000 1.313 232 F CB -0.145 38.699 39.000 -0.260 0.000 1.024 232 F HN 0.045 nan 8.300 nan 0.000 0.495 233 L N -1.352 119.734 121.223 -0.229 0.000 2.286 233 L HA 0.053 4.392 4.340 -0.002 0.000 0.203 233 L C 1.097 177.736 176.870 -0.385 0.000 1.068 233 L CA 0.750 55.419 54.840 -0.285 0.000 0.811 233 L CB -0.145 41.720 42.059 -0.323 0.000 0.989 233 L HN 0.002 nan 8.230 nan 0.000 0.467 234 N N -0.541 117.821 118.700 -0.564 0.000 2.240 234 N HA 0.167 4.905 4.740 -0.002 0.000 0.240 234 N C 0.453 175.929 175.510 -0.056 0.000 1.277 234 N CA 0.235 53.031 53.050 -0.423 0.000 0.873 234 N CB 1.339 39.431 38.487 -0.657 0.000 1.222 234 N HN 0.159 nan 8.380 nan 0.000 0.507 235 G N 0.154 108.710 108.800 -0.407 0.000 2.531 235 G HA2 0.481 4.439 3.960 -0.002 0.000 0.253 235 G HA3 0.481 4.439 3.960 -0.002 0.000 0.253 235 G C 0.990 175.642 174.900 -0.414 0.000 1.439 235 G CA 0.300 44.895 45.100 -0.841 0.000 1.056 235 G HN 0.082 nan 8.290 nan 0.000 0.555 236 A N -0.632 121.811 122.820 -0.628 0.000 1.930 236 A HA 0.032 4.351 4.320 -0.002 0.000 0.217 236 A C 1.414 178.726 177.584 -0.453 0.000 1.175 236 A CA 1.526 53.260 52.037 -0.506 0.000 0.627 236 A CB -0.299 18.267 19.000 -0.724 0.000 0.815 236 A HN 0.478 nan 8.150 nan 0.000 0.443 237 N N -0.165 118.308 118.700 -0.378 0.000 2.800 237 N HA 0.268 5.006 4.740 -0.002 0.000 0.240 237 N C -2.668 172.679 175.510 -0.270 0.000 1.096 237 N CA -2.157 50.781 53.050 -0.187 0.000 0.877 237 N CB 1.375 39.874 38.487 0.019 0.000 1.138 237 N HN 0.068 nan 8.380 nan 0.000 0.509 238 P HA 0.166 nan 4.420 nan 0.000 0.254 238 P C 0.160 177.214 177.300 -0.409 0.000 1.494 238 P CA 0.060 62.910 63.100 -0.416 0.000 0.961 238 P CB 0.271 31.592 31.700 -0.631 0.000 1.493 239 M N -1.525 117.792 119.600 -0.471 0.000 2.333 239 M HA 0.163 4.641 4.480 -0.002 0.000 0.257 239 M C 1.190 177.216 176.300 -0.458 0.000 1.078 239 M CA 0.026 54.990 55.300 -0.559 0.000 1.005 239 M CB -0.235 31.736 32.600 -1.049 0.000 1.444 239 M HN 0.015 nan 8.290 nan 0.000 0.496 240 L N 0.110 121.162 121.223 -0.285 0.000 2.433 240 L HA 0.340 4.678 4.340 -0.002 0.000 0.200 240 L C 0.583 177.377 176.870 -0.127 0.000 1.059 240 L CA 0.560 55.306 54.840 -0.155 0.000 0.835 240 L CB -0.198 41.793 42.059 -0.113 0.000 1.076 240 L HN 0.182 nan 8.230 nan 0.000 0.481 241 L N 1.769 122.931 121.223 -0.102 0.000 2.529 241 L HA 0.124 4.463 4.340 -0.002 0.000 0.287 241 L C 0.221 177.074 176.870 -0.029 0.000 1.241 241 L CA 0.875 55.649 54.840 -0.110 0.000 0.857 241 L CB 0.067 42.072 42.059 -0.091 0.000 1.113 241 L HN 0.522 nan 8.230 nan 0.000 0.504 242 R N 3.740 124.249 120.500 0.016 0.000 2.739 242 R HA 0.493 4.831 4.340 -0.002 0.000 0.271 242 R C -1.064 175.229 176.300 -0.011 0.000 1.010 242 R CA -1.107 55.010 56.100 0.029 0.000 0.897 242 R CB 0.833 31.105 30.300 -0.047 0.000 1.236 242 R HN 0.624 nan 8.270 nan 0.000 0.466 243 R N 1.870 122.243 120.500 -0.212 0.000 2.267 243 R HA 0.173 4.511 4.340 -0.002 0.000 0.319 243 R C -0.881 175.187 176.300 -0.387 0.000 1.067 243 R CA -0.075 55.593 56.100 -0.720 0.000 0.936 243 R CB 0.915 30.793 30.300 -0.704 0.000 1.006 243 R HN 0.739 nan 8.270 nan 0.000 0.452 244 S N 2.457 117.939 115.700 -0.364 0.000 2.562 244 S HA -0.002 4.466 4.470 -0.002 0.000 0.281 244 S C 1.382 175.880 174.600 -0.170 0.000 1.333 244 S CA -0.077 58.005 58.200 -0.197 0.000 1.052 244 S CB 1.442 64.555 63.200 -0.145 0.000 0.884 244 S HN 0.767 nan 8.310 nan 0.000 0.506 245 T N -1.427 113.058 114.554 -0.116 0.000 3.015 245 T HA 0.217 4.565 4.350 -0.002 0.000 0.250 245 T C 0.648 175.307 174.700 -0.068 0.000 1.057 245 T CA 0.323 62.368 62.100 -0.091 0.000 1.066 245 T CB -0.063 68.760 68.868 -0.075 0.000 0.959 245 T HN 0.653 nan 8.240 nan 0.000 0.488 246 S N 0.344 116.008 115.700 -0.060 0.000 2.607 246 S HA 0.657 5.126 4.470 -0.002 0.000 0.273 246 S C -0.907 173.670 174.600 -0.038 0.000 1.148 246 S CA -1.190 56.983 58.200 -0.043 0.000 0.833 246 S CB 0.960 64.141 63.200 -0.032 0.000 1.130 246 S HN 0.284 nan 8.310 nan 0.000 0.470 247 L N 1.790 122.998 121.223 -0.025 0.000 2.462 247 L HA 0.326 4.664 4.340 -0.002 0.000 0.272 247 L C -2.181 174.685 176.870 -0.007 0.000 1.166 247 L CA -1.471 53.361 54.840 -0.013 0.000 0.880 247 L CB -0.329 41.727 42.059 -0.006 0.000 1.142 247 L HN 0.509 nan 8.230 nan 0.000 0.473 248 P HA 0.049 nan 4.420 nan 0.000 0.267 248 P C 0.679 177.987 177.300 0.012 0.000 1.205 248 P CA -0.264 62.840 63.100 0.006 0.000 0.765 248 P CB 0.893 32.602 31.700 0.015 0.000 0.828 249 S N 4.434 120.140 115.700 0.010 0.000 2.387 249 S HA -0.300 4.168 4.470 -0.002 0.000 0.230 249 S C 1.659 176.271 174.600 0.019 0.000 1.035 249 S CA 1.363 59.570 58.200 0.012 0.000 1.014 249 S CB -0.870 62.335 63.200 0.010 0.000 0.836 249 S HN 0.615 nan 8.310 nan 0.000 0.466 250 R N 0.689 121.205 120.500 0.026 0.000 2.200 250 R HA 0.060 4.398 4.340 -0.002 0.000 0.234 250 R C 0.987 177.311 176.300 0.041 0.000 1.127 250 R CA 0.825 56.946 56.100 0.035 0.000 0.989 250 R CB -0.772 29.555 30.300 0.046 0.000 0.869 250 R HN 0.412 nan 8.270 nan 0.000 0.459 251 L N 2.828 124.075 121.223 0.040 0.000 2.376 251 L HA 0.165 4.504 4.340 -0.002 0.000 0.250 251 L C -0.949 175.941 176.870 0.033 0.000 1.335 251 L CA -0.270 54.597 54.840 0.045 0.000 1.214 251 L CB 0.597 42.684 42.059 0.046 0.000 1.395 251 L HN -0.035 nan 8.230 nan 0.000 0.424 252 V N 4.318 124.250 119.914 0.031 0.000 2.455 252 V HA 0.175 4.293 4.120 -0.002 0.000 0.273 252 V C 0.355 176.459 176.094 0.018 0.000 1.045 252 V CA -0.606 61.706 62.300 0.020 0.000 0.976 252 V CB 0.917 32.750 31.823 0.017 0.000 0.993 252 V HN 0.325 nan 8.190 nan 0.000 0.475 253 L N 9.075 130.305 121.223 0.011 0.000 2.290 253 L HA 0.466 4.805 4.340 -0.002 0.000 0.284 253 L C -1.480 175.388 176.870 -0.003 0.000 1.078 253 L CA -1.083 53.760 54.840 0.005 0.000 0.815 253 L CB 0.668 42.729 42.059 0.003 0.000 1.162 253 L HN 0.498 nan 8.230 nan 0.000 0.435 254 P HA 0.161 nan 4.420 nan 0.000 0.273 254 P C -0.434 176.857 177.300 -0.015 0.000 1.250 254 P CA -0.534 62.557 63.100 -0.014 0.000 0.793 254 P CB 0.478 32.163 31.700 -0.024 0.000 1.011 255 S N -0.897 114.794 115.700 -0.015 0.000 2.579 255 S HA 0.379 4.848 4.470 -0.002 0.000 0.275 255 S C 1.174 175.762 174.600 -0.019 0.000 1.345 255 S CA 0.819 59.010 58.200 -0.015 0.000 1.031 255 S CB -0.369 62.823 63.200 -0.013 0.000 0.892 255 S HN 0.956 nan 8.310 nan 0.000 0.529 256 G N 1.473 110.263 108.800 -0.018 0.000 2.246 256 G HA2 -0.218 3.740 3.960 -0.002 0.000 0.273 256 G HA3 -0.218 3.740 3.960 -0.002 0.000 0.273 256 G C 0.009 174.895 174.900 -0.023 0.000 1.055 256 G CA 0.189 45.277 45.100 -0.020 0.000 0.851 256 G HN 0.611 nan 8.290 nan 0.000 0.500 257 M N -0.853 118.735 119.600 -0.020 0.000 3.470 257 M HA 0.196 4.674 4.480 -0.002 0.000 0.454 257 M C 1.139 177.430 176.300 -0.016 0.000 1.631 257 M CA -0.176 55.111 55.300 -0.022 0.000 0.732 257 M CB 0.646 33.232 32.600 -0.023 0.000 1.454 257 M HN 0.208 nan 8.290 nan 0.000 0.521 258 E N 0.704 120.895 120.200 -0.015 0.000 2.338 258 E HA -0.145 4.203 4.350 -0.002 0.000 0.197 258 E C 1.824 178.417 176.600 -0.012 0.000 1.007 258 E CA 0.776 57.169 56.400 -0.011 0.000 0.849 258 E CB 0.335 30.028 29.700 -0.011 0.000 0.774 258 E HN 0.378 nan 8.360 nan 0.000 0.506 259 E N 0.399 120.590 120.200 -0.015 0.000 2.028 259 E HA -0.171 4.177 4.350 -0.002 0.000 0.191 259 E C 2.027 178.619 176.600 -0.014 0.000 0.988 259 E CA 0.686 57.076 56.400 -0.016 0.000 0.799 259 E CB -0.078 29.609 29.700 -0.022 0.000 0.755 259 E HN 0.206 nan 8.360 nan 0.000 0.447 260 L N 1.478 122.692 121.223 -0.015 0.000 2.046 260 L HA -0.144 4.194 4.340 -0.002 0.000 0.208 260 L C 2.419 179.288 176.870 -0.001 0.000 1.077 260 L CA 1.579 56.413 54.840 -0.008 0.000 0.747 260 L CB -0.481 41.573 42.059 -0.009 0.000 0.896 260 L HN -0.037 nan 8.230 nan 0.000 0.432 261 R N 0.129 120.627 120.500 -0.003 0.000 2.094 261 R HA -0.166 4.173 4.340 -0.002 0.000 0.239 261 R C 2.154 178.453 176.300 -0.002 0.000 1.137 261 R CA 1.835 57.934 56.100 -0.001 0.000 0.943 261 R CB -1.095 29.202 30.300 -0.004 0.000 0.850 261 R HN 0.552 nan 8.270 nan 0.000 0.433 262 A N 0.651 123.469 122.820 -0.004 0.000 1.933 262 A HA -0.190 4.129 4.320 -0.002 0.000 0.218 262 A C 2.194 179.777 177.584 -0.001 0.000 1.175 262 A CA 1.484 53.519 52.037 -0.003 0.000 0.628 262 A CB -0.382 18.615 19.000 -0.005 0.000 0.814 262 A HN 0.489 nan 8.150 nan 0.000 0.444 263 Q N -0.528 119.273 119.800 0.001 0.000 2.079 263 Q HA -0.043 4.295 4.340 -0.002 0.000 0.200 263 Q C 2.104 178.110 176.000 0.010 0.000 0.974 263 Q CA 1.250 57.056 55.803 0.006 0.000 0.840 263 Q CB -0.299 28.443 28.738 0.006 0.000 0.898 263 Q HN 0.671 nan 8.270 nan 0.000 0.430 264 L N 0.757 121.986 121.223 0.010 0.000 1.989 264 L HA -0.246 4.092 4.340 -0.002 0.000 0.211 264 L C 2.565 179.436 176.870 0.001 0.000 1.071 264 L CA 1.476 56.322 54.840 0.011 0.000 0.749 264 L CB -0.535 41.532 42.059 0.013 0.000 0.890 264 L HN 0.330 nan 8.230 nan 0.000 0.431 265 E N 0.534 120.733 120.200 -0.002 0.000 2.114 265 E HA -0.334 4.015 4.350 -0.002 0.000 0.199 265 E C 2.174 178.770 176.600 -0.007 0.000 1.008 265 E CA 1.961 58.357 56.400 -0.007 0.000 0.810 265 E CB 0.056 29.752 29.700 -0.006 0.000 0.739 265 E HN 0.344 nan 8.360 nan 0.000 0.456 266 K N 0.187 120.585 120.400 -0.002 0.000 1.973 266 K HA -0.165 4.153 4.320 -0.002 0.000 0.210 266 K C 2.120 178.720 176.600 -0.000 0.000 1.045 266 K CA 1.600 57.887 56.287 -0.001 0.000 0.937 266 K CB 0.005 32.507 32.500 0.004 0.000 0.721 266 K HN -0.018 nan 8.250 nan 0.000 0.438 267 E N 1.009 121.213 120.200 0.007 0.000 2.118 267 E HA -0.214 4.134 4.350 -0.002 0.000 0.195 267 E C 2.002 178.592 176.600 -0.017 0.000 0.992 267 E CA 0.843 57.250 56.400 0.011 0.000 0.804 267 E CB -0.423 29.297 29.700 0.033 0.000 0.741 267 E HN 0.281 nan 8.360 nan 0.000 0.458 268 L N 1.285 122.491 121.223 -0.028 0.000 1.994 268 L HA -0.213 4.125 4.340 -0.002 0.000 0.208 268 L C 2.378 179.220 176.870 -0.047 0.000 1.071 268 L CA 1.984 56.793 54.840 -0.051 0.000 0.745 268 L CB -0.838 41.196 42.059 -0.042 0.000 0.892 268 L HN 0.015 nan 8.230 nan 0.000 0.431 269 Q N -0.449 119.333 119.800 -0.030 0.000 2.291 269 Q HA -0.199 4.139 4.340 -0.002 0.000 0.206 269 Q C 1.963 177.948 176.000 -0.024 0.000 0.976 269 Q CA 1.626 57.413 55.803 -0.026 0.000 0.875 269 Q CB -0.447 28.281 28.738 -0.017 0.000 0.927 269 Q HN 0.694 nan 8.270 nan 0.000 0.450 270 N N -1.182 117.506 118.700 -0.020 0.000 2.467 270 N HA -0.041 4.698 4.740 -0.002 0.000 0.184 270 N C 0.457 175.954 175.510 -0.021 0.000 1.106 270 N CA 0.689 53.732 53.050 -0.012 0.000 0.892 270 N CB 0.117 38.606 38.487 0.003 0.000 0.969 270 N HN 0.394 nan 8.380 nan 0.000 0.454 271 G N 0.753 109.522 108.800 -0.051 0.000 2.168 271 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.257 271 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.257 271 G C 0.582 175.429 174.900 -0.087 0.000 0.997 271 G CA 0.832 45.880 45.100 -0.085 0.000 0.708 271 G HN 0.543 nan 8.290 nan 0.000 0.520 272 S N -1.595 114.084 115.700 -0.034 0.000 2.554 272 S HA 0.606 5.074 4.470 -0.002 0.000 0.226 272 S C 0.493 175.158 174.600 0.108 0.000 0.980 272 S CA 0.141 58.391 58.200 0.084 0.000 0.939 272 S CB 0.774 64.037 63.200 0.105 0.000 0.832 272 S HN 0.955 nan 8.310 nan 0.000 0.486 273 L N 1.738 122.899 121.223 -0.103 0.000 2.334 273 L HA 0.747 5.085 4.340 -0.002 0.000 0.277 273 L C -1.267 175.403 176.870 -0.334 0.000 1.075 273 L CA -0.505 54.296 54.840 -0.065 0.000 0.804 273 L CB 0.583 42.598 42.059 -0.073 0.000 1.174 273 L HN 0.209 nan 8.230 nan 0.000 0.438 274 F N 1.935 121.863 119.950 -0.036 0.000 2.603 274 F HA 0.617 5.143 4.527 -0.002 0.000 0.317 274 F C -0.461 175.282 175.800 -0.095 0.000 1.066 274 F CA -0.559 57.397 58.000 -0.074 0.000 0.941 274 F CB 1.994 40.938 39.000 -0.094 0.000 1.291 274 F HN 0.569 nan 8.300 nan 0.000 0.472 275 E N 0.786 121.009 120.200 0.039 0.000 2.331 275 E HA 0.797 5.146 4.350 -0.002 0.000 0.275 275 E C -1.929 174.569 176.600 -0.170 0.000 0.895 275 E CA -1.361 55.008 56.400 -0.052 0.000 0.753 275 E CB 2.200 31.877 29.700 -0.038 0.000 1.216 275 E HN 0.662 nan 8.360 nan 0.000 0.434 276 A N 2.997 125.672 122.820 -0.242 0.000 2.328 276 A HA 0.352 4.671 4.320 -0.002 0.000 0.318 276 A C -1.139 176.295 177.584 -0.252 0.000 1.347 276 A CA -0.735 51.093 52.037 -0.349 0.000 0.842 276 A CB 0.859 19.586 19.000 -0.454 0.000 1.148 276 A HN 0.604 nan 8.150 nan 0.000 0.499 277 D N 2.045 122.266 120.400 -0.299 0.000 2.233 277 D HA 0.478 5.116 4.640 -0.002 0.000 0.240 277 D C -0.845 175.291 176.300 -0.274 0.000 1.074 277 D CA -0.274 53.652 54.000 -0.124 0.000 0.838 277 D CB 0.524 41.297 40.800 -0.045 0.000 1.124 277 D HN 0.324 nan 8.370 nan 0.000 0.475 278 F N 4.023 124.036 119.950 0.106 0.000 2.975 278 F HA 0.246 4.771 4.527 -0.003 0.000 0.311 278 F C 1.575 177.430 175.800 0.092 0.000 1.239 278 F CA -0.529 57.541 58.000 0.118 0.000 1.282 278 F CB 0.042 39.130 39.000 0.147 0.000 1.071 278 F HN 0.330 nan 8.300 nan 0.000 0.516 279 I N 0.296 120.962 120.570 0.159 0.000 2.546 279 I HA -0.186 3.982 4.170 -0.002 0.000 0.255 279 I C 2.084 178.263 176.117 0.102 0.000 1.163 279 I CA 1.176 62.547 61.300 0.119 0.000 1.457 279 I CB -0.176 37.867 38.000 0.072 0.000 1.092 279 I HN 0.282 nan 8.210 nan 0.000 0.434 280 L N -0.179 121.100 121.223 