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 1nyx_1_A DATA FIRST_RESID 202 DATA SEQUENCE DQLNPESADL RALAKHLYDS YIKSFPLTKA KARAILTGKT TDKSPFVIYD DATA SEQUENCE MNSLMMGEDK XXXXXXXXXX XXXXXVAIRI FQGCQFRSVE AVQEITEYAK DATA SEQUENCE SIPGFVNLDL NDQVTLLKYG VHEIIYTMLA SLMNKDGVLI SEGQGFMTRE DATA SEQUENCE FLKSLRKPFG DFMEPKFEFA VKFNALELDD SDLAIFIAVI ILSGDRPGLL DATA SEQUENCE NVKPIEDIQD NLLQALELQL KLNHPESSQL FAKLLQKMTD LRQIVTEHVQ DATA SEQUENCE LLQVIKKTET DMSLHPLLQE IYKDL 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 202 D HA 0.000 nan 4.640 nan 0.000 0.175 202 D C 0.000 176.296 176.300 -0.006 0.000 2.045 202 D CA 0.000 53.996 54.000 -0.007 0.000 0.868 202 D CB 0.000 40.797 40.800 -0.005 0.000 0.688 203 Q N 1.142 120.939 119.800 -0.005 0.000 2.631 203 Q HA 0.472 4.812 4.340 -0.000 0.000 0.184 203 Q C 0.025 176.022 176.000 -0.005 0.000 1.157 203 Q CA 0.367 56.167 55.803 -0.004 0.000 1.241 203 Q CB 0.260 28.996 28.738 -0.003 0.000 1.343 203 Q HN 0.289 nan 8.270 nan 0.000 0.671 204 L N -0.686 120.535 121.223 -0.003 0.000 2.343 204 L HA 0.629 4.969 4.340 -0.000 0.000 0.264 204 L C -0.405 176.464 176.870 -0.002 0.000 1.050 204 L CA -0.902 53.936 54.840 -0.003 0.000 0.956 204 L CB 1.358 43.417 42.059 -0.001 0.000 1.576 204 L HN 0.714 nan 8.230 nan 0.000 0.521 205 N N -1.599 117.101 118.700 -0.001 0.000 5.380 205 N HA 0.022 4.762 4.740 -0.000 0.000 0.166 205 N C -2.554 172.957 175.510 0.001 0.000 1.036 205 N CA -0.706 52.344 53.050 -0.000 0.000 1.032 205 N CB 1.709 40.196 38.487 -0.001 0.000 1.546 205 N HN 0.149 nan 8.380 nan 0.000 0.732 206 P HA -0.226 nan 4.420 nan 0.000 0.217 206 P C 0.914 178.216 177.300 0.003 0.000 1.148 206 P CA 1.220 64.322 63.100 0.003 0.000 0.834 206 P CB 0.277 31.979 31.700 0.003 0.000 0.783 207 E N -0.003 120.199 120.200 0.002 0.000 2.000 207 E HA -0.216 4.134 4.350 -0.000 0.000 0.199 207 E C 2.111 178.712 176.600 0.002 0.000 1.011 207 E CA 2.349 58.750 56.400 0.002 0.000 0.836 207 E CB -0.525 29.175 29.700 0.001 0.000 0.778 207 E HN 0.231 nan 8.360 nan 0.000 0.462 208 S N 0.909 116.608 115.700 -0.002 0.000 2.392 208 S HA -0.239 4.231 4.470 -0.000 0.000 0.232 208 S C 2.206 176.807 174.600 0.001 0.000 1.041 208 S CA 1.505 59.702 58.200 -0.005 0.000 1.026 208 S CB -0.759 62.435 63.200 -0.010 0.000 0.845 208 S HN 0.484 nan 8.310 nan 0.000 0.465 209 A N 2.778 125.600 122.820 0.004 0.000 1.884 209 A HA -0.251 4.069 4.320 -0.000 0.000 0.219 209 A C 2.066 179.658 177.584 0.013 0.000 1.197 209 A CA 2.044 54.086 52.037 0.008 0.000 0.637 209 A CB -1.233 17.771 19.000 0.007 0.000 0.827 209 A HN 0.571 nan 8.150 nan 0.000 0.450 210 D N -0.314 120.093 120.400 0.012 0.000 2.149 210 D HA -0.116 4.524 4.640 -0.000 0.000 0.198 210 D C 2.000 178.315 176.300 0.025 0.000 0.990 210 D CA 1.257 55.267 54.000 0.016 0.000 0.839 210 D CB -0.250 40.557 40.800 0.013 0.000 0.948 210 D HN 0.494 nan 8.370 nan 0.000 0.460 211 L N 0.729 121.965 121.223 0.020 0.000 1.976 211 L HA -0.172 4.168 4.340 -0.000 0.000 0.209 211 L C 2.643 179.533 176.870 0.033 0.000 1.071 211 L CA 1.029 55.883 54.840 0.024 0.000 0.746 211 L CB -0.389 41.674 42.059 0.006 0.000 0.890 211 L HN -0.106 nan 8.230 nan 0.000 0.432 212 R N 0.388 120.902 120.500 0.024 0.000 2.113 212 R HA -0.206 4.134 4.340 -0.000 0.000 0.244 212 R C 2.258 178.591 176.300 0.054 0.000 1.142 212 R CA 1.762 57.881 56.100 0.030 0.000 0.953 212 R CB -1.358 28.955 30.300 0.021 0.000 0.860 212 R HN 0.443 nan 8.270 nan 0.000 0.438 213 A N 0.849 123.701 122.820 0.053 0.000 2.019 213 A HA -0.128 4.192 4.320 -0.000 0.000 0.219 213 A C 2.183 179.834 177.584 0.111 0.000 1.164 213 A CA 1.137 53.216 52.037 0.070 0.000 0.644 213 A CB -0.365 18.662 19.000 0.045 0.000 0.805 213 A HN 0.236 nan 8.150 nan 0.000 0.449 214 L N -0.712 120.573 121.223 0.103 0.000 2.095 214 L HA 0.159 4.499 4.340 -0.000 0.000 0.204 214 L C 2.597 179.558 176.870 0.152 0.000 1.080 214 L CA 1.867 56.796 54.840 0.148 0.000 0.759 214 L CB -0.854 41.269 42.059 0.106 0.000 0.914 214 L HN 0.288 nan 8.230 nan 0.000 0.439 215 A N -0.291 122.592 122.820 0.105 0.000 1.883 215 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 215 A C 2.230 179.897 177.584 0.138 0.000 1.186 215 A CA 2.036 54.129 52.037 0.092 0.000 0.624 215 A CB -0.553 18.475 19.000 0.046 0.000 0.822 215 A HN 0.384 nan 8.150 nan 0.000 0.444 216 K N -0.900 119.588 120.400 0.148 0.000 2.148 216 K HA -0.101 4.219 4.320 -0.000 0.000 0.204 216 K C 1.878 178.603 176.600 0.208 0.000 1.050 216 K CA 1.628 58.030 56.287 0.191 0.000 0.942 216 K CB -0.563 32.026 32.500 0.148 0.000 0.724 216 K HN 0.795 nan 8.250 nan 0.000 0.446 217 H N -0.010 119.127 119.070 0.112 0.000 2.395 217 H HA 0.087 4.642 4.556 -0.000 0.000 0.299 217 H C 1.545 176.948 175.328 0.125 0.000 1.070 217 H CA 1.460 57.561 56.048 0.089 0.000 1.356 217 H CB -0.101 29.694 29.762 0.055 0.000 1.401 217 H HN 0.055 nan 8.280 nan 0.000 0.524 218 L N -0.904 120.250 121.223 -0.116 0.000 2.072 218 L HA -0.134 4.206 4.340 -0.000 0.000 0.205 218 L C 2.204 179.202 176.870 0.213 0.000 1.079 218 L CA 1.181 55.999 54.840 -0.037 0.000 0.752 218 L CB -0.601 41.530 42.059 0.119 0.000 0.906 218 L HN 0.278 nan 8.230 nan 0.000 0.436 219 Y N 1.131 121.471 120.300 0.066 0.000 2.181 219 Y HA -0.307 4.243 4.550 0.000 0.000 0.288 219 Y C 2.251 178.237 175.900 0.143 0.000 1.146 219 Y CA 1.749 59.901 58.100 0.087 0.000 1.164 219 Y CB -0.418 38.065 38.460 0.038 0.000 0.982 219 Y HN 0.319 nan 8.280 nan 0.000 0.515 220 D N -0.895 119.491 120.400 -0.024 0.000 2.097 220 D HA -0.164 4.476 4.640 -0.000 0.000 0.197 220 D C 2.107 178.358 176.300 -0.083 0.000 0.984 220 D CA 1.952 55.881 54.000 -0.119 0.000 0.826 220 D CB -0.192 40.603 40.800 -0.008 0.000 0.973 220 D HN 0.376 nan 8.370 nan 0.000 0.460 221 S N -1.234 114.447 115.700 -0.033 0.000 2.428 221 S HA -0.153 4.317 4.470 -0.000 0.000 0.230 221 S C 1.955 176.582 174.600 0.045 0.000 1.014 221 S CA 0.543 58.735 58.200 -0.012 0.000 0.957 221 S CB -0.834 62.315 63.200 -0.086 0.000 0.784 221 S HN 0.484 nan 8.310 nan 0.000 0.499 222 Y N 3.008 123.303 120.300 -0.009 0.000 2.089 222 Y HA -0.072 4.478 4.550 0.000 0.000 0.282 222 Y C 2.105 177.869 175.900 -0.227 0.000 1.139 222 Y CA 1.464 59.453 58.100 -0.185 0.000 1.123 222 Y CB -0.399 38.077 38.460 0.027 0.000 0.980 222 Y HN 0.096 nan 8.280 nan 0.000 0.493 223 I N 0.783 121.312 120.570 -0.068 0.000 2.335 223 I HA -0.299 3.871 4.170 -0.000 0.000 0.251 223 I C 1.957 177.947 176.117 -0.211 0.000 1.129 223 I CA 1.704 62.908 61.300 -0.160 0.000 1.402 223 I CB -1.124 36.733 38.000 -0.238 0.000 1.069 223 I HN 0.370 nan 8.210 nan 0.000 0.424 224 K N 0.126 120.399 120.400 -0.212 0.000 2.305 224 K HA 0.016 4.336 4.320 -0.000 0.000 0.199 224 K C 2.228 178.667 176.600 -0.269 0.000 1.047 224 K CA 0.783 56.956 56.287 -0.189 0.000 0.976 224 K CB 0.154 32.577 32.500 -0.129 0.000 0.765 224 K HN 0.165 nan 8.250 nan 0.000 0.474 225 S N 0.392 115.809 115.700 -0.471 0.000 2.387 225 S HA 0.102 4.572 4.470 -0.000 0.000 0.221 225 S C 0.194 174.380 174.600 -0.690 0.000 1.041 225 S CA 0.423 58.227 58.200 -0.659 0.000 0.959 225 S CB 0.079 62.705 63.200 -0.957 0.000 0.843 225 S HN 0.066 nan 8.310 nan 0.000 0.488 226 F N 2.192 121.934 119.950 -0.347 0.000 2.371 226 F HA 0.417 4.944 4.527 -0.000 0.000 0.363 226 F C -1.704 173.952 175.800 -0.241 0.000 1.122 226 F CA -2.882 54.919 58.000 -0.333 0.000 1.129 226 F CB -0.134 38.567 39.000 -0.498 0.000 1.173 226 F HN -0.011 nan 8.300 nan 0.000 0.489 227 P HA -0.210 nan 4.420 nan 0.000 0.212 227 P C 0.464 177.769 177.300 0.008 0.000 1.178 227 P CA 1.022 64.114 63.100 -0.013 0.000 0.915 227 P CB 0.215 31.912 31.700 -0.006 0.000 0.788 228 L N 1.073 122.308 121.223 0.020 0.000 2.375 228 L HA 0.189 4.529 4.340 -0.000 0.000 0.276 228 L C 0.613 177.505 176.870 0.037 0.000 1.162 228 L CA -0.274 54.584 54.840 0.031 0.000 0.991 228 L CB -1.149 40.929 42.059 0.031 0.000 1.315 228 L HN 0.025 nan 8.230 nan 0.000 0.431 229 T N 0.029 114.622 114.554 0.065 0.000 2.652 229 T HA 0.079 4.429 4.350 -0.000 0.000 0.319 229 T C 1.123 175.903 174.700 0.135 0.000 1.029 229 T CA 0.180 62.359 62.100 0.131 0.000 0.990 229 T CB 0.602 69.595 68.868 0.209 0.000 1.098 229 T HN 0.603 nan 8.240 nan 0.000 0.520 230 K N -0.171 120.338 120.400 0.182 0.000 2.116 230 K HA 0.089 4.409 4.320 -0.000 0.000 0.203 230 K C 2.528 179.198 176.600 0.117 0.000 1.052 230 K CA 0.810 57.179 56.287 0.138 0.000 0.952 230 K CB -0.811 31.775 32.500 0.142 0.000 0.729 230 K HN 0.678 nan 8.250 nan 0.000 0.446 231 A N 2.044 124.943 122.820 0.132 0.000 1.892 231 A HA -0.251 4.069 4.320 -0.000 0.000 0.218 231 A C 2.049 179.685 177.584 0.087 0.000 1.188 231 A CA 2.122 54.222 52.037 0.106 0.000 0.631 231 A CB -0.564 18.511 19.000 0.125 0.000 0.822 231 A HN 0.432 nan 8.150 nan 0.000 0.447 232 K N -0.487 119.967 120.400 0.090 0.000 2.217 232 K HA 0.060 4.380 4.320 -0.000 0.000 0.202 232 K C 1.998 178.643 176.600 0.074 0.000 1.051 232 K CA 1.106 57.437 56.287 0.073 0.000 0.952 232 K CB -0.291 32.249 32.500 0.068 0.000 0.736 232 K HN 0.359 nan 8.250 nan 0.000 0.453 233 A N 1.539 124.410 122.820 0.084 0.000 1.855 233 A HA -0.105 4.215 4.320 -0.000 0.000 0.215 233 A C 1.969 179.605 177.584 0.086 0.000 1.191 233 A CA 1.056 53.148 52.037 0.091 0.000 0.613 233 A CB -0.392 18.666 19.000 0.097 0.000 0.829 233 A HN 0.200 nan 8.150 nan 0.000 0.442 234 R N 0.279 120.825 120.500 0.076 0.000 2.120 234 R HA -0.028 4.312 4.340 -0.000 0.000 0.234 234 R C 2.252 178.580 176.300 0.046 0.000 1.123 234 R CA 1.340 57.477 56.100 0.061 0.000 0.975 234 R CB -1.686 28.645 30.300 0.051 0.000 0.866 234 R HN 0.541 nan 8.270 nan 0.000 0.446 235 A N 1.411 124.259 122.820 0.047 0.000 1.851 235 A HA -0.126 4.194 4.320 -0.000 0.000 0.216 235 A C 2.320 179.922 177.584 0.029 0.000 1.195 235 A CA 1.461 53.519 52.037 0.035 0.000 0.622 235 A CB -0.583 18.441 19.000 0.040 0.000 0.831 235 A HN 0.189 nan 8.150 nan 0.000 0.444 236 I N -0.294 120.301 120.570 0.042 0.000 2.127 236 I HA -0.275 3.895 4.170 -0.000 0.000 0.241 236 I C 2.477 178.602 176.117 0.013 0.000 1.075 236 I CA 1.362 62.684 61.300 0.037 0.000 1.334 236 I CB -0.585 37.455 38.000 0.067 0.000 1.040 236 I HN 0.301 nan 8.210 nan 0.000 0.405 237 L N 0.486 121.728 121.223 0.031 0.000 2.079 237 L HA -0.139 4.200 4.340 -0.000 0.000 0.210 237 L C 1.356 178.200 176.870 -0.043 0.000 1.081 237 L CA 1.278 56.116 54.840 -0.003 0.000 0.752 237 L CB -0.909 41.194 42.059 0.072 0.000 0.896 237 L HN 0.425 nan 8.230 nan 0.000 0.433 238 T N -2.093 112.452 114.554 -0.016 0.000 2.782 238 T HA 0.276 4.625 4.350 -0.000 0.000 0.298 238 T C 1.187 175.866 174.700 -0.035 0.000 0.944 238 T CA -0.182 61.903 62.100 -0.025 0.000 1.001 238 T CB 1.105 69.968 68.868 -0.008 0.000 0.932 238 T HN 0.274 nan 8.240 nan 0.000 0.524 239 G N 3.066 111.832 108.800 -0.058 0.000 2.687 239 G HA2 -0.109 3.850 3.960 -0.000 0.000 0.209 239 G HA3 -0.109 3.850 3.960 -0.000 0.000 0.209 239 G C 1.435 176.312 174.900 -0.038 0.000 1.146 239 G CA -0.155 44.910 45.100 -0.058 0.000 0.787 239 G HN 0.600 nan 8.290 nan 0.000 0.532 240 K N 0.443 120.826 120.400 -0.028 0.000 2.155 240 K HA -0.036 4.284 4.320 -0.000 0.000 0.203 240 K C 1.476 178.068 176.600 -0.014 0.000 1.052 240 K CA 0.918 57.193 56.287 -0.020 0.000 0.948 240 K CB -0.397 32.094 32.500 -0.016 0.000 0.728 240 K HN 0.425 nan 8.250 nan 0.000 0.448 241 T N 0.090 114.638 114.554 -0.010 0.000 2.801 241 T HA 0.319 4.669 4.350 -0.000 0.000 0.306 241 T C -0.262 174.436 174.700 -0.004 0.000 1.020 241 T CA -0.602 61.496 62.100 -0.003 0.000 0.948 241 T CB 0.953 69.824 68.868 0.005 0.000 0.962 241 T HN -0.124 nan 8.240 nan 0.000 0.465 242 T N 3.951 118.503 114.554 -0.004 0.000 3.444 242 T HA 0.244 4.594 4.350 -0.000 0.000 0.265 242 T C 0.348 175.050 174.700 0.004 0.000 1.537 242 T CA -0.633 61.465 62.100 -0.003 0.000 1.530 242 T CB 0.225 69.086 68.868 -0.011 0.000 0.958 242 T HN 0.638 nan 8.240 nan 0.000 0.684 243 D N 1.418 121.824 120.400 0.009 0.000 2.348 243 D HA 0.067 4.707 4.640 -0.000 0.000 0.211 243 D C 0.687 176.997 176.300 0.017 0.000 0.998 243 D CA 0.424 54.431 54.000 0.012 0.000 0.873 243 D CB 0.514 41.322 40.800 0.014 0.000 0.925 243 D HN 0.161 nan 8.370 nan 0.000 0.524 244 K N 0.513 120.925 120.400 0.020 0.000 2.426 244 K HA 0.150 4.470 4.320 -0.000 0.000 0.332 244 K C -1.550 175.069 176.600 0.031 0.000 1.275 244 K CA -0.077 56.227 56.287 0.028 0.000 1.121 244 K CB 1.056 33.576 32.500 0.033 0.000 1.395 244 K HN -0.212 nan 8.250 nan 0.000 0.468 245 S N 2.899 118.616 115.700 0.029 0.000 2.690 245 S HA 0.688 5.158 4.470 -0.000 0.000 0.291 245 S C -2.402 172.230 174.600 0.054 0.000 1.138 245 S CA -1.106 57.108 58.200 0.023 0.000 1.013 245 S CB 1.274 64.470 63.200 -0.007 0.000 1.053 245 S HN 0.411 nan 8.310 nan 0.000 0.539 246 P HA 0.265 nan 4.420 nan 0.000 0.285 246 P C -0.898 176.488 177.300 0.144 0.000 1.259 246 P CA -0.386 62.788 63.100 0.124 0.000 0.794 246 P CB 0.368 32.147 31.700 0.131 0.000 0.940 247 F N 3.625 123.627 119.950 0.087 0.000 2.450 247 F HA 0.298 4.825 4.527 -0.000 0.000 0.339 247 F C -0.434 175.457 175.800 0.153 0.000 1.146 247 F CA 0.095 58.150 58.000 0.093 0.000 1.267 247 F CB 0.849 39.898 39.000 0.081 0.000 1.178 247 F HN 0.081 nan 8.300 nan 0.000 0.585 248 V N 6.296 126.085 119.914 -0.208 0.000 2.604 248 V HA 0.371 4.491 4.120 -0.000 0.000 0.305 248 V C -0.409 175.900 176.094 0.359 0.000 1.043 248 V CA -0.867 61.551 62.300 0.197 0.000 0.888 248 V CB 1.640 33.520 31.823 0.095 0.000 0.995 248 V HN 0.455 nan 8.190 nan 0.000 0.429 249 I N 5.800 126.622 120.570 0.419 0.000 2.378 249 I HA 0.395 4.565 4.170 -0.000 0.000 0.291 249 I C -0.080 176.092 176.117 0.092 0.000 0.992 249 I CA -0.184 61.225 61.300 0.182 0.000 1.154 249 I CB 1.175 39.270 38.000 0.157 0.000 1.315 249 I HN 0.949 nan 8.210 nan 0.000 0.448 250 Y N 3.305 123.463 120.300 -0.237 0.000 2.729 250 Y HA 0.411 4.961 4.550 -0.000 0.000 0.266 250 Y C -0.358 175.275 175.900 -0.445 0.000 1.064 250 Y CA -0.818 57.157 58.100 -0.210 0.000 1.251 250 Y CB 0.473 38.909 38.460 -0.040 0.000 1.379 250 Y HN 0.502 nan 8.280 nan 0.000 0.569 251 D N -1.099 118.522 120.400 -1.298 0.000 2.710 251 D HA 0.066 4.706 4.640 -0.000 0.000 0.276 251 D C 0.296 176.078 176.300 -0.863 0.000 1.267 251 D CA -0.533 52.896 54.000 -0.951 0.000 0.772 251 D CB 0.778 41.253 40.800 -0.542 0.000 1.299 251 D HN -0.054 nan 8.370 nan 0.000 0.421 252 M N 0.781 120.167 119.600 -0.356 0.000 2.082 252 M HA -0.152 4.328 4.480 -0.000 0.000 0.258 252 M C 1.662 177.858 176.300 -0.175 0.000 1.069 252 M CA 1.870 57.086 55.300 -0.139 0.000 1.102 252 M CB -1.523 31.081 32.600 0.007 0.000 1.336 252 M HN 0.581 nan 8.290 nan 0.000 0.404 253 N N 0.195 118.781 118.700 -0.191 0.000 2.036 253 N HA -0.135 4.605 4.740 -0.000 0.000 0.195 253 N C 1.552 176.973 175.510 -0.148 0.000 1.037 253 N CA 2.389 55.357 53.050 -0.137 0.000 0.855 253 N CB -0.249 38.168 38.487 -0.117 0.000 1.033 253 N HN 0.260 nan 8.380 nan 0.000 0.423 254 S N 0.367 115.887 115.700 -0.300 0.000 2.351 254 S HA -0.159 4.311 4.470 -0.000 0.000 0.220 254 S C 1.902 176.474 174.600 -0.046 0.000 1.035 254 S CA 1.182 59.288 58.200 -0.157 0.000 1.031 254 S CB -0.780 62.131 63.200 -0.482 0.000 0.928 254 S HN 0.391 nan 8.310 nan 0.000 0.433 255 L N 1.633 122.748 121.223 -0.180 0.000 2.064 255 L HA -0.164 4.176 4.340 -0.000 0.000 0.216 255 L C 2.336 179.168 176.870 -0.063 0.000 1.077 255 L CA 1.962 56.752 54.840 -0.083 0.000 0.766 255 L CB -0.478 41.559 42.059 -0.037 0.000 0.890 255 L HN 0.391 nan 8.230 nan 0.000 0.435 256 M N -1.937 117.625 119.600 -0.063 0.000 2.117 256 M HA -0.227 4.253 4.480 -0.000 0.000 0.262 256 M C 1.768 178.028 176.300 -0.067 0.000 1.065 256 M CA 1.723 56.993 55.300 -0.049 0.000 1.114 256 M CB 0.031 32.609 32.600 -0.037 0.000 1.361 256 M HN 0.292 nan 8.290 nan 0.000 0.408 257 M N -0.773 118.791 119.600 -0.059 0.000 2.506 257 M HA 0.109 4.588 4.480 -0.000 0.000 0.260 257 M C 2.099 178.222 176.300 -0.295 0.000 1.104 257 M CA 1.001 56.257 55.300 -0.073 0.000 1.112 257 M CB -1.719 30.925 32.600 0.075 0.000 1.401 257 M HN 0.405 nan 8.290 nan 0.000 0.473 258 G N 0.727 109.274 108.800 -0.421 0.000 2.586 258 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.215 258 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.215 258 G C 1.299 175.947 174.900 -0.421 0.000 1.128 258 G CA 0.331 44.976 45.100 -0.759 0.000 0.774 258 G HN 0.536 nan 8.290 nan 0.000 0.543 259 E N -0.268 119.783 120.200 -0.249 0.000 2.489 259 E HA 0.030 4.380 4.350 -0.000 0.000 0.193 259 E C 0.598 177.113 176.600 -0.141 0.000 1.057 259 E CA -0.083 56.223 56.400 -0.157 0.000 0.866 259 E CB 0.272 29.911 29.700 -0.101 0.000 0.916 259 E HN 0.232 nan 8.360 nan 0.000 0.500 260 D N 0.740 121.032 120.400 -0.180 0.000 2.413 260 D HA 0.072 4.712 4.640 -0.000 0.000 0.237 260 D C -0.359 175.871 176.300 -0.117 0.000 1.171 260 D CA 0.353 54.282 54.000 -0.118 0.000 0.839 260 D CB 0.149 40.895 40.800 -0.089 0.000 0.950 260 D HN -0.170 nan 8.370 nan 0.000 0.499 278 A N 0.846 123.570 122.820 -0.161 0.000 2.084 278 A HA -0.035 4.285 4.320 -0.000 0.000 0.221 278 A C 1.885 179.276 177.584 -0.323 0.000 1.161 278 A CA 2.248 54.129 52.037 -0.260 0.000 0.653 278 A CB -0.544 18.206 19.000 -0.417 0.000 0.802 278 A HN 0.603 nan 8.150 nan 0.000 0.457 279 I N -0.672 119.716 120.570 -0.304 0.000 2.206 279 I HA -0.117 4.053 4.170 -0.000 0.000 0.239 279 I C 2.459 178.663 176.117 0.145 0.000 1.078 279 I CA 1.246 62.469 61.300 -0.128 0.000 1.367 279 I CB -1.370 36.560 38.000 -0.118 0.000 1.078 279 I HN 0.323 nan 8.210 nan 0.000 0.413 280 R N 0.625 121.167 120.500 0.071 0.000 2.159 280 R HA -0.087 4.252 4.340 -0.000 0.000 0.237 280 R C 2.206 178.569 176.300 0.104 0.000 1.131 280 R CA 1.068 57.220 56.100 0.087 0.000 0.982 280 R CB -0.310 30.011 30.300 0.036 0.000 0.868 280 R HN 0.357 nan 8.270 nan 0.000 0.453 281 I N -0.270 120.371 120.570 0.118 0.000 2.439 281 I HA -0.230 3.940 4.170 -0.000 0.000 0.251 281 I C 1.976 178.208 176.117 0.192 0.000 1.139 281 I CA 0.919 62.296 61.300 0.129 0.000 1.438 281 I CB -0.148 37.919 38.000 0.112 0.000 1.085 281 I HN 0.090 nan 8.210 nan 0.000 0.427 282 F N 1.824 121.855 119.950 0.135 0.000 2.163 282 F HA -0.178 4.348 4.527 -0.000 0.000 0.297 282 F C 2.475 178.364 175.800 0.149 0.000 1.094 282 F CA 1.382 