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 3g4i_1_C DATA FIRST_RESID 252 DATA SEQUENCE TEQEDVLAKE LEDVNKWGLH VFRIAELSGN RPLTVIMHTI FQERDLLKTF DATA SEQUENCE KIPVDTLITY LMTLEDHYHA DVAYHNNIHA ADVVQSTHVL LSTPALEAVF DATA SEQUENCE TDLEILAAIF ASAIHDVDHP GVSNQFLINT NSELALMYND SSVLENHHLA DATA SEQUENCE VGFKLLQEEN CDIFQNLTKK QRQSLRKMVI DIVLATDMSK HMNLLADLKT DATA SEQUENCE MVETKKVTSS GVLLLDNYSD RIQVLQNMVH CADLSNPTKP LQLYRQWTDR DATA SEQUENCE IMEEFFRQGD RERERGMEIS PMCDKHNASV EKSQVGFIDY IVHPLWETWA DATA SEQUENCE DLVHPDAQDI LDTLEDNREW YQSTIPQ 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 252 T HA 0.000 nan 4.350 nan 0.000 0.228 252 T C 0.000 174.696 174.700 -0.006 0.000 1.109 252 T CA 0.000 62.096 62.100 -0.006 0.000 1.349 252 T CB 0.000 68.863 68.868 -0.008 0.000 0.612 253 E N 1.275 121.471 120.200 -0.006 0.000 2.033 253 E HA -0.173 4.175 4.350 -0.004 0.000 0.189 253 E C 1.842 178.438 176.600 -0.007 0.000 0.979 253 E CA 1.451 57.848 56.400 -0.006 0.000 0.802 253 E CB 0.033 29.729 29.700 -0.006 0.000 0.763 253 E HN 0.745 nan 8.360 nan 0.000 0.449 254 Q N 1.008 120.803 119.800 -0.008 0.000 2.152 254 Q HA -0.202 4.136 4.340 -0.004 0.000 0.206 254 Q C 1.753 177.747 176.000 -0.010 0.000 0.985 254 Q CA 1.969 57.767 55.803 -0.009 0.000 0.863 254 Q CB -0.471 28.261 28.738 -0.010 0.000 0.904 254 Q HN 0.358 nan 8.270 nan 0.000 0.422 255 E N 0.423 120.616 120.200 -0.010 0.000 2.072 255 E HA -0.147 4.201 4.350 -0.004 0.000 0.190 255 E C 1.291 177.884 176.600 -0.011 0.000 0.982 255 E CA 0.940 57.333 56.400 -0.013 0.000 0.803 255 E CB -0.004 29.688 29.700 -0.014 0.000 0.755 255 E HN 0.483 nan 8.360 nan 0.000 0.453 256 D N -0.525 119.870 120.400 -0.008 0.000 2.123 256 D HA -0.166 4.472 4.640 -0.004 0.000 0.196 256 D C 1.858 178.156 176.300 -0.003 0.000 0.992 256 D CA 1.203 55.200 54.000 -0.006 0.000 0.833 256 D CB 0.151 40.949 40.800 -0.004 0.000 0.954 256 D HN 0.001 nan 8.370 nan 0.000 0.455 257 V N 0.479 120.392 119.914 -0.002 0.000 2.307 257 V HA -0.187 3.930 4.120 -0.004 0.000 0.245 257 V C 2.243 178.340 176.094 0.004 0.000 1.045 257 V CA 1.066 63.368 62.300 0.003 0.000 1.024 257 V CB -0.495 31.329 31.823 0.002 0.000 0.651 257 V HN 0.216 nan 8.190 nan 0.000 0.449 258 L N 1.138 122.359 121.223 -0.004 0.000 2.012 258 L HA -0.104 4.234 4.340 -0.004 0.000 0.210 258 L C 2.474 179.338 176.870 -0.011 0.000 1.073 258 L CA 2.431 57.267 54.840 -0.008 0.000 0.748 258 L CB -1.171 40.878 42.059 -0.016 0.000 0.891 258 L HN 0.232 nan 8.230 nan 0.000 0.431 259 A N -0.622 122.190 122.820 -0.014 0.000 1.908 259 A HA -0.273 4.045 4.320 -0.004 0.000 0.218 259 A C 2.350 179.928 177.584 -0.010 0.000 1.181 259 A CA 2.054 54.081 52.037 -0.016 0.000 0.627 259 A CB -0.653 18.338 19.000 -0.016 0.000 0.818 259 A HN 0.440 nan 8.150 nan 0.000 0.445 260 K N 0.106 120.504 120.400 -0.003 0.000 2.057 260 K HA -0.126 4.191 4.320 -0.004 0.000 0.207 260 K C 1.809 178.409 176.600 0.001 0.000 1.049 260 K CA 1.764 58.053 56.287 0.002 0.000 0.931 260 K CB -0.237 32.268 32.500 0.009 0.000 0.714 260 K HN 0.423 nan 8.250 nan 0.000 0.440 261 E N 0.453 120.658 120.200 0.007 0.000 2.077 261 E HA -0.131 4.216 4.350 -0.004 0.000 0.193 261 E C 2.026 178.612 176.600 -0.023 0.000 0.989 261 E CA 1.023 57.426 56.400 0.005 0.000 0.800 261 E CB -0.237 29.482 29.700 0.032 0.000 0.746 261 E HN 0.346 nan 8.360 nan 0.000 0.452 262 L N 0.999 122.210 121.223 -0.019 0.000 2.456 262 L HA -0.121 4.217 4.340 -0.004 0.000 0.224 262 L C 2.039 178.900 176.870 -0.015 0.000 1.148 262 L CA 0.637 55.463 54.840 -0.023 0.000 0.825 262 L CB -0.271 41.772 42.059 -0.027 0.000 0.937 262 L HN 0.097 nan 8.230 nan 0.000 0.450 263 E N -0.089 120.103 120.200 -0.013 0.000 2.265 263 E HA -0.188 4.160 