0.094 0.000 2.187 280 L HA -0.162 4.177 4.340 -0.002 0.000 0.213 280 L C 2.072 178.992 176.870 0.083 0.000 1.100 280 L CA 1.675 56.557 54.840 0.069 0.000 0.765 280 L CB -0.421 41.665 42.059 0.046 0.000 0.904 280 L HN 0.230 nan 8.230 nan 0.000 0.437 281 L N -1.202 120.098 121.223 0.128 0.000 2.478 281 L HA -0.042 4.296 4.340 -0.002 0.000 0.223 281 L C 0.556 177.488 176.870 0.104 0.000 1.140 281 L CA -0.167 54.748 54.840 0.125 0.000 0.842 281 L CB -0.565 41.598 42.059 0.172 0.000 0.953 281 L HN 0.214 nan 8.230 nan 0.000 0.452 282 D N 0.145 120.603 120.400 0.096 0.000 2.443 282 D HA 0.214 4.853 4.640 -0.002 0.000 0.239 282 D C 1.282 177.620 176.300 0.064 0.000 1.136 282 D CA 1.225 55.272 54.000 0.079 0.000 0.879 282 D CB 0.977 41.819 40.800 0.071 0.000 1.195 282 D HN 0.214 nan 8.370 nan 0.000 0.443 283 G N 2.690 111.525 108.800 0.059 0.000 2.189 283 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.267 283 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.267 283 G C 0.556 175.488 174.900 0.054 0.000 0.975 283 G CA 0.322 45.453 45.100 0.051 0.000 0.644 283 G HN 0.543 nan 8.290 nan 0.000 0.537 284 I N 2.950 123.559 120.570 0.065 0.000 2.365 284 I HA 0.300 4.468 4.170 -0.002 0.000 0.291 284 I C -1.359 174.803 176.117 0.074 0.000 1.004 284 I CA -2.105 59.234 61.300 0.066 0.000 1.311 284 I CB 1.424 39.465 38.000 0.068 0.000 1.401 284 I HN -0.032 nan 8.210 nan 0.000 0.491 285 P HA 0.266 nan 4.420 nan 0.000 0.278 285 P C -0.570 176.767 177.300 0.061 0.000 1.238 285 P CA -0.387 62.747 63.100 0.056 0.000 0.794 285 P CB 1.209 32.933 31.700 0.040 0.000 0.955 295 Y N -0.030 120.340 120.300 0.116 0.000 2.358 295 Y HA 0.495 5.043 4.550 -0.003 0.000 0.324 295 Y C -0.533 175.543 175.900 0.292 0.000 1.123 295 Y CA -0.450 57.776 58.100 0.209 0.000 1.067 295 Y CB 1.704 40.349 38.460 0.309 0.000 1.230 295 Y HN 0.424 nan 8.280 nan 0.000 0.429 296 L N 2.983 124.430 121.223 0.373 0.000 2.375 296 L HA 0.946 5.284 4.340 -0.002 0.000 0.268 296 L C -0.115 176.944 176.870 0.316 0.000 1.058 296 L CA -0.702 54.337 54.840 0.333 0.000 0.803 296 L CB 1.606 43.786 42.059 0.201 0.000 1.212 296 L HN 0.789 nan 8.230 nan 0.000 0.451 297 A N 1.448 124.441 122.820 0.288 0.000 2.566 297 A HA 0.838 5.157 4.320 -0.002 0.000 0.292 297 A C -1.003 176.660 177.584 0.133 0.000 1.112 297 A CA -0.346 51.760 52.037 0.115 0.000 0.707 297 A CB 1.791 20.768 19.000 -0.038 0.000 1.302 297 A HN 0.687 nan 8.150 nan 0.000 0.409 298 A N 1.601 124.479 122.820 0.097 0.000 3.165 298 A HA 0.690 5.008 4.320 -0.002 0.000 0.331 298 A C -2.809 174.883 177.584 0.180 0.000 1.034 298 A CA -1.383 50.751 52.037 0.161 0.000 0.906 298 A CB -0.378 18.705 19.000 0.138 0.000 1.054 298 A HN 0.446 nan 8.150 nan 0.000 0.484 299 P HA 0.393 nan 4.420 nan 0.000 0.273 299 P C -0.538 176.980 177.300 0.364 0.000 1.250 299 P CA -0.330 62.879 63.100 0.181 0.000 0.793 299 P CB 0.775 32.513 31.700 0.064 0.000 1.011 300 L N 0.987 122.385 121.223 0.292 0.000 2.386 300 L HA 0.572 4.910 4.340 -0.002 0.000 0.271 300 L C -1.508 175.537 176.870 0.293 0.000 0.993 300 L CA -0.645 54.371 54.840 0.293 0.000 0.819 300 L CB 1.979 44.147 42.059 0.183 0.000 1.294 300 L HN 0.051 nan 8.230 nan 0.000 0.414 301 V N 5.109 125.201 119.914 0.296 0.000 2.487 301 V HA 0.594 4.712 4.120 -0.002 0.000 0.298 301 V C -0.261 175.930 176.094 0.161 0.000 1.028 301 V CA -0.651 61.819 62.300 0.285 0.000 0.860 301 V CB 1.620 33.667 31.823 0.373 0.000 0.991 301 V HN 0.712 nan 8.190 nan 0.000 0.427 302 M N 5.891 125.602 119.600 0.186 0.000 2.205 302 M HA 0.662 5.141 4.480 -0.002 0.000 0.344 302 M C -0.961 175.440 176.300 0.168 0.000 1.085 302 M CA -0.492 54.890 55.300 0.136 0.000 1.001 302 M CB 1.126 33.796 32.600 0.117 0.000 1.626 302 M HN 0.449 nan 8.290 nan 0.000 0.442 303 L N 3.212 124.525 121.223 0.150 0.000 2.354 303 L HA 0.668 5.006 4.340 -0.002 0.000 0.264 303 L C -0.116 176.877 176.870 0.205 0.000 1.008 303 L CA -0.605 54.337 54.840 0.171 0.000 0.819 303 L CB 2.021 44.145 42.059 0.107 0.000 1.339 303 L HN 0.617 nan 8.230 nan 0.000 0.420 304 K N 1.186 121.688 120.400 0.171 0.000 2.316 304 K HA 0.779 5.097 4.320 -0.002 0.000 0.251 304 K C -1.048 175.634 176.600 0.136 0.000 0.934 304 K CA -0.782 55.617 56.287 0.187 0.000 0.802 304 K CB 2.468 35.043 32.500 0.124 0.000 1.171 304 K HN 0.546 nan 8.250 nan 0.000 0.426 305 M N 3.214 122.920 119.600 0.176 0.000 2.113 305 M HA 0.182 4.660 4.480 -0.002 0.000 0.352 305 M C -0.667 175.681 176.300 0.081 0.000 1.170 305 M CA -0.116 55.230 55.300 0.075 0.000 1.053 305 M CB 1.038 33.684 32.600 0.076 0.000 1.601 305 M HN 0.597 nan 8.290 nan 0.000 0.459 306 E N 4.967 125.197 120.200 0.050 0.000 2.371 306 E HA 0.206 4.555 4.350 -0.002 0.000 0.257 306 E C -2.035 174.590 176.600 0.042 0.000 1.134 306 E CA -1.710 54.718 56.400 0.047 0.000 0.919 306 E CB -0.114 29.610 29.700 0.040 0.000 1.025 306 E HN 0.519 nan 8.360 nan 0.000 0.438 307 P HA -0.162 nan 4.420 nan 0.000 0.217 307 P C 0.477 177.795 177.300 0.030 0.000 1.148 307 P CA 1.257 64.377 63.100 0.033 0.000 0.834 307 P CB 0.141 31.858 31.700 0.029 0.000 0.783 308 N N -0.828 117.890 118.700 0.030 0.000 2.258 308 N HA -0.080 4.658 4.740 -0.002 0.000 0.187 308 N C 1.432 176.958 175.510 0.028 0.000 1.012 308 N CA 1.689 54.757 53.050 0.030 0.000 0.870 308 N CB -1.049 37.458 38.487 0.033 0.000 0.977 308 N HN 0.228 nan 8.380 nan 0.000 0.434 309 G N -0.998 107.815 108.800 0.022 0.000 2.143 309 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.248 309 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.248 309 G C -0.360 174.540 174.900 -0.001 0.000 0.991 309 G CA 0.021 45.125 45.100 0.007 0.000 0.689 309 G HN 0.184 nan 8.290 nan 0.000 0.522 310 K N -0.209 120.200 120.400 0.014 0.000 2.185 310 K HA 0.581 4.899 4.320 -0.002 0.000 0.269 310 K C -0.424 176.183 176.600 0.011 0.000 0.987 310 K CA -1.029 55.273 56.287 0.025 0.000 0.865 310 K CB 2.112 34.638 32.500 0.044 0.000 1.090 310 K HN 0.122 nan 8.250 nan 0.000 0.450 311 L N 3.102 124.325 121.223 0.000 0.000 2.264 311 L HA 0.243 4.582 4.340 -0.002 0.000 0.289 311 L C -0.420 176.497 176.870 0.078 0.000 1.044 311 L CA -0.122 54.706 54.840 -0.020 0.000 0.807 311 L CB 1.071 43.066 42.059 -0.106 0.000 1.192 311 L HN 0.518 nan 8.230 nan 0.000 0.425 312 Q N 7.094 126.955 119.800 0.101 0.000 2.342 312 Q HA 0.637 4.975 4.340 -0.002 0.000 0.267 312 Q C -2.668 173.448 176.000 0.194 0.000 1.038 312 Q CA -2.003 53.891 55.803 0.152 0.000 0.832 312 Q CB 2.398 31.200 28.738 0.108 0.000 1.323 312 Q HN 0.329 nan 8.270 nan 0.000 0.448 313 P HA 0.182 nan 4.420 nan 0.000 0.285 313 P C -0.446 176.984 177.300 0.217 0.000 1.259 313 P CA -0.104 63.201 63.100 0.343 0.000 0.794 313 P CB 1.174 33.225 31.700 0.585 0.000 0.940 314 M N 1.313 121.025 119.600 0.187 0.000 2.398 314 M HA 0.138 4.616 4.480 -0.002 0.000 0.261 314 M C 0.235 176.582 176.300 0.078 0.000 1.125 314 M CA 1.200 56.556 55.300 0.094 0.000 1.183 314 M CB 0.233 32.886 32.600 0.088 0.000 1.322 314 M HN 0.055 nan 8.290 nan 0.000 0.467 315 V N 0.531 120.561 119.914 0.194 0.000 3.000 315 V HA 0.418 4.537 4.120 -0.002 0.000 0.300 315 V C -1.349 174.965 176.094 0.368 0.000 1.251 315 V CA -0.848 61.590 62.300 0.230 0.000 0.972 315 V CB 3.032 34.942 31.823 0.145 0.000 1.065 315 V HN 0.129 nan 8.190 nan 0.000 0.431 316 I N 3.052 123.908 120.570 0.476 0.000 2.406 316 I HA 0.501 4.669 4.170 -0.002 0.000 0.290 316 I C -0.370 175.972 176.117 0.375 0.000 0.999 316 I CA -0.416 61.128 61.300 0.408 0.000 1.124 316 I CB 1.919 40.137 38.000 0.363 0.000 1.289 316 I HN 0.641 nan 8.210 nan 0.000 0.441 317 Q N 5.954 125.916 119.800 0.270 0.000 2.368 317 Q HA 0.415 4.754 4.340 -0.002 0.000 0.263 317 Q C 0.212 176.304 176.000 0.152 0.000 1.009 317 Q CA -0.395 55.548 55.803 0.233 0.000 0.818 317 Q CB 1.630 30.469 28.738 0.169 0.000 1.239 317 Q HN 0.742 nan 8.270 nan 0.000 0.464 318 I N 1.575 122.195 120.570 0.083 0.000 2.286 318 I HA -0.156 4.012 4.170 -0.002 0.000 0.245 318 I C 0.680 176.756 176.117 -0.068 0.000 1.104 318 I CA 0.994 62.243 61.300 -0.085 0.000 1.397 318 I CB 0.263 38.050 38.000 -0.355 0.000 1.072 318 I HN 0.549 nan 8.210 nan 0.000 0.417 319 Q N 0.889 120.672 119.800 -0.028 0.000 2.375 319 Q HA 0.404 4.743 4.340 -0.002 0.000 0.271 319 Q C -2.385 173.636 176.000 0.035 0.000 1.074 319 Q CA -2.053 53.743 55.803 -0.012 0.000 0.808 319 Q CB 1.902 30.607 28.738 -0.056 0.000 1.327 319 Q HN -0.056 nan 8.270 nan 0.000 0.441 320 P HA 0.185 nan 4.420 nan 0.000 0.270 320 P C -2.508 174.814 177.300 0.036 0.000 1.223 320 P CA -1.239 61.891 63.100 0.050 0.000 0.785 320 P CB -0.491 31.241 31.700 0.054 0.000 0.923 321 P HA 0.156 nan 4.420 nan 0.000 0.269 321 P C -0.547 176.766 177.300 0.022 0.000 1.209 321 P CA 0.288 63.403 63.100 0.026 0.000 0.776 321 P CB 0.121 31.836 31.700 0.025 0.000 0.876 322 N N 0.893 119.604 118.700 0.018 0.000 2.416 322 N HA 0.436 5.174 4.740 -0.002 0.000 0.276 322 N C -2.653 172.865 175.510 0.013 0.000 1.261 322 N CA -2.054 51.006 53.050 0.016 0.000 0.790 322 N CB 0.231 38.727 38.487 0.016 0.000 1.554 322 N HN -0.037 nan 8.380 nan 0.000 0.481 323 P HA -0.199 nan 4.420 nan 0.000 0.214 323 P C 0.974 178.279 177.300 0.008 0.000 1.163 323 P CA 2.000 65.106 63.100 0.010 0.000 0.889 323 P CB -0.030 31.676 31.700 0.010 0.000 0.790 324 S N -2.378 113.327 115.700 0.009 0.000 2.595 324 S HA 0.028 4.497 4.470 -0.002 0.000 0.235 324 S C 1.268 175.871 174.600 0.006 0.000 0.974 324 S CA 0.783 58.987 58.200 0.007 0.000 0.942 324 S CB -0.884 62.321 63.200 0.008 0.000 0.766 324 S HN 0.045 nan 8.310 nan 0.000 0.536 325 S N 1.502 117.206 115.700 0.007 0.000 2.949 325 S HA 0.361 4.829 4.470 -0.002 0.000 0.246 325 S C -2.414 172.190 174.600 0.006 0.000 0.899 325 S CA -0.620 57.583 58.200 0.005 0.000 1.091 325 S CB 0.673 63.876 63.200 0.005 0.000 1.199 325 S HN 0.404 nan 8.310 nan 0.000 0.507 326 P HA 0.216 nan 4.420 nan 0.000 0.257 326 P C 0.160 177.466 177.300 0.010 0.000 1.281 326 P CA 0.463 63.568 63.100 0.009 0.000 0.826 326 P CB 0.127 31.831 31.700 0.006 0.000 1.237 327 T N -0.404 114.155 114.554 0.008 0.000 3.365 327 T HA 0.386 4.735 4.350 -0.002 0.000 0.290 327 T C -3.072 171.632 174.700 0.007 0.000 0.941 327 T CA -1.509 60.596 62.100 0.008 0.000 1.522 327 T CB 0.230 69.099 68.868 0.002 0.000 0.865 327 T HN -0.206 nan 8.240 nan 0.000 0.572 328 P HA 0.325 nan 4.420 nan 0.000 0.273 328 P C -0.026 177.285 177.300 0.018 0.000 1.250 328 P CA -0.172 62.943 63.100 0.024 0.000 0.793 328 P CB 0.337 32.064 31.700 0.046 0.000 1.011 329 T N 1.353 115.912 114.554 0.007 0.000 2.902 329 T HA 0.171 4.520 4.350 -0.002 0.000 0.301 329 T C 0.163 174.841 174.700 -0.035 0.000 1.012 329 T CA 0.126 62.158 62.100 -0.113 0.000 1.151 329 T CB -0.377 68.300 68.868 -0.317 0.000 0.946 329 T HN 0.151 nan 8.240 nan 0.000 0.542 330 L N 4.364 125.529 121.223 -0.097 0.000 2.265 330 L HA 0.448 4.787 4.340 -0.002 0.000 0.289 330 L C -0.491 176.371 176.870 -0.014 0.000 1.033 330 L CA -0.752 54.118 54.840 0.049 0.000 0.814 330 L CB 0.344 42.423 42.059 0.033 0.000 1.203 330 L HN 0.534 nan 8.230 nan 0.000 0.423 331 F N 4.037 124.073 119.950 0.143 0.000 2.410 331 F HA 0.471 4.997 4.527 -0.003 0.000 0.348 331 F C 0.313 176.198 175.800 0.141 0.000 1.106 331 F CA -0.326 57.800 58.000 0.210 0.000 1.163 331 F CB 0.866 40.077 39.000 0.351 0.000 1.129 331 F HN 0.213 nan 8.300 nan 0.000 0.516 332 L N 5.257 126.469 121.223 -0.017 0.000 2.330 332 L HA 0.424 4.762 4.340 -0.002 0.000 0.271 332 L C -1.508 174.683 176.870 -1.133 0.000 1.013 332 L CA -2.042 52.529 54.840 -0.448 0.000 0.816 332 L CB 1.871 43.770 42.059 -0.267 0.000 1.287 332 L HN 0.294 nan 8.230 nan 0.000 0.435 333 P HA -0.167 nan 4.420 nan 0.000 0.220 333 P C 1.179 177.998 177.300 -0.801 0.000 1.144 333 P CA 1.191 63.283 63.100 -1.681 0.000 0.800 333 P CB 0.116 31.347 31.700 -0.782 0.000 0.772 334 S N -2.709 112.696 115.700 -0.491 0.000 2.562 334 S HA 0.009 4.478 4.470 -0.002 0.000 0.221 334 S C 0.756 175.250 174.600 -0.178 0.000 0.975 334 S CA -0.207 57.839 58.200 -0.257 0.000 0.918 334 S CB -0.728 62.362 63.200 -0.182 0.000 0.772 334 S HN 0.007 nan 8.310 nan 0.000 0.531 335 D N 3.315 123.603 120.400 -0.186 0.000 2.369 335 D HA 0.291 4.930 4.640 -0.002 0.000 0.241 335 D C -2.541 173.771 176.300 0.020 0.000 1.271 335 D CA -1.456 52.516 54.000 -0.047 0.000 0.942 335 D CB -0.269 40.557 40.800 0.043 0.000 1.129 335 D HN 0.077 nan 8.370 nan 0.000 0.476 336 P HA -0.037 nan 4.420 nan 0.000 0.257 336 P C -1.889 175.487 177.300 0.127 0.000 1.162 336 P CA -0.511 62.633 63.100 0.073 0.000 0.762 336 P CB 0.056 31.802 31.700 0.076 0.000 0.753 337 P HA -0.188 nan 4.420 nan 0.000 0.216 337 P C 1.312 178.702 177.300 0.150 0.000 1.154 337 P CA 1.462 64.643 63.100 0.135 0.000 0.865 337 P CB -0.126 31.618 31.700 0.074 0.000 0.789 338 L N -1.687 119.605 121.223 0.116 0.000 2.156 338 L HA -0.085 4.253 4.340 -0.002 0.000 0.208 338 L C 2.489 179.442 176.870 0.139 0.000 1.095 338 L CA 1.206 56.108 54.840 0.103 0.000 0.770 338 L CB -1.065 41.046 42.059 0.086 0.000 0.914 338 L HN -0.062 nan 8.230 nan 0.000 0.439 339 A N -0.181 122.757 122.820 0.198 0.000 1.877 339 A HA -0.282 4.037 4.320 -0.002 0.000 0.216 339 A C 2.189 179.979 177.584 0.343 0.000 1.186 339 A CA 1.529 53.742 52.037 0.293 0.000 0.620 339 A CB -1.093 18.116 19.000 0.350 0.000 