59.504 58.000 0.204 0.000 1.290 282 F CB -0.180 39.063 39.000 0.406 0.000 1.017 282 F HN 0.013 nan 8.300 nan 0.000 0.483 283 Q N 0.389 120.289 119.800 0.166 0.000 2.515 283 Q HA 0.021 4.361 4.340 -0.000 0.000 0.212 283 Q C 2.175 178.185 176.000 0.018 0.000 0.970 283 Q CA 0.888 56.727 55.803 0.060 0.000 0.941 283 Q CB -0.792 28.032 28.738 0.145 0.000 0.998 283 Q HN 0.598 nan 8.270 nan 0.000 0.518 284 G N 0.560 109.367 108.800 0.011 0.000 2.471 284 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.211 284 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.211 284 G C 1.608 176.550 174.900 0.070 0.000 1.194 284 G CA 0.643 45.758 45.100 0.025 0.000 0.816 284 G HN 0.476 nan 8.290 nan 0.000 0.545 285 C N 0.399 119.687 119.300 -0.021 0.000 2.401 285 C HA -0.108 4.352 4.460 -0.000 0.000 0.276 285 C C 2.677 177.592 174.990 -0.124 0.000 1.233 285 C CA 1.061 60.038 59.018 -0.068 0.000 1.753 285 C CB -1.352 26.312 27.740 -0.126 0.000 2.029 285 C HN 0.531 nan 8.230 nan 0.000 0.478 286 Q N 0.131 119.790 119.800 -0.235 0.000 2.002 286 Q HA -0.219 4.121 4.340 -0.000 0.000 0.204 286 Q C 2.122 178.066 176.000 -0.092 0.000 0.988 286 Q CA 2.112 57.781 55.803 -0.224 0.000 0.843 286 Q CB -0.356 28.208 28.738 -0.291 0.000 0.908 286 Q HN 0.763 nan 8.270 nan 0.000 0.420 287 F N 1.351 121.206 119.950 -0.157 0.000 2.069 287 F HA -0.281 4.246 4.527 -0.000 0.000 0.298 287 F C 2.316 178.027 175.800 -0.149 0.000 1.113 287 F CA 1.977 59.897 58.000 -0.133 0.000 1.214 287 F CB -0.412 38.546 39.000 -0.070 0.000 0.978 287 F HN -0.010 nan 8.300 nan 0.000 0.474 288 R N 1.486 121.973 120.500 -0.022 0.000 2.094 288 R HA -0.195 4.145 4.340 -0.000 0.000 0.239 288 R C 2.317 178.425 176.300 -0.319 0.000 1.137 288 R CA 2.503 58.482 56.100 -0.202 0.000 0.943 288 R CB -1.441 28.878 30.300 0.031 0.000 0.850 288 R HN 0.517 nan 8.270 nan 0.000 0.433 289 S N -0.479 115.067 115.700 -0.256 0.000 2.383 289 S HA -0.128 4.342 4.470 -0.000 0.000 0.229 289 S C 2.165 176.550 174.600 -0.358 0.000 1.030 289 S CA 1.328 59.349 58.200 -0.298 0.000 1.002 289 S CB -0.838 62.204 63.200 -0.262 0.000 0.829 289 S HN 0.136 nan 8.310 nan 0.000 0.467 290 V N 2.702 122.367 119.914 -0.415 0.000 2.332 290 V HA -0.215 3.905 4.120 -0.000 0.000 0.248 290 V C 2.678 178.535 176.094 -0.395 0.000 1.055 290 V CA 2.178 64.199 62.300 -0.464 0.000 1.038 290 V CB -0.806 30.608 31.823 -0.681 0.000 0.651 290 V HN 0.584 nan 8.190 nan 0.000 0.450 291 E N 0.169 120.098 120.200 -0.452 0.000 2.152 291 E HA -0.105 4.245 4.350 -0.000 0.000 0.192 291 E C 2.249 178.701 176.600 -0.247 0.000 0.983 291 E CA 1.104 57.289 56.400 -0.359 0.000 0.818 291 E CB -0.284 29.146 29.700 -0.449 0.000 0.758 291 E HN 0.610 nan 8.360 nan 0.000 0.467 292 A N 0.992 123.655 122.820 -0.262 0.000 2.014 292 A HA -0.068 4.252 4.320 -0.000 0.000 0.218 292 A C 2.421 179.884 177.584 -0.201 0.000 1.163 292 A CA 0.653 52.562 52.037 -0.213 0.000 0.652 292 A CB -0.305 18.538 19.000 -0.263 0.000 0.808 292 A HN 0.086 nan 8.150 nan 0.000 0.449 293 V N 0.048 119.813 119.914 -0.250 0.000 2.307 293 V HA -0.307 3.813 4.120 -0.000 0.000 0.245 293 V C 2.633 178.641 176.094 -0.144 0.000 1.045 293 V CA 2.230 64.392 62.300 -0.231 0.000 1.024 293 V CB -0.886 30.780 31.823 -0.261 0.000 0.651 293 V HN 0.660 nan 8.190 nan 0.000 0.449 294 Q N -0.166 119.546 119.800 -0.145 0.000 2.045 294 Q HA -0.317 4.023 4.340 -0.000 0.000 0.206 294 Q C 2.237 178.198 176.000 -0.065 0.000 0.991 294 Q CA 2.314 58.054 55.803 -0.104 0.000 0.851 294 Q CB -0.303 28.363 28.738 -0.121 0.000 0.911 294 Q HN 0.677 nan 8.270 nan 0.000 0.418 295 E N 0.593 120.769 120.200 -0.040 0.000 2.038 295 E HA -0.195 4.154 4.350 -0.000 0.000 0.195 295 E C 1.964 178.642 176.600 0.129 0.000 1.000 295 E CA 1.275 57.691 56.400 0.027 0.000 0.803 295 E CB -0.153 29.649 29.700 0.170 0.000 0.750 295 E HN 0.331 nan 8.360 nan 0.000 0.448 296 I N 0.675 121.367 120.570 0.203 0.000 2.286 296 I HA -0.281 3.889 4.170 -0.000 0.000 0.248 296 I C 2.342 178.506 176.117 0.079 0.000 1.115 296 I CA 0.978 62.418 61.300 0.233 0.000 1.392 296 I CB -0.392 37.633 38.000 0.042 0.000 1.065 296 I HN 0.158 nan 8.210 nan 0.000 0.418 297 T N 0.097 114.643 114.554 -0.013 0.000 2.595 297 T HA -0.279 4.071 4.350 -0.000 0.000 0.264 297 T C 1.845 176.507 174.700 -0.063 0.000 1.058 297 T CA 1.892 63.960 62.100 -0.053 0.000 1.166 297 T CB -0.308 68.533 68.868 -0.045 0.000 0.863 297 T HN 0.448 nan 8.240 nan 0.000 0.415 298 E N -0.389 119.779 120.200 -0.053 0.000 2.114 298 E HA -0.258 4.092 4.350 -0.000 0.000 0.199 298 E C 2.050 178.597 176.600 -0.089 0.000 1.008 298 E CA 1.462 57.820 56.400 -0.070 0.000 0.810 298 E CB -0.304 29.343 29.700 -0.088 0.000 0.739 298 E HN 0.632 nan 8.360 nan 0.000 0.456 299 Y N 0.572 120.737 120.300 -0.225 0.000 2.224 299 Y HA -0.170 4.380 4.550 -0.000 0.000 0.289 299 Y C 2.025 177.810 175.900 -0.191 0.000 1.146 299 Y CA 1.502 59.455 58.100 -0.245 0.000 1.182 299 Y CB -0.607 37.705 38.460 -0.247 0.000 0.983 299 Y HN 0.159 nan 8.280 nan 0.000 0.524 300 A N 0.517 123.139 122.820 -0.329 0.000 1.877 300 A HA -0.213 4.107 4.320 -0.000 0.000 0.216 300 A C 2.226 179.499 177.584 -0.518 0.000 1.186 300 A CA 1.985 53.628 52.037 -0.657 0.000 0.620 300 A CB -0.623 17.837 19.000 -0.900 0.000 0.822 300 A HN 0.507 nan 8.150 nan 0.000 0.443 301 K N 0.465 120.738 120.400 -0.212 0.000 2.089 301 K HA -0.191 4.129 4.320 -0.000 0.000 0.210 301 K C 2.175 178.765 176.600 -0.016 0.000 1.048 301 K CA 1.831 58.134 56.287 0.027 0.000 0.926 301 K CB -0.326 32.189 32.500 0.025 0.000 0.714 301 K HN 0.651 nan 8.250 nan 0.000 0.448 302 S N 0.797 116.413 115.700 -0.140 0.000 2.555 302 S HA -0.009 4.461 4.470 -0.000 0.000 0.230 302 S C 0.746 175.299 174.600 -0.078 0.000 0.978 302 S CA -0.029 58.113 58.200 -0.096 0.000 0.934 302 S CB -0.572 62.531 63.200 -0.161 0.000 0.766 302 S HN 0.147 nan 8.310 nan 0.000 0.533 303 I N 2.696 123.154 120.570 -0.185 0.000 2.436 303 I HA 0.247 4.417 4.170 -0.000 0.000 0.289 303 I C -2.457 173.705 176.117 0.075 0.000 1.083 303 I CA -2.378 58.858 61.300 -0.107 0.000 1.372 303 I CB 0.183 38.066 38.000 -0.196 0.000 1.408 303 I HN -0.081 nan 8.210 nan 0.000 0.516 304 P HA -0.071 nan 4.420 nan 0.000 0.247 304 P C 0.902 178.251 177.300 0.080 0.000 1.141 304 P CA 1.089 64.241 63.100 0.086 0.000 0.858 304 P CB 0.207 31.955 31.700 0.080 0.000 0.804 305 G N 3.181 112.026 108.800 0.075 0.000 2.424 305 G HA2 -0.353 3.606 3.960 -0.000 0.000 0.207 305 G HA3 -0.353 3.606 3.960 -0.000 0.000 0.207 305 G C 0.937 175.877 174.900 0.066 0.000 1.061 305 G CA 0.089 45.223 45.100 0.057 0.000 0.657 305 G HN 0.444 nan 8.290 nan 0.000 0.508 306 F N 2.628 122.567 119.950 -0.019 0.000 2.063 306 F HA -0.206 4.321 4.527 -0.000 0.000 0.298 306 F C 2.778 178.565 175.800 -0.022 0.000 1.105 306 F CA 3.759 61.745 58.000 -0.023 0.000 1.215 306 F CB -0.281 38.695 39.000 -0.040 0.000 0.972 306 F HN 0.553 nan 8.300 nan 0.000 0.483 307 V N -1.538 118.408 119.914 0.053 0.000 3.305 307 V HA -0.115 4.005 4.120 -0.000 0.000 0.269 307 V C 1.411 177.443 176.094 -0.104 0.000 1.157 307 V CA 1.648 63.921 62.300 -0.045 0.000 1.157 307 V CB -1.049 30.809 31.823 0.058 0.000 0.772 307 V HN 0.387 nan 8.190 nan 0.000 0.498 308 N N 0.554 119.195 118.700 -0.097 0.000 2.392 308 N HA 0.262 5.002 4.740 -0.000 0.000 0.177 308 N C 0.721 176.163 175.510 -0.114 0.000 1.066 308 N CA 0.244 53.246 53.050 -0.081 0.000 0.895 308 N CB 0.198 38.658 38.487 -0.045 0.000 0.988 308 N HN 0.468 nan 8.380 nan 0.000 0.457 309 L N 0.839 121.950 121.223 -0.187 0.000 2.475 309 L HA 0.097 4.437 4.340 -0.000 0.000 0.250 309 L C 0.616 177.382 176.870 -0.173 0.000 1.224 309 L CA -0.619 54.111 54.840 -0.185 0.000 0.821 309 L CB 0.149 42.057 42.059 -0.252 0.000 1.141 309 L HN -0.016 nan 8.230 nan 0.000 0.494 310 D N 0.306 120.629 120.400 -0.128 0.000 2.487 310 D HA -0.037 4.603 4.640 -0.000 0.000 0.243 310 D C 1.122 177.351 176.300 -0.120 0.000 1.154 310 D CA 0.234 54.175 54.000 -0.098 0.000 0.876 310 D CB 0.763 41.524 40.800 -0.065 0.000 1.161 310 D HN 0.462 nan 8.370 nan 0.000 0.478 311 L N 4.581 125.745 121.223 -0.098 0.000 2.085 311 L HA -0.333 4.007 4.340 -0.000 0.000 0.218 311 L C 1.529 178.356 176.870 -0.072 0.000 1.080 311 L CA 1.593 56.380 54.840 -0.089 0.000 0.776 311 L CB -0.279 41.748 42.059 -0.054 0.000 0.891 311 L HN 0.547 nan 8.230 nan 0.000 0.437 312 N N 0.099 118.768 118.700 -0.051 0.000 2.039 312 N HA -0.210 4.530 4.740 -0.000 0.000 0.193 312 N C 1.426 176.921 175.510 -0.025 0.000 1.044 312 N CA 1.932 54.967 53.050 -0.026 0.000 0.847 312 N CB -0.581 37.898 38.487 -0.013 0.000 1.030 312 N HN 0.423 nan 8.380 nan 0.000 0.422 313 D N 1.322 121.696 120.400 -0.044 0.000 2.172 313 D HA -0.159 4.481 4.640 -0.000 0.000 0.196 313 D C 2.064 178.331 176.300 -0.056 0.000 0.999 313 D CA 1.012 54.988 54.000 -0.039 0.000 0.856 313 D CB -0.277 40.483 40.800 -0.068 0.000 0.934 313 D HN 0.395 nan 8.370 nan 0.000 0.453 314 Q N -0.133 119.570 119.800 -0.162 0.000 2.030 314 Q HA -0.112 4.227 4.340 -0.000 0.000 0.204 314 Q C 2.342 178.384 176.000 0.069 0.000 0.986 314 Q CA 1.114 56.787 55.803 -0.217 0.000 0.843 314 Q CB -0.108 28.422 28.738 -0.346 0.000 0.904 314 Q HN 0.191 nan 8.270 nan 0.000 0.420 315 V N 0.642 120.573 119.914 0.028 0.000 2.568 315 V HA -0.257 3.863 4.120 -0.000 0.000 0.253 315 V C 2.081 178.208 176.094 0.055 0.000 1.072 315 V CA 2.025 64.351 62.300 0.044 0.000 1.084 315 V CB -0.759 31.072 31.823 0.013 0.000 0.676 315 V HN 0.441 nan 8.190 nan 0.000 0.469 316 T N 0.234 114.838 114.554 0.083 0.000 2.809 316 T HA 0.005 4.355 4.350 -0.000 0.000 0.260 316 T C 1.878 176.707 174.700 0.215 0.000 1.039 316 T CA 1.229 63.421 62.100 0.153 0.000 1.141 316 T CB -0.198 68.777 68.868 0.178 0.000 0.869 316 T HN 0.308 nan 8.240 nan 0.000 0.437 317 L N 0.737 122.083 121.223 0.205 0.000 2.042 317 L HA -0.057 4.283 4.340 -0.000 0.000 0.210 317 L C 2.552 179.523 176.870 0.168 0.000 1.076 317 L CA 1.163 56.140 54.840 0.228 0.000 0.749 317 L CB -0.698 41.556 42.059 0.326 0.000 0.893 317 L HN 0.242 nan 8.230 nan 0.000 0.432 318 L N -0.006 121.313 121.223 0.159 0.000 2.083 318 L HA -0.230 4.110 4.340 -0.000 0.000 0.209 318 L C 2.742 179.596 176.870 -0.027 0.000 1.083 318 L CA 1.240 56.110 54.840 0.050 0.000 0.752 318 L CB -0.453 41.643 42.059 0.062 0.000 0.899 318 L HN 0.278 nan 8.230 nan 0.000 0.433 319 K N 0.949 121.321 120.400 -0.047 0.000 1.987 319 K HA -0.237 4.083 4.320 -0.000 0.000 0.216 319 K C 1.405 177.849 176.600 -0.259 0.000 1.051 319 K CA 1.996 58.154 56.287 -0.216 0.000 0.942 319 K CB -0.719 31.579 32.500 -0.337 0.000 0.722 319 K HN 0.245 nan 8.250 nan 0.000 0.444 320 Y N -0.664 119.649 120.300 0.022 0.000 2.537 320 Y HA 0.289 4.838 4.550 -0.000 0.000 0.303 320 Y C 1.582 177.489 175.900 0.012 0.000 1.176 320 Y CA 0.130 58.248 58.100 0.029 0.000 1.273 320 Y CB 0.443 38.922 38.460 0.031 0.000 1.110 320 Y HN 0.322 nan 8.280 nan 0.000 0.518 321 G N -1.716 107.132 108.800 0.081 0.000 2.707 321 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.198 321 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.198 321 G C 1.356 176.213 174.900 -0.073 0.000 1.065 321 G CA 0.396 45.507 45.100 0.018 0.000 0.763 321 G HN 0.200 nan 8.290 nan 0.000 0.625 322 V N 1.246 121.079 119.914 -0.134 0.000 2.278 322 V HA -0.298 3.821 4.120 -0.000 0.000 0.251 322 V C 2.520 178.349 176.094 -0.442 0.000 1.062 322 V CA 3.082 65.206 62.300 -0.292 0.000 1.038 322 V CB -0.483 31.108 31.823 -0.387 0.000 0.646 322 V HN 0.550 nan 8.190 nan 0.000 0.447 323 H N 0.147 119.024 119.070 -0.321 0.000 2.333 323 H HA -0.017 4.539 4.556 -0.000 0.000 0.302 323 H C 2.279 177.328 175.328 -0.465 0.000 1.075 323 H CA 1.604 57.338 56.048 -0.523 0.000 1.348 323 H CB -0.236 29.293 29.762 -0.389 0.000 1.393 323 H HN 0.529 nan 8.280 nan 0.000 0.509 324 E N 0.284 120.447 120.200 -0.062 0.000 2.284 324 E HA -0.186 4.164 4.350 -0.000 0.000 0.200 324 E C 1.725 178.275 176.600 -0.083 0.000 1.008 324 E CA 1.133 57.520 56.400 -0.021 0.000 0.829 324 E CB -0.046 29.654 29.700 -0.000 0.000 0.744 324 E HN 0.560 nan 8.360 nan 0.000 0.491 325 I N 0.400 120.869 120.570 -0.168 0.000 2.628 325 I HA -0.129 4.041 4.170 -0.000 0.000 0.255 325 I C 2.326 178.294 176.117 -0.248 0.000 1.119 325 I CA 0.351 61.552 61.300 -0.164 0.000 1.448 325 I CB 0.017 37.923 38.000 -0.158 0.000 1.133 325 I HN 0.042 nan 8.210 nan 0.000 0.438 326 I N 0.342 120.664 120.570 -0.413 0.000 2.423 326 I HA -0.319 3.851 4.170 -0.000 0.000 0.254 326 I C 2.017 177.933 176.117 -0.334 0.000 1.151 326 I CA 1.623 62.643 61.300 -0.466 0.000 1.421 326 I CB -0.217 37.386 38.000 -0.662 0.000 1.079 326 I HN 0.253 nan 8.210 nan 0.000 0.431 327 Y N 0.112 120.357 120.300 -0.092 0.000 2.544 327 Y HA -0.038 4.512 4.550 -0.000 0.000 0.286 327 Y C 2.624 178.534 175.900 0.017 0.000 1.141 327 Y CA 0.426 58.504 58.100 -0.037 0.000 1.299 327 Y CB -1.131 37.302 38.460 -0.044 0.000 1.030 327 Y HN 0.078 nan 8.280 nan 0.000 0.543 328 T N -0.198 114.389 114.554 0.056 0.000 2.814 328 T HA -0.087 4.263 4.350 -0.000 0.000 0.254 328 T C 2.047 176.729 174.700 -0.030 0.000 1.037 328 T CA 1.121 63.191 62.100 -0.049 0.000 1.143 328 T CB -0.136 68.750 68.868 0.029 0.000 0.866 328 T HN 0.120 nan 8.240 nan 0.000 0.431 329 M N 0.846 120.403 119.600 -0.072 0.000 2.202 329 M HA -0.005 4.475 4.480 -0.000 0.000 0.262 329 M C 2.282 178.552 176.300 -0.050 0.000 1.063 329 M CA 1.121 56.357 55.300 -0.106 0.000 1.097 329 M CB -1.249 31.185 32.600 -0.278 0.000 1.382 329 M HN 0.175 nan 8.290 nan 0.000 0.413 330 L N 0.861 122.068 121.223 -0.027 0.000 2.141 330 L HA -0.026 4.314 4.340 -0.000 0.000 0.209 330 L C 2.620 179.497 176.870 0.012 0.000 1.094 330 L CA 1.662 56.504 54.840 0.002 0.000 0.763 330 L CB -0.785 41.311 42.059 0.061 0.000 0.908 330 L HN 0.249 nan 8.230 nan 0.000 0.437 331 A N -1.250 121.580 122.820 0.018 0.000 1.972 331 A HA -0.159 4.161 4.320 -0.000 0.000 0.219 331 A C 2.229 179.858 177.584 0.075 0.000 1.169 331 A CA 1.538 53.585 52.037 0.018 0.000 0.635 331 A CB -0.826 18.149 19.000 -0.040 0.000 0.810 331 A HN 0.584 nan 8.150 nan 0.000 0.446 332 S N -0.954 114.797 115.700 0.086 0.000 2.650 332 S HA 0.288 4.758 4.470 -0.000 0.000 0.219 332 S C 0.936 175.590 174.600 0.091 0.000 0.960 332 S CA 0.263 58.522 58.200 0.098 0.000 0.925 332 S CB -0.124 63.141 63.200 0.109 0.000 0.775 332 S HN 0.416 nan 8.310 nan 0.000 0.525 333 L N -0.027 121.246 121.223 0.084 0.000 3.016 333 L HA 0.474 4.814 4.340 -0.000 0.000 0.267 333 L C 0.097 177.053 176.870 0.143 0.000 1.182 333 L CA 0.184 55.086 54.840 0.102 0.000 0.997 333 L CB 0.135 42.233 42.059 0.065 0.000 1.354 333 L HN 0.364 nan 8.230 nan 0.000 0.569 334 M N 0.285 119.971 119.600 0.143 0.000 2.777 334 M HA 0.387 4.867 4.480 -0.000 0.000 0.307 334 M C -1.006 175.436 176.300 0.237 0.000 1.228 334 M CA -0.599 54.828 55.300 0.211 0.000 0.871 334 M CB 2.361 35.062 32.600 0.168 0.000 1.721 334 M HN 0.049 nan 8.290 nan 0.000 0.487 335 N N -1.577 117.305 118.700 0.304 0.000 2.636 335 N HA 0.257 4.997 4.740 -0.000 0.000 0.261 335 N C -0.447 175.205 175.510 0.236 0.000 1.195 335 N CA -0.868 52.326 53.050 0.241 0.000 0.902 335 N CB 0.981 39.610 38.487 0.237 0.000 1.627 335 N HN 0.350 nan 8.380 nan 0.000 0.491 336 K N 0.194 120.685 120.400 0.151 0.000 2.169 336 K HA -0.235 4.085 4.320 -0.000 0.000 0.213 336 K C 0.160 176.746 176.600 -0.023 0.000 1.050 336 K CA 2.178 58.508 56.287 0.072 0.000 0.935 336 K CB -0.464 32.066 32.500 0.050 0.000 0.722 336 K HN 0.714 nan 8.250 nan 0.000 0.468 337 D N -0.980 119.466 120.400 0.076 0.000 2.249 337 D HA 0.038 4.678 4.640 -0.000 0.000 0.205 337 D C 1.238 177.579 176.300 0.069 0.000 0.962 337 D CA 0.978 55.032 54.000 0.090 0.000 0.860 337 D CB 0.484 41.402 40.800 0.198 0.000 0.955 337 D HN 0.342 nan 8.370 nan 0.000 0.505 338 G N -0.627 108.243 108.800 0.117 0.000 2.427 338 G HA2 0.397 4.357 3.960 -0.000 0.000 0.306 338 G HA3 0.397 4.357 3.960 -0.000 0.000 0.306 338 G C -2.047 172.751 174.900 -0.170 0.000 1.280 338 G CA -0.361 44.545 45.100 -0.323 0.000 0.837 338 G HN 0.042 nan 8.290 nan 0.000 0.482 339 V N -0.173 119.434 119.914 -0.511 0.000 2.925 339 V HA 0.703 4.822 4.120 -0.000 0.000 0.311 339 V C -0.441 175.539 176.094 -0.189 0.000 1.104 339 V CA -0.831 61.394 62.300 -0.125 0.000 0.954 339 V CB 1.852 33.698 31.823 0.039 0.000 1.022 339 V HN 0.775 nan 8.190 nan 0.000 0.427 340 L N 5.873 127.156 121.223 0.099 0.000 2.436 340 L HA 0.593 4.933 4.340 -0.000 0.000 0.265 340 L C -0.040 176.900 176.870 0.117 0.000 1.168 340 L CA -0.028 54.927 54.840 0.192 0.000 0.815 340 L CB 1.232 43.423 42.059 0.219 0.000 1.109 340 L HN 0.701 nan 8.230 nan 0.000 0.462 341 I N -1.621 119.032 120.570 0.138 0.000 3.102 341 I HA 0.400 4.570 4.170 -0.000 0.000 0.310 341 I C 0.080 176.263 176.117 0.110 0.000 1.246 341 I CA -0.816 60.549 61.300 0.109 0.000 0.979 341 I CB 2.127 40.190 38.000 0.105 0.000 1.267 341 I HN 0.576 nan 8.210 nan 0.000 0.451 342 S N 2.571 118.329 115.700 0.097 0.000 3.628 342 S HA -0.203 4.267 4.470 -0.000 0.000 0.373 342 S C 0.610 175.261 174.600 0.085 0.000 0.968 342 S CA 1.694 59.946 58.200 0.087 0.000 1.215 342 S CB -1.492 61.745 63.200 0.062 0.000 0.912 342 S HN 1.123 nan 8.310 nan 0.000 0.495 343 E N -1.982 118.268 120.200 0.083 0.000 3.927 343 E HA -0.242 4.108 4.350 -0.000 0.000 0.330 343 E C 0.924 177.572 176.600 0.080 0.000 0.751 343 E CA 0.926 57.368 56.400 0.071 0.000 1.254 343 E CB -1.735 28.002 29.700 0.062 0.000 1.643 343 E HN 1.904 nan 8.360 nan 0.000 0.430 344 G N -0.269 108.592 108.800 0.102 0.000 2.179 344 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.220 344 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.220 344 G C 0.607 175.589 174.900 0.136 0.000 0.990 344 G CA 0.457 45.631 45.100 0.124 0.000 0.646 344 G HN 0.297 nan 8.290 nan 0.000 0.517 345 Q N 0.016 119.890 119.800 0.123 0.000 2.119 345 Q HA 0.226 4.565 4.340 -0.000 0.000 0.201 345 Q C 1.803 177.914 176.000 0.185 0.000 0.972 345 Q CA 1.152 57.032 55.803 0.128 0.000 0.847 345 Q CB 0.042 28.837 28.738 0.095 0.000 0.903 345 Q HN 0.621 nan 8.270 nan 0.000 0.433 346 G N -0.552 108.367 108.800 0.198 0.000 2.521 346 G HA2 0.496 4.456 3.960 -0.000 0.000 0.323 346 G HA3 0.496 4.456 3.960 -0.000 0.000 0.323 346 G C -1.586 173.529 174.900 0.358 0.000 1.211 346 G CA -0.503 