4.350 -0.004 0.000 0.196 263 E C 0.651 177.248 176.600 -0.004 0.000 0.996 263 E CA 0.713 57.111 56.400 -0.004 0.000 0.832 263 E CB 0.019 29.717 29.700 -0.004 0.000 0.756 263 E HN 0.456 nan 8.360 nan 0.000 0.491 264 D N 0.302 120.685 120.400 -0.028 0.000 2.325 264 D HA -0.031 4.607 4.640 -0.004 0.000 0.234 264 D C 1.417 177.717 176.300 0.000 0.000 1.122 264 D CA 0.059 54.037 54.000 -0.036 0.000 0.850 264 D CB 0.487 41.215 40.800 -0.119 0.000 0.921 264 D HN -0.019 nan 8.370 nan 0.000 0.513 265 V N 1.005 120.935 119.914 0.026 0.000 2.594 265 V HA -0.200 3.917 4.120 -0.004 0.000 0.253 265 V C 1.099 177.301 176.094 0.179 0.000 1.069 265 V CA 1.446 63.784 62.300 0.063 0.000 1.082 265 V CB -0.146 31.695 31.823 0.029 0.000 0.680 265 V HN 0.161 nan 8.190 nan 0.000 0.469 266 N N 0.315 119.116 118.700 0.168 0.000 2.322 266 N HA 0.105 4.842 4.740 -0.004 0.000 0.194 266 N C 0.055 175.637 175.510 0.120 0.000 1.126 266 N CA 0.306 53.460 53.050 0.173 0.000 0.845 266 N CB 0.136 38.703 38.487 0.133 0.000 0.976 266 N HN 0.567 nan 8.380 nan 0.000 0.475 267 K N -0.288 120.177 120.400 0.109 0.000 2.221 267 K HA 0.178 4.496 4.320 -0.004 0.000 0.258 267 K C -0.537 176.165 176.600 0.169 0.000 0.944 267 K CA -0.717 55.642 56.287 0.119 0.000 0.823 267 K CB 1.900 34.433 32.500 0.056 0.000 1.113 267 K HN 0.073 nan 8.250 nan 0.000 0.431 268 W N 2.360 123.651 121.300 -0.015 0.000 2.397 268 W HA 0.008 4.665 4.660 -0.004 0.000 0.327 268 W C 0.551 177.057 176.519 -0.022 0.000 1.421 268 W CA 1.734 59.067 57.345 -0.021 0.000 1.288 268 W CB 0.464 29.901 29.460 -0.038 0.000 1.312 268 W HN 1.017 nan 8.180 nan 0.000 0.559 269 G N 4.317 113.013 108.800 -0.175 0.000 2.138 269 G HA2 -0.292 3.665 3.960 -0.004 0.000 0.193 269 G HA3 -0.292 3.665 3.960 -0.004 0.000 0.193 269 G C -0.378 174.469 174.900 -0.088 0.000 0.998 269 G CA -0.266 44.781 45.100 -0.088 0.000 0.668 269 G HN 0.601 nan 8.290 nan 0.000 0.516 270 L N 1.278 122.427 121.223 -0.123 0.000 2.573 270 L HA 0.263 4.600 4.340 -0.004 0.000 0.290 270 L C 0.950 177.782 176.870 -0.064 0.000 1.247 270 L CA 0.504 55.255 54.840 -0.147 0.000 0.876 270 L CB -0.023 41.977 42.059 -0.099 0.000 1.123 270 L HN 0.365 nan 8.230 nan 0.000 0.505 271 H N 4.376 123.424 119.070 -0.037 0.000 2.998 271 H HA 0.065 4.618 4.556 -0.004 0.000 0.241 271 H C 1.154 176.440 175.328 -0.069 0.000 1.852 271 H CA -0.102 55.927 56.048 -0.030 0.000 1.419 271 H CB 0.480 30.234 29.762 -0.012 0.000 1.793 271 H HN 0.644 nan 8.280 nan 0.000 0.553 272 V N 1.746 121.634 119.914 -0.043 0.000 2.427 272 V HA -0.259 3.859 4.120 -0.004 0.000 0.248 272 V C 1.453 177.380 176.094 -0.278 0.000 1.051 272 V CA 1.704 63.883 62.300 -0.200 0.000 1.048 272 V CB -0.428 31.224 31.823 -0.284 0.000 0.666 272 V HN 0.534 nan 8.190 nan 0.000 0.456 273 F N 0.504 120.391 119.950 -0.105 0.000 2.186 273 F HA -0.039 4.485 4.527 -0.004 0.000 0.299 273 F C 2.581 178.318 175.800 -0.104 0.000 1.090 273 F CA 1.977 59.883 58.000 -0.157 0.000 1.307 273 F CB -0.636 38.214 39.000 -0.249 0.000 1.019 273 F HN 0.065 nan 8.300 nan 0.000 0.489 274 R N 0.686 121.240 120.500 0.089 0.000 2.081 274 R HA -0.131 4.207 4.340 -0.004 0.000 0.235 274 R C 2.212 178.523 176.300 0.018 0.000 1.131 274 R CA 1.466 57.589 56.100 0.038 0.000 0.960 274 R CB -0.474 29.851 30.300 0.041 0.000 0.856 274 R HN 0.261 nan 8.270 nan 0.000 0.436 275 I N 0.645 121.219 120.570 0.007 0.000 2.226 275 I HA -0.268 3.900 4.170 -0.004 0.000 0.245 275 I C 2.531 178.629 176.117 -0.031 0.000 1.100 275 I CA 1.294 62.583 61.300 -0.018 0.000 1.374 275 I CB -0.352 37.627 38.000 -0.036 0.000 1.057 275 I HN 0.293 nan 8.210 nan 0.000 0.413 276 A N 0.517 123.312 122.820 -0.041 0.000 1.883 276 A HA -0.264 4.054 4.320 -0.004 0.000 