0.822 339 A HN 0.690 nan 8.150 nan 0.000 0.443 340 W N 0.235 121.607 121.300 0.121 0.000 2.363 340 W HA -0.133 4.525 4.660 -0.003 0.000 0.296 340 W C 1.723 178.220 176.519 -0.037 0.000 1.212 340 W CA 1.399 58.777 57.345 0.055 0.000 1.260 340 W CB -0.020 29.449 29.460 0.016 0.000 1.131 340 W HN 0.321 nan 8.180 nan 0.000 0.530 341 L N 1.153 122.331 121.223 -0.074 0.000 2.072 341 L HA -0.187 4.151 4.340 -0.002 0.000 0.205 341 L C 2.362 179.147 176.870 -0.142 0.000 1.079 341 L CA 1.341 56.055 54.840 -0.210 0.000 0.752 341 L CB -1.173 40.826 42.059 -0.100 0.000 0.906 341 L HN 0.071 nan 8.230 nan 0.000 0.436 342 L N 0.732 121.934 121.223 -0.035 0.000 2.046 342 L HA -0.105 4.234 4.340 -0.002 0.000 0.208 342 L C 2.693 179.564 176.870 0.001 0.000 1.077 342 L CA 2.063 56.913 54.840 0.016 0.000 0.747 342 L CB -0.916 41.201 42.059 0.096 0.000 0.896 342 L HN 0.260 nan 8.230 nan 0.000 0.432 343 A N -0.563 122.153 122.820 -0.174 0.000 1.865 343 A HA -0.260 4.059 4.320 -0.002 0.000 0.217 343 A C 2.323 179.751 177.584 -0.261 0.000 1.191 343 A CA 2.080 53.922 52.037 -0.326 0.000 0.623 343 A CB -0.576 18.146 19.000 -0.464 0.000 0.826 343 A HN 0.487 nan 8.150 nan 0.000 0.444 344 K N -0.031 120.045 120.400 -0.542 0.000 2.103 344 K HA -0.112 4.206 4.320 -0.002 0.000 0.207 344 K C 2.288 178.839 176.600 -0.080 0.000 1.048 344 K CA 1.570 57.526 56.287 -0.552 0.000 0.930 344 K CB -0.228 31.642 32.500 -1.049 0.000 0.716 344 K HN 0.459 nan 8.250 nan 0.000 0.444 345 S N 0.138 115.788 115.700 -0.084 0.000 2.402 345 S HA -0.116 4.353 4.470 -0.002 0.000 0.229 345 S C 1.482 175.988 174.600 -0.157 0.000 1.021 345 S CA 0.870 59.030 58.200 -0.067 0.000 0.974 345 S CB -0.231 62.906 63.200 -0.105 0.000 0.800 345 S HN 0.393 nan 8.310 nan 0.000 0.484 346 W N 1.376 122.596 121.300 -0.133 0.000 2.388 346 W HA -0.056 4.603 4.660 -0.003 0.000 0.294 346 W C 2.225 178.634 176.519 -0.183 0.000 1.212 346 W CA 0.379 57.637 57.345 -0.146 0.000 1.271 346 W CB -0.653 28.703 29.460 -0.174 0.000 1.126 346 W HN 0.037 nan 8.180 nan 0.000 0.535 347 V N 0.666 120.614 119.914 0.056 0.000 2.343 347 V HA -0.294 3.824 4.120 -0.002 0.000 0.247 347 V C 2.517 178.505 176.094 -0.176 0.000 1.051 347 V CA 1.633 63.853 62.300 -0.134 0.000 1.036 347 V CB -0.668 31.273 31.823 0.196 0.000 0.654 347 V HN 0.087 nan 8.190 nan 0.000 0.451 348 R N 0.462 120.948 120.500 -0.024 0.000 2.073 348 R HA -0.154 4.184 4.340 -0.002 0.000 0.234 348 R C 2.166 178.420 176.300 -0.077 0.000 1.134 348 R CA 1.674 57.748 56.100 -0.043 0.000 0.952 348 R CB -1.677 28.629 30.300 0.010 0.000 0.850 348 R HN 0.675 nan 8.270 nan 0.000 0.433 349 N N 0.755 119.371 118.700 -0.140 0.000 2.104 349 N HA -0.142 4.596 4.740 -0.002 0.000 0.190 349 N C 1.287 176.799 175.510 0.002 0.000 1.024 349 N CA 1.879 54.844 53.050 -0.141 0.000 0.853 349 N CB 0.134 38.459 38.487 -0.270 0.000 1.008 349 N HN 0.083 nan 8.380 nan 0.000 0.424 350 S N 0.315 115.977 115.700 -0.062 0.000 2.382 350 S HA -0.138 4.331 4.470 -0.002 0.000 0.228 350 S C 1.446 176.129 174.600 0.139 0.000 1.027 350 S CA 1.220 59.389 58.200 -0.050 0.000 0.991 350 S CB -0.420 62.532 63.200 -0.413 0.000 0.823 350 S HN 0.454 nan 8.310 nan 0.000 0.469 351 D N 0.768 121.238 120.400 0.117 0.000 2.117 351 D HA -0.102 4.536 4.640 -0.002 0.000 0.197 351 D C 1.610 178.111 176.300 0.335 0.000 0.987 351 D CA 0.856 55.098 54.000 0.404 0.000 0.829 351 D CB -0.252 40.693 40.800 0.242 0.000 0.961 351 D HN 0.328 nan 8.370 nan 0.000 0.460 352 F N 0.809 120.799 119.950 0.066 0.000 2.095 352 F HA -0.227 4.298 4.527 -0.003 0.000 0.298 352 F C 2.248 178.129 175.800 0.135 0.000 1.104 352 F CA 1.332 59.347 58.000 0.025 0.000 1.232 352 F CB -0.162 38.731 39.000 -0.178 0.000 0.987 352 F HN -0.060 nan 8.300 nan 0.000 0.475 353 Q N 0.318 120.305 119.800 0.311 0.000 2.002 353 Q HA -0.202 4.136 4.340 -0.002 0.000 0.204 353 Q C 2.311 178.372 176.000 0.101 0.000 0.988 353 Q CA 1.611 57.519 55.803 0.175 0.000 0.843 353 Q CB -1.252 27.584 28.738 0.163 0.000 0.908 353 Q HN 0.380 nan 8.270 nan 0.000 0.420 354 L N 0.568 121.912 121.223 0.201 0.000 2.046 354 L HA -0.178 4.161 4.340 -0.002 0.000 0.208 354 L C 2.514 179.507 176.870 0.204 0.000 1.077 354 L CA 1.748 56.696 54.840 0.180 0.000 0.747 354 L CB -1.236 41.022 42.059 0.332 0.000 0.896 354 L HN 0.467 nan 8.230 nan 0.000 0.432 355 H N -0.152 119.050 119.070 0.219 0.000 2.290 355 H HA -0.158 4.396 4.556 -0.002 0.000 0.298 355 H C 1.851 177.270 175.328 0.151 0.000 1.087 355 H CA 1.977 58.167 56.048 0.237 0.000 1.291 355 H CB 0.429 30.284 29.762 0.154 0.000 1.369 355 H HN 0.376 nan 8.280 nan 0.000 0.492 356 E N 0.177 120.296 120.200 -0.136 0.000 2.076 356 E HA -0.083 4.265 4.350 -0.002 0.000 0.190 356 E C 2.544 179.097 176.600 -0.077 0.000 0.979 356 E CA 0.435 56.743 56.400 -0.154 0.000 0.807 356 E CB 0.274 29.860 29.700 -0.189 0.000 0.761 356 E HN 0.482 nan 8.360 nan 0.000 0.454 357 I N 1.030 121.551 120.570 -0.081 0.000 2.296 357 I HA -0.165 4.004 4.170 -0.002 0.000 0.242 357 I C 2.646 178.700 176.117 -0.106 0.000 1.087 357 I CA 1.016 62.265 61.300 -0.086 0.000 1.393 357 I CB -1.106 36.818 38.000 -0.127 0.000 1.093 357 I HN 0.126 nan 8.210 nan 0.000 0.421 358 Q N 0.391 120.083 119.800 -0.180 0.000 1.916 358 Q HA -0.208 4.131 4.340 -0.002 0.000 0.203 358 Q C 2.386 178.217 176.000 -0.282 0.000 0.983 358 Q CA 1.931 57.532 55.803 -0.337 0.000 0.846 358 Q CB -0.187 28.151 28.738 -0.666 0.000 0.909 358 Q HN 0.386 nan 8.270 nan 0.000 0.427 359 Y N -0.966 119.339 120.300 0.009 0.000 2.395 359 Y HA -0.060 4.489 4.550 -0.002 0.000 0.293 359 Y C 2.120 178.043 175.900 0.038 0.000 1.123 359 Y CA 1.307 59.419 58.100 0.021 0.000 1.227 359 Y CB -0.349 38.123 38.460 0.020 0.000 1.012 359 Y HN 0.392 nan 8.280 nan 0.000 0.552 360 H N -1.234 117.808 119.070 -0.046 0.000 2.283 360 H HA -0.060 4.494 4.556 -0.002 0.000 0.320 360 H C 2.054 177.471 175.328 0.148 0.000 1.074 360 H CA 0.757 56.792 56.048 -0.023 0.000 1.476 360 H CB -0.197 29.448 29.762 -0.195 0.000 1.465 360 H HN 0.183 nan 8.280 nan 0.000 0.573 361 L N 1.016 122.261 121.223 0.038 0.000 1.970 361 L HA -0.168 4.170 4.340 -0.002 0.000 0.212 361 L C 2.443 179.364 176.870 0.085 0.000 1.071 361 L CA 1.630 56.486 54.840 0.027 0.000 0.751 361 L CB -0.919 41.106 42.059 -0.056 0.000 0.889 361 L HN 0.423 nan 8.230 nan 0.000 0.432 362 L N -0.352 120.892 121.223 0.034 0.000 1.993 362 L HA -0.160 4.178 4.340 -0.002 0.000 0.206 362 L C 2.154 179.064 176.870 0.067 0.000 1.074 362 L CA 2.061 56.918 54.840 0.028 0.000 0.746 362 L CB -1.043 41.004 42.059 -0.020 0.000 0.896 362 L HN 0.411 nan 8.230 nan 0.000 0.435 363 N N -1.788 116.963 118.700 0.085 0.000 2.309 363 N HA -0.141 4.597 4.740 -0.002 0.000 0.182 363 N C 1.180 176.776 175.510 0.144 0.000 1.018 363 N CA 1.439 54.571 53.050 0.137 0.000 0.876 363 N CB 0.087 38.695 38.487 0.201 0.000 0.972 363 N HN 0.455 nan 8.380 nan 0.000 0.434 364 T N -0.354 114.279 114.554 0.131 0.000 3.115 364 T HA 0.050 4.399 4.350 -0.002 0.000 0.235 364 T C 1.532 176.220 174.700 -0.020 0.000 0.999 364 T CA 0.289 62.428 62.100 0.065 0.000 1.276 364 T CB -0.227 68.696 68.868 0.092 0.000 0.967 364 T HN 0.190 nan 8.240 nan 0.000 0.420 365 H N 1.361 120.486 119.070 0.093 0.000 2.293 365 H HA 0.076 4.631 4.556 -0.003 0.000 0.300 365 H C 2.342 177.686 175.328 0.027 0.000 1.082 365 H CA 1.162 57.227 56.048 0.028 0.000 1.308 365 H CB -0.449 29.298 29.762 -0.024 0.000 1.375 365 H HN 0.219 nan 8.280 nan 0.000 0.495 366 L N 0.148 121.453 121.223 0.136 0.000 2.156 366 L HA -0.096 4.242 4.340 -0.002 0.000 0.208 366 L C 2.673 179.590 176.870 0.079 0.000 1.095 366 L CA 0.438 55.331 54.840 0.089 0.000 0.770 366 L CB -0.300 41.790 42.059 0.051 0.000 0.914 366 L HN 0.042 nan 8.230 nan 0.000 0.439 367 V N 0.251 120.209 119.914 0.073 0.000 2.379 367 V HA -0.187 3.931 4.120 -0.002 0.000 0.245 367 V C 2.787 178.920 176.094 0.065 0.000 1.044 367 V CA 1.627 63.965 62.300 0.063 0.000 1.036 367 V CB -0.562 31.311 31.823 0.082 0.000 0.664 367 V HN 0.437 nan 8.190 nan 0.000 0.453 368 A N -0.189 122.667 122.820 0.060 0.000 1.940 368 A HA -0.308 4.010 4.320 -0.002 0.000 0.219 368 A C 2.222 179.839 177.584 0.055 0.000 1.176 368 A CA 2.254 54.319 52.037 0.046 0.000 0.631 368 A CB -0.487 18.520 19.000 0.011 0.000 0.814 368 A HN 0.669 nan 8.150 nan 0.000 0.446 369 E N -0.356 119.889 120.200 0.076 0.000 2.047 369 E HA -0.114 4.234 4.350 -0.002 0.000 0.191 369 E C 1.825 178.495 176.600 0.117 0.000 0.987 369 E CA 1.341 57.794 56.400 0.088 0.000 0.799 369 E CB -0.169 29.601 29.700 0.116 0.000 0.752 369 E HN 0.270 nan 8.360 nan 0.000 0.449 370 V N 1.176 121.188 119.914 0.163 0.000 2.287 370 V HA -0.290 3.828 4.120 -0.002 0.000 0.248 370 V C 2.375 178.543 176.094 0.123 0.000 1.053 370 V CA 1.927 64.371 62.300 0.240 0.000 1.027 370 V CB -0.443 31.477 31.823 0.161 0.000 0.646 370 V HN 0.357 nan 8.190 nan 0.000 0.447 371 I N 0.265 120.882 120.570 0.079 0.000 2.208 371 I HA -0.257 3.911 4.170 -0.002 0.000 0.245 371 I C 2.615 178.794 176.117 0.104 0.000 1.097 371 I CA 1.544 62.900 61.300 0.094 0.000 1.363 371 I CB -0.600 37.462 38.000 0.104 0.000 1.051 371 I HN 0.291 nan 8.210 nan 0.000 0.413 372 A N 0.475 123.318 122.820 0.037 0.000 1.841 372 A HA -0.141 4.178 4.320 -0.002 0.000 0.214 372 A C 2.434 179.970 177.584 -0.080 0.000 1.195 372 A CA 1.829 53.854 52.037 -0.020 0.000 0.611 372 A CB -1.077 17.902 19.000 -0.035 0.000 0.835 372 A HN 0.194 nan 8.150 nan 0.000 0.443 373 V N 0.191 119.993 119.914 -0.186 0.000 2.287 373 V HA -0.298 3.820 4.120 -0.002 0.000 0.248 373 V C 3.075 178.948 176.094 -0.368 0.000 1.053 373 V CA 2.113 64.154 62.300 -0.432 0.000 1.027 373 V CB -1.468 29.753 31.823 -1.003 0.000 0.646 373 V HN 0.636 nan 8.190 nan 0.000 0.447 374 A N -0.170 122.497 122.820 -0.255 0.000 1.892 374 A HA -0.288 4.031 4.320 -0.002 0.000 0.218 374 A C 2.408 180.151 177.584 0.266 0.000 1.188 374 A CA 2.806 54.830 52.037 -0.022 0.000 0.631 374 A CB -1.174 17.821 19.000 -0.009 0.000 0.822 374 A HN 0.514 nan 8.150 nan 0.000 0.447 375 T N 0.280 115.041 114.554 0.345 0.000 2.720 375 T HA -0.158 4.191 4.350 -0.002 0.000 0.268 375 T C 1.953 176.761 174.700 0.180 0.000 1.037 375 T CA 1.738 64.012 62.100 0.291 0.000 1.144 375 T CB -0.287 68.604 68.868 0.039 0.000 0.864 375 T HN 0.373 nan 8.240 nan 0.000 0.444 376 M N 0.818 120.481 119.600 0.105 0.000 2.229 376 M HA 0.020 4.498 4.480 -0.002 0.000 0.264 376 M C 2.230 178.591 176.300 0.102 0.000 1.063 376 M CA 1.439 56.836 55.300 0.162 0.000 1.114 376 M CB -0.898 31.730 32.600 0.045 0.000 1.387 376 M HN 0.247 nan 8.290 nan 0.000 0.420 377 R N -0.481 120.045 120.500 0.043 0.000 2.052 377 R HA -0.001 4.337 4.340 -0.002 0.000 0.224 377 R C 2.331 178.674 176.300 0.072 0.000 1.149 377 R CA 1.438 57.556 56.100 0.031 0.000 0.962 377 R CB -0.458 29.837 30.300 -0.007 0.000 0.856 377 R HN 0.344 nan 8.270 nan 0.000 0.433 378 C N 0.737 120.116 119.300 0.132 0.000 2.514 378 C HA 0.231 4.690 4.460 -0.002 0.000 0.271 378 C C 0.843 175.873 174.990 0.066 0.000 1.399 378 C CA -0.164 58.939 59.018 0.142 0.000 1.765 378 C CB -0.582 27.319 27.740 0.269 0.000 1.893 378 C HN 0.233 nan 8.230 nan 0.000 0.531 379 L N 1.430 122.675 121.223 0.038 0.000 2.319 379 L HA 0.385 4.724 4.340 -0.002 0.000 0.281 379 L C -2.578 174.263 176.870 -0.049 0.000 1.005 379 L CA -1.691 53.105 54.840 -0.074 0.000 0.828 379 L CB 1.262 43.181 42.059 -0.233 0.000 1.227 379 L HN -0.199 nan 8.230 nan 0.000 0.415 380 P HA 0.035 nan 4.420 nan 0.000 0.269 380 P C 0.978 177.934 177.300 -0.574 0.000 1.209 380 P CA -0.070 62.889 63.100 -0.236 0.000 0.776 380 P CB 0.932 32.569 31.700 -0.105 0.000 0.876 381 G N 2.056 110.339 108.800 -0.861 0.000 2.545 381 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.222 381 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.222 381 G C 1.090 175.590 174.900 -0.668 0.000 1.126 381 G CA 0.610 44.927 45.100 -1.306 0.000 0.754 381 G HN 0.477 nan 8.290 nan 0.000 0.583 382 L N -0.396 120.632 121.223 -0.325 0.000 2.558 382 L HA 0.173 4.512 4.340 -0.002 0.000 0.225 382 L C 1.138 177.970 176.870 -0.065 0.000 1.128 382 L CA -0.419 54.334 54.840 -0.144 0.000 0.868 382 L CB -0.234 41.769 42.059 -0.094 0.000 1.006 382 L HN 0.289 nan 8.230 nan 0.000 0.454 383 H N 2.265 121.250 119.070 -0.143 0.000 3.034 383 H HA -0.018 4.537 4.556 -0.002 0.000 0.324 383 H C -1.302 174.000 175.328 -0.043 0.000 1.015 383 H CA -0.929 55.076 56.048 -0.071 0.000 1.429 383 H CB 1.075 30.804 29.762 -0.055 0.000 1.429 383 H HN -0.114 nan 8.280 nan 0.000 0.585 384 P HA -0.209 nan 4.420 nan 0.000 0.217 384 P C 1.423 178.820 177.300 0.162 0.000 1.150 384 P CA 1.382 64.443 63.100 -0.065 0.000 0.832 384 P CB -0.052 31.256 31.700 -0.652 0.000 0.787 385 I N -4.389 116.335 120.570 0.256 0.000 3.111 385 I HA -0.001 4.167 4.170 -0.002 0.000 0.272 385 I C 2.142 178.269 176.117 0.017 0.000 1.268 385 I CA 0.787 62.150 61.300 0.104 0.000 1.467 385 I CB -1.082 36.864 38.000 -0.091 0.000 1.087 385 I HN -0.282 nan 8.210 nan 0.000 0.467 386 F N 2.098 121.984 119.950 -0.108 0.000 2.098 386 F HA -0.013 4.512 4.527 -0.003 0.000 0.294 386 F C 2.282 177.947 175.800 -0.224 0.000 1.107 386 F CA 1.674 59.559 58.000 -0.192 0.000 1.234 386 F CB -0.312 38.586 39.000 -0.170 0.000 1.002 386 F HN -0.075 nan 8.300 nan 0.000 0.472 387 K N -0.708 