44.762 45.100 0.274 0.000 0.979 346 G HN 0.169 nan 8.290 nan 0.000 0.490 347 F N 0.584 120.656 119.950 0.204 0.000 3.051 347 F HA 0.515 5.041 4.527 -0.000 0.000 0.363 347 F C -0.376 175.555 175.800 0.218 0.000 1.257 347 F CA -0.890 57.220 58.000 0.185 0.000 1.126 347 F CB 1.542 40.628 39.000 0.144 0.000 1.476 347 F HN 0.435 nan 8.300 nan 0.000 0.576 348 M N 4.648 124.182 119.600 -0.109 0.000 2.249 348 M HA 0.404 4.884 4.480 -0.000 0.000 0.351 348 M C -0.304 175.857 176.300 -0.231 0.000 1.180 348 M CA 0.044 55.355 55.300 0.018 0.000 1.127 348 M CB 1.206 33.889 32.600 0.138 0.000 1.546 348 M HN 0.645 nan 8.290 nan 0.000 0.461 349 T N 3.771 118.371 114.554 0.077 0.000 2.889 349 T HA 0.243 4.593 4.350 -0.000 0.000 0.291 349 T C 0.965 175.675 174.700 0.016 0.000 0.995 349 T CA -0.676 61.459 62.100 0.057 0.000 1.092 349 T CB 1.429 70.435 68.868 0.230 0.000 0.954 349 T HN 0.761 nan 8.240 nan 0.000 0.506 350 R N 1.261 121.611 120.500 -0.250 0.000 2.097 350 R HA -0.201 4.139 4.340 -0.000 0.000 0.236 350 R C 2.078 178.310 176.300 -0.113 0.000 1.135 350 R CA 1.961 57.756 56.100 -0.508 0.000 0.934 350 R CB -0.216 29.524 30.300 -0.933 0.000 0.846 350 R HN 0.699 nan 8.270 nan 0.000 0.431 351 E N -0.158 120.021 120.200 -0.035 0.000 2.068 351 E HA -0.255 4.095 4.350 -0.000 0.000 0.207 351 E C 1.591 178.289 176.600 0.164 0.000 1.032 351 E CA 1.996 58.437 56.400 0.067 0.000 0.839 351 E CB -0.514 29.245 29.700 0.098 0.000 0.758 351 E HN 0.370 nan 8.360 nan 0.000 0.457 352 F N 0.638 120.621 119.950 0.054 0.000 2.065 352 F HA -0.199 4.328 4.527 -0.000 0.000 0.298 352 F C 1.862 177.707 175.800 0.077 0.000 1.112 352 F CA 1.570 59.610 58.000 0.067 0.000 1.212 352 F CB -0.691 38.355 39.000 0.077 0.000 0.975 352 F HN 0.029 nan 8.300 nan 0.000 0.476 353 L N 0.347 121.530 121.223 -0.066 0.000 1.989 353 L HA -0.262 4.078 4.340 -0.000 0.000 0.211 353 L C 2.376 179.227 176.870 -0.032 0.000 1.071 353 L CA 1.988 56.758 54.840 -0.116 0.000 0.749 353 L CB -0.941 41.191 42.059 0.122 0.000 0.890 353 L HN 0.048 nan 8.230 nan 0.000 0.431 354 K N 0.432 120.856 120.400 0.040 0.000 2.664 354 K HA -0.101 4.219 4.320 -0.000 0.000 0.193 354 K C 0.851 177.465 176.600 0.025 0.000 1.028 354 K CA 0.947 57.263 56.287 0.047 0.000 1.005 354 K CB -0.024 32.503 32.500 0.044 0.000 0.815 354 K HN 0.400 nan 8.250 nan 0.000 0.496 355 S N -0.899 114.797 115.700 -0.008 0.000 3.031 355 S HA 0.251 4.721 4.470 -0.000 0.000 0.253 355 S C -0.071 174.504 174.600 -0.042 0.000 0.996 355 S CA -0.865 57.337 58.200 0.005 0.000 1.098 355 S CB 0.010 63.250 63.200 0.067 0.000 1.042 355 S HN 0.050 nan 8.310 nan 0.000 0.593 356 L N 2.060 123.234 121.223 -0.081 0.000 2.399 356 L HA 0.509 4.849 4.340 -0.000 0.000 0.265 356 L C 1.079 177.938 176.870 -0.020 0.000 1.089 356 L CA -1.156 53.626 54.840 -0.096 0.000 0.802 356 L CB 0.624 42.612 42.059 -0.118 0.000 1.180 356 L HN 0.306 nan 8.230 nan 0.000 0.454 357 R N 2.249 122.718 120.500 -0.053 0.000 2.652 357 R HA -0.189 4.151 4.340 -0.000 0.000 0.266 357 R C 0.721 177.058 176.300 0.061 0.000 0.866 357 R CA 0.042 56.126 56.100 -0.026 0.000 1.107 357 R CB 0.363 30.590 30.300 -0.121 0.000 0.884 357 R HN 0.609 nan 8.270 nan 0.000 0.421 358 K N 4.369 124.786 120.400 0.029 0.000 2.528 358 K HA -0.250 4.070 4.320 -0.000 0.000 0.204 358 K C -0.745 175.857 176.600 0.004 0.000 0.852 358 K CA 2.585 58.881 56.287 0.015 0.000 0.955 358 K CB -2.028 30.473 32.500 0.003 0.000 1.245 358 K HN 0.640 nan 8.250 nan 0.000 0.546 359 P HA -0.030 nan 4.420 nan 0.000 0.217 359 P C 1.457 178.624 177.300 -0.222 0.000 1.153 359 P CA 1.048 64.068 63.100 -0.134 0.000 0.843 359 P CB -0.176 31.396 31.700 -0.213 0.000 0.794 360 F N 0.851 120.677 119.950 -0.206 0.000 2.664 360 F HA 0.119 4.646 4.527 -0.000 0.000 0.297 360 F C 2.278 178.064 175.800 -0.024 0.000 1.164 360 F CA 1.009 58.952 58.000 -0.094 0.000 1.472 360 F CB -1.442 37.569 39.000 0.017 0.000 1.108 360 F HN 0.003 nan 8.300 nan 0.000 0.596 361 G N -0.771 108.082 108.800 0.088 0.000 3.042 361 G HA2 0.003 3.963 3.960 -0.000 0.000 0.212 361 G HA3 0.003 3.963 3.960 -0.000 0.000 0.212 361 G C 0.490 175.409 174.900 0.033 0.000 1.166 361 G CA 0.082 45.217 45.100 0.058 0.000 0.767 361 G HN 0.312 nan 8.290 nan 0.000 0.546 362 D N -0.714 119.657 120.400 -0.047 0.000 2.433 362 D HA 0.166 4.806 4.640 -0.000 0.000 0.211 362 D C 1.353 177.648 176.300 -0.007 0.000 1.114 362 D CA -0.522 53.445 54.000 -0.055 0.000 0.837 362 D CB 0.246 40.959 40.800 -0.145 0.000 0.984 362 D HN 0.086 nan 8.370 nan 0.000 0.505 363 F N 1.211 121.159 119.950 -0.003 0.000 2.026 363 F HA -0.131 4.396 4.527 -0.000 0.000 0.296 363 F C 2.159 177.980 175.800 0.036 0.000 1.133 363 F CA 1.125 59.123 58.000 -0.004 0.000 1.188 363 F CB -0.312 38.714 39.000 0.045 0.000 0.968 363 F HN -0.052 nan 8.300 nan 0.000 0.476 364 M N -0.705 119.079 119.600 0.306 0.000 2.349 364 M HA -0.091 4.389 4.480 -0.000 0.000 0.266 364 M C 1.966 178.374 176.300 0.180 0.000 1.076 364 M CA 0.886 56.277 55.300 0.152 0.000 1.126 364 M CB -1.267 31.429 32.600 0.160 0.000 1.392 364 M HN 0.082 nan 8.290 nan 0.000 0.440 365 E N 1.670 122.036 120.200 0.276 0.000 2.068 365 E HA -0.183 4.167 4.350 -0.000 0.000 0.207 365 E C -0.806 175.932 176.600 0.229 0.000 1.032 365 E CA 2.293 58.878 56.400 0.308 0.000 0.839 365 E CB -1.448 28.357 29.700 0.175 0.000 0.758 365 E HN 0.268 nan 8.360 nan 0.000 0.457 366 P HA -0.186 nan 4.420 nan 0.000 0.219 366 P C 0.773 178.108 177.300 0.058 0.000 1.146 366 P CA 1.459 64.603 63.100 0.074 0.000 0.808 366 P CB 0.050 31.762 31.700 0.020 0.000 0.779 367 K N -0.121 120.264 120.400 -0.026 0.000 1.985 367 K HA -0.101 4.219 4.320 -0.000 0.000 0.210 367 K C 2.180 178.764 176.600 -0.027 0.000 1.047 367 K CA 1.211 57.434 56.287 -0.107 0.000 0.932 367 K CB -1.541 30.779 32.500 -0.300 0.000 0.716 367 K HN 0.172 nan 8.250 nan 0.000 0.439 368 F N 2.214 122.217 119.950 0.088 0.000 2.087 368 F HA -0.201 4.326 4.527 -0.000 0.000 0.299 368 F C 2.446 178.298 175.800 0.086 0.000 1.100 368 F CA 1.474 59.519 58.000 0.076 0.000 1.226 368 F CB -0.772 38.266 39.000 0.063 0.000 0.983 368 F HN 0.224 nan 8.300 nan 0.000 0.479 369 E N -0.798 119.569 120.200 0.279 0.000 2.086 369 E HA -0.281 4.069 4.350 -0.000 0.000 0.200 369 E C 2.083 178.815 176.600 0.220 0.000 1.012 369 E CA 1.755 58.281 56.400 0.209 0.000 0.812 369 E CB -0.484 29.319 29.700 0.171 0.000 0.743 369 E HN 0.415 nan 8.360 nan 0.000 0.453 370 F N 1.186 121.179 119.950 0.071 0.000 2.098 370 F HA -0.024 4.503 4.527 -0.000 0.000 0.294 370 F C 2.228 178.101 175.800 0.123 0.000 1.107 370 F CA 1.272 59.313 58.000 0.068 0.000 1.234 370 F CB -0.770 38.229 39.000 -0.001 0.000 1.002 370 F HN -0.060 nan 8.300 nan 0.000 0.472 371 A N 0.273 123.002 122.820 -0.153 0.000 1.958 371 A HA -0.214 4.106 4.320 -0.000 0.000 0.221 371 A C 2.383 179.920 177.584 -0.078 0.000 1.178 371 A CA 2.358 54.277 52.037 -0.196 0.000 0.642 371 A CB -1.561 17.430 19.000 -0.015 0.000 0.816 371 A HN 0.342 nan 8.150 nan 0.000 0.453 372 V N 0.886 120.815 119.914 0.025 0.000 2.261 372 V HA -0.303 3.817 4.120 -0.000 0.000 0.246 372 V C 2.577 178.675 176.094 0.006 0.000 1.047 372 V CA 2.558 64.886 62.300 0.047 0.000 1.015 372 V CB -0.654 31.226 31.823 0.094 0.000 0.642 372 V HN 0.880 nan 8.190 nan 0.000 0.446 373 K N -0.937 119.472 120.400 0.015 0.000 2.296 373 K HA -0.101 4.219 4.320 -0.000 0.000 0.200 373 K C 2.103 178.685 176.600 -0.030 0.000 1.048 373 K CA 1.381 57.682 56.287 0.023 0.000 0.966 373 K CB -0.392 32.169 32.500 0.101 0.000 0.754 373 K HN 0.371 nan 8.250 nan 0.000 0.466 374 F N 3.219 122.957 119.950 -0.354 0.000 2.074 374 F HA -0.024 4.503 4.527 0.000 0.000 0.293 374 F C 1.672 177.312 175.800 -0.267 0.000 1.116 374 F CA 1.224 58.955 58.000 -0.449 0.000 1.212 374 F CB -0.346 38.050 39.000 -1.006 0.000 0.998 374 F HN -0.033 nan 8.300 nan 0.000 0.471 375 N N 1.009 119.615 118.700 -0.156 0.000 2.334 375 N HA -0.194 4.546 4.740 -0.000 0.000 0.187 375 N C 1.882 177.284 175.510 -0.180 0.000 1.016 375 N CA 1.131 54.087 53.050 -0.157 0.000 0.879 375 N CB -0.749 37.722 38.487 -0.026 0.000 0.965 375 N HN 0.429 nan 8.380 nan 0.000 0.438 376 A N 1.126 123.851 122.820 -0.157 0.000 1.986 376 A HA -0.110 4.210 4.320 -0.000 0.000 0.220 376 A C 2.284 179.773 177.584 -0.157 0.000 1.171 376 A CA 0.927 52.895 52.037 -0.116 0.000 0.640 376 A CB -0.680 18.273 19.000 -0.078 0.000 0.811 376 A HN 0.273 nan 8.150 nan 0.000 0.451 377 L N -1.137 119.919 121.223 -0.279 0.000 2.265 377 L HA -0.105 4.234 4.340 -0.000 0.000 0.215 377 L C 0.072 176.815 176.870 -0.210 0.000 1.117 377 L CA 0.758 55.423 54.840 -0.291 0.000 0.782 377 L CB -0.588 41.175 42.059 -0.493 0.000 0.914 377 L HN 0.453 nan 8.230 nan 0.000 0.441 378 E N 0.839 120.923 120.200 -0.193 0.000 2.326 378 E HA -0.173 4.177 4.350 -0.000 0.000 0.195 378 E C -0.733 175.855 176.600 -0.020 0.000 1.367 378 E CA 0.311 56.667 56.400 -0.074 0.000 0.666 378 E CB -1.767 27.931 29.700 -0.002 0.000 1.147 378 E HN 0.397 nan 8.360 nan 0.000 0.384 379 L N 1.262 122.405 121.223 -0.133 0.000 2.334 379 L HA 0.496 4.836 4.340 -0.000 0.000 0.276 379 L C 0.582 177.436 176.870 -0.026 0.000 