0.217 276 A C 2.195 179.769 177.584 -0.016 0.000 1.186 276 A CA 1.990 54.005 52.037 -0.037 0.000 0.624 276 A CB -0.645 18.334 19.000 -0.035 0.000 0.822 276 A HN 0.462 nan 8.150 nan 0.000 0.444 277 E N -0.234 119.964 120.200 -0.003 0.000 2.017 277 E HA -0.152 4.196 4.350 -0.004 0.000 0.193 277 E C 1.945 178.538 176.600 -0.011 0.000 0.997 277 E CA 1.352 57.748 56.400 -0.006 0.000 0.804 277 E CB -0.335 29.361 29.700 -0.006 0.000 0.757 277 E HN 0.603 nan 8.360 nan 0.000 0.448 278 L N 1.031 122.247 121.223 -0.011 0.000 2.191 278 L HA -0.125 4.212 4.340 -0.004 0.000 0.212 278 L C 2.328 179.188 176.870 -0.016 0.000 1.103 278 L CA 1.095 55.928 54.840 -0.012 0.000 0.769 278 L CB -0.296 41.758 42.059 -0.009 0.000 0.908 278 L HN 0.166 nan 8.230 nan 0.000 0.438 279 S N -0.845 114.843 115.700 -0.019 0.000 2.605 279 S HA 0.204 4.672 4.470 -0.004 0.000 0.217 279 S C 1.344 175.932 174.600 -0.020 0.000 0.958 279 S CA 0.187 58.374 58.200 -0.022 0.000 0.919 279 S CB 0.252 63.434 63.200 -0.029 0.000 0.780 279 S HN 0.477 nan 8.310 nan 0.000 0.507 280 G N 2.068 110.857 108.800 -0.017 0.000 2.272 280 G HA2 -0.318 3.639 3.960 -0.004 0.000 0.280 280 G HA3 -0.318 3.639 3.960 -0.004 0.000 0.280 280 G C 0.178 175.068 174.900 -0.016 0.000 1.067 280 G CA 0.002 45.093 45.100 -0.015 0.000 0.902 280 G HN 0.892 nan 8.290 nan 0.000 0.500 281 N N -1.271 117.418 118.700 -0.018 0.000 2.758 281 N HA -0.179 4.559 4.740 -0.004 0.000 0.248 281 N C 0.771 176.264 175.510 -0.028 0.000 1.076 281 N CA 1.495 54.533 53.050 -0.021 0.000 0.696 281 N CB -0.464 38.016 38.487 -0.013 0.000 0.979 281 N HN 0.752 nan 8.380 nan 0.000 0.550 282 R N -0.322 120.157 120.500 -0.034 0.000 2.776 282 R HA 0.206 4.543 4.340 -0.004 0.000 0.391 282 R C -1.688 174.579 176.300 -0.055 0.000 1.116 282 R CA -0.900 55.176 56.100 -0.041 0.000 1.056 282 R CB 0.816 31.099 30.300 -0.029 0.000 1.369 282 R HN 0.313 nan 8.270 nan 0.000 0.590 283 P HA -0.165 nan 4.420 nan 0.000 0.217 283 P C 1.397 178.637 177.300 -0.100 0.000 1.150 283 P CA 0.738 63.785 63.100 -0.089 0.000 0.832 283 P CB 0.374 32.004 31.700 -0.116 0.000 0.787 284 L N -0.295 120.854 121.223 -0.122 0.000 2.056 284 L HA -0.052 4.285 4.340 -0.004 0.000 0.207 284 L C 2.290 179.108 176.870 -0.087 0.000 1.078 284 L CA 2.163 56.923 54.840 -0.133 0.000 0.749 284 L CB -1.631 40.315 42.059 -0.189 0.000 0.901 284 L HN -0.091 nan 8.230 nan 0.000 0.433 285 T N -0.722 113.792 114.554 -0.068 0.000 2.708 285 T HA -0.169 4.178 4.350 -0.004 0.000 0.266 285 T C 1.914 176.613 174.700 -0.002 0.000 1.037 285 T CA 2.038 64.115 62.100 -0.040 0.000 1.146 285 T CB -0.515 68.335 68.868 -0.030 0.000 0.865 285 T HN 0.395 nan 8.240 nan 0.000 0.435 286 V N -0.099 119.805 119.914 -0.016 0.000 2.453 286 V HA 0.024 4.141 4.120 -0.004 0.000 0.247 286 V C 2.222 178.309 176.094 -0.013 0.000 1.048 286 V CA 1.226 63.517 62.300 -0.014 0.000 1.049 286 V CB -0.943 30.858 31.823 -0.037 0.000 0.672 286 V HN 0.459 nan 8.190 nan 0.000 0.457 287 I N -0.652 119.900 120.570 -0.031 0.000 2.286 287 I HA -0.127 4.041 4.170 -0.004 0.000 0.245 287 I C 2.880 178.995 176.117 -0.003 0.000 1.104 287 I CA 1.634 62.914 61.300 -0.033 0.000 1.397 287 I CB -0.299 37.664 38.000 -0.061 0.000 1.072 287 I HN 0.240 nan 8.210 nan 0.000 0.417 288 M N -0.199 119.401 119.600 -0.000 0.000 2.117 288 M HA -0.243 4.234 4.480 -0.004 0.000 0.262 288 M C 2.507 178.847 176.300 0.066 0.000 1.065 288 M CA 1.804 57.120 55.300 0.027 0.000 1.114 288 M CB -1.379 31.174 32.600 -0.080 0.000 1.361 288 M HN 0.321 nan 8.290 nan 0.000 0.408 289 H N 0.422 119.441 119.070 -0.085 0.000 2.321 289 H HA -0.076 4.478 4.556 -0.004 0.000 0.300 289 H C 1.714 177.065 175.328 0.038 0.000 1.087 289 H CA 2.131 58.144 56.048 -0.057 