119.749 120.400 0.094 0.000 2.152 387 K HA -0.229 4.090 4.320 -0.002 0.000 0.206 387 K C 2.052 178.437 176.600 -0.359 0.000 1.048 387 K CA 1.807 57.894 56.287 -0.333 0.000 0.933 387 K CB -0.612 31.482 32.500 -0.678 0.000 0.721 387 K HN 0.344 nan 8.250 nan 0.000 0.447 388 F N 1.282 121.157 119.950 -0.125 0.000 2.163 388 F HA -0.082 4.444 4.527 -0.003 0.000 0.297 388 F C 1.644 177.412 175.800 -0.055 0.000 1.094 388 F CA 1.245 59.261 58.000 0.027 0.000 1.290 388 F CB 0.008 39.035 39.000 0.046 0.000 1.017 388 F HN -0.131 nan 8.300 nan 0.000 0.483 389 L N -0.786 120.345 121.223 -0.153 0.000 2.307 389 L HA -0.053 4.285 4.340 -0.002 0.000 0.211 389 L C 2.286 178.968 176.870 -0.313 0.000 1.099 389 L CA 0.152 54.891 54.840 -0.168 0.000 0.816 389 L CB -0.540 41.469 42.059 -0.084 0.000 0.952 389 L HN 0.154 nan 8.230 nan 0.000 0.455 390 I N 1.521 121.759 120.570 -0.554 0.000 2.194 390 I HA -0.170 3.999 4.170 -0.002 0.000 0.246 390 I C -0.613 175.202 176.117 -0.504 0.000 1.093 390 I CA 1.672 62.593 61.300 -0.631 0.000 1.355 390 I CB -1.061 36.486 38.000 -0.754 0.000 1.046 390 I HN 0.082 nan 8.210 nan 0.000 0.413 391 P HA -0.134 nan 4.420 nan 0.000 0.223 391 P C 0.825 177.774 177.300 -0.585 0.000 1.144 391 P CA 1.508 64.229 63.100 -0.632 0.000 0.783 391 P CB -0.246 30.859 31.700 -0.992 0.000 0.771 392 H N -1.607 117.334 119.070 -0.215 0.000 2.520 392 H HA 0.286 4.841 4.556 -0.003 0.000 0.284 392 H C 1.144 176.407 175.328 -0.109 0.000 1.037 392 H CA 0.074 56.042 56.048 -0.132 0.000 1.168 392 H CB 0.379 30.062 29.762 -0.132 0.000 1.497 392 H HN 0.262 nan 8.280 nan 0.000 0.547 424 G N -0.075 108.848 108.800 0.205 0.000 3.364 424 G HA2 -0.313 3.645 3.960 -0.002 0.000 0.282 424 G HA3 -0.313 3.645 3.960 -0.002 0.000 0.282 424 G C 1.089 176.083 174.900 0.156 0.000 1.007 424 G CA 2.655 47.928 45.100 0.288 0.000 0.817 424 G HN 1.131 nan 8.290 nan 0.000 1.152 425 H N -4.228 114.871 119.070 0.049 0.000 1.795 425 H HA -0.108 4.447 4.556 -0.003 0.000 0.115 425 H C 2.152 177.488 175.328 0.014 0.000 1.277 425 H CA 0.590 56.672 56.048 0.057 0.000 0.415 425 H CB -0.706 29.118 29.762 0.104 0.000 0.314 425 H HN 0.200 nan 8.280 nan 0.000 0.206 426 V N 2.845 122.845 119.914 0.144 0.000 2.307 426 V HA -0.205 3.913 4.120 -0.002 0.000 0.245 426 V C 2.469 178.578 176.094 0.025 0.000 1.045 426 V CA 2.408 64.736 62.300 0.047 0.000 1.024 426 V CB -0.440 31.398 31.823 0.025 0.000 0.651 426 V HN 0.374 nan 8.190 nan 0.000 0.449 427 Q N -0.642 119.181 119.800 0.039 0.000 1.985 427 Q HA -0.258 4.080 4.340 -0.002 0.000 0.207 427 Q C 2.403 178.406 176.000 0.006 0.000 0.996 427 Q CA 2.125 57.942 55.803 0.023 0.000 0.851 427 Q CB -0.399 28.360 28.738 0.035 0.000 0.921 427 Q HN 0.521 nan 8.270 nan 0.000 0.418 428 L N 0.511 121.732 121.223 -0.002 0.000 1.997 428 L HA -0.259 4.079 4.340 -0.002 0.000 0.216 428 L C 2.473 179.315 176.870 -0.045 0.000 1.074 428 L CA 1.187 56.008 54.840 -0.032 0.000 0.763 428 L CB -0.329 41.683 42.059 -0.078 0.000 0.890 428 L HN 0.303 nan 8.230 nan 0.000 0.434 429 L N -0.101 121.095 121.223 -0.044 0.000 2.046 429 L HA -0.230 4.108 4.340 -0.002 0.000 0.208 429 L C 2.700 179.547 176.870 -0.039 0.000 1.077 429 L CA 1.705 56.517 54.840 -0.047 0.000 0.747 429 L CB -0.546 41.491 42.059 -0.036 0.000 0.896 429 L HN 0.145 nan 8.230 nan 0.000 0.432 430 R N -0.954 119.530 120.500 -0.027 0.000 2.066 430 R HA -0.116 4.222 4.340 -0.002 0.000 0.232 430 R C 2.369 178.656 176.300 -0.022 0.000 1.131 430 R CA 1.571 57.656 56.100 -0.026 0.000 0.955 430 R CB -0.314 29.974 30.300 -0.019 0.000 0.851 430 R HN 0.334 nan 8.270 nan 0.000 0.432 431 R N 0.380 120.870 120.500 -0.017 0.000 2.091 431 R HA -0.128 4.211 4.340 -0.002 0.000 0.238 431 R C 2.347 178.634 176.300 -0.022 0.000 1.136 431 R CA 1.587 57.680 56.100 -0.013 0.000 0.959 431 R CB -0.436 29.861 30.300 -0.005 0.000 0.856 431 R HN 0.225 nan 8.270 nan 0.000 0.437 432 A N 1.164 123.958 122.820 -0.042 0.000 1.851 432 A HA -0.180 4.139 4.320 -0.002 0.000 0.216 432 A C 2.404 179.968 177.584 -0.033 0.000 1.195 432 A CA 1.867 53.866 52.037 -0.064 0.000 0.622 432 A CB -1.084 17.851 19.000 -0.109 0.000 0.831 432 A HN 0.413 nan 8.150 nan 0.000 0.444 433 A N -0.255 122.547 122.820 -0.030 0.000 1.927 433 A HA 0.016 4.334 4.320 -0.002 0.000 0.220 433 A C 2.501 180.083 177.584 -0.002 0.000 1.185 433 A CA 2.635 54.662 52.037 -0.018 0.000 0.639 433 A CB -1.098 17.882 19.000 -0.033 0.000 0.820 433 A HN 1.231 nan 8.150 nan 0.000 0.451 434 A N -1.565 121.252 122.820 -0.005 0.000 1.930 434 A HA -0.147 4.172 4.320 -0.002 0.000 0.217 434 A C 2.104 179.703 177.584 0.026 0.000 1.175 434 A CA 1.961 54.002 52.037 0.006 0.000 0.627 434 A CB -0.392 18.608 19.000 -0.000 0.000 0.815 434 A HN 0.534 nan 8.150 nan 0.000 0.443 435 Q N -1.082 118.731 119.800 0.022 0.000 2.311 435 Q HA 0.090 4.428 4.340 -0.002 0.000 0.203 435 Q C 0.565 176.609 176.000 0.072 0.000 0.954 435 Q CA 0.051 55.875 55.803 0.035 0.000 0.885 435 Q CB -0.422 28.324 28.738 0.013 0.000 0.963 435 Q HN 0.514 nan 8.270 nan 0.000 0.471 436 L N 1.664 122.943 121.223 0.093 0.000 2.601 436 L HA 0.114 4.452 4.340 -0.002 0.000 0.277 436 L C -0.253 176.786 176.870 0.281 0.000 1.219 436 L CA 0.935 55.878 54.840 0.172 0.000 0.915 436 L CB 0.351 42.512 42.059 0.170 0.000 1.160 436 L HN 0.280 nan 8.230 nan 0.000 0.494 437 T N 1.658 116.357 114.554 0.242 0.000 2.916 437 T HA 0.258 4.606 4.350 -0.002 0.000 0.292 437 T C 0.659 175.275 174.700 -0.139 0.000 1.055 437 T CA -0.528 61.637 62.100 0.108 0.000 1.009 437 T CB 0.715 69.594 68.868 0.019 0.000 1.118 437 T HN 0.475 nan 8.240 nan 0.000 0.497 438 Y N 0.873 120.614 120.300 -0.932 0.000 2.145 438 Y HA -0.086 4.463 4.550 -0.002 0.000 0.286 438 Y C 2.787 178.473 175.900 -0.356 0.000 1.145 438 Y CA 0.962 58.421 58.100 -1.068 0.000 1.148 438 Y CB -0.933 36.906 38.460 -1.035 0.000 0.981 438 Y HN 0.943 nan 8.280 nan 0.000 0.507 439 C N 0.369 119.519 119.300 -0.250 0.000 2.385 439 C HA -0.240 4.218 4.460 -0.002 0.000 0.275 439 C C 3.095 177.962 174.990 -0.205 0.000 1.207 439 C CA 2.735 61.606 59.018 -0.244 0.000 1.760 439 C CB -1.697 25.956 27.740 -0.145 0.000 2.051 439 C HN 0.784 nan 8.230 nan 0.000 0.467 440 S N 0.311 115.953 115.700 -0.096 0.000 2.442 440 S HA -0.013 4.456 4.470 -0.002 0.000 0.236 440 S C 1.397 175.995 174.600 -0.003 0.000 1.007 440 S CA 1.530 59.718 58.200 -0.021 0.000 0.965 440 S CB -0.686 62.558 63.200 0.073 0.000 0.773 440 S HN 0.732 nan 8.310 nan 0.000 0.504 441 L N 0.787 122.005 121.223 -0.008 0.000 2.653 441 L HA 0.339 4.677 4.340 -0.002 0.000 0.231 441 L C -0.453 176.348 176.870 -0.115 0.000 1.153 441 L CA -0.470 54.402 54.840 0.053 0.000 0.933 441 L CB 0.154 42.336 42.059 0.205 0.000 1.175 441 L HN 0.353 nan 8.230 nan 0.000 0.473 442 C N 0.066 119.148 119.300 -0.363 0.000 2.437 442 C HA 0.288 4.747 4.460 -0.002 0.000 0.307 442 C C -1.010 173.425 174.990 -0.925 0.000 1.093 442 C CA -1.160 57.368 59.018 -0.817 0.000 1.463 442 C CB 1.115 28.355 27.740 -0.833 0.000 1.926 442 C HN 0.130 nan 8.230 nan 0.000 0.420 443 P HA -0.239 nan 4.420 nan 0.000 0.222 443 P C -1.190 175.679 177.300 -0.718 0.000 1.147 443 P CA 2.565 65.183 63.100 -0.802 0.000 0.958 443 P CB -0.804 30.353 31.700 -0.905 0.000 0.788 444 P HA -0.173 nan 4.420 nan 0.000 0.216 444 P C 1.078 178.147 177.300 -0.385 0.000 1.150 444 P CA 1.713 64.469 63.100 -0.574 0.000 0.837 444 P CB -0.376 30.983 31.700 -0.569 0.000 0.786 445 D N -0.208 119.939 120.400 -0.421 0.000 2.120 445 D HA -0.136 4.502 4.640 -0.002 0.000 0.202 445 D C 1.773 177.935 176.300 -0.229 0.000 0.972 445 D CA 1.122 54.958 54.000 -0.273 0.000 0.837 445 D CB -0.644 39.993 40.800 -0.271 0.000 0.989 445 D HN 0.160 nan 8.370 nan 0.000 0.469 446 D N 1.028 121.269 120.400 -0.265 0.000 2.078 446 D HA -0.114 4.524 4.640 -0.002 0.000 0.193 446 D C 2.347 178.565 176.300 -0.136 0.000 0.990 446 D CA 0.854 54.749 54.000 -0.175 0.000 0.827 446 D CB -0.258 40.444 40.800 -0.163 0.000 0.975 446 D HN 0.072 nan 8.370 nan 0.000 0.451 447 L N 0.018 121.142 121.223 -0.165 0.000 2.083 447 L HA -0.111 4.228 4.340 -0.002 0.000 0.209 447 L C 2.624 179.434 176.870 -0.100 0.000 1.083 447 L CA 1.136 55.905 54.840 -0.118 0.000 0.752 447 L CB -0.545 41.422 42.059 -0.154 0.000 0.899 447 L HN 0.100 nan 8.230 nan 0.000 0.433 448 A N 0.402 123.147 122.820 -0.126 0.000 1.855 448 A HA -0.291 4.027 4.320 -0.002 0.000 0.215 448 A C 1.975 179.510 177.584 -0.083 0.000 1.191 448 A CA 1.983 53.961 52.037 -0.098 0.000 0.613 448 A CB -0.792 18.143 19.000 -0.109 0.000 0.829 448 A HN 0.485 nan 8.150 nan 0.000 0.442 449 D N -0.602 119.743 120.400 -0.092 0.000 2.116 449 D HA -0.209 4.430 4.640 -0.002 0.000 0.193 449 D C 1.974 178.236 176.300 -0.065 0.000 0.998 449 D CA 1.701 55.655 54.000 -0.076 0.000 0.836 449 D CB -0.180 40.573 40.800 -0.079 0.000 0.951 449 D HN 0.411 nan 8.370 nan 0.000 0.449 450 R N -1.018 119.447 120.500 -0.058 0.000 2.307 450 R HA 0.154 4.492 4.340 -0.002 0.000 0.199 450 R C 1.259 177.544 176.300 -0.026 0.000 1.000 450 R CA 0.637 56.713 56.100 -0.040 0.000 1.023 450 R CB 0.053 30.338 30.300 -0.025 0.000 0.908 450 R HN 0.357 nan 8.270 nan 0.000 0.473 451 G N 1.204 109.983 108.800 -0.036 0.000 2.212 451 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.255 451 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.255 451 G C 0.330 175.251 174.900 0.035 0.000 1.062 451 G CA -0.174 44.909 45.100 -0.028 0.000 0.815 451 G HN 0.302 nan 8.290 nan 0.000 0.497 452 L N -0.562 120.676 121.223 0.024 0.000 2.766 452 L HA 0.346 4.685 4.340 -0.002 0.000 0.242 452 L C 1.420 178.294 176.870 0.007 0.000 1.136 452 L CA -0.338 54.529 54.840 0.045 0.000 0.933 452 L CB 0.113 42.191 42.059 0.031 0.000 1.241 452 L HN 0.208 nan 8.230 nan 0.000 0.522 453 L N 1.337 122.550 121.223 -0.016 0.000 2.513 453 L HA 0.112 4.451 4.340 -0.002 0.000 0.272 453 L C 1.426 178.297 176.870 0.002 0.000 1.187 453 L CA 0.727 55.551 54.840 -0.027 0.000 0.895 453 L CB 0.046 42.080 42.059 -0.042 0.000 1.147 453 L HN 0.419 nan 8.230 nan 0.000 0.483 454 G N 3.341 112.148 108.800 0.011 0.000 2.155 454 G HA2 -0.296 3.662 3.960 -0.002 0.000 0.257 454 G HA3 -0.296 3.662 3.960 -0.002 0.000 0.257 454 G C 0.201 175.123 174.900 0.038 0.000 0.983 454 G CA -0.285 44.836 45.100 0.035 0.000 0.676 454 G HN 0.480 nan 8.290 nan 0.000 0.528 455 L N 1.115 122.358 121.223 0.033 0.000 2.477 455 L HA 0.157 4.496 4.340 -0.002 0.000 0.272 455 L C 0.232 177.109 176.870 0.011 0.000 1.157 455 L CA -1.258 53.599 54.840 0.028 0.000 0.889 455 L CB 0.760 42.831 42.059 0.021 0.000 1.158 455 L HN 0.009 nan 8.230 nan 0.000 0.473 456 P HA -0.171 nan 4.420 nan 0.000 0.216 456 P C 1.214 178.506 177.300 -0.013 0.000 1.153 456 P CA 1.474 64.575 63.100 0.002 0.000 0.858 456 P CB 0.212 31.917 31.700 0.009 0.000 0.789 457 G N -0.510 108.276 108.800 -0.024 0.000 2.777 457 G HA2 0.149 4.108 3.960 -0.002 0.000 0.211 457 G HA3 0.149 4.108 3.960 -0.002 0.000 0.211 457 G C 0.909 175.759 174.900 -0.082 0.000 1.149 457 G CA 0.360 45.441 45.100 -0.031 0.000 0.785 457 G HN 0.451 nan 8.290 nan 0.000 0.536 458 A N 0.965 123.735 122.820 -0.083 0.000 3.026 458 A HA 0.520 4.838 4.320 -0.002 0.000 0.272 458 A C 1.535 179.057 177.584 -0.104 0.000 1.782 458 A CA -0.311 51.661 52.037 -0.107 0.000 1.451 458 A CB -0.392 18.569 19.000 -0.064 0.000 1.081 458 A HN 0.298 nan 8.150 nan 0.000 0.611 459 L N 0.294 121.413 121.223 -0.172 0.000 2.046 459 L HA -0.204 4.135 4.340 -0.002 0.000 0.208 459 L C 2.396 179.101 176.870 -0.276 0.000 1.077 459 L CA 1.719 56.456 54.840 -0.172 0.000 0.747 459 L CB -0.702 41.271 42.059 -0.145 0.000 0.896 459 L HN 0.866 nan 8.230 nan 0.000 0.432 460 Y N 1.122 121.017 120.300 -0.674 0.000 2.128 460 Y HA -0.319 4.229 4.550 -0.003 0.000 0.284 460 Y C 2.490 178.316 175.900 -0.123 0.000 1.154 460 Y CA 1.343 59.141 58.100 -0.504 0.000 1.149 460 Y CB -0.458 37.736 38.460 -0.443 0.000 0.976 460 Y HN 0.088 nan 8.280 nan 0.000 0.505 461 A N -0.068 122.574 122.820 -0.296 0.000 1.859 461 A HA -0.330 3.988 4.320 -0.002 0.000 0.217 461 A C 2.165 179.619 177.584 -0.217 0.000 1.198 461 A CA 2.228 54.083 52.037 -0.303 0.000 0.629 461 A CB -1.667 17.271 19.000 -0.104 0.000 0.830 461 A HN 0.790 nan 8.150 nan 0.000 0.446 462 H N -0.290 118.682 119.070 -0.164 0.000 2.319 462 H HA -0.159 4.395 4.556 -0.002 0.000 0.297 462 H C 1.564 176.857 175.328 -0.059 0.000 1.097 462 H CA 2.255 58.251 56.048 -0.087 0.000 1.285 462 H CB -0.094 29.640 29.762 -0.046 0.000 1.368 462 H HN 0.444 nan 8.280 nan 0.000 0.495 463 D N -0.108 120.336 120.400 0.073 0.000 2.123 463 D HA -0.054 4.584 4.640 -0.002 0.000 0.200 463 D C 2.274 178.598 176.300 0.040 0.000 0.976 463 D CA 1.266 55.330 54.000 0.106 0.000 0.831 463 D CB -0.653 40.288 40.800 0.235 0.000 0.974 463 D HN 0.552 nan 8.370 nan 0.000 0.469 464 A N 1.050 123.802 122.820 -0.114 0.000 1.902 464 A HA -0.131 4.187 4.320 -0.002 0.000 0.217 464 A C 2.087 179.706 177.584 0.058 0.000 1.181 464 A CA 0.816 52.871 52.037 0.030 0.000 0.623 464 A CB -0.665 18.114 19.000 -0.369 0.000 0.818 464 A HN 0.226 nan 8.150 nan 0.000 0.443 465 L N -0.750 120.403 121.223 -0.117 0.000 2.093 465 L HA -0.109 4.229 4.340 -0.002 0.000 0.208 465 L C 2.518 179.401 176.870 0.022 0.000 1.085 465 L CA 1.662 56.443 54.840 -0.099 0.000 0.755 465 L CB -0.841 41.109 42.059 -0.181 0.000 0.904 465 L HN 0.357 nan 8.230 nan 0.000 0.435 466 R N -0.277 120.203 120.500 -0.033 0.000 2.066 466 R HA -0.109 4.230 4.340 -0.002 0.000 0.232 466 R C 2.279 178.667 176.300 0.147 0.000 1.131 466 R CA 0.980 57.089 56.100 0.015 0.000 0.955 466 R CB -0.805 29.465 30.300 -0.049 0.000 0.851 466 R HN 0.368 nan 8.270 nan 0.000 0.432 467 L N -0.265 121.090 121.223 0.219 0.000 2.042 467 L HA -0.213 4.126 4.340 -0.002 0.000 0.210 467 L C 2.527 179.644 176.870 0.412 0.000 1.076 467 L CA 1.333 56.363 54.840 0.316 0.000 0.749 467 L CB -0.588 41.684 42.059 0.356 0.000 0.893 467 L HN 0.369 nan 8.230 nan 0.000 0.432 468 W N 1.515 122.948 121.300 0.222 0.000 2.301 468 W HA -0.272 4.387 4.660 -0.003 0.000 0.325 468 W C 2.331 178.904 176.519 0.090 0.000 1.250 468 W CA 1.964 59.354 57.345 0.075 0.000 1.261 468 W CB -0.090 29.268 29.460 -0.170 0.000 1.157 468 W HN 0.201 nan 8.180 nan 0.000 0.473 469 E N 0.405 120.743 120.200 0.230 0.000 2.153 469 E HA -0.186 4.163 4.350 -0.002 0.000 0.194 469 E C 2.089 178.746 176.600 0.095 0.000 0.988 469 E CA 1.515 57.984 56.400 0.114 0.000 0.811 469 E CB -0.785 29.004 29.700 0.147 0.000 0.746 469 E HN 0.496 nan 8.360 nan 0.000 0.466 470 I N 0.721 121.389 120.570 0.164 0.000 2.179 470 I HA -0.270 3.898 4.170 -0.002 0.000 0.242 470 I C 2.417 178.736 176.117 0.337 0.000 1.088 470 I CA 1.043 62.489 61.300 0.244 0.000 1.357 470 I CB -0.254 37.892 38.000 0.244 0.000 1.051 470 I HN 0.029 nan 8.210 nan 0.000 0.409 471 I N 0.607 121.351 120.570 0.290 0.000 2.252 471 I HA -0.263 3.905 4.170 -0.002 0.000 0.245 471 I C 2.802 178.865 176.117 -0.091 0.000 1.102 471 I CA 1.223 62.613 61.300 0.150 0.000 1.385 471 I CB -0.453 37.629 38.000 0.136 0.000 1.064 471 I HN 0.174 nan 8.210 nan 0.000 0.414 472 A N 0.834 123.508 122.820 -0.244 0.000 1.892 472 A HA -0.299 4.020 4.320 -0.002 0.000 0.218 472 A C 2.423 179.934 177.584 -0.122 0.000 1.188 472 A CA 2.190 54.048 52.037 -0.298 0.000 0.631 472 A CB -0.734 18.058 19.000 -0.347 0.000 0.822 472 A HN 0.377 nan 8.150 nan 0.000 0.447 473 R N -2.117 118.374 120.500 -0.015 0.000 2.073 473 R HA -0.197 4.142 4.340 -0.002 0.000 0.234 473 R C 2.142 178.484 176.300 0.070 0.000 1.134 473 R CA 1.967 58.093 56.100 0.043 0.000 0.952 473 R CB -0.548 29.812 30.300 0.100 0.000 0.850 473 R HN 0.611 nan 8.270 nan 0.000 0.433 474 Y N 0.915 121.175 120.300 -0.066 0.000 2.145 474 Y HA -0.197 4.352 4.550 -0.002 0.000 0.286 474 Y C 1.946 177.769 175.900 -0.129 0.000 1.145 474 Y CA 1.511 59.531 58.100 -0.132 0.000 1.148 474 Y CB -0.702 37.445 38.460 -0.522 0.000 0.981 474 Y HN -0.123 nan 8.280 nan 0.000 0.507 475 V N 2.020 121.714 119.914 -0.366 0.000 2.219 475 V HA -0.386 3.732 4.120 -0.002 0.000 0.248 475 V C 2.523 178.378 176.094 -0.398 0.000 1.053 475 V CA 2.643 64.624 62.300 -0.533 0.000 1.009 475 V CB -1.112 30.489 31.823 -0.370 0.000 0.636 475 V HN 0.663 nan 8.190 nan 0.000 0.445 476 E N 0.722 120.793 120.200 -0.215 0.000 2.204 476 E HA -0.149 4.200 4.350 -0.002 0.000 0.195 476 E C 2.183 178.748 176.600 -0.058 0.000 0.990 476 E CA 1.485 57.810 56.400 -0.124 0.000 0.821 476 E CB -0.651 29.002 29.700 -0.078 0.000 0.750 476 E HN 0.546 nan 8.360 nan 0.000 0.477 477 G N 1.758 110.526 108.800 -0.052 0.000 2.418 477 G HA2 -0.178 3.780 3.960 -0.002 0.000 0.217 477 G HA3 -0.178 3.780 3.960 -0.002 0.000 0.217 477 G C 1.596 176.479 174.900 -0.028 0.000 1.158 477 G CA 0.862 45.968 45.100 0.010 0.000 0.771 477 G HN 0.187 nan 8.290 nan 0.000 0.545 478 I N 1.409 121.894 120.570 -0.143 0.000 2.286 478 I HA -0.083 4.085 4.170 -0.002 0.000 0.245 478 I C 3.141 179.235 176.117 -0.039 0.000 1.104 478 I CA 1.172 62.382 61.300 -0.149 0.000 1.397 478 I CB -1.072 36.694 38.000 -0.390 0.000 1.072 478 I HN 0.213 nan 8.210 nan 0.000 0.417 479 V N -0.618 119.222 119.914 -0.122 0.000 2.548 479 V HA -0.242 3.877 4.120 -0.002 0.000 0.249 479 V C 2.572 178.761 176.094 0.159 0.000 1.055 479 V CA 1.940 64.258 62.300 0.031 0.000 1.065 479 V CB -1.165 30.603 31.823 -0.092 0.000 0.681 479 V HN 0.371 nan 8.190 nan 0.000 0.462 480 H N 0.272 119.334 119.070 -0.014 0.000 2.423 480 H HA 0.054 4.609 4.556 -0.003 0.000 0.297 480 H C 1.876 177.176 175.328 -0.046 0.000 1.075 480 H CA 2.144 58.185 56.048 -0.010 0.000 1.342 480 H CB -0.281 29.462 29.762 -0.031 0.000 1.395 480 H HN 0.463 nan 8.280 nan 0.000 0.530 481 L N -1.059 120.052 121.223 -0.188 0.000 1.976 481 L HA -0.187 4.152 4.340 -0.002 0.000 0.209 481 L C 2.091 178.688 176.870 -0.455 0.000 1.071 481 L CA 1.664 56.263 54.840 -0.401 0.000 0.746 481 L CB -0.527 41.249 42.059 -0.471 0.000 0.890 481 L HN 0.256 nan 8.230 nan 0.000 0.432 482 F N -1.802 118.017 119.950 -0.218 0.000 2.187 482 F HA -0.083 4.442 4.527 -0.002 0.000 0.295 482 F C 0.578 176.161 175.800 -0.361 0.000 1.091 482 F CA 0.394 58.221 58.000 -0.287 0.000 1.308 482 F CB -0.165 38.650 39.000 -0.308 0.000 1.030 482 F HN -0.090 nan 8.300 nan 0.000 0.487 483 Y N 1.090 121.414 120.300 0.040 0.000 2.417 483 Y HA 0.214 4.763 4.550 -0.002 0.000 0.336 483 Y C 1.236 177.138 175.900 0.003 0.000 0.961 483 Y CA -0.838 57.271 58.100 0.015 0.000 1.215 483 Y CB 0.686 39.160 38.460 0.024 0.000 1.120 483 Y HN -0.057 nan 8.280 nan 0.000 0.499 484 Q N 2.798 122.634 119.800 0.058 0.000 2.137 484 Q HA -0.009 4.329 4.340 -0.002 0.000 0.198 484 Q C 0.252 176.351 176.000 0.164 0.000 0.960 484 Q CA 1.026 56.839 55.803 0.017 0.000 0.847 484 Q CB 0.309 29.005 28.738 -0.069 0.000 0.915 484 Q HN 0.727 nan 8.270 nan 0.000 0.448 485 R N -0.632 119.955 120.500 0.144 0.000 2.771 485 R HA 0.338 4.676 4.340 -0.002 0.000 0.274 485 R C -0.246 176.127 176.300 0.122 0.000 0.987 485 R CA -0.684 55.489 56.100 0.121 0.000 0.908 485 R CB 0.729 31.079 30.300 0.082 0.000 1.213 485 R HN -0.319 nan 8.270 nan 0.000 0.468 486 D N 0.912 121.364 120.400 0.087 0.000 2.133 486 D HA -0.188 4.451 4.640 -0.002 0.000 0.195 486 D C 0.782 177.132 176.300 0.083 0.000 0.997 486 D CA 1.564 55.607 54.000 0.072 0.000 0.840 486 D CB -0.019 40.812 40.800 0.051 0.000 0.947 486 D HN 0.549 nan 8.370 nan 0.000 0.452 487 D N 0.387 120.835 120.400 0.079 0.000 2.133 487 D HA -0.146 4.493 4.640 -0.002 0.000 0.195 487 D C 2.162 178.527 176.300 0.109 0.000 0.997 487 D CA 0.475 54.523 54.000 0.079 0.000 0.840 487 D CB -0.135 40.702 40.800 0.061 0.000 0.947 487 D HN 0.221 nan 8.370 nan 0.000 0.452 488 I N 0.726 121.382 120.570 0.143 0.000 2.286 488 I HA -0.177 3.991 4.170 -0.002 0.000 0.248 488 I C 2.505 178.812 176.117 0.317 0.000 1.115 488 I CA 0.610 62.034 61.300 0.208 0.000 1.392 488 I CB -0.917 37.209 38.000 0.210 0.000 1.065 488 I HN -0.075 nan 8.210 nan 0.000 0.418 489 V N 1.558 121.618 119.914 0.243 0.000 2.270 489 V HA -0.257 3.862 4.120 -0.002 0.000 0.245 489 V C 2.496 178.661 176.094 0.119 0.000 1.043 489 V CA 1.629 63.965 62.300 0.061 0.000 1.014 489 V CB -0.740 31.027 31.823 -0.094 0.000 0.645 489 V HN 0.405 nan 8.190 nan 0.000 0.447 490 K N 0.698 121.164 120.400 0.109 0.000 2.103 490 K HA -0.118 4.201 4.320 -0.002 0.000 0.207 490 K C 1.745 178.408 176.600 0.104 0.000 1.048 490 K CA 1.608 57.953 56.287 0.097 0.000 0.930 490 K CB -0.492 32.050 32.500 0.070 0.000 0.716 490 K HN 0.548 nan 8.250 nan 0.000 0.444 491 G N 1.604 110.477 108.800 0.120 0.000 3.518 491 G HA2 -0.063 3.896 3.960 -0.002 0.000 0.273 491 G HA3 -0.063 3.896 3.960 -0.002 0.000 0.273 491 G C -0.674 174.311 174.900 0.143 0.000 1.199 491 G CA -0.276 44.891 45.100 0.112 0.000 0.899 491 G HN 0.067 nan 8.290 nan 0.000 0.533 492 D N 0.807 121.321 120.400 0.190 0.000 2.472 492 D HA 0.252 4.891 4.640 -0.002 0.000 0.234 492 D C -1.312 175.110 176.300 0.203 0.000 1.088 492 D CA -2.176 51.964 54.000 0.234 0.000 0.882 492 D CB 2.338 43.369 40.800 0.384 0.000 1.037 492 D HN 0.031 nan 8.370 nan 0.000 0.520 493 P HA -0.084 nan 4.420 nan 0.000 0.219 493 P C 0.912 178.296 177.300 0.140 0.000 1.150 493 P CA 0.825 63.999 63.100 0.125 0.000 0.814 493 P CB 0.727 32.483 31.700 0.093 0.000 0.787 494 E N -0.318 119.979 120.200 0.162 0.000 2.072 494 E HA -0.131 4.217 4.350 -0.002 0.000 0.191 494 E C 2.025 178.722 176.600 0.162 0.000 0.985 494 E CA 0.602 57.088 56.400 0.142 0.000 0.801 494 E CB -0.594 29.187 29.700 0.135 0.000 0.750 494 E HN 0.111 nan 8.360 nan 0.000 0.452 495 L N 1.049 122.400 121.223 0.214 0.000 2.201 495 L HA -0.169 4.169 4.340 -0.002 0.000 0.212 495 L C 2.030 179.156 176.870 0.427 0.000 1.105 495 L CA 1.437 56.457 54.840 0.300 0.000 0.775 495 L CB 0.004 42.248 42.059 0.309 0.000 0.913 495 L HN 0.014 nan 8.230 nan 0.000 0.440 496 Q N -0.401 119.555 119.800 0.260 0.000 2.062 496 Q HA -0.002 4.337 4.340 -0.002 0.000 0.196 496 Q C 2.386 178.433 176.000 0.079 0.000 0.967 496 Q CA 1.401 57.280 55.803 0.126 0.000 0.832 496 Q CB -0.745 28.037 28.738 0.073 0.000 0.899 496 Q HN 0.596 nan 8.270 nan 0.000 0.442 497 A N 0.774 123.664 122.820 0.116 0.000 1.903 497 A HA -0.233 4.085 4.320 -0.002 0.000 0.219 497 A C 1.892 179.563 177.584 0.145 0.000 1.191 497 A CA 1.848 53.949 52.037 0.107 0.000 0.638 497 A CB -1.303 17.768 19.000 0.120 0.000 0.823 497 A HN 0.572 nan 8.150 nan 0.000 0.451 498 W N -0.243 121.071 121.300 0.024 0.000 2.363 498 W HA -0.217 4.442 4.660 -0.001 0.000 0.296 498 W C 2.509 179.057 176.519 0.049 0.000 1.212 498 W CA 1.383 58.756 57.345 0.046 0.000 1.260 498 W CB -0.766 28.726 29.460 0.053 0.000 1.131 498 W HN 0.428 nan 8.180 nan 0.000 0.530 499 C N 1.473 120.725 119.300 -0.081 0.000 2.432 499 C HA -0.106 4.352 4.460 -0.002 0.000 0.277 499 C C 2.814 177.561 174.990 -0.405 0.000 1.249 499 C CA 1.610 60.339 59.018 -0.483 0.000 1.725 499 C CB -1.244 26.065 27.740 -0.719 0.000 2.028 499 C HN 0.367 nan 8.230 nan 0.000 0.477 500 R N 0.138 120.494 120.500 -0.239 0.000 2.115 500 R HA -0.103 4.236 4.340 -0.002 0.000 0.230 500 R C 2.130 178.356 176.300 -0.123 0.000 1.111 500 R CA 1.545 57.542 56.100 -0.172 0.000 0.976 500 R CB -0.391 29.847 30.300 -0.103 0.000 0.870 500 R HN 0.549 nan 8.270 nan 0.000 0.445 501 E N 1.004 121.149 120.200 -0.091 0.000 2.150 501 E HA -0.102 4.246 4.350 -0.002 0.000 0.193 501 E C 1.597 178.191 176.600 -0.011 0.000 0.985 501 E CA 1.047 57.449 56.400 0.003 0.000 0.814 501 E CB 0.028 29.762 29.700 0.057 0.000 0.752 501 E HN 0.262 nan 8.360 nan 0.000 0.466 502 I N -0.598 119.865 120.570 -0.178 0.000 2.185 502 I HA -0.205 3.963 4.170 -0.002 0.000 0.235 502 I C 2.179 178.184 176.117 -0.187 0.000 1.069 502 I CA 1.427 62.634 61.300 -0.155 0.000 1.354 502 I CB -0.644 37.235 38.000 -0.202 0.000 1.093 502 I HN 0.074 nan 8.210 nan 0.000 0.411 503 T N 0.279 114.695 114.554 -0.230 0.000 2.684 503 T HA -0.193 4.156 4.350 -0.002 0.000 0.267 503 T C 1.750 176.337 174.700 -0.187 0.000 1.036 503 T CA 1.657 63.610 62.100 -0.245 0.000 1.148 503 T CB -0.270 68.480 68.868 -0.196 0.000 0.863 503 T HN 0.370 nan 8.240 nan 0.000 0.436 504 E N -0.106 120.007 120.200 -0.146 0.000 2.057 504 E HA 0.026 4.375 4.350 -0.002 0.000 0.190 504 E C 2.437 178.969 176.600 -0.113 0.000 0.969 504 E CA 0.464 56.797 56.400 -0.112 0.000 0.812 504 E CB 0.021 29.667 29.700 -0.090 0.000 0.777 504 E HN 0.192 nan 8.360 nan 0.000 0.455 505 V N 0.774 120.631 119.914 -0.095 0.000 2.249 505 V HA -0.088 4.030 4.120 -0.002 0.000 0.239 505 V C 2.366 178.323 176.094 -0.227 0.000 1.038 505 V CA 1.947 64.172 62.300 -0.124 0.000 1.005 505 V CB -1.113 30.700 31.823 -0.017 0.000 0.646 505 V HN 0.406 nan 8.190 nan 0.000 0.455 506 G N -0.027 108.690 108.800 -0.138 0.000 2.440 506 G HA2 -0.191 3.767 3.960 -0.002 0.000 0.218 506 G HA3 -0.191 3.767 3.960 -0.002 0.000 0.218 506 G C 1.358 176.142 174.900 -0.192 0.000 1.154 506 G CA 0.907 45.917 45.100 -0.150 0.000 0.767 506 G HN 0.478 nan 8.290 nan 0.000 0.552 507 L N 0.092 121.195 121.223 -0.199 0.000 2.700 507 L HA 0.267 4.606 4.340 -0.002 0.000 0.234 507 L C 0.260 177.017 176.870 -0.189 0.000 1.156 507 L CA -0.748 53.952 54.840 -0.233 0.000 0.946 507 L CB 0.028 41.839 42.059 -0.414 0.000 1.216 507 L HN 0.153 nan 8.230 nan 0.000 0.493 508 C N 1.861 121.055 119.300 -0.176 0.000 3.348 508 C HA -0.154 4.305 4.460 -0.002 0.000 0.289 508 C C 0.926 175.857 174.990 -0.097 0.000 1.167 508 C CA -0.284 58.652 59.018 -0.136 0.000 2.406 508 C CB -2.214 25.453 27.740 -0.122 0.000 1.487 508 C HN 0.817 nan 8.230 nan 0.000 0.520 509 Q N -3.039 116.705 119.800 -0.093 0.000 2.463 509 Q HA -0.301 4.038 4.340 -0.002 0.000 0.299 509 Q C 1.046 177.030 176.000 -0.028 0.000 1.353 509 Q CA 1.277 57.045 55.803 -0.059 0.000 0.828 509 Q CB -1.810 26.902 28.738 -0.044 0.000 1.157 509 Q HN 1.517 nan 8.270 nan 0.000 0.436 510 A N 0.514 123.308 122.820 -0.043 0.000 2.206 510 A HA -0.145 4.174 4.320 -0.002 0.000 0.211 510 A C 2.127 179.832 177.584 0.202 0.000 1.158 510 A CA 1.006 53.081 52.037 0.062 0.000 0.761 510 A CB -0.038 18.876 19.000 -0.143 0.000 0.801 510 A HN 0.564 nan 8.150 nan 0.000 0.473 511 Q N 0.732 120.587 119.800 0.092 0.000 2.152 511 Q HA -0.265 4.074 4.340 -0.002 0.000 0.206 511 Q C 0.580 176.625 176.000 0.075 0.000 0.985 511 Q CA 2.001 57.851 55.803 0.078 0.000 0.863 511 Q CB -0.943 27.797 28.738 0.004 0.000 0.904 511 Q HN 0.572 nan 8.270 nan 0.000 0.422 512 D N 1.240 121.676 120.400 0.061 0.000 2.228 512 D HA -0.140 4.498 4.640 -0.002 0.000 0.203 512 D C 0.738 177.080 176.300 0.070 0.000 0.988 512 D CA 1.276 55.306 54.000 0.049 0.000 0.864 512 D CB -0.088 40.732 40.800 