1.014 379 L CA -0.899 53.870 54.840 -0.118 0.000 0.815 379 L CB 1.297 43.185 42.059 -0.284 0.000 1.268 379 L HN 0.190 nan 8.230 nan 0.000 0.428 380 D N -0.995 119.411 120.400 0.010 0.000 2.340 380 D HA 0.164 4.804 4.640 -0.000 0.000 0.243 380 D C 0.350 176.613 176.300 -0.062 0.000 0.988 380 D CA -0.638 53.362 54.000 -0.000 0.000 0.959 380 D CB 1.213 42.012 40.800 -0.001 0.000 1.226 380 D HN 0.436 nan 8.370 nan 0.000 0.509 381 D N 0.076 120.459 120.400 -0.029 0.000 2.157 381 D HA -0.278 4.362 4.640 -0.000 0.000 0.191 381 D C 1.849 177.914 176.300 -0.392 0.000 1.004 381 D CA 2.220 56.146 54.000 -0.124 0.000 0.854 381 D CB -0.277 40.683 40.800 0.267 0.000 0.936 381 D HN 0.553 nan 8.370 nan 0.000 0.446 382 S N 0.274 115.625 115.700 -0.581 0.000 2.500 382 S HA -0.142 4.328 4.470 -0.000 0.000 0.239 382 S C 1.250 175.655 174.600 -0.326 0.000 0.989 382 S CA 1.014 58.743 58.200 -0.785 0.000 0.951 382 S CB 0.158 62.787 63.200 -0.952 0.000 0.759 382 S HN 0.079 nan 8.310 nan 0.000 0.523 383 D N 1.375 121.641 120.400 -0.224 0.000 2.369 383 D HA 0.219 4.859 4.640 -0.000 0.000 0.231 383 D C 2.016 178.288 176.300 -0.046 0.000 0.967 383 D CA 0.557 54.487 54.000 -0.118 0.000 0.905 383 D CB -0.390 40.327 40.800 -0.138 0.000 1.044 383 D HN 0.339 nan 8.370 nan 0.000 0.487 384 L N 1.091 122.260 121.223 -0.090 0.000 2.083 384 L HA -0.127 4.213 4.340 -0.000 0.000 0.209 384 L C 2.514 179.373 176.870 -0.019 0.000 1.083 384 L CA 1.107 55.962 54.840 0.025 0.000 0.752 384 L CB -0.532 41.537 42.059 0.017 0.000 0.899 384 L HN -0.023 nan 8.230 nan 0.000 0.433 385 A N 0.576 123.195 122.820 -0.334 0.000 1.917 385 A HA -0.214 4.106 4.320 -0.000 0.000 0.219 385 A C 2.198 179.890 177.584 0.181 0.000 1.182 385 A CA 1.734 53.691 52.037 -0.134 0.000 0.633 385 A CB -0.613 18.302 19.000 -0.142 0.000 0.819 385 A HN 0.373 nan 8.150 nan 0.000 0.448 386 I N -2.227 118.423 120.570 0.132 0.000 2.193 386 I HA -0.180 3.990 4.170 -0.000 0.000 0.240 386 I C 2.378 178.622 176.117 0.212 0.000 1.084 386 I CA 1.578 62.980 61.300 0.171 0.000 1.365 386 I CB -0.469 37.607 38.000 0.128 0.000 1.064 386 I HN 0.429 nan 8.210 nan 0.000 0.410 387 F N 1.717 121.730 119.950 0.104 0.000 2.161 387 F HA -0.225 4.302 4.527 0.000 0.000 0.300 387 F C 2.308 178.190 175.800 0.136 0.000 1.089 387 F CA 1.494 59.572 58.000 0.130 0.000 1.282 387 F CB -0.119 38.965 39.000 0.140 0.000 1.010 387 F HN -0.073 nan 8.300 nan 0.000 0.485 388 I N 0.489 121.139 120.570 0.134 0.000 2.454 388 I HA -0.224 3.946 4.170 -0.000 0.000 0.254 388 I C 2.526 178.683 176.117 0.067 0.000 1.156 388 I CA 1.373 62.709 61.300 0.062 0.000 1.433 388 I CB -1.909 36.202 38.000 0.186 0.000 1.082 388 I HN 0.300 nan 8.210 nan 0.000 0.432 389 A N 0.002 122.904 122.820 0.136 0.000 1.903 389 A HA -0.048 4.272 4.320 -0.000 0.000 0.213 389 A C 2.400 179.980 177.584 -0.007 0.000 1.185 389 A CA 0.724 52.821 52.037 0.099 0.000 0.628 389 A CB -0.788 18.287 19.000 0.125 0.000 0.830 389 A HN 0.171 nan 8.150 nan 0.000 0.446 390 V N 0.486 120.378 119.914 -0.037 0.000 2.546 390 V HA -0.283 3.837 4.120 -0.000 0.000 0.254 390 V C 2.310 178.321 176.094 -0.138 0.000 1.076 390 V CA 1.942 64.207 62.300 -0.058 0.000 1.087 390 V CB -0.631 31.173 31.823 -0.031 0.000 0.674 390 V HN 0.556 nan 8.190 nan 0.000 0.470 391 I N -0.930 119.489 120.570 -0.251 0.000 2.233 391 I HA -0.188 3.982 4.170 -0.000 0.000 0.243 391 I C 2.190 178.254 176.117 -0.090 0.000 1.093 391 I CA 1.514 62.675 61.300 -0.230 0.000 1.380 391 I CB -0.115 37.691 38.000 -0.323 0.000 1.067 391 I HN 0.233 nan 8.210 nan 0.000 0.413 392 I N 0.461 120.996 120.570 -0.059 0.000 2.113 392 I HA -0.244 3.925 4.170 -0.000 0.000 0.238 392 I C 1.135 177.283 176.117 0.052 0.000 1.070 392 I CA 0.927 62.220 61.300 -0.012 0.000 1.332 392 I CB -0.204 37.749 38.000 -0.078 0.000 1.044 392 I HN 0.104 nan 8.210 nan 0.000 0.402 393 L N 1.941 123.195 121.223 0.053 0.000 2.544 393 L HA 0.026 4.366 4.340 -0.000 0.000 0.240 393 L C 1.394 178.293 176.870 0.048 0.000 1.421 393 L CA 0.572 55.465 54.840 0.089 0.000 1.206 393 L CB -0.986 41.126 42.059 0.089 0.000 1.463 393 L HN 0.216 nan 8.230 nan 0.000 0.437 394 S N 0.722 116.447 115.700 0.041 0.000 2.288 394 S HA 0.253 4.723 4.470 -0.000 0.000 0.198 394 S C 1.623 176.233 174.600 0.016 0.000 1.021 394 S CA 1.069 59.278 58.200 0.016 0.000 0.973 394 S CB 0.349 63.553 63.200 0.007 0.000 0.946 394 S HN 0.770 nan 8.310 nan 0.000 0.470 395 G N 0.531 109.339 108.800 0.013 0.000 2.339 395 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.209 395 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.209 395 G C 0.083 174.971 174.900 -0.019 0.000 1.015 395 G CA 0.294 45.397 45.100 0.004 0.000 0.635 395 G HN 0.444 nan 8.290 nan 0.000 0.499 396 D N 1.671 122.051 120.400 -0.032 0.000 2.538 396 D HA 0.284 4.924 4.640 -0.000 0.000 0.234 396 D C 1.035 177.272 176.300 -0.105 0.000 1.191 396 D CA -0.033 53.935 54.000 -0.054 0.000 0.828 396 D CB 0.128 40.902 40.800 -0.043 0.000 0.981 396 D HN 0.281 nan 8.370 nan 0.000 0.490 397 R N 0.629 121.057 120.500 -0.121 0.000 2.500 397 R HA 0.407 4.747 4.340 -0.000 0.000 0.277 397 R C -2.427 173.701 176.300 -0.286 0.000 1.026 397 R CA -2.022 53.921 56.100 -0.262 0.000 1.058 397 R CB -0.232 29.980 30.300 -0.146 0.000 1.078 397 R HN -0.062 nan 8.270 nan 0.000 0.509 398 P HA 0.178 nan 4.420 nan 0.000 0.276 398 P C 0.297 177.567 177.300 -0.050 0.000 1.264 398 P CA 0.274 63.208 63.100 -0.277 0.000 0.769 398 P CB 0.672 32.171 31.700 -0.335 0.000 0.840 399 G N 2.401 111.200 108.800 -0.001 0.000 2.131 399 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.201 399 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.201 399 G C -0.285 174.641 174.900 0.044 0.000 1.000 399 G CA -0.645 44.486 45.100 0.052 0.000 0.680 399 G HN 0.424 nan 8.290 nan 0.000 0.514 400 L N 0.687 121.921 121.223 0.017 0.000 2.326 400 L HA 0.509 4.849 4.340 -0.000 0.000 0.278 400 L C 1.893 178.765 176.870 0.003 0.000 1.092 400 L CA -0.974 53.874 54.840 0.013 0.000 0.810 400 L CB 1.015 43.077 42.059 0.004 0.000 1.153 400 L HN 0.063 nan 8.230 nan 0.000 0.439 401 L N 1.927 123.149 121.223 -0.001 0.000 2.115 401 L HA 0.080 4.420 4.340 -0.000 0.000 0.200 401 L C 0.419 177.283 176.870 -0.009 0.000 1.094 401 L CA 0.681 55.517 54.840 -0.006 0.000 0.769 401 L CB -0.258 41.796 42.059 -0.009 0.000 0.931 401 L HN 0.649 nan 8.230 nan 0.000 0.455 402 N N -0.145 118.546 118.700 -0.015 0.000 2.422 402 N HA 0.250 4.990 4.740 -0.000 0.000 0.266 402 N C 0.223 175.725 175.510 -0.013 0.000 1.007 402 N CA -0.445 52.596 53.050 -0.015 0.000 0.941 402 N CB 2.715 41.190 38.487 -0.021 0.000 1.115 402 N HN -0.078 nan 8.380 nan 0.000 0.492 403 V N 2.373 122.282 119.914 -0.008 0.000 2.627 403 V HA -0.060 4.060 4.120 -0.000 0.000 0.239 403 V C 2.269 178.363 176.094 -0.000 0.000 1.077 403 V CA 0.790 63.087 62.300 -0.004 0.000 1.103 403 V CB -0.233 31.587 31.823 -0.005 0.000 0.802 403 V HN 0.678 nan 8.190 nan 0.000 0.482 404 K N 0.741 121.140 120.400 -0.000 0.000 2.173 404 K HA -0.185 4.134 4.320 -0.000 0.000 0.207 404 K C -0.211 176.392 176.600 0.005 0.000 1.046 404 K CA 2.229 58.518 56.287 0.003 0.000 0.929 404 K CB -1.223 31.278 32.500 0.002 0.000 0.720 404 K HN 0.418 nan 8.250 nan 0.000 0.453 405 P HA -0.128 nan 4.420 nan 0.000 0.216 405 P C 1.772 179.077 177.300 0.008 0.000 1.153 405 P CA 1.199 64.299 63.100 -0.001 0.000 0.844 405 P CB -0.124 31.569 31.700 -0.012 0.000 0.787 406 I N 0.317 120.891 120.570 0.007 0.000 2.226 406 I HA -0.199 3.971 4.170 -0.000 0.000 0.245 406 I C 2.604 178.740 176.117 0.031 0.000 1.100 406 I CA 1.453 62.767 61.300 0.023 0.000 1.374 406 I CB -0.645 37.369 38.000 0.022 0.000 1.057 406 I HN -0.018 nan 8.210 nan 0.000 0.413 407 E N 0.823 121.036 120.200 0.022 0.000 2.051 407 E HA -0.228 4.121 4.350 -0.000 0.000 0.192 407 E C 1.705 178.323 176.600 0.030 0.000 0.991 407 E CA 1.330 57.745 56.400 0.024 0.000 0.799 407 E CB -0.278 29.432 29.700 0.017 0.000 0.748 407 E HN 0.495 nan 8.360 nan 0.000 0.449 408 D N 1.004 121.419 120.400 0.026 0.000 2.123 408 D HA -0.131 4.509 4.640 -0.000 0.000 0.196 408 D C 2.096 178.417 176.300 0.035 0.000 0.992 408 D CA 0.742 54.758 54.000 0.027 0.000 0.833 408 D CB -0.336 40.476 40.800 0.020 0.000 0.954 408 D HN 0.168 nan 8.370 nan 0.000 0.455 409 I N 0.640 121.233 120.570 0.039 0.000 2.163 409 I HA -0.286 3.884 4.170 -0.000 0.000 0.243 409 I C 2.607 178.759 176.117 0.057 0.000 1.085 409 I CA 1.140 62.470 61.300 0.050 0.000 1.347 409 I CB -0.191 37.846 38.000 0.062 0.000 1.044 409 I HN 0.044 nan 8.210 nan 0.000 0.408 410 Q N 0.660 120.494 119.800 0.056 0.000 2.119 410 Q HA -0.230 4.110 4.340 -0.000 0.000 0.201 410 Q C 1.449 177.491 176.000 0.069 0.000 0.972 410 Q CA 1.554 57.393 55.803 0.060 0.000 0.847 410 Q CB 0.013 28.782 28.738 0.051 0.000 0.903 410 Q HN 0.491 nan 8.270 nan 0.000 0.433 411 D N 0.226 120.663 120.400 0.062 0.000 2.351 411 D HA -0.131 4.509 4.640 -0.000 0.000 0.216 411 D C 1.216 177.558 176.300 0.071 0.000 0.968 411 D CA 0.778 54.820 54.000 0.069 0.000 0.899 411 D CB -0.072 40.760 40.800 0.054 0.000 0.907 411 D HN 0.289 nan 8.370 nan 0.000 0.514 412 N N 0.285 119.023 