0.000 1.319 289 H CB -0.337 29.388 29.762 -0.063 0.000 1.379 289 H HN 0.269 nan 8.280 nan 0.000 0.501 290 T N 1.150 115.790 114.554 0.144 0.000 2.720 290 T HA -0.109 4.239 4.350 -0.004 0.000 0.268 290 T C 2.425 177.163 174.700 0.063 0.000 1.037 290 T CA 1.544 63.676 62.100 0.054 0.000 1.144 290 T CB -0.228 68.632 68.868 -0.014 0.000 0.864 290 T HN 0.274 nan 8.240 nan 0.000 0.444 291 I N -0.183 120.413 120.570 0.043 0.000 2.353 291 I HA -0.082 4.085 4.170 -0.004 0.000 0.248 291 I C 1.973 178.161 176.117 0.117 0.000 1.119 291 I CA 1.085 62.336 61.300 -0.081 0.000 1.417 291 I CB -0.271 37.612 38.000 -0.194 0.000 1.078 291 I HN 0.130 nan 8.210 nan 0.000 0.421 292 F N 1.244 121.208 119.950 0.024 0.000 2.134 292 F HA -0.227 4.297 4.527 -0.005 0.000 0.299 292 F C 2.668 178.523 175.800 0.092 0.000 1.097 292 F CA 1.449 59.493 58.000 0.073 0.000 1.264 292 F CB -0.718 38.320 39.000 0.063 0.000 1.001 292 F HN 0.092 nan 8.300 nan 0.000 0.479 293 Q N -0.415 119.564 119.800 0.297 0.000 2.016 293 Q HA -0.249 4.088 4.340 -0.004 0.000 0.200 293 Q C 2.142 178.215 176.000 0.120 0.000 0.978 293 Q CA 1.716 57.634 55.803 0.193 0.000 0.833 293 Q CB -0.378 28.461 28.738 0.169 0.000 0.895 293 Q HN 0.266 nan 8.270 nan 0.000 0.427 294 E N 1.166 121.425 120.200 0.098 0.000 2.114 294 E HA -0.207 4.140 4.350 -0.004 0.000 0.199 294 E C 1.387 178.047 176.600 0.100 0.000 1.008 294 E CA 1.512 57.965 56.400 0.088 0.000 0.810 294 E CB 0.064 29.808 29.700 0.074 0.000 0.739 294 E HN 0.157 nan 8.360 nan 0.000 0.456 295 R N -0.165 120.389 120.500 0.090 0.000 2.317 295 R HA 0.039 4.376 4.340 -0.004 0.000 0.208 295 R C 0.069 176.396 176.300 0.046 0.000 0.914 295 R CA 0.614 56.759 56.100 0.075 0.000 1.060 295 R CB 0.170 30.504 30.300 0.057 0.000 1.015 295 R HN 0.114 nan 8.270 nan 0.000 0.498 296 D N 0.360 120.796 120.400 0.059 0.000 2.837 296 D HA -0.182 4.455 4.640 -0.004 0.000 0.230 296 D C 0.529 176.856 176.300 0.045 0.000 1.152 296 D CA 0.477 54.509 54.000 0.054 0.000 0.736 296 D CB -1.031 39.788 40.800 0.030 0.000 1.084 296 D HN 0.264 nan 8.370 nan 0.000 0.429 297 L N -0.750 120.502 121.223 0.048 0.000 2.217 297 L HA -0.108 4.230 4.340 -0.004 0.000 0.211 297 L C 2.391 179.386 176.870 0.209 0.000 1.107 297 L CA 0.528 55.415 54.840 0.079 0.000 0.783 297 L CB -0.198 41.710 42.059 -0.251 0.000 0.919 297 L HN 0.182 nan 8.230 nan 0.000 0.442 298 L N -0.122 121.231 121.223 0.218 0.000 2.027 298 L HA -0.212 4.126 4.340 -0.004 0.000 0.206 298 L C 2.607 179.550 176.870 0.122 0.000 1.074 298 L CA 1.634 56.593 54.840 0.198 0.000 0.745 298 L CB -0.612 41.544 42.059 0.162 0.000 0.898 298 L HN 0.156 nan 8.230 nan 0.000 0.433 299 K N -0.687 119.758 120.400 0.075 0.000 2.025 299 K HA -0.156 4.162 4.320 -0.004 0.000 0.207 299 K C 2.068 178.650 176.600 -0.030 0.000 1.049 299 K CA 1.823 58.126 56.287 0.026 0.000 0.933 299 K CB -0.132 32.377 32.500 0.014 0.000 0.714 299 K HN 0.221 nan 8.250 nan 0.000 0.438 300 T N 0.211 114.709 114.554 -0.094 0.000 2.746 300 T HA -0.116 4.231 4.350 -0.004 0.000 0.267 300 T C 1.008 175.450 174.700 -0.431 0.000 1.039 300 T CA 1.398 63.306 62.100 -0.321 0.000 1.142 300 T CB -0.161 68.416 68.868 -0.486 0.000 0.866 300 T HN 0.166 nan 8.240 nan 0.000 0.444 301 F N 0.733 120.705 119.950 0.038 0.000 2.653 301 F HA 0.404 4.930 4.527 -0.003 0.000 0.304 301 F C 0.735 176.568 175.800 0.054 0.000 1.092 301 F CA -0.687 57.344 58.000 0.052 0.000 1.279 301 F CB -0.194 38.853 39.000 0.079 0.000 1.044 301 F HN -0.080 nan 8.300 nan 0.000 0.564 302 K N 1.126 121.609 120.400 0.139 0.000 3.148 302 K HA -0.209 4.109 4.320 -0.004 0.000 0.267 302 K C -0.449 176.215 176.600 0.106 0.000 0.996 302 K CA 0.295 56.640 56.287 0.097 0.000 0.737 302 K CB -1.895 