0.035 0.000 0.928 512 D HN 0.330 nan 8.370 nan 0.000 0.469 513 R N -1.027 119.550 120.500 0.127 0.000 2.767 513 R HA 0.414 4.752 4.340 -0.002 0.000 0.377 513 R C 0.715 177.063 176.300 0.080 0.000 1.151 513 R CA 0.239 56.416 56.100 0.129 0.000 1.046 513 R CB 0.784 31.198 30.300 0.191 0.000 1.404 513 R HN 0.150 nan 8.270 nan 0.000 0.580 514 G N 0.124 108.956 108.800 0.052 0.000 2.195 514 G HA2 -0.296 3.662 3.960 -0.002 0.000 0.246 514 G HA3 -0.296 3.662 3.960 -0.002 0.000 0.246 514 G C 0.066 174.943 174.900 -0.039 0.000 0.984 514 G CA -0.492 44.611 45.100 0.005 0.000 0.633 514 G HN 0.266 nan 8.290 nan 0.000 0.525 515 F N 3.064 123.016 119.950 0.004 0.000 2.429 515 F HA 0.481 5.006 4.527 -0.004 0.000 0.348 515 F C -1.176 174.485 175.800 -0.232 0.000 1.109 515 F CA -1.656 56.224 58.000 -0.200 0.000 1.232 515 F CB 1.021 39.944 39.000 -0.128 0.000 1.157 515 F HN -0.104 nan 8.300 nan 0.000 0.564 516 P HA 0.089 nan 4.420 nan 0.000 0.281 516 P C 0.166 177.254 177.300 -0.353 0.000 1.252 516 P CA -0.119 62.820 63.100 -0.267 0.000 0.778 516 P CB 1.673 33.149 31.700 -0.373 0.000 0.895 517 V N 1.552 121.296 119.914 -0.283 0.000 3.406 517 V HA 0.001 4.120 4.120 -0.002 0.000 0.263 517 V C 1.306 177.174 176.094 -0.376 0.000 1.172 517 V CA 1.453 63.584 62.300 -0.280 0.000 1.140 517 V CB -0.547 31.177 31.823 -0.164 0.000 0.784 517 V HN 0.822 nan 8.190 nan 0.000 0.467 518 S N -1.112 114.305 115.700 -0.471 0.000 2.688 518 S HA 0.737 5.206 4.470 -0.002 0.000 0.275 518 S C -1.381 172.789 174.600 -0.716 0.000 1.175 518 S CA -0.668 57.217 58.200 -0.526 0.000 0.818 518 S CB 1.853 64.917 63.200 -0.226 0.000 1.157 518 S HN -0.042 nan 8.310 nan 0.000 0.482 519 F N 1.373 121.274 119.950 -0.081 0.000 2.460 519 F HA 0.529 5.056 4.527 -0.001 0.000 0.341 519 F C 0.964 176.742 175.800 -0.038 0.000 1.130 519 F CA -0.682 57.278 58.000 -0.066 0.000 0.962 519 F CB 2.038 40.991 39.000 -0.078 0.000 1.171 519 F HN 0.434 nan 8.300 nan 0.000 0.436 520 Q N 1.099 120.973 119.800 0.123 0.000 2.319 520 Q HA 0.171 4.510 4.340 -0.002 0.000 0.202 520 Q C 0.122 176.167 176.000 0.074 0.000 0.896 520 Q CA 0.075 55.923 55.803 0.076 0.000 0.942 520 Q CB 0.524 29.287 28.738 0.041 0.000 1.083 520 Q HN 0.675 nan 8.270 nan 0.000 0.510 521 S N -2.489 113.264 115.700 0.088 0.000 2.587 521 S HA 0.303 4.771 4.470 -0.002 0.000 0.269 521 S C 0.414 175.026 174.600 0.020 0.000 1.154 521 S CA -0.698 57.533 58.200 0.052 0.000 0.824 521 S CB 1.242 64.470 63.200 0.046 0.000 1.118 521 S HN -0.059 nan 8.310 nan 0.000 0.462 522 Q N 1.200 120.997 119.800 -0.005 0.000 2.077 522 Q HA -0.133 4.206 4.340 -0.002 0.000 0.206 522 Q C 2.333 178.311 176.000 -0.036 0.000 0.989 522 Q CA 2.425 58.201 55.803 -0.045 0.000 0.853 522 Q CB -0.358 28.378 28.738 -0.003 0.000 0.907 522 Q HN 0.936 nan 8.270 nan 0.000 0.418 523 S N -0.224 115.479 115.700 0.004 0.000 2.402 523 S HA -0.233 4.236 4.470 -0.002 0.000 0.229 523 S C 1.937 176.595 174.600 0.097 0.000 1.021 523 S CA 1.162 59.381 58.200 0.033 0.000 0.974 523 S CB -0.211 63.005 63.200 0.028 0.000 0.800 523 S HN 0.361 nan 8.310 nan 0.000 0.484 524 Q N 0.257 120.123 119.800 0.110 0.000 2.030 524 Q HA -0.124 4.215 4.340 -0.002 0.000 0.204 524 Q C 2.215 178.373 176.000 0.264 0.000 0.986 524 Q CA 1.695 57.627 55.803 0.216 0.000 0.843 524 Q CB -0.320 28.552 28.738 0.223 0.000 0.904 524 Q HN 0.558 nan 8.270 nan 0.000 0.420 525 L N 0.344 121.577 121.223 0.018 0.000 2.042 525 L HA -0.207 4.132 4.340 -0.002 0.000 0.210 525 L C 2.290 179.091 176.870 -0.116 0.000 1.076 525 L CA 1.780 56.397 54.840 -0.371 0.000 0.749 525 L CB -0.882 40.799 42.059 -0.630 0.000 0.893 525 L HN 0.411 nan 8.230 nan 0.000 0.432 526 C N -0.948 118.314 119.300 -0.062 0.000 2.413 526 C HA -0.221 4.238 4.460 -0.002 0.000 0.276 526 C C 2.660 177.683 174.990 0.055 0.000 1.236 526 C CA 1.107 60.093 59.018 -0.054 0.000 1.735 526 C CB -1.446 26.256 27.740 -0.063 0.000 2.031 526 C HN 0.741 nan 8.230 nan 0.000 0.474 527 H N -0.701 118.434 119.070 0.108 0.000 2.353 527 H HA -0.205 4.349 4.556 -0.003 0.000 0.298 527 H C 1.900 177.440 175.328 0.354 0.000 1.103 527 H CA 2.246 58.432 56.048 0.231 0.000 1.293 527 H CB -0.349 29.600 29.762 0.312 0.000 1.372 527 H HN 0.500 nan 8.280 nan 0.000 0.501 528 F N -0.023 120.150 119.950 0.371 0.000 2.128 528 F HA -0.071 4.454 4.527 -0.003 0.000 0.295 528 F C 2.083 178.040 175.800 0.262 0.000 1.100 528 F CA 0.997 59.256 58.000 0.431 0.000 1.260 528 F CB -0.252 39.041 39.000 0.488 0.000 1.009 528 F HN 0.104 nan 8.300 nan 0.000 0.476 529 L N -0.563 120.823 121.223 0.270 0.000 2.083 529 L HA -0.235 4.103 4.340 -0.002 0.000 0.209 529 L C 2.240 179.134 176.870 0.041 0.000 1.083 529 L CA 1.751 56.690 54.840 0.165 0.000 0.752 529 L CB -1.144 40.923 42.059 0.013 0.000 0.899 529 L HN 0.145 nan 8.230 nan 0.000 0.433 530 T N -0.416 114.058 114.554 -0.134 0.000 2.821 530 T HA -0.216 4.132 4.350 -0.002 0.000 0.267 530 T C 1.901 176.450 174.700 -0.252 0.000 1.046 530 T CA 1.210 63.082 62.100 -0.379 0.000 1.139 530 T CB -0.158 68.115 68.868 -0.992 0.000 0.871 530 T HN 0.237 nan 8.240 nan 0.000 0.454 531 M N 1.174 120.735 119.600 -0.064 0.000 2.117 531 M HA -0.099 4.379 4.480 -0.002 0.000 0.262 531 M C 2.188 178.576 176.300 0.146 0.000 1.065 531 M CA 1.566 56.988 55.300 0.202 0.000 1.114 531 M CB -1.305 31.415 32.600 0.200 0.000 1.361 531 M HN 0.339 nan 8.290 nan 0.000 0.408 532 C N -0.051 119.262 119.300 0.022 0.000 2.432 532 C HA -0.127 4.331 4.460 -0.002 0.000 0.277 532 C C 2.881 177.905 174.990 0.056 0.000 1.249 532 C CA 1.070 60.112 59.018 0.040 0.000 1.725 532 C CB -1.212 26.579 27.740 0.085 0.000 2.028 532 C HN 0.487 nan 8.230 nan 0.000 0.477 533 V N 0.036 119.962 119.914 0.020 0.000 2.358 533 V HA -0.211 3.908 4.120 -0.002 0.000 0.246 533 V C 2.075 178.178 176.094 0.016 0.000 1.047 533 V CA 2.182 64.415 62.300 -0.112 0.000 1.035 533 V CB -0.816 30.900 31.823 -0.177 0.000 0.658 533 V HN 0.515 nan 8.190 nan 0.000 0.452 534 F N 1.769 121.728 119.950 0.014 0.000 2.134 534 F HA -0.225 4.301 4.527 -0.003 0.000 0.299 534 F C 2.655 178.536 175.800 0.136 0.000 1.097 534 F CA 2.116 60.188 58.000 0.121 0.000 1.264 534 F CB -0.429 38.725 39.000 0.257 0.000 1.001 534 F HN 0.330 nan 8.300 nan 0.000 0.479 535 T N -2.953 111.810 114.554 0.348 0.000 2.770 535 T HA -0.194 4.155 4.350 -0.002 0.000 0.263 535 T C 2.107 176.878 174.700 0.117 0.000 1.039 535 T CA 1.392 63.648 62.100 0.261 0.000 1.142 535 T CB -1.534 67.482 68.868 0.248 0.000 0.868 535 T HN 0.341 nan 8.240 nan 0.000 0.435 536 C N 2.240 121.581 119.300 0.069 0.000 2.422 536 C HA 0.081 4.540 4.460 -0.002 0.000 0.286 536 C C 2.876 177.875 174.990 0.016 0.000 1.412 536 C CA 1.159 60.192 59.018 0.024 0.000 1.786 536 C CB -1.513 26.241 27.740 0.023 0.000 1.835 536 C HN 0.927 nan 8.230 nan 0.000 0.533 537 T N -2.213 112.336 114.554 -0.007 0.000 3.463 537 T HA 0.328 4.676 4.350 -0.002 0.000 0.203 537 T C 2.056 176.710 174.700 -0.077 0.000 0.955 537 T CA 0.789 62.885 62.100 -0.007 0.000 1.230 537 T CB -0.754 68.113 68.868 -0.001 0.000 1.392 537 T HN 0.172 nan 8.240 nan 0.000 0.361 538 A N 1.512 124.158 122.820 -0.290 0.000 1.873 538 A HA -0.191 4.127 4.320 -0.002 0.000 0.218 538 A C 2.475 179.855 177.584 -0.341 0.000 1.193 538 A CA 2.686 54.419 52.037 -0.507 0.000 0.629 538 A CB -1.358 16.819 19.000 -1.372 0.000 0.826 538 A HN 0.645 nan 8.150 nan 0.000 0.447 539 Q N -1.122 118.499 119.800 -0.298 0.000 2.123 539 Q HA -0.167 4.171 4.340 -0.002 0.000 0.199 539 Q C 1.950 177.999 176.000 0.081 0.000 0.966 539 Q CA 1.964 57.810 55.803 0.072 0.000 0.845 539 Q CB -0.542 28.375 28.738 0.298 0.000 0.907 539 Q HN 0.843 nan 8.270 nan 0.000 0.439 540 H N -0.712 118.348 119.070 -0.017 0.000 2.387 540 H HA -0.069 4.486 4.556 -0.003 0.000 0.299 540 H C 1.483 176.788 175.328 -0.040 0.000 1.090 540 H CA 1.524 57.554 56.048 -0.030 0.000 1.332 540 H CB 0.192 29.924 29.762 -0.050 0.000 1.386 540 H HN 0.384 nan 8.280 nan 0.000 0.516 541 A N 1.112 123.910 122.820 -0.037 0.000 1.873 541 A HA -0.032 4.287 4.320 -0.002 0.000 0.215 541 A C 2.712 180.257 177.584 -0.064 0.000 1.186 541 A CA 1.544 53.545 52.037 -0.060 0.000 0.616 541 A CB -1.030 17.984 19.000 0.024 0.000 0.823 541 A HN 0.536 nan 8.150 nan 0.000 0.442 542 A N -0.900 121.949 122.820 0.049 0.000 1.978 542 A HA -0.080 4.239 4.320 -0.002 0.000 0.220 542 A C 1.976 179.532 177.584 -0.047 0.000 1.170 542 A CA 1.849 53.982 52.037 0.160 0.000 0.636 542 A CB -0.397 18.826 19.000 0.371 0.000 0.810 542 A HN 0.484 nan 8.150 nan 0.000 0.448 543 I N -1.309 119.176 120.570 -0.142 0.000 3.645 543 I HA 0.086 4.255 4.170 -0.002 0.000 0.300 543 I C 1.565 177.495 176.117 -0.312 0.000 1.260 543 I CA 0.891 62.101 61.300 -0.149 0.000 1.365 543 I CB 0.089 38.022 38.000 -0.111 0.000 1.077 543 I HN 0.353 nan 8.210 nan 0.000 0.439 544 N N -0.643 117.741 118.700 -0.527 0.000 2.503 544 N HA 0.002 4.741 4.740 -0.002 0.000 0.210 544 N C 1.575 176.818 175.510 -0.445 0.000 1.077 544 N CA 0.624 53.319 53.050 -0.591 0.000 0.855 544 N CB 0.192 38.181 38.487 -0.831 0.000 1.323 544 N HN 0.170 nan 8.380 nan 0.000 0.452 545 Q N -0.446 119.084 119.800 -0.450 0.000 2.234 545 Q HA -0.005 4.333 4.340 -0.002 0.000 0.206 545 Q C 1.364 176.978 176.000 -0.644 0.000 0.980 545 Q CA 1.362 56.923 55.803 -0.404 0.000 0.869 545 Q CB -0.194 28.440 28.738 -0.172 0.000 0.912 545 Q HN 0.431 nan 8.270 nan 0.000 0.436 546 G N -0.114 108.035 108.800 -1.086 0.000 2.650 546 G HA2 -0.205 3.753 3.960 -0.002 0.000 0.214 546 G HA3 -0.205 3.753 3.960 -0.002 0.000 0.214 546 G C 1.128 175.775 174.900 -0.421 0.000 1.136 546 G CA 0.072 44.648 45.100 -0.874 0.000 0.789 546 G HN 0.194 nan 8.290 nan 0.000 0.536 547 Q N -0.256 119.251 119.800 -0.489 0.000 2.062 547 Q HA -0.136 4.203 4.340 -0.002 0.000 0.209 547 Q C 2.364 178.225 176.000 -0.232 0.000 0.996 547 Q CA 1.309 56.817 55.803 -0.491 0.000 0.859 547 Q CB -0.307 28.324 28.738 -0.178 0.000 0.920 547 Q HN 0.377 nan 8.270 nan 0.000 0.415 548 L N 0.437 121.580 121.223 -0.133 0.000 1.988 548 L HA -0.202 4.137 4.340 -0.002 0.000 0.207 548 L C 1.476 178.324 176.870 -0.036 0.000 1.071 548 L CA 2.150 56.966 54.840 -0.040 0.000 0.744 548 L CB -1.240 40.774 42.059 -0.075 0.000 0.893 548 L HN 0.299 nan 8.230 nan 0.000 0.433 549 D N -0.839 119.503 120.400 -0.096 0.000 2.116 549 D HA -0.254 4.384 4.640 -0.002 0.000 0.193 549 D C 2.005 178.144 176.300 -0.268 0.000 0.998 549 D CA 1.826 55.702 54.000 -0.206 0.000 0.836 549 D CB -0.276 40.390 40.800 -0.224 0.000 0.951 549 D HN 0.509 nan 8.370 nan 0.000 0.449 550 W N -1.348 119.967 121.300 0.025 0.000 2.872 550 W HA 0.068 4.726 4.660 -0.002 0.000 0.266 550 W C 1.295 178.033 176.519 0.365 0.000 1.276 550 W CA -0.252 57.178 57.345 0.141 0.000 1.471 550 W CB 0.129 29.615 29.460 0.043 0.000 1.071 550 W HN -0.049 nan 8.180 nan 0.000 0.619 551 Y N -0.574 119.889 120.300 0.273 0.000 2.444 551 Y HA 0.413 4.961 4.550 -0.003 0.000 0.249 551 Y C 2.023 178.001 175.900 0.130 0.000 1.134 551 Y CA -0.388 57.841 58.100 0.215 0.000 1.261 551 Y CB -1.387 37.236 38.460 0.272 0.000 1.143 551 Y HN -0.093 nan 8.280 nan 0.000 0.523 552 A N 0.387 123.364 122.820 0.262 0.000 1.865 552 A HA -0.223 4.095 4.320 -0.002 0.000 0.217 552 A C 1.197 178.867 177.584 0.142 0.000 1.191 552 A CA 0.747 52.881 52.037 0.161 0.000 0.623 552 A CB -1.043 18.029 19.000 0.120 0.000 0.826 552 A HN 0.570 nan 8.150 nan 0.000 0.444 553 W N 1.771 123.070 121.300 -0.001 0.000 2.581 553 W HA 0.315 4.974 4.660 -0.003 0.000 0.359 553 W C 0.382 176.818 176.519 -0.139 0.000 1.167 553 W CA -0.198 57.094 57.345 -0.088 0.000 1.517 553 W CB 0.637 30.037 29.460 -0.100 0.000 1.519 553 W HN 0.149 nan 8.180 nan 0.000 0.431 554 V N 7.880 127.443 119.914 -0.586 0.000 2.287 554 V HA -0.268 3.850 4.120 -0.002 0.000 0.248 554 V C -0.585 175.169 176.094 -0.567 0.000 1.053 554 V CA 1.984 63.996 62.300 -0.479 0.000 1.027 554 V CB -1.832 29.722 31.823 -0.448 0.000 0.646 554 V HN 0.359 nan 8.190 nan 0.000 0.447 555 P HA -0.182 nan 4.420 nan 0.000 0.219 555 P C 1.401 178.392 177.300 -0.515 0.000 1.144 555 P CA 1.586 64.181 63.100 -0.842 0.000 0.806 555 P CB -0.249 30.588 31.700 -1.437 0.000 0.771 556 N N -0.561 118.003 118.700 -0.226 0.000 2.354 556 N HA -0.033 4.706 4.740 -0.002 0.000 0.179 556 N C 0.163 175.736 175.510 0.106 0.000 1.021 556 N CA 0.652 53.814 53.050 0.187 0.000 0.887 556 N CB 0.176 38.934 38.487 0.452 0.000 0.974 556 N HN -0.052 nan 8.380 nan 0.000 0.437 557 A N 1.669 124.460 122.820 -0.048 0.000 3.370 557 A HA 0.360 4.678 4.320 -0.002 0.000 0.295 557 A C -2.703 174.597 177.584 -0.474 0.000 1.030 557 A CA -1.056 50.869 52.037 -0.186 0.000 0.883 557 A CB 0.719 19.595 19.000 -0.207 0.000 1.191 557 A HN 0.079 nan 8.150 nan 0.000 0.507 558 P HA 0.113 nan 4.420 nan 0.000 0.271 558 P C 1.191 178.031 177.300 -0.767 0.000 1.226 558 P CA -0.057 62.717 63.100 -0.544 0.000 0.765 558 P CB 0.595 32.040 31.700 -0.425 0.000 0.835 559 C N 1.269 120.004 119.300 -0.942 0.000 2.456 559 C HA 0.145 4.604 4.460 -0.002 0.000 0.279 559 C C 1.097 175.836 174.990 -0.418 0.000 1.427 559 C CA 0.585 58.917 59.018 -1.144 0.000 1.778 559 C CB -1.349 25.907 27.740 -0.807 0.000 1.842 559 C HN 0.651 nan 8.230 nan 0.000 0.531 560 T N -0.684 113.668 114.554 -0.335 0.000 2.739 560 T HA 0.588 4.937 4.350 -0.002 0.000 0.303 560 T C -1.771 172.784 174.700 -0.243 0.000 1.389 560 T CA -0.464 61.520 62.100 -0.193 0.000 1.001 560 T CB 1.410 70.210 68.868 -0.112 0.000 1.436 560 T HN 0.169 nan 8.240 nan 0.000 0.500 561 M N 2.280 121.779 119.600 -0.169 0.000 2.326 561 M HA 0.461 4.939 4.480 -0.002 0.000 0.292 561 M C -0.104 176.223 176.300 0.046 0.000 1.081 561 M CA -0.387 54.787 55.300 -0.210 0.000 0.919 561 M CB 2.226 34.518 32.600 -0.513 0.000 1.634 561 M HN 0.704 nan 8.290 nan 0.000 0.451 562 R N 1.711 122.248 120.500 0.061 0.000 2.586 562 R HA 0.565 4.903 4.340 -0.002 0.000 0.336 562 R C -0.426 176.038 176.300 0.273 0.000 1.060 562 R CA 0.087 56.292 56.100 0.176 0.000 1.079 562 R CB 0.689 31.023 30.300 0.056 0.000 1.317 562 R HN 0.589 nan 8.270 nan 0.000 0.568 563 M N 0.541 120.292 119.600 0.253 0.000 2.578 563 M HA 0.396 4.875 4.480 -0.002 0.000 0.276 563 M C -2.685 173.434 176.300 -0.302 0.000 1.245 563 M CA -2.234 53.041 55.300 -0.042 0.000 0.871 563 M CB 3.294 35.907 32.600 0.021 0.000 1.722 563 M HN -0.213 nan 8.290 nan 0.000 0.473 564 P HA 0.320 nan 4.420 nan 0.000 0.274 564 P C -2.781 174.412 177.300 -0.178 0.000 1.237 564 P CA -1.241 61.511 63.100 -0.580 0.000 0.793 564 P CB -0.671 30.677 31.700 -0.586 0.000 0.977 565 P HA 0.128 nan 4.420 nan 0.000 0.269 565 P C -2.038 175.069 177.300 -0.322 0.000 1.217 565 P CA -0.745 61.860 63.100 -0.825 0.000 0.783 565 P CB -1.262 29.644 31.700 -1.324 0.000 0.898 566 P HA 0.055 nan 4.420 nan 0.000 0.274 566 P C 0.343 177.680 177.300 0.061 0.000 1.237 566 P CA 0.059 63.161 63.100 0.005 0.000 0.793 566 P CB 0.508 32.285 31.700 0.128 0.000 0.977 567 T N -3.545 111.063 114.554 0.090 0.000 2.969 567 T HA 0.123 4.471 4.350 -0.002 0.000 0.250 567 T C 0.911 175.658 174.700 0.078 0.000 1.021 567 T CA 0.493 62.642 62.100 0.081 0.000 1.003 567 T CB -0.464 68.414 68.868 0.016 0.000 1.040 567 T HN 0.620 nan 8.240 nan 0.000 0.492 568 T N 0.208 114.811 114.554 0.081 0.000 2.905 568 T HA 0.516 4.865 4.350 -0.002 0.000 0.283 568 T C 0.055 174.777 174.700 0.037 0.000 1.031 568 T CA -0.972 61.120 62.100 -0.014 0.000 1.002 568 T CB 2.034 70.893 68.868 -0.016 0.000 1.200 568 T HN 0.285 nan 8.240 nan 0.000 0.560 569 K N 0.159 120.501 120.400 -0.096 0.000 2.570 569 K HA 0.371 4.690 4.320 -0.002 0.000 0.210 569 K C -0.261 176.377 176.600 0.063 0.000 1.048 569 K CA -0.621 55.677 56.287 0.019 0.000 1.167 569 K CB 0.273 32.671 32.500 -0.170 0.000 0.892 569 K HN 0.413 nan 8.250 nan 0.000 0.480 570 E N 1.609 121.843 120.200 0.056 0.000 2.266 570 E HA 0.116 4.464 4.350 -0.002 0.000 0.268 570 E C -0.681 175.951 176.600 0.053 0.000 0.879 570 E CA -0.522 55.901 56.400 0.039 0.000 0.762 570 E CB 1.382 31.088 29.700 0.010 0.000 1.199 570 E HN 0.186 nan 8.360 nan 0.000 0.422 571 D N -0.093 120.335 120.400 0.047 0.000 2.911 571 D HA -0.166 4.473 4.640 -0.002 0.000 0.227 571 D C 0.207 176.543 176.300 0.059 0.000 1.164 571 D CA 0.833 54.860 54.000 0.045 0.000 0.782 571 D CB -1.762 39.059 40.800 0.035 0.000 1.094 571 D HN 0.270 nan 8.370 nan 0.000 0.425 572 V N -0.245 119.716 119.914 0.079 0.000 2.368 572 V HA 0.632 4.751 4.120 -0.002 0.000 0.266 572 V C 0.774 176.913 176.094 0.076 0.000 1.045 572 V CA 0.668 63.021 62.300 0.089 0.000 0.899 572 V CB 1.416 33.315 31.823 0.127 0.000 1.006 572 V HN 0.269 nan 8.190 nan 0.000 0.470 573 T N 3.379 117.971 114.554 0.063 0.000 2.876 573 T HA 0.428 4.776 4.350 -0.002 0.000 0.277 573 T C 0.806 175.539 174.700 0.056 0.000 0.997 573 T CA -0.295 61.838 62.100 0.054 0.000 0.966 573 T CB 1.433 70.327 68.868 0.043 0.000 1.312 573 T HN 0.582 nan 8.240 nan 0.000 0.598 574 M N 0.780 120.410 119.600 0.050 0.000 2.254 574 M HA 0.290 4.768 4.480 -0.002 0.000 0.265 574 M C 2.282 178.607 176.300 0.042 0.000 1.066 574 M CA 1.616 56.946 55.300 0.051 0.000 1.123 574 M CB -1.577 31.053 32.600 0.049 0.000 1.388 574 M HN 0.850 nan 8.290 nan 0.000 0.425 575 A N -0.681 122.160 122.820 0.036 0.000 1.873 575 A HA -0.239 4.080 4.320 -0.002 0.000 0.218 575 A C 2.175 179.777 177.584 0.031 0.000 1.193 575 A CA 2.708 54.763 52.037 0.029 0.000 0.629 575 A CB -1.559 17.458 19.000 0.027 0.000 0.826 575 A HN 0.555 nan 8.150 nan 0.000 0.447 576 T N -0.243 114.336 114.554 0.041 0.000 2.635 576 T HA -0.175 4.173 4.350 -0.002 0.000 0.267 576 T C 1.867 176.594 174.700 0.045 0.000 1.040 576 T CA 1.835 63.965 62.100 0.050 0.000 1.156 576 T CB -0.781 68.128 68.868 0.068 0.000 0.863 576 T HN 0.172 nan 8.240 nan 0.000 0.430 577 V N 1.606 121.548 119.914 0.047 0.000 2.237 577 V HA -0.187 3.931 4.120 -0.002 0.000 0.245 577 V C 2.683 178.775 176.094 -0.002 0.000 1.046 577 V CA 1.556 63.876 62.300 0.033 0.000 1.007 577 V CB -0.658 31.204 31.823 0.065 0.000 0.638 577 V HN 0.375 nan 8.190 nan 0.000 0.445 578 M N 0.703 120.306 119.600 0.005 0.000 2.082 578 M HA -0.130 4.348 4.480 -0.002 0.000 0.258 578 M C 2.353 178.635 176.300 -0.030 0.000 1.069 578 M CA 2.239 57.527 55.300 -0.019 0.000 1.102 578 M CB -2.072 30.525 32.600 -0.005 0.000 1.336 578 M HN 0.452 nan 8.290 nan 0.000 0.404 579 G N -0.872 107.923 108.800 -0.008 0.000 2.432 579 G HA2 -0.150 3.808 3.960 -0.002 0.000 0.219 579 G HA3 -0.150 3.808 3.960 -0.002 0.000 0.219 579 G C 1.690 176.585 174.900 -0.008 0.000 1.135 579 G CA 1.260 46.359 45.100 -0.002 0.000 0.767 579 G HN 0.526 nan 8.290 nan 0.000 0.550 580 S N -0.008 115.679 115.700 -0.022 0.000 2.388 580 S HA 0.219 4.688 4.470 -0.002 0.000 0.223 580 S C 1.122 175.626 174.600 -0.160 0.000 1.034 580 S CA -0.294 57.873 58.200 -0.055 0.000 0.963 580 S CB -0.043 63.141 63.200 -0.028 0.000 0.827 580 S HN 0.220 nan 8.310 nan 0.000 0.481 581 L N 2.484 123.605 121.223 -0.169 0.000 2.479 581 L HA 0.166 4.504 4.340 -0.002 0.000 0.270 581 L C -2.313 174.448 176.870 -0.182 0.000 1.236 581 L CA -1.804 52.905 54.840 -0.218 0.000 0.823 581 L CB -0.289 41.648 42.059 -0.204 0.000 1.098 581 L HN 0.014 nan 8.230 nan 0.000 0.500 582 P HA 0.015 nan 4.420 nan 0.000 0.270 582 P C -0.980 176.236 177.300 -0.140 0.000 1.223 582 P CA -0.338 62.658 63.100 -0.174 0.000 0.785 582 P CB 0.338 31.910 31.700 -0.213 0.000 0.923 583 D N 0.002 120.338 120.400 -0.106 0.000 2.370 583 D HA -0.074 4.564 4.640 -0.002 0.000 0.235 583 D C 1.611 177.851 176.300 -0.101 0.000 1.228 583 D CA 0.007 53.954 54.000 -0.088 0.000 0.884 583 D CB 0.390 41.150 40.800 -0.067 0.000 1.201 583 D HN -0.019 nan 8.370 nan 0.000 0.456 584 V N 1.934 121.795 119.914 -0.089 0.000 2.407 584 V HA -0.248 3.871 4.120 -0.002 0.000 0.248 584 V C 2.472 178.524 176.094 -0.070 0.000 1.055 584 V CA 1.688 63.935 62.300 -0.089 0.000 1.049 584 V CB -0.319 31.455 31.823 -0.081 0.000 0.662 584 V HN 0.454 nan 8.190 nan 0.000 0.455 585 R N -0.252 120.213 120.500 -0.058 0.000 2.082 585 R HA -0.239 4.099 4.340 -0.002 0.000 0.234 585 R C 2.420 178.702 176.300 -0.028 0.000 1.136 585 R CA 2.155 58.231 56.100 -0.041 0.000 0.935 585 R CB -0.441 29.836 30.300 -0.039 0.000 0.842 585 R HN 0.598 nan 8.270 nan 0.000 0.430 586 Q N 0.044 119.816 119.800 -0.048 0.000 2.016 586 Q HA -0.077 4.262 4.340 -0.002 0.000 0.200 586 Q C 2.287 178.253 176.000 -0.056 0.000 0.978 586 Q CA 1.465 57.237 55.803 -0.052 0.000 0.833 586 Q CB -0.274 28.413 28.738 -0.084 0.000 0.895 586 Q HN 0.368 nan 8.270 nan 0.000 0.427 587 A N 0.523 123.285 122.820 -0.097 0.000 1.896 587 A HA -0.289 4.029 4.320 -0.002 0.000 0.220 587 A C 2.309 179.884 177.584 -0.015 0.000 1.206 587 A CA 1.901 53.868 52.037 -0.116 0.000 0.647 587 A CB -1.230 17.668 19.000 -0.169 0.000 0.828 587 A HN 0.561 nan 8.150 nan 0.000 0.455 588 C N -1.903 117.420 119.300 0.039 0.000 2.467 588 C HA 0.096 4.554 4.460 -0.002 0.000 0.279 588 C C 2.455 177.611 174.990 0.276 0.000 1.347 588 C CA 0.804 59.941 59.018 0.199 0.000 1.748 588 C CB -1.259 26.528 27.740 0.078 0.000 1.977 588 C HN 0.657 nan 8.230 nan 0.000 0.501 589 L N 1.332 122.655 121.223 0.166 0.000 2.201 589 L HA -0.137 4.201 4.340 -0.002 0.000 0.212 589 L C 2.557 179.553 176.870 0.208 0.000 1.105 589 L CA 1.707 56.662 54.840 0.191 0.000 0.775 589 L CB -0.948 41.179 42.059 0.114 0.000 0.913 589 L HN 0.466 nan 8.230 nan 0.000 0.440 590 Q N -0.816 119.076 119.800 0.153 0.000 1.993 590 Q HA -0.248 4.091 4.340 -0.002 0.000 0.202 590 Q C 2.217 178.354 176.000 0.229 0.000 0.984 590 Q CA 2.227 58.138 55.803 0.180 0.000 0.837 590 Q CB -0.231 28.535 28.738 0.046 0.000 0.902 590 Q HN 0.523 nan 8.270 nan 0.000 0.423 591 M N 0.256 119.961 119.600 0.175 0.000 2.106 591 M HA -0.246 4.233 4.480 -0.002 0.000 0.259 591 M C 2.332 178.706 176.300 0.122 0.000 1.068 591 M CA 1.797 57.172 55.300 0.125 0.000 1.100 591 M CB -0.408 32.222 32.600 0.050 0.000 1.351 591 M HN 0.427 nan 8.290 nan 0.000 0.404 592 A N 0.538 123.477 122.820 0.198 0.000 1.855 592 A HA -0.135 4.184 4.320 -0.002 0.000 0.215 592 A C 2.053 179.883 177.584 0.409 0.000 1.191 592 A CA 1.526 53.721 52.037 0.264 0.000 0.613 592 A CB -0.915 18.325 19.000 0.399 0.000 0.829 592 A HN 0.448 nan 8.150 nan 0.000 0.442 593 I N 0.970 121.783 120.570 0.404 0.000 2.208 593 I HA -0.298 3.871 4.170 -0.002 0.000 0.245 593 I C 2.783 179.127 176.117 0.379 0.000 1.097 593 I CA 1.769 63.354 61.300 0.474 0.000 1.363 593 I CB -0.210 38.066 38.000 0.460 0.000 1.051 593 I HN 0.503 nan 8.210 nan 0.000 0.413 594 S N -0.708 115.197 115.700 0.341 0.000 2.414 594 S HA -0.213 4.256 4.470 -0.002 0.000 0.227 594 S C 1.672 176.365 174.600 0.155 0.000 1.022 594 S CA 0.300 58.668 58.200 0.281 0.000 0.958 594 S CB -0.891 62.520 63.200 0.351 0.000 0.797 594 S HN 0.652 nan 8.310 nan 0.000 0.493 595 W N 2.573 123.848 121.300 -0.041 0.000 2.363 595 W HA -0.081 4.577 4.660 -0.003 0.000 0.296 595 W C 2.332 178.676 176.519 -0.291 0.000 1.212 595 W CA 1.735 58.972 57.345 -0.180 0.000 1.260 595 W CB -0.307 28.995 29.460 -0.263 0.000 1.131 595 W HN 0.337 nan 8.180 nan 0.000 0.530 596 H N -0.152 118.818 119.070 -0.166 0.000 2.284 596 H HA -0.125 4.430 4.556 -0.002 0.000 0.304 596 H C 2.367 177.375 175.328 -0.535 0.000 1.069 596 H CA 2.063 57.707 56.048 -0.673 0.000 1.327 596 H CB -0.816 27.897 29.762 -1.748 0.000 1.387 596 H HN 0.156 nan 8.280 nan 0.000 0.498 597 L N 1.156 122.304 121.223 -0.126 0.000 2.137 597 L HA -0.156 4.182 4.340 -0.002 0.000 0.213 597 L C 1.166 178.038 176.870 0.003 0.000 1.085 597 L CA 1.311 56.219 54.840 0.113 0.000 0.760 597 L CB -0.310 41.919 42.059 0.283 0.000 0.893 597 L HN 0.185 nan 8.230 nan 0.000 0.434 598 S N -0.221 115.385 115.700 -0.156 0.000 2.891 598 S HA 0.562 5.030 4.470 -0.002 0.000 0.186 598 S C -0.013 174.389 174.600 -0.330 0.000 1.401 598 S CA -0.829 57.245 58.200 -0.209 0.000 1.035 598 S CB 0.510 63.578 63.200 -0.219 0.000 1.293 598 S HN 0.226 nan 8.310 nan 0.000 0.493 605 V N 2.139 122.070 119.914 0.029 0.000 2.406 605 V HA 0.586 4.704 4.120 -0.002 0.000 0.272 605 V C -2.158 173.974 176.094 0.063 0.000 1.043 605 V CA -1.228 61.100 62.300 0.046 0.000 0.915 605 V CB 0.528 32.402 31.823 0.084 0.000 0.988 605 V HN 0.784 nan 8.190 nan 0.000 0.466 606 P HA 0.172 nan 4.420 nan 0.000 0.274 606 P C -0.320 177.097 177.300 0.195 0.000 1.256 606 P CA -0.731 62.412 63.100 0.072 0.000 0.795 606 P CB 0.476 32.158 31.700 -0.030 0.000 1.038 607 L N 1.204 122.527 121.223 0.168 0.000 2.559 607 L HA 0.259 4.597 4.340 -0.002 0.000 0.274 607 L C 1.324 178.294 176.870 0.167 0.000 1.205 607 L CA 1.703 56.658 54.840 0.192 0.000 0.907 607 L CB -1.404 40.719 42.059 0.106 0.000 1.153 607 L HN 0.772 nan 8.230 nan 0.000 0.490 608 G N 3.334 112.307 108.800 0.288 0.000 2.147 608 G HA2 -0.324 3.635 3.960 -0.002 0.000 0.244 608 G HA3 -0.324 3.635 3.960 -0.002 0.000 0.244 608 G C 0.546 175.350 174.900 -0.160 0.000 1.005 608 G CA 0.723 45.922 45.100 0.165 0.000 0.713 608 G HN 0.890 nan 8.290 nan 0.000 0.515 609 H N -0.538 118.567 119.070 0.058 0.000 2.893 609 H HA 0.181 4.735 4.556 -0.003 0.000 0.270 609 H C 1.309 176.599 175.328 -0.062 0.000 1.095 609 H CA 0.012 56.033 56.048 -0.045 0.000 1.186 609 H CB 0.227 29.974 29.762 -0.025 0.000 1.562 609 H HN 0.761 nan 8.280 nan 0.000 0.536 610 H N 0.066 119.200 119.070 0.107 0.000 3.167 610 H HA -0.027 4.528 4.556 -0.002 0.000 0.306 610 H C 0.493 175.851 175.328 0.049 0.000 0.965 610 H CA 0.368 56.457 56.048 0.069 0.000 1.408 610 H CB 1.184 30.984 29.762 0.064 0.000 1.406 610 H HN 0.106 nan 8.280 nan 0.000 0.576 611 K N 1.860 122.265 120.400 0.009 0.000 2.168 611 K HA -0.057 4.261 4.320 -0.002 0.000 0.201 611 K C 0.562 177.116 176.600 -0.077 0.000 1.049 611 K CA 0.607 56.861 56.287 -0.056 0.000 0.974 611 K CB 0.115 32.606 32.500 -0.016 0.000 0.792 611 K HN 0.846 nan 8.250 nan 0.000 0.463 612 E N 1.482 121.634 120.200 -0.080 0.000 2.442 612 E HA -0.063 4.286 4.350 -0.002 0.000 0.262 612 E C -0.818 175.587 176.600 -0.325 0.000 1.004 612 E CA 0.314 56.587 56.400 -0.211 0.000 0.928 612 E CB 0.533 30.059 29.700 -0.290 0.000 0.937 612 E HN -0.263 nan 8.360 nan 0.000 0.446 613 K N 2.844 123.061 120.400 -0.304 0.000 2.240 613 K HA 0.224 4.543 4.320 -0.002 0.000 0.271 613 K C -0.349 176.054 176.600 -0.329 0.000 1.018 613 K CA -0.428 55.737 56.287 -0.202 0.000 0.874 613 K CB 0.635 33.112 32.500 -0.038 0.000 1.098 613 K HN 0.452 nan 8.250 nan 0.000 0.458 614 Y N 1.457 121.745 120.300 -0.019 0.000 2.509 614 Y HA 0.250 4.799 4.550 -0.002 0.000 0.270 614 Y C 0.238 175.991 175.900 -0.245 0.000 1.103 614 Y CA -0.034 57.938 58.100 -0.214 0.000 1.278 614 Y CB 0.227 