118.700 0.063 0.000 2.349 412 N HA 0.020 4.760 4.740 -0.000 0.000 0.180 412 N C 1.930 177.479 175.510 0.065 0.000 1.024 412 N CA 0.213 53.296 53.050 0.056 0.000 0.869 412 N CB -0.071 38.446 38.487 0.049 0.000 1.022 412 N HN 0.017 nan 8.380 nan 0.000 0.433 413 L N 0.572 121.841 121.223 0.076 0.000 2.042 413 L HA -0.168 4.172 4.340 -0.000 0.000 0.210 413 L C 2.157 179.093 176.870 0.110 0.000 1.076 413 L CA 0.969 55.862 54.840 0.087 0.000 0.749 413 L CB -0.543 41.566 42.059 0.084 0.000 0.893 413 L HN 0.253 nan 8.230 nan 0.000 0.432 414 L N -0.916 120.390 121.223 0.137 0.000 2.012 414 L HA -0.269 4.071 4.340 -0.000 0.000 0.210 414 L C 2.725 179.672 176.870 0.129 0.000 1.073 414 L CA 1.395 56.372 54.840 0.229 0.000 0.748 414 L CB -0.607 41.611 42.059 0.265 0.000 0.891 414 L HN 0.360 nan 8.230 nan 0.000 0.431 415 Q N -0.330 119.511 119.800 0.069 0.000 2.096 415 Q HA -0.239 4.101 4.340 -0.000 0.000 0.204 415 Q C 2.425 178.391 176.000 -0.057 0.000 0.982 415 Q CA 1.725 57.523 55.803 -0.008 0.000 0.850 415 Q CB -0.260 28.486 28.738 0.013 0.000 0.901 415 Q HN 0.584 nan 8.270 nan 0.000 0.422 416 A N 0.953 123.769 122.820 -0.006 0.000 1.851 416 A HA -0.230 4.090 4.320 -0.000 0.000 0.216 416 A C 2.039 179.593 177.584 -0.050 0.000 1.195 416 A CA 1.488 53.521 52.037 -0.007 0.000 0.622 416 A CB -0.957 18.067 19.000 0.040 0.000 0.831 416 A HN 0.352 nan 8.150 nan 0.000 0.444 417 L N 0.165 121.378 121.223 -0.016 0.000 1.971 417 L HA -0.245 4.095 4.340 -0.000 0.000 0.215 417 L C 2.406 179.100 176.870 -0.292 0.000 1.072 417 L CA 2.859 57.683 54.840 -0.027 0.000 0.758 417 L CB -0.919 41.258 42.059 0.197 0.000 0.889 417 L HN 0.661 nan 8.230 nan 0.000 0.433 418 E N -1.266 118.490 120.200 -0.740 0.000 2.233 418 E HA -0.292 4.058 4.350 -0.000 0.000 0.199 418 E C 2.088 178.379 176.600 -0.514 0.000 1.004 418 E CA 1.677 57.327 56.400 -1.249 0.000 0.819 418 E CB -0.162 28.728 29.700 -1.349 0.000 0.738 418 E HN 0.459 nan 8.360 nan 0.000 0.478 419 L N 0.522 121.567 121.223 -0.296 0.000 2.145 419 L HA -0.044 4.295 4.340 -0.000 0.000 0.201 419 L C 2.346 179.149 176.870 -0.113 0.000 1.075 419 L CA 1.530 56.273 54.840 -0.161 0.000 0.773 419 L CB -0.404 41.593 42.059 -0.104 0.000 0.936 419 L HN 0.050 nan 8.230 nan 0.000 0.451 420 Q N -0.482 119.258 119.800 -0.100 0.000 2.368 420 Q HA -0.150 4.190 4.340 -0.000 0.000 0.210 420 Q C 1.604 177.568 176.000 -0.059 0.000 0.982 420 Q CA 1.835 57.599 55.803 -0.065 0.000 0.884 420 Q CB -0.230 28.476 28.738 -0.053 0.000 0.933 420 Q HN 0.633 nan 8.270 nan 0.000 0.460 421 L N -0.910 120.255 121.223 -0.096 0.000 2.262 421 L HA 0.118 4.457 4.340 -0.000 0.000 0.197 421 L C 2.273 179.124 176.870 -0.031 0.000 1.073 421 L CA 0.714 55.500 54.840 -0.090 0.000 0.800 421 L CB -0.478 41.510 42.059 -0.119 0.000 0.987 421 L HN 0.076 nan 8.230 nan 0.000 0.470 422 K N 0.695 121.055 120.400 -0.067 0.000 2.442 422 K HA -0.132 4.188 4.320 -0.000 0.000 0.199 422 K C 1.724 178.315 176.600 -0.015 0.000 1.044 422 K CA 1.045 57.309 56.287 -0.038 0.000 0.941 422 K CB 0.153 32.613 32.500 -0.067 0.000 0.759 422 K HN 0.302 nan 8.250 nan 0.000 0.472 423 L N -0.911 120.305 121.223 -0.012 0.000 2.467 423 L HA 0.057 4.397 4.340 -0.000 0.000 0.213 423 L C 1.789 178.669 176.870 0.017 0.000 1.053 423 L CA 0.222 55.060 54.840 -0.004 0.000 0.847 423 L CB -0.079 41.969 42.059 -0.019 0.000 1.075 423 L HN 0.110 nan 8.230 nan 0.000 0.479 424 N N -0.517 118.225 118.700 0.070 0.000 2.422 424 N HA -0.070 4.669 4.740 -0.000 0.000 0.181 424 N C -0.044 175.546 175.510 0.133 0.000 1.080 424 N CA 0.690 53.808 53.050 0.113 0.000 0.893 424 N CB 0.230 38.821 38.487 0.172 0.000 0.973 424 N HN 0.260 nan 8.380 nan 0.000 0.456 425 H N -1.893 117.143 119.070 -0.056 0.000 2.712 425 H HA 0.310 4.866 4.556 -0.000 0.000 0.226 425 H C -1.957 173.348 175.328 -0.039 0.000 1.422 425 H CA -1.448 54.570 56.048 -0.050 0.000 1.270 425 H CB 1.127 30.855 29.762 -0.056 0.000 1.891 425 H HN 0.101 nan 8.280 nan 0.000 0.518 426 P HA -0.275 nan 4.420 nan 0.000 0.217 426 P C 1.853 179.166 177.300 0.023 0.000 1.162 426 P CA 1.750 64.863 63.100 0.022 0.000 0.901 426 P CB 0.482 32.182 31.700 -0.001 0.000 0.793 427 E N -0.310 119.899 120.200 0.015 0.000 2.204 427 E HA -0.093 4.257 4.350 -0.000 0.000 0.194 427 E C 0.754 177.368 176.600 0.023 0.000 0.989 427 E CA 0.942 57.348 56.400 0.011 0.000 0.824 427 E CB -1.146 28.552 29.700 -0.004 0.000 0.756 427 E HN 0.054 nan 8.360 nan 0.000 0.477 428 S N 1.382 117.111 115.700 0.049 0.000 3.065 428 S HA 0.128 4.598 4.470 -0.000 0.000 0.311 428 S C -0.177 174.442 174.600 0.031 0.000 1.204 428 S CA -0.201 58.027 58.200 0.046 0.000 1.040 428 S CB -0.524 62.727 63.200 0.085 0.000 1.436 428 S HN 0.266 nan 8.310 nan 0.000 0.532 429 S N 3.151 118.864 115.700 0.022 0.000 2.549 429 S HA 0.173 4.643 4.470 -0.000 0.000 0.283 429 S C 0.594 175.210 174.600 0.026 0.000 1.320 429 S CA 0.144 58.358 58.200 0.023 0.000 1.058 429 S CB 0.199 63.410 63.200 0.018 0.000 0.882 429 S HN 0.856 nan 8.310 nan 0.000 0.498 430 Q N 1.648 121.474 119.800 0.043 0.000 2.494 430 Q HA -0.170 4.170 4.340 -0.000 0.000 0.266 430 Q C 0.345 176.376 176.000 0.050 0.000 1.053 430 Q CA 0.723 56.560 55.803 0.058 0.000 1.029 430 Q CB -1.849 26.911 28.738 0.036 0.000 1.423 430 Q HN 0.717 nan 8.270 nan 0.000 0.516 431 L N -0.950 120.299 121.223 0.042 0.000 2.201 431 L HA 0.015 4.355 4.340 -0.000 0.000 0.212 431 L C 1.496 178.405 176.870 0.064 0.000 1.105 431 L CA 1.971 56.810 54.840 -0.002 0.000 0.775 431 L CB -0.424 41.595 42.059 -0.067 0.000 0.913 431 L HN 0.466 nan 8.230 nan 0.000 0.440 432 F N 0.591 120.508 119.950 -0.055 0.000 2.075 432 F HA -0.139 4.388 4.527 -0.000 0.000 0.297 432 F C 2.331 178.132 175.800 0.002 0.000 1.113 432 F CA 1.379 59.365 58.000 -0.023 0.000 1.218 432 F CB -1.013 37.986 39.000 -0.002 0.000 0.984 432 F HN 0.170 nan 8.300 nan 0.000 0.472 433 A N 0.735 123.537 122.820 -0.030 0.000 1.858 433 A HA -0.172 4.148 4.320 -0.000 0.000 0.216 433 A C 2.272 179.809 177.584 -0.078 0.000 1.190 433 A CA 1.677 53.637 52.037 -0.128 0.000 0.617 433 A CB -0.691 18.283 19.000 -0.044 0.000 0.827 433 A HN 0.297 nan 8.150 nan 0.000 0.443 434 K N -0.603 119.777 120.400 -0.034 0.000 2.127 434 K HA -0.193 4.127 4.320 -0.000 0.000 0.208 434 K C 1.827 178.405 176.600 -0.037 0.000 1.047 434 K CA 1.542 57.812 56.287 -0.030 0.000 0.927 434 K CB -0.719 31.757 32.500 -0.039 0.000 0.716 434 K HN 0.482 nan 8.250 nan 0.000 0.450 435 L N 0.876 122.059 121.223 -0.066 0.000 2.131 435 L HA 0.001 4.341 4.340 -0.000 0.000 0.206 435 L C 2.028 178.907 176.870 0.014 0.000 1.087 435 L CA 1.135 55.918 54.840 -0.095 0.000 0.767 435 L CB -0.279 41.669 42.059 -0.186 0.000 0.917 435 L HN 0.021 nan 8.230 nan 0.000 0.441 436 L N -0.779 120.444 121.223 -0.000 0.000 2.141 436 L HA -0.181 4.159 4.340 -0.000 0.000 0.209 436 L C 2.598 179.523 176.870 0.092 0.000 1.094 436 L CA 1.123 56.004 54.840 0.068 0.000 0.763 436 L CB -0.615 41.362 42.059 -0.138 0.000 0.908 436 L HN 0.388 nan 8.230 nan 0.000 0.437 437 Q N -0.076 119.751 119.800 0.046 0.000 2.124 437 Q HA -0.170 4.170 4.340 -0.000 0.000 0.202 437 Q C 1.891 177.959 176.000 0.114 0.000 0.977 437 Q CA 0.850 56.688 55.803 0.059 0.000 0.850 437 Q CB -0.190 28.570 28.738 0.037 0.000 0.901 437 Q HN 0.345 nan 8.270 nan 0.000 0.429 438 K N 0.708 121.213 120.400 0.174 0.000 2.442 438 K HA -0.087 4.233 4.320 -0.000 0.000 0.199 438 K C 1.742 178.483 176.600 0.235 0.000 1.044 438 K CA 0.919 57.378 56.287 0.286 0.000 0.941 438 K CB -0.186 32.598 32.500 0.472 0.000 0.759 438 K HN 0.376 nan 8.250 nan 0.000 0.472 439 M N 0.072 119.806 119.600 0.222 0.000 2.358 439 M HA -0.129 4.351 4.480 -0.000 0.000 0.264 439 M C 1.801 178.125 176.300 0.041 0.000 1.064 439 M CA 1.304 56.704 55.300 0.167 0.000 1.093 439 M CB -0.444 32.257 32.600 0.168 0.000 1.401 439 M HN 0.053 nan 8.290 nan 0.000 0.440 440 T N 0.270 114.845 114.554 0.036 0.000 2.674 440 T HA -0.164 4.186 4.350 -0.000 0.000 0.265 440 T C 1.338 176.006 174.700 -0.053 0.000 1.039 440 T CA 1.487 63.588 62.100 0.000 0.000 1.150 440 T CB -0.459 68.419 68.868 0.016 0.000 0.864 440 T HN 0.425 nan 8.240 nan 0.000 0.427 441 D N 1.195 121.544 120.400 -0.085 0.000 2.158 441 D HA -0.093 4.547 4.640 -0.000 0.000 0.197 441 D C 2.129 178.211 176.300 -0.362 0.000 0.995 441 D CA 0.951 54.827 54.000 -0.208 0.000 0.846 441 D CB -0.223 40.432 40.800 -0.241 0.000 0.941 441 D HN 0.330 nan 8.370 nan 0.000 0.456 442 L N 0.458 121.452 121.223 -0.382 0.000 2.046 442 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 442 L C 2.763 179.578 176.870 -0.092 0.000 1.077 442 L CA 0.847 55.512 54.840 -0.291 0.000 0.747 442 L CB -0.256 41.699 42.059 -0.174 0.000 0.896 442 L HN -0.069 nan 8.230 nan 0.000 0.432 443 R N -0.026 120.442 120.500 -0.053 0.000 2.070 443 R HA -0.145 4.195 4.340 -0.000 0.000 0.232 443 R C 2.309 178.602 176.300 -0.012 0.000 1.138 443 R CA 1.326 57.425 56.100 -0.002 0.000 0.936 443 R CB -0.698 29.603 30.300 0.001 0.000 0.839 443 R HN 0.406 nan 8.270 nan 0.000 0.429 444 Q N 0.624 120.399 119.800 -0.041 0.000 2.047 444 Q HA -0.213 4.127 4.340 -0.000 0.000 0.211 444 Q C 2.340 178.311 176.000 -0.048 0.000 1.005 444 Q CA 1.769 57.547 55.803 -0.040 0.000 0.866 444 Q CB -0.766 27.942 28.738 -0.050 0.000 0.938 444 Q HN 0.435 nan 8.270 nan 0.000 0.414 445 I N 0.329 120.836 120.570 -0.104 0.000 2.145 445 I HA -0.293 3.877 4.170 -0.000 0.000 0.244 445 I C 2.419 178.502 176.117 -0.057 0.000 1.075 445 I CA 1.240 62.452 61.300 -0.148 0.000 1.332 445 I CB -0.540 37.267 38.000 -0.321 0.000 1.033 445 I HN 0.016 nan 8.210 nan 0.000 0.410 446 V N 0.741 120.682 119.914 0.044 0.000 2.392 446 V HA -0.283 3.837 4.120 -0.000 0.000 0.249 446 V C 2.471 178.620 176.094 0.092 0.000 1.059 446 V CA 2.473 64.865 62.300 0.154 0.000 1.051 446 V CB -1.182 30.746 31.823 0.176 0.000 0.658 446 V HN 0.527 nan 8.190 nan 0.000 0.455 447 T N 0.045 114.627 114.554 0.046 0.000 2.595 447 T HA -0.261 4.089 4.350 -0.000 0.000 0.264 447 T C 1.783 176.487 174.700 0.007 0.000 1.058 447 T CA 1.896 64.007 62.100 0.019 0.000 1.166 447 T CB -0.413 68.458 68.868 0.006 0.000 0.863 447 T HN 0.574 nan 8.240 nan 0.000 0.415 448 E N 0.069 120.271 120.200 0.005 0.000 2.097 448 E HA -0.239 4.111 4.350 -0.000 0.000 0.196 448 E C 2.127 178.738 176.600 0.019 0.000 1.000 448 E CA 1.505 57.901 56.400 -0.008 0.000 0.804 448 E CB -0.262 29.430 29.700 -0.013 0.000 0.740 448 E HN 0.639 nan 8.360 nan 0.000 0.454 449 H N 0.111 119.173 119.070 -0.013 0.000 2.321 449 H HA -0.106 4.450 4.556 -0.000 0.000 0.300 449 H C 1.965 177.299 175.328 0.010 0.000 1.087 449 H CA 1.798 57.887 56.048 0.067 0.000 1.319 449 H CB 0.035 29.825 29.762 0.046 0.000 1.379 449 H HN -0.038 nan 8.280 nan 0.000 0.501 450 V N 1.708 121.626 119.914 0.007 0.000 2.343 450 V HA -0.325 3.795 4.120 -0.000 0.000 0.247 450 V C 2.460 178.459 176.094 -0.158 0.000 1.051 450 V CA 2.148 64.319 62.300 -0.215 0.000 1.036 450 V CB -0.770 30.875 31.823 -0.298 0.000 0.654 450 V HN 0.685 nan 8.190 nan 0.000 0.451 451 Q N 0.350 120.085 119.800 -0.107 0.000 2.046 451 Q HA -0.154 4.186 4.340 -0.000 0.000 0.200 451 Q C 2.244 178.159 176.000 -0.142 0.000 0.975 451 Q CA 1.742 57.480 55.803 -0.109 0.000 0.836 451 Q CB -0.614 28.072 28.738 -0.087 0.000 0.896 451 Q HN 0.535 nan 8.270 nan 0.000 0.428 452 L N 0.218 121.335 121.223 -0.178 0.000 2.079 452 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 452 L C 2.436 179.160 176.870 -0.243 0.000 1.081 452 L CA 0.531 55.179 54.840 -0.320 0.000 0.752 452 L CB -0.490 41.239 42.059 -0.551 0.000 0.896 452 L HN 0.185 nan 8.230 nan 0.000 0.433 453 L N -0.600 120.579 121.223 -0.073 0.000 2.141 453 L HA -0.172 4.168 4.340 -0.000 0.000 0.209 453 L C 2.644 179.486 176.870 -0.047 0.000 1.094 453 L CA 1.586 56.442 54.840 0.026 0.000 0.763 453 L CB -0.594 41.442 42.059 -0.039 0.000 0.908 453 L HN 0.241 nan 8.230 nan 0.000 0.437 454 Q N -0.964 118.779 119.800 -0.096 0.000 2.119 454 Q HA -0.092 4.248 4.340 -0.000 0.000 0.201 454 Q C 2.277 178.224 176.000 -0.088 0.000 0.972 454 Q CA 1.573 57.328 55.803 -0.081 0.000 0.847 454 Q CB -0.246 28.442 28.738 -0.084 0.000 0.903 454 Q HN 0.430 nan 8.270 nan 0.000 0.433 455 V N 1.292 121.126 119.914 -0.133 0.000 2.261 455 V HA -0.252 3.868 4.120 -0.000 0.000 0.246 455 V C 2.311 178.314 176.094 -0.153 0.000 1.047 455 V CA 1.608 63.818 62.300 -0.150 0.000 1.015 455 V CB -0.686 31.010 31.823 -0.213 0.000 0.642 455 V HN 0.299 nan 8.190 nan 0.000 0.446 456 I N 0.398 120.840 120.570 -0.214 0.000 2.700 456 I HA -0.246 3.924 4.170 -0.000 0.000 0.261 456 I C 2.466 178.529 176.117 -0.089 0.000 1.219 456 I CA 1.635 62.803 61.300 -0.221 0.000 1.463 456 I CB -0.545 37.207 38.000 -0.414 0.000 1.092 456 I HN 0.335 nan 8.210 nan 0.000 0.452 457 K N 2.177 122.546 120.400 -0.052 0.000 2.148 457 K HA -0.141 4.179 4.320 -0.000 0.000 0.204 457 K C 1.965 178.560 176.600 -0.008 0.000 1.050 457 K CA 1.301 57.585 56.287 -0.006 0.000 0.942 457 K CB 0.137 32.637 32.500 0.000 0.000 0.724 457 K HN 0.342 nan 8.250 nan 0.000 0.446 458 K N -0.826 119.557 120.400 -0.027 0.000 2.313 458 K HA 0.055 4.375 4.320 -0.000 0.000 0.197 458 K C 2.106 178.695 176.600 -0.018 0.000 1.061 458 K CA 1.089 57.364 56.287 -0.020 0.000 0.980 458 K CB 0.042 32.526 32.500 -0.026 0.000 0.888 458 K HN 0.233 nan 8.250 nan 0.000 0.502 459 T N -0.057 114.479 114.554 -0.030 0.000 2.732 459 T HA -0.073 4.277 4.350 -0.000 0.000 0.261 459 T C 0.785 175.488 174.700 0.004 0.000 1.040 459 T CA 0.719 62.809 62.100 -0.017 0.000 1.145 459 T CB -0.195 68.657 68.868 -0.027 0.000 0.866 459 T HN -0.025 nan 8.240 nan 0.000 0.427 460 E N 2.110 122.317 120.200 0.012 0.000 1.993 460 E HA 0.343 4.693 4.350 -0.000 0.000 0.271 460 E C 0.957 177.577 176.600 0.034 0.000 1.008 460 E CA -0.127 56.295 56.400 0.037 0.000 0.814 460 E CB 1.088 30.834 29.700 0.076 0.000 1.098 460 E HN 0.602 nan 8.360 nan 0.000 0.407 461 T N -0.821 113.750 114.554 0.028 0.000 3.037 461 T HA -0.085 4.264 4.350 -0.000 0.000 0.251 461 T C 1.120 175.842 174.700 0.037 0.000 1.079 461 T CA 0.348 62.465 62.100 0.029 0.000 1.067 461 T CB 0.066 68.945 68.868 0.019 0.000 0.948 461 T HN 0.367 nan 8.240 nan 0.000 0.496 462 D N 0.864 121.286 120.400 0.037 0.000 2.269 462 D HA 0.002 4.642 4.640 -0.000 0.000 0.208 462 D C 1.042 177.375 176.300 0.056 0.000 0.963 462 D CA 0.138 54.161 54.000 0.038 0.000 0.864 462 D CB -0.258 40.561 40.800 0.031 0.000 0.936 462 D HN 0.428 nan 8.370 nan 0.000 0.505 463 M N 1.523 121.167 119.600 0.073 0.000 2.255 463 M HA 0.168 4.648 4.480 -0.000 0.000 0.336 463 M C -0.717 175.655 176.300 0.120 0.000 1.135 463 M CA -0.208 55.159 55.300 0.111 0.000 1.145 463 M CB 1.151 33.837 32.600 0.142 0.000 1.473 463 M HN -0.071 nan 8.290 nan 0.000 0.462 464 S N 4.545 120.334 115.700 0.148 0.000 2.502 464 S HA 0.585 5.055 4.470 -0.000 0.000 0.304 464 S C -0.876 173.835 174.600 0.185 0.000 1.097 464 S CA -1.088 57.193 58.200 0.135 0.000 1.045 464 S CB 1.699 64.953 63.200 0.091 0.000 1.019 464 S HN 0.716 nan 8.310 nan 0.000 0.481 465 L N 3.088 124.416 121.223 0.174 0.000 2.375 465 L HA 0.422 4.762 4.340 -0.000 0.000 0.271 465 L C 0.146 177.113 176.870 0.160 0.000 1.107 465 L CA -0.150 54.816 54.840 0.210 0.000 0.806 465 L CB 0.595 42.783 42.059 0.215 0.000 1.146 465 L HN 0.926 nan 8.230 nan 0.000 0.447 466 H N 5.681 124.807 119.070 0.093 0.000 2.899 466 H HA 0.143 4.699 4.556 -0.000 0.000 0.303 466 H C -1.888 173.466 175.328 0.044 0.000 1.042 466 H CA -1.302 54.780 56.048 0.056 0.000 1.479 466 H CB 1.278 31.057 29.762 0.027 0.000 1.493 466 H HN 0.517 nan 8.280 nan 0.000 0.534 467 P HA -0.296 nan 4.420 nan 0.000 0.222 467 P C 1.938 179.294 177.300 0.093 0.000 1.157 467 P CA 0.952 64.029 63.100 -0.040 0.000 0.905 467 P CB 0.292 31.900 31.700 -0.154 0.000 0.792 468 L N -0.997 120.386 121.223 0.267 0.000 1.976 468 L HA -0.146 4.194 4.340 -0.000 0.000 0.209 468 L C 2.047 178.955 176.870 0.065 0.000 1.071 468 L CA 2.181 57.117 54.840 0.160 0.000 0.746 468 L CB -1.703 40.443 42.059 0.146 0.000 0.890 468 L HN -0.025 nan 8.230 nan 0.000 0.432 469 L N -0.160 121.122 121.223 0.099 0.000 2.187 469 L HA -0.224 4.116 4.340 -0.000 0.000 0.213 469 L C 2.593 179.526 176.870 0.105 0.000 1.100 469 L CA 1.412 56.272 54.840 0.033 0.000 0.765 469 L CB -1.310 40.825 42.059 0.128 0.000 0.904 469 L HN 0.527 nan 8.230 nan 0.000 0.437 470 Q N -0.580 119.305 119.800 0.142 0.000 2.020 470 Q HA -0.181 4.158 4.340 -0.000 0.000 0.198 470 Q C 2.137 178.195 176.000 0.096 0.000 0.974 470 Q CA 1.159 57.051 55.803 0.148 0.000 0.829 470 Q CB 0.093 28.896 28.738 0.107 0.000 0.894 470 Q HN 0.301 nan 8.270 nan 0.000 0.433 471 E N 0.466 120.692 120.200 0.044 0.000 2.268 471 E HA -0.152 4.198 4.350 -0.000 0.000 0.195 471 E C 1.750 178.329 176.600 -0.035 0.000 0.995 471 E CA 0.477 56.882 56.400 0.010 0.000 0.836 471 E CB -0.005 29.695 29.700 -0.000 0.000 0.763 471 E HN 0.415 nan 8.360 nan 0.000 0.491 472 I N 0.324 120.843 120.570 -0.086 0.000 3.059 472 I HA -0.151 4.019 4.170 -0.000 0.000 0.270 472 I C -0.248 175.749 176.117 -0.200 0.000 1.238 472 I CA 0.707 61.890 61.300 -0.195 0.000 1.478 472 I CB -0.149 37.688 38.000 -0.271 0.000 1.097 472 I HN -0.110 nan 8.210 nan 0.000 0.455 473 Y N 2.107 122.388 120.300 -0.032 0.000 2.717 473 Y HA 0.370 4.920 4.550 -0.000 0.000 0.329 473 Y C 0.387 176.271 175.900 -0.027 0.000 1.017 473 Y CA -0.791 57.284 58.100 -0.040 0.000 1.275 473 Y CB 0.409 38.862 38.460 -0.011 0.000 1.109 473 Y HN -0.033 nan 8.280 nan 0.000 0.511 474 K N 2.051 122.519 120.400 0.112 0.000 3.413 474 K HA 0.213 4.533 4.320 -0.000 0.000 0.180 474 K C -1.230 175.420 176.600 0.084 0.000 1.038 474 K CA -0.053 56.280 56.287 0.077 0.000 0.864 474 K CB 0.752 33.279 32.500 0.046 0.000 0.739 474 K HN 0.527 nan 8.250 nan 0.000 0.477 475 D N -0.899 119.572 120.400 0.119 0.000 3.522 475 D HA 0.279 4.918 4.640 -0.000 0.000 0.363 475 D C -1.341 175.062 176.300 0.172 0.000 1.509 475 D CA -0.527 53.571 54.000 0.164 0.000 0.907 475 D CB 0.793 41.762 40.800 0.281 0.000 1.485 475 D HN -0.144 nan 8.370 nan 0.000 0.560 476 L N 0.000 121.336 121.223 0.188 0.000 2.949 476 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 476 L CA 0.000 54.921 54.840 0.135 0.000 0.813 476 L CB 0.000 42.100 42.059 0.069 0.000 0.961 476 L HN 0.000 nan 8.230 nan 0.000 0.502