30.647 32.500 0.070 0.000 1.308 302 K HN 0.328 nan 8.250 nan 0.000 0.470 303 I N 1.656 122.302 120.570 0.127 0.000 2.337 303 I HA 0.144 4.312 4.170 -0.004 0.000 0.291 303 I C -1.781 174.361 176.117 0.042 0.000 1.046 303 I CA -2.329 59.021 61.300 0.084 0.000 1.324 303 I CB 0.404 38.475 38.000 0.118 0.000 1.409 303 I HN -0.098 nan 8.210 nan 0.000 0.494 304 P HA -0.026 nan 4.420 nan 0.000 0.268 304 P C 0.822 178.113 177.300 -0.015 0.000 1.204 304 P CA -0.053 63.052 63.100 0.008 0.000 0.768 304 P CB 1.154 32.856 31.700 0.003 0.000 0.842 305 V N 3.114 123.025 119.914 -0.005 0.000 2.343 305 V HA -0.234 3.883 4.120 -0.004 0.000 0.247 305 V C 1.707 177.776 176.094 -0.041 0.000 1.051 305 V CA 2.644 64.926 62.300 -0.030 0.000 1.036 305 V CB -0.932 30.909 31.823 0.030 0.000 0.654 305 V HN 0.655 nan 8.190 nan 0.000 0.451 306 D N -1.263 119.131 120.400 -0.010 0.000 2.144 306 D HA -0.180 4.457 4.640 -0.004 0.000 0.199 306 D C 1.941 178.229 176.300 -0.019 0.000 0.984 306 D CA 1.948 55.945 54.000 -0.006 0.000 0.834 306 D CB -0.926 39.877 40.800 0.006 0.000 0.955 306 D HN 0.492 nan 8.370 nan 0.000 0.465 307 T N 0.918 115.455 114.554 -0.027 0.000 2.777 307 T HA -0.079 4.269 4.350 -0.004 0.000 0.266 307 T C 1.915 176.587 174.700 -0.048 0.000 1.040 307 T CA 0.838 62.921 62.100 -0.030 0.000 1.141 307 T CB -0.376 68.468 68.868 -0.040 0.000 0.868 307 T HN 0.065 nan 8.240 nan 0.000 0.444 308 L N 1.240 122.399 121.223 -0.106 0.000 1.989 308 L HA -0.010 4.328 4.340 -0.004 0.000 0.211 308 L C 2.171 178.953 176.870 -0.147 0.000 1.071 308 L CA 1.616 56.347 54.840 -0.182 0.000 0.749 308 L CB -0.673 41.196 42.059 -0.317 0.000 0.890 308 L HN 0.260 nan 8.230 nan 0.000 0.431 309 I N -1.171 119.317 120.570 -0.136 0.000 2.179 309 I HA -0.312 3.856 4.170 -0.004 0.000 0.242 309 I C 2.213 178.310 176.117 -0.035 0.000 1.088 309 I CA 1.758 63.014 61.300 -0.072 0.000 1.357 309 I CB -0.805 37.188 38.000 -0.011 0.000 1.051 309 I HN 0.288 nan 8.210 nan 0.000 0.409 310 T N -0.166 114.380 114.554 -0.014 0.000 2.746 310 T HA -0.243 4.105 4.350 -0.004 0.000 0.267 310 T C 1.792 176.492 174.700 0.000 0.000 1.039 310 T CA 1.500 63.600 62.100 0.001 0.000 1.142 310 T CB -0.477 68.401 68.868 0.015 0.000 0.866 310 T HN 0.342 nan 8.240 nan 0.000 0.444 311 Y N 1.765 122.020 120.300 -0.076 0.000 2.145 311 Y HA -0.069 4.478 4.550 -0.005 0.000 0.286 311 Y C 2.016 177.878 175.900 -0.063 0.000 1.145 311 Y CA 1.095 59.151 58.100 -0.073 0.000 1.148 311 Y CB -0.535 37.858 38.460 -0.111 0.000 0.981 311 Y HN 0.111 nan 8.280 nan 0.000 0.507 312 L N -0.660 120.498 121.223 -0.108 0.000 2.046 312 L HA -0.286 4.051 4.340 -0.004 0.000 0.208 312 L C 2.549 179.319 176.870 -0.167 0.000 1.077 312 L CA 1.759 56.503 54.840 -0.161 0.000 0.747 312 L CB -0.527 41.468 42.059 -0.106 0.000 0.896 312 L HN 0.327 nan 8.230 nan 0.000 0.432 313 M N -1.076 118.458 119.600 -0.109 0.000 2.117 313 M HA -0.181 4.297 4.480 -0.004 0.000 0.262 313 M C 2.286 178.544 176.300 -0.071 0.000 1.065 313 M CA 1.876 57.134 55.300 -0.069 0.000 1.114 313 M CB -0.606 31.972 32.600 -0.037 0.000 1.361 313 M HN 0.233 nan 8.290 nan 0.000 0.408 314 T N 1.209 115.691 114.554 -0.120 0.000 2.708 314 T HA -0.157 4.191 4.350 -0.004 0.000 0.266 314 T C 1.689 176.335 174.700 -0.088 0.000 1.037 314 T CA 1.347 63.395 62.100 -0.086 0.000 1.146 314 T CB -0.379 68.400 68.868 -0.148 0.000 0.865 314 T HN 0.242 nan 8.240 nan 0.000 0.435 315 L N 1.349 122.355 121.223 -0.361 0.000 1.989 315 L HA -0.068 4.269 4.340 -0.004 0.000 0.211 315 L C 2.475 179.377 176.870 0.054 0.000 1.071 315 L CA 2.063 56.739 54.840 -0.273 0.000 0.749 315 L CB -0.717 41.069 42.059 -0.455 0.000 0.890 315 L HN 0.284 nan 8.230 nan 0.000 0.431 316 E N -0.796 119.420 