38.421 38.460 -0.443 0.000 1.087 614 Y HN 0.385 nan 8.280 nan 0.000 0.542 615 F N -0.683 119.423 119.950 0.261 0.000 2.518 615 F HA 0.348 4.873 4.527 -0.003 0.000 0.338 615 F C 1.572 177.486 175.800 0.190 0.000 1.065 615 F CA -1.291 56.859 58.000 0.251 0.000 1.012 615 F CB 0.619 39.813 39.000 0.324 0.000 1.297 615 F HN -0.254 nan 8.300 nan 0.000 0.489 616 S N 0.427 116.412 115.700 0.474 0.000 2.532 616 S HA 0.083 4.552 4.470 -0.002 0.000 0.254 616 S C 0.950 175.654 174.600 0.173 0.000 1.196 616 S CA 1.309 59.659 58.200 0.250 0.000 1.786 616 S CB -0.906 62.399 63.200 0.175 0.000 1.079 616 S HN 0.952 nan 8.310 nan 0.000 0.389 617 G N -0.068 108.809 108.800 0.128 0.000 3.349 617 G HA2 0.368 4.326 3.960 -0.002 0.000 0.155 617 G HA3 0.368 4.326 3.960 -0.002 0.000 0.155 617 G C -2.325 172.616 174.900 0.068 0.000 1.219 617 G CA 0.059 45.212 45.100 0.089 0.000 1.356 617 G HN 0.322 nan 8.290 nan 0.000 0.687 618 P HA -0.180 nan 4.420 nan 0.000 0.214 618 P C 1.716 179.030 177.300 0.023 0.000 1.164 618 P CA 1.993 65.108 63.100 0.024 0.000 0.942 618 P CB 0.089 31.792 31.700 0.005 0.000 0.791 619 K N -1.459 118.938 120.400 -0.006 0.000 2.002 619 K HA -0.060 4.258 4.320 -0.002 0.000 0.209 619 K C -0.304 176.303 176.600 0.012 0.000 1.048 619 K CA 1.994 58.267 56.287 -0.022 0.000 0.930 619 K CB -2.353 30.093 32.500 -0.090 0.000 0.714 619 K HN 0.280 nan 8.250 nan 0.000 0.438 620 P HA -0.171 nan 4.420 nan 0.000 0.214 620 P C 1.431 178.835 177.300 0.174 0.000 1.163 620 P CA 1.416 64.577 63.100 0.101 0.000 0.883 620 P CB -0.052 31.738 31.700 0.150 0.000 0.788 621 K N -0.195 120.301 120.400 0.160 0.000 2.113 621 K HA -0.166 4.152 4.320 -0.002 0.000 0.208 621 K C 2.114 178.780 176.600 0.110 0.000 1.047 621 K CA 1.549 57.921 56.287 0.142 0.000 0.928 621 K CB -0.568 31.993 32.500 0.102 0.000 0.716 621 K HN -0.024 nan 8.250 nan 0.000 0.446 622 A N 0.462 123.336 122.820 0.089 0.000 1.908 622 A HA -0.139 4.180 4.320 -0.002 0.000 0.218 622 A C 2.185 179.833 177.584 0.105 0.000 1.181 622 A CA 1.794 53.876 52.037 0.076 0.000 0.627 622 A CB -0.557 18.475 19.000 0.054 0.000 0.818 622 A HN 0.164 nan 8.150 nan 0.000 0.445 623 V N -0.510 119.492 119.914 0.148 0.000 2.358 623 V HA -0.202 3.916 4.120 -0.002 0.000 0.246 623 V C 2.439 178.687 176.094 0.257 0.000 1.047 623 V CA 1.760 64.192 62.300 0.220 0.000 1.035 623 V CB -0.897 31.087 31.823 0.267 0.000 0.658 623 V HN 0.529 nan 8.190 nan 0.000 0.452 624 L N 0.894 122.259 121.223 0.238 0.000 2.083 624 L HA -0.097 4.242 4.340 -0.002 0.000 0.209 624 L C 2.219 179.103 176.870 0.023 0.000 1.083 624 L CA 1.832 56.732 54.840 0.100 0.000 0.752 624 L CB -0.951 41.200 42.059 0.152 0.000 0.899 624 L HN 0.297 nan 8.230 nan 0.000 0.433 625 N N -0.708 118.016 118.700 0.040 0.000 2.244 625 N HA -0.206 4.532 4.740 -0.002 0.000 0.183 625 N C 1.798 177.318 175.510 0.016 0.000 1.016 625 N CA 1.060 54.112 53.050 0.004 0.000 0.866 625 N CB -0.090 38.407 38.487 0.016 0.000 0.980 625 N HN 0.415 nan 8.380 nan 0.000 0.430 626 Q N 0.485 120.325 119.800 0.067 0.000 2.046 626 Q HA -0.052 4.287 4.340 -0.002 0.000 0.200 626 Q C 1.783 177.848 176.000 0.109 0.000 0.975 626 Q CA 1.044 56.898 55.803 0.086 0.000 0.836 626 Q CB -0.652 28.157 28.738 0.118 0.000 0.896 626 Q HN 0.250 nan 8.270 nan 0.000 0.428 627 F N 0.860 120.762 119.950 -0.079 0.000 2.065 627 F HA -0.236 4.289 4.527 -0.002 0.000 0.298 627 F C 2.056 177.768 175.800 -0.147 0.000 1.112 627 F CA 1.999 59.903 58.000 -0.160 0.000 1.212 627 F CB -0.372 38.310 39.000 -0.530 0.000 0.975 627 F HN 0.054 nan 8.300 nan 0.000 0.476 628 R N -0.595 119.764 120.500 -0.235 0.000 2.081 628 R HA -0.136 4.202 4.340 -0.002 0.000 0.235 628 R C 2.332 178.524 176.300 -0.180 0.000 1.131 628 R CA 2.237 58.142 56.100 -0.326 0.000 0.960 628 R CB -0.875 29.246 30.300 -0.298 0.000 0.856 628 R HN 0.516 nan 8.270 nan 0.000 0.436 629 T N -1.261 113.240 114.554 -0.088 0.000 2.857 629 T HA -0.084 4.264 4.350 -0.002 0.000 0.266 629 T C 1.314 175.994 174.700 -0.033 0.000 1.048 629 T CA 1.284 63.360 62.100 -0.041 0.000 1.139 629 T CB -0.205 68.658 68.868 -0.009 0.000 0.874 629 T HN 0.031 nan 8.240 nan 0.000 0.455 630 D N 1.339 121.723 120.400 -0.026 0.000 2.144 630 D HA 0.036 4.674 4.640 -0.002 0.000 0.199 630 D C 2.071 178.344 176.300 -0.045 0.000 0.984 630 D CA 0.652 54.651 54.000 -0.003 0.000 0.834 630 D CB -0.343 40.492 40.800 0.058 0.000 0.955 630 D HN 0.361 nan 8.370 nan 0.000 0.465 631 L N 0.702 121.837 121.223 -0.147 0.000 2.056 631 L HA -0.128 4.210 4.340 -0.002 0.000 0.207 631 L C 2.463 179.288 176.870 -0.075 0.000 1.078 631 L CA 1.204 55.944 54.840 -0.167 0.000 0.749 631 L CB -0.421 41.431 42.059 -0.345 0.000 0.901 631 L HN 0.131 nan 8.230 nan 0.000 0.433 632 E N 0.099 120.263 120.200 -0.060 0.000 2.208 632 E HA -0.237 4.111 4.350 -0.002 0.000 0.193 632 E C 1.819 178.415 176.600 -0.006 0.000 0.988 632 E CA 0.932 57.320 56.400 -0.021 0.000 0.828 632 E CB 0.074 29.769 29.700 -0.009 0.000 0.763 632 E HN 0.185 nan 8.360 nan 0.000 0.478 633 K N 0.328 120.726 120.400 -0.004 0.000 2.305 633 K HA 0.054 4.372 4.320 -0.002 0.000 0.199 633 K C 1.764 178.380 176.600 0.027 0.000 1.047 633 K CA 0.339 56.634 56.287 0.013 0.000 0.976 633 K CB -0.139 32.372 32.500 0.017 0.000 0.765 633 K HN 0.167 nan 8.250 nan 0.000 0.474 634 L N 0.884 122.122 121.223 0.026 0.000 2.109 634 L HA -0.044 4.295 4.340 -0.002 0.000 0.207 634 L C 2.043 178.942 176.870 0.048 0.000 1.086 634 L CA 1.681 56.550 54.840 0.049 0.000 0.760 634 L CB -0.422 41.668 42.059 0.051 0.000 0.910 634 L HN 0.173 nan 8.230 nan 0.000 0.437 635 E N 0.164 120.379 120.200 0.026 0.000 2.049 635 E HA -0.282 4.066 4.350 -0.002 0.000 0.198 635 E C 2.150 178.763 176.600 0.021 0.000 1.007 635 E CA 2.010 58.422 56.400 0.020 0.000 0.809 635 E CB -0.156 29.546 29.700 0.003 0.000 0.749 635 E HN 0.470 nan 8.360 nan 0.000 0.450 636 K N -0.060 120.351 120.400 0.018 0.000 2.103 636 K HA -0.207 4.112 4.320 -0.002 0.000 0.207 636 K C 2.305 178.921 176.600 0.026 0.000 1.048 636 K CA 1.513 57.810 56.287 0.017 0.000 0.930 636 K CB -0.144 32.365 32.500 0.014 0.000 0.716 636 K HN 0.237 nan 8.250 nan 0.000 0.444 637 E N 0.777 121.002 120.200 0.041 0.000 2.150 637 E HA -0.118 4.230 4.350 -0.002 0.000 0.193 637 E C 1.767 178.401 176.600 0.058 0.000 0.985 637 E CA 0.731 57.164 56.400 0.055 0.000 0.814 637 E CB 0.133 29.883 29.700 0.082 0.000 0.752 637 E HN 0.248 nan 8.360 nan 0.000 0.466 638 I N -0.216 120.392 120.570 0.063 0.000 2.339 638 I HA -0.169 3.999 4.170 -0.002 0.000 0.245 638 I C 2.239 178.379 176.117 0.037 0.000 1.096 638 I CA 0.961 62.300 61.300 0.066 0.000 1.408 638 I CB -0.196 37.855 38.000 0.085 0.000 1.092 638 I HN 0.078 nan 8.210 nan 0.000 0.423 639 T N 1.192 115.759 114.554 0.022 0.000 2.759 639 T HA -0.222 4.127 4.350 -0.002 0.000 0.269 639 T C 2.055 176.759 174.700 0.006 0.000 1.042 639 T CA 1.454 63.558 62.100 0.006 0.000 1.140 639 T CB -0.405 68.462 68.868 -0.002 0.000 0.864 639 T HN 0.461 nan 8.240 nan 0.000 0.455 640 A N 2.650 125.477 122.820 0.011 0.000 1.859 640 A HA -0.266 4.053 4.320 -0.002 0.000 0.218 640 A C 2.285 179.874 177.584 0.008 0.000 1.209 640 A CA 2.629 54.671 52.037 0.009 0.000 0.639 640 A CB -0.629 18.379 19.000 0.014 0.000 0.835 640 A HN 0.664 nan 8.150 nan 0.000 0.450 641 R N -0.764 119.742 120.500 0.011 0.000 2.153 641 R HA 0.047 4.385 4.340 -0.002 0.000 0.218 641 R C 1.561 177.873 176.300 0.021 0.000 1.072 641 R CA 1.507 57.612 56.100 0.008 0.000 0.990 641 R CB -0.657 29.637 30.300 -0.010 0.000 0.889 641 R HN 0.414 nan 8.270 nan 0.000 0.452 642 N N 1.153 119.867 118.700 0.024 0.000 2.223 642 N HA -0.126 4.612 4.740 -0.002 0.000 0.185 642 N C 1.270 176.781 175.510 0.002 0.000 1.016 642 N CA 1.380 54.445 53.050 0.024 0.000 0.863 642 N CB -0.126 38.369 38.487 0.012 0.000 0.983 642 N HN 0.402 nan 8.380 nan 0.000 0.429 643 E N 0.722 120.919 120.200 -0.005 0.000 2.065 643 E HA -0.174 4.175 4.350 -0.002 0.000 0.201 643 E C 0.588 177.181 176.600 -0.012 0.000 1.016 643 E CA 0.953 57.344 56.400 -0.015 0.000 0.818 643 E CB -0.170 29.523 29.700 -0.011 0.000 0.749 643 E HN 0.410 nan 8.360 nan 0.000 0.453 644 Q N 0.112 119.912 119.800 0.000 0.000 2.412 644 Q HA 0.266 4.605 4.340 -0.002 0.000 0.298 644 Q C -0.350 175.662 176.000 0.019 0.000 0.938 644 Q CA 0.142 55.949 55.803 0.005 0.000 0.968 644 Q CB -0.082 28.661 28.738 0.008 0.000 1.187 644 Q HN 0.202 nan 8.270 nan 0.000 0.421 645 L N -0.522 120.711 121.223 0.016 0.000 2.526 645 L HA 0.245 4.583 4.340 -0.002 0.000 0.263 645 L C 0.378 177.248 176.870 -0.001 0.000 0.943 645 L CA -0.597 54.270 54.840 0.045 0.000 0.859 645 L CB 2.173 44.289 42.059 0.094 0.000 1.313 645 L HN -0.083 nan 8.230 nan 0.000 0.406 646 D N 1.453 121.854 120.400 0.001 0.000 2.178 646 D HA -0.117 4.521 4.640 -0.002 0.000 0.201 646 D C -0.011 176.053 176.300 -0.393 0.000 0.980 646 D CA 1.789 55.690 54.000 -0.164 0.000 0.842 646 D CB 0.177 40.931 40.800 -0.078 0.000 0.948 646 D HN 0.381 nan 8.370 nan 0.000 0.472 647 W N 2.137 123.413 121.300 -0.040 0.000 2.165 647 W HA 0.286 4.945 4.660 -0.002 0.000 0.288 647 W C -2.175 174.408 176.519 0.107 0.000 0.900 647 W CA -1.727 55.598 57.345 -0.034 0.000 1.914 647 W CB 0.737 30.048 29.460 -0.248 0.000 2.091 647 W HN -0.212 nan 8.180 nan 0.000 0.399 648 P HA -0.076 nan 4.420 nan 0.000 0.268 648 P C -1.049 176.363 177.300 0.186 0.000 1.204 648 P CA 0.155 63.335 63.100 0.134 0.000 0.768 648 P CB 1.141 32.841 31.700 0.001 0.000 0.842 649 Y N 2.752 123.098 120.300 0.077 0.000 2.335 649 Y HA 0.210 4.758 4.550 -0.003 0.000 0.339 649 Y C 1.026 176.859 175.900 -0.112 0.000 0.987 649 Y CA -0.079 58.010 58.100 -0.017 0.000 1.140 649 Y CB 1.221 39.724 38.460 0.071 0.000 1.173 649 Y HN 0.481 nan 8.280 nan 0.000 0.486 650 E N 3.466 123.157 120.200 -0.849 0.000 2.789 650 E HA -0.015 4.333 4.350 -0.002 0.000 0.217 650 E C -0.272 176.039 176.600 -0.481 0.000 0.970 650 E CA -0.036 56.064 56.400 -0.500 0.000 1.201 650 E CB -0.220 29.310 29.700 -0.283 0.000 1.069 650 E HN 0.655 nan 8.360 nan 0.000 0.499 651 Y N 0.814 120.765 120.300 -0.581 0.000 2.616 651 Y HA 0.144 4.692 4.550 -0.002 0.000 0.296 651 Y C 1.575 177.423 175.900 -0.086 0.000 1.154 651 Y CA 0.486 58.412 58.100 -0.290 0.000 1.325 651 Y CB 0.034 38.330 38.460 -0.273 0.000 1.007 651 Y HN 0.098 nan 8.280 nan 0.000 0.542 652 L N -0.006 121.271 121.223 0.090 0.000 3.066 652 L HA 0.185 4.523 4.340 -0.002 0.000 0.265 652 L C 0.123 177.050 176.870 0.095 0.000 1.232 652 L CA -0.163 54.770 54.840 0.155 0.000 1.031 652 L CB 0.142 42.375 42.059 0.290 0.000 1.379 652 L HN -0.134 nan 8.230 nan 0.000 0.563 653 K N 1.518 121.942 120.400 0.041 0.000 2.382 653 K HA 0.079 4.397 4.320 -0.002 0.000 0.286 653 K C -1.581 175.029 176.600 0.018 0.000 1.062 653 K CA -1.373 54.930 56.287 0.025 0.000 1.000 653 K CB 0.784 33.281 32.500 -0.005 0.000 0.954 653 K HN -0.161 nan 8.250 nan 0.000 0.470 654 P HA -0.297 nan 4.420 nan 0.000 0.218 654 P C 1.342 178.641 177.300 -0.002 0.000 1.152 654 P CA 1.573 64.672 63.100 -0.002 0.000 0.857 654 P CB 0.111 31.793 31.700 -0.030 0.000 0.787 655 S N -1.236 114.457 115.700 -0.011 0.000 2.442 655 S HA -0.174 4.294 4.470 -0.002 0.000 0.236 655 S C 1.847 176.430 174.600 -0.028 0.000 1.007 655 S CA 1.364 59.546 58.200 -0.031 0.000 0.965 655 S CB -1.748 61.428 63.200 -0.040 0.000 0.773 655 S HN 0.431 nan 8.310 nan 0.000 0.504 656 C N 0.101 119.395 119.300 -0.011 0.000 3.104 656 C HA 0.589 5.047 4.460 -0.002 0.000 0.284 656 C C 0.427 175.427 174.990 0.016 0.000 1.326 656 C CA -1.407 57.608 59.018 -0.006 0.000 1.725 656 C CB -1.638 26.097 27.740 -0.009 0.000 2.156 656 C HN 0.482 nan 8.230 nan 0.000 0.638 657 I N 2.789 123.373 120.570 0.024 0.000 2.337 657 I HA 0.219 4.387 4.170 -0.002 0.000 0.291 657 I C 0.469 176.621 176.117 0.059 0.000 1.046 657 I CA 0.321 61.644 61.300 0.039 0.000 1.324 657 I CB 0.581 38.597 38.000 0.027 0.000 1.409 657 I HN 0.349 nan 8.210 nan 0.000 0.494 658 E N 4.777 125.022 120.200 0.074 0.000 2.392 658 E HA -0.066 4.282 4.350 -0.002 0.000 0.264 658 E C 0.798 177.466 176.600 0.113 0.000 1.024 658 E CA -0.062 56.388 56.400 0.084 0.000 0.903 658 E CB 0.652 30.405 29.700 0.088 0.000 0.963 658 E HN 0.461 nan 8.360 nan 0.000 0.432 659 N N 1.281 120.060 118.700 0.132 0.000 2.512 659 N HA -0.055 4.683 4.740 -0.002 0.000 0.183 659 N C -0.666 174.986 175.510 0.237 0.000 1.073 659 N CA 0.728 53.905 53.050 0.211 0.000 0.911 659 N CB 0.236 38.832 38.487 0.181 0.000 0.964 659 N HN 0.442 nan 8.380 nan 0.000 0.447 660 S N -2.616 113.156 115.700 0.120 0.000 2.794 660 S HA 0.300 4.769 4.470 -0.002 0.000 0.299 660 S C -0.552 174.057 174.600 0.015 0.000 1.179 660 S CA -0.793 57.454 58.200 0.078 0.000 0.838 660 S CB 1.022 64.231 63.200 0.015 0.000 1.206 660 S HN -0.188 nan 8.310 nan 0.000 0.523 661 V N 1.857 121.749 119.914 -0.037 0.000 2.443 661 V HA 0.491 4.609 4.120 -0.002 0.000 0.326 661 V C -0.027 176.008 176.094 -0.098 0.000 1.580 661 V CA 0.800 63.005 62.300 -0.158 0.000 1.629 661 V CB -1.037 30.677 31.823 -0.180 0.000 1.471 661 V HN 1.021 nan 8.190 nan 0.000 0.532 662 T N 0.000 114.530 114.554 -0.040 0.000 3.816 662 T HA 0.000 4.348 4.350 -0.002 0.000 0.228 662 T CA 0.000 62.111 62.100 0.019 0.000 1.349 662 T CB 0.000 68.883 68.868 0.025 0.000 0.612 662 T HN 0.000 nan 8.240 nan 0.000 0.658