120.200 0.026 0.000 2.085 316 E HA -0.273 4.074 4.350 -0.004 0.000 0.194 316 E C 1.703 178.390 176.600 0.144 0.000 0.994 316 E CA 1.576 58.036 56.400 0.100 0.000 0.801 316 E CB -0.099 29.593 29.700 -0.015 0.000 0.743 316 E HN 0.545 nan 8.360 nan 0.000 0.453 317 D N -0.616 119.835 120.400 0.084 0.000 2.265 317 D HA -0.141 4.496 4.640 -0.004 0.000 0.208 317 D C 1.021 177.304 176.300 -0.030 0.000 0.977 317 D CA 1.045 55.063 54.000 0.030 0.000 0.871 317 D CB -0.156 40.645 40.800 0.002 0.000 0.925 317 D HN 0.391 nan 8.370 nan 0.000 0.485 318 H N -1.881 117.205 119.070 0.028 0.000 2.539 318 H HA 0.147 4.700 4.556 -0.004 0.000 0.269 318 H C -0.326 175.011 175.328 0.014 0.000 0.980 318 H CA -0.116 55.936 56.048 0.007 0.000 1.152 318 H CB -0.052 29.667 29.762 -0.071 0.000 1.407 318 H HN 0.101 nan 8.280 nan 0.000 0.564 319 Y N 0.764 121.149 120.300 0.141 0.000 2.319 319 Y HA 0.109 4.658 4.550 -0.002 0.000 0.328 319 Y C 0.640 176.673 175.900 0.222 0.000 1.133 319 Y CA -0.262 57.928 58.100 0.150 0.000 1.265 319 Y CB 0.481 38.966 38.460 0.042 0.000 1.218 319 Y HN 0.242 nan 8.280 nan 0.000 0.508 320 H N 2.152 121.326 119.070 0.173 0.000 2.742 320 H HA 0.224 4.777 4.556 -0.005 0.000 0.302 320 H C 0.478 175.866 175.328 0.100 0.000 1.069 320 H CA -0.082 56.030 56.048 0.106 0.000 1.446 320 H CB 1.430 31.257 29.762 0.110 0.000 1.462 320 H HN 0.977 nan 8.280 nan 0.000 0.499 321 A N 3.416 126.324 122.820 0.148 0.000 2.015 321 A HA -0.178 4.139 4.320 -0.004 0.000 0.219 321 A C 1.801 179.438 177.584 0.088 0.000 1.163 321 A CA 1.475 53.567 52.037 0.091 0.000 0.646 321 A CB -0.115 18.908 19.000 0.039 0.000 0.806 321 A HN 0.847 nan 8.150 nan 0.000 0.448 322 D N -0.697 119.767 120.400 0.105 0.000 2.340 322 D HA 0.052 4.689 4.640 -0.004 0.000 0.220 322 D C 0.125 176.493 176.300 0.113 0.000 1.039 322 D CA 0.158 54.213 54.000 0.092 0.000 0.866 322 D CB -0.258 40.589 40.800 0.078 0.000 0.913 322 D HN 0.155 nan 8.370 nan 0.000 0.523 323 V N 1.410 121.414 119.914 0.150 0.000 2.407 323 V HA 0.383 4.501 4.120 -0.004 0.000 0.278 323 V C 1.412 177.568 176.094 0.104 0.000 1.037 323 V CA -0.182 62.203 62.300 0.142 0.000 0.900 323 V CB 1.205 33.136 31.823 0.180 0.000 0.983 323 V HN 0.199 nan 8.190 nan 0.000 0.459 324 A N 4.060 126.929 122.820 0.081 0.000 1.929 324 A HA -0.111 4.207 4.320 -0.004 0.000 0.216 324 A C 1.735 179.369 177.584 0.082 0.000 1.176 324 A CA 1.524 53.597 52.037 0.061 0.000 0.628 324 A CB -0.248 18.771 19.000 0.031 0.000 0.816 324 A HN 0.907 nan 8.150 nan 0.000 0.444 325 Y N -0.873 119.371 120.300 -0.093 0.000 2.447 325 Y HA 0.210 4.757 4.550 -0.005 0.000 0.286 325 Y C 0.737 176.473 175.900 -0.274 0.000 1.153 325 Y CA 0.496 58.474 58.100 -0.202 0.000 1.241 325 Y CB 0.163 38.339 38.460 -0.473 0.000 1.284 325 Y HN 0.354 nan 8.280 nan 0.000 0.520 326 H N 2.125 121.153 119.070 -0.069 0.000 3.220 326 H HA 0.182 4.736 4.556 -0.003 0.000 0.225 326 H C -0.761 174.588 175.328 0.034 0.000 1.869 326 H CA -0.089 55.857 56.048 -0.170 0.000 1.428 326 H CB -0.921 28.526 29.762 -0.525 0.000 1.792 326 H HN 0.401 nan 8.280 nan 0.000 0.595 327 N N -0.723 118.037 118.700 0.101 0.000 3.091 327 N HA 0.039 4.777 4.740 -0.004 0.000 0.329 327 N C 0.966 176.391 175.510 -0.142 0.000 1.430 327 N CA -0.977 52.159 53.050 0.143 0.000 0.755 327 N CB 0.331 38.878 38.487 0.099 0.000 1.626 327 N HN 0.126 nan 8.380 nan 0.000 0.614 328 N N 0.129 118.705 118.700 -0.207 0.000 2.289 328 N HA -0.123 4.615 4.740 -0.004 0.000 0.184 328 N C 1.155 176.465 175.510 -0.333 0.000 1.016 328 N CA 1.212 53.983 53.050 -0.465 0.000 0.872 328 N CB -0.489 37.870 38.487 -0.213 0.000 0.973 328 N HN 0.679 nan 8.380 nan 0.000 0.433 329 I N 0.327 120.800 120.570 -0.162 0.000 2.286 329 I HA -0.203 3.964 4.170 -0.004 0.000 0.245 329 I C 2.609 178.696 176.117 -0.050 0.000 1.104 329 I CA 1.252 62.487 61.300 -0.109 0.000 1.397 329 I CB -0.549 37.413 38.000 -0.063 0.000 1.072 329 I HN 0.158 nan 8.210 nan 0.000 0.417 330 H N 1.695 120.660 119.070 -0.175 0.000 2.353 330 H HA -0.133 4.420 4.556 -0.005 0.000 0.300 330 H C 2.165 177.290 175.328 -0.338 0.000 1.090 330 H CA 1.783 57.589 56.048 -0.404 0.000 1.327 330 H CB -0.070 29.309 29.762 -0.638 0.000 1.383 330 H HN 0.269 nan 8.280 nan 0.000 0.508 331 A N 1.046 123.535 122.820 -0.552 0.000 1.883 331 A HA -0.102 4.216 4.320 -0.004 0.000 0.217 331 A C 2.688 180.048 177.584 -0.374 0.000 1.186 331 A CA 2.051 53.760 52.037 -0.546 0.000 0.624 331 A CB -1.502 16.962 19.000 -0.893 0.000 0.822 331 A HN 0.650 nan 8.150 nan 0.000 0.444 332 A N -0.131 122.490 122.820 -0.332 0.000 1.908 332 A HA -0.229 4.089 4.320 -0.004 0.000 0.218 332 A C 1.859 179.318 177.584 -0.209 0.000 1.181 332 A CA 2.331 54.233 52.037 -0.224 0.000 0.627 332 A CB -0.717 18.166 19.000 -0.194 0.000 0.818 332 A HN 0.581 nan 8.150 nan 0.000 0.445 333 D N -0.590 119.659 120.400 -0.251 0.000 2.097 333 D HA -0.107 4.531 4.640 -0.004 0.000 0.197 333 D C 1.786 177.907 176.300 -0.298 0.000 0.984 333 D CA 1.557 55.405 54.000 -0.253 0.000 0.826 333 D CB -0.130 40.519 40.800 -0.251 0.000 0.973 333 D HN 0.144 nan 8.370 nan 0.000 0.460 334 V N -0.059 119.629 119.914 -0.375 0.000 2.343 334 V HA -0.189 3.928 4.120 -0.004 0.000 0.247 334 V C 2.667 178.647 176.094 -0.190 0.000 1.051 334 V CA 1.193 63.301 62.300 -0.319 0.000 1.036 334 V CB -0.387 31.189 31.823 -0.412 0.000 0.654 334 V HN 0.146 nan 8.190 nan 0.000 0.451 335 V N -0.127 119.698 119.914 -0.149 0.000 2.287 335 V HA -0.310 3.807 4.120 -0.004 0.000 0.248 335 V C 2.540 178.634 176.094 0.000 0.000 1.053 335 V CA 2.409 64.676 62.300 -0.054 0.000 1.027 335 V CB -0.618 31.181 31.823 -0.039 0.000 0.646 335 V HN 0.573 nan 8.190 nan 0.000 0.447 336 Q N -0.313 119.466 119.800 -0.035 0.000 2.123 336 Q HA -0.145 4.193 4.340 -0.004 0.000 0.199 336 Q C 2.373 178.412 176.000 0.065 0.000 0.966 336 Q CA 1.958 57.780 55.803 0.031 0.000 0.845 336 Q CB -0.072 28.646 28.738 -0.032 0.000 0.907 336 Q HN 0.665 nan 8.270 nan 0.000 0.439 337 S N 0.119 115.786 115.700 -0.055 0.000 2.368 337 S HA -0.098 4.369 4.470 -0.004 0.000 0.224 337 S C 1.984 176.687 174.600 0.172 0.000 1.029 337 S CA 1.618 59.805 58.200 -0.022 0.000 0.988 337 S CB -0.413 62.656 63.200 -0.219 0.000 0.838 337 S HN 0.454 nan 8.310 nan 0.000 0.462 338 T N 0.891 115.484 114.554 0.064 0.000 2.720 338 T HA -0.179 4.169 4.350 -0.004 0.000 0.268 338 T C 1.733 176.504 174.700 0.118 0.000 1.037 338 T CA 1.878 64.010 62.100 0.053 0.000 1.144 338 T CB -0.505 68.356 68.868 -0.011 0.000 0.864 338 T HN 0.608 nan 8.240 nan 0.000 0.444 339 H N 0.961 120.068 119.070 0.061 0.000 2.352 339 H HA -0.043 4.510 4.556 -0.004 0.000 0.299 339 H C 1.982 177.381 175.328 0.119 0.000 1.097 339 H CA 1.570 57.665 56.048 0.079 0.000 1.311 339 H CB -0.630 29.174 29.762 0.070 0.000 1.377 339 H HN 0.153 nan 8.280 nan 0.000 0.504 340 V N 0.645 120.580 119.914 0.035 0.000 2.307 340 V HA -0.231 3.887 4.120 -0.004 0.000 0.245 340 V C 2.759 178.905 176.094 0.087 0.000 1.045 340 V CA 1.820 64.152 62.300 0.054 0.000 1.024 340 V CB -0.655 31.378 31.823 0.351 0.000 0.651 340 V HN 0.407 nan 8.190 nan 0.000 0.449 341 L N -0.744 120.582 121.223 0.171 0.000 2.083 341 L HA -0.186 4.151 4.340 -0.004 0.000 0.209 341 L C 2.374 179.354 176.870 0.184 0.000 1.083 341 L CA 1.367 56.311 54.840 0.173 0.000 0.752 341 L CB -0.523 41.596 42.059 0.100 0.000 0.899 341 L HN 0.305 nan 8.230 nan 0.000 0.433 342 L N -1.035 120.256 121.223 0.114 0.000 2.191 342 L HA -0.162 4.175 4.340 -0.004 0.000 0.212 342 L C 2.163 179.104 176.870 0.118 0.000 1.103 342 L CA 0.829 55.750 54.840 0.135 0.000 0.769 342 L CB -0.256 41.854 42.059 0.085 0.000 0.908 342 L HN 0.139 nan 8.230 nan 0.000 0.438 343 S N -1.686 114.034 115.700 0.035 0.000 2.605 343 S HA -0.013 4.455 4.470 -0.004 0.000 0.217 343 S C 0.875 175.494 174.600 0.032 0.000 0.958 343 S CA -0.010 58.196 58.200 0.010 0.000 0.919 343 S CB -0.205 62.953 63.200 -0.071 0.000 0.780 343 S HN 0.328 nan 8.310 nan 0.000 0.507 344 T N 3.430 118.026 114.554 0.071 0.000 2.902 344 T HA 0.084 4.431 4.350 -0.004 0.000 0.301 344 T C -1.643 173.069 174.700 0.021 0.000 1.012 344 T CA -1.411 60.721 62.100 0.055 0.000 1.151 344 T CB 0.635 69.570 68.868 0.111 0.000 0.946 344 T HN 0.016 nan 8.240 nan 0.000 0.542 345 P HA -0.150 nan 4.420 nan 0.000 0.218 345 P C 1.171 178.452 177.300 -0.032 0.000 1.154 345 P CA 1.449 64.537 63.100 -0.019 0.000 0.872 345 P CB -0.009 31.674 31.700 -0.029 0.000 0.790 346 A N -1.510 121.280 122.820 -0.049 0.000 2.172 346 A HA -0.068 4.249 4.320 -0.004 0.000 0.216 346 A C 1.776 179.309 177.584 -0.086 0.000 1.154 346 A CA 1.083 53.074 52.037 -0.078 0.000 0.701 346 A CB -1.186 17.743 19.000 -0.117 0.000 0.789 346 A HN 0.199 nan 8.150 nan 0.000 0.465 347 L N -0.612 120.583 121.223 -0.048 0.000 2.857 347 L HA 0.195 4.533 4.340 -0.004 0.000 0.249 347 L C 0.586 177.428 176.870 -0.046 0.000 1.172 347 L CA -0.307 54.500 54.840 -0.056 0.000 0.980 347 L CB 0.080 42.187 42.059 0.079 0.000 1.299 347 L HN 0.377 nan 8.230 nan 0.000 0.535 348 E N 1.476 121.655 120.200 -0.034 0.000 2.465 348 E HA 0.097 4.444 4.350 -0.004 0.000 0.260 348 E C 1.136 177.711 176.600 -0.042 0.000 0.980 348 E CA 0.713 57.102 56.400 -0.019 0.000 0.927 348 E CB 0.579 30.269 29.700 -0.017 0.000 0.934 348 E HN 0.314 nan 8.360 nan 0.000 0.459 349 A N 2.879 125.687 122.820 -0.019 0.000 2.829 349 A HA -0.245 4.073 4.320 -0.004 0.000 0.267 349 A C 1.111 178.647 177.584 -0.080 0.000 1.370 349 A CA 1.176 53.197 52.037 -0.028 0.000 0.900 349 A CB -2.056 16.927 19.000 -0.028 0.000 1.044 349 A HN 0.466 nan 8.150 nan 0.000 0.691 350 V N -1.832 117.984 119.914 -0.162 0.000 2.302 350 V HA 0.062 4.180 4.120 -0.004 0.000 0.243 350 V C 1.282 177.147 176.094 -0.382 0.000 1.036 350 V CA 1.883 63.963 62.300 -0.366 0.000 1.020 350 V CB -0.424 31.015 31.823 -0.640 0.000 0.657 350 V HN 0.529 nan 8.190 nan 0.000 0.453 351 F N 0.818 120.782 119.950 0.023 0.000 2.397 351 F HA 0.464 4.988 4.527 -0.004 0.000 0.331 351 F C 1.015 176.840 175.800 0.042 0.000 1.090 351 F CA -0.939 57.082 58.000 0.035 0.000 1.065 351 F CB 0.620 39.645 39.000 0.042 0.000 1.184 351 F HN 0.007 nan 8.300 nan 0.000 0.499 352 T N -2.089 112.620 114.554 0.258 0.000 2.828 352 T HA 0.097 4.444 4.350 -0.004 0.000 0.290 352 T C 0.801 175.616 174.700 0.191 0.000 1.019 352 T CA -0.727 61.478 62.100 0.176 0.000 1.031 352 T CB 0.743 69.704 68.868 0.154 0.000 1.001 352 T HN 0.514 nan 8.240 nan 0.000 0.531 353 D N 0.064 120.570 120.400 0.177 0.000 2.182 353 D HA -0.082 4.555 4.640 -0.004 0.000 0.201 353 D C 1.882 178.398 176.300 0.360 0.000 0.986 353 D CA 0.735 54.877 54.000 0.238 0.000 0.847 353 D CB -0.216 40.677 40.800 0.155 0.000 0.942 353 D HN 0.406 nan 8.370 nan 0.000 0.467 354 L N 1.219 122.663 121.223 0.368 0.000 2.056 354 L HA -0.126 4.211 4.340 -0.004 0.000 0.207 354 L C 1.993 178.886 176.870 0.038 0.000 1.078 354 L CA 1.642 56.584 54.840 0.169 0.000 0.749 354 L CB -0.260 41.891 42.059 0.153 0.000 0.901 354 L HN -0.086 nan 8.230 nan 0.000 0.433 355 E N -0.520 119.734 120.200 0.091 0.000 2.106 355 E HA -0.213 4.134 4.350 -0.004 0.000 0.192 355 E C 2.263 178.837 176.600 -0.042 0.000 0.984 355 E CA 1.512 57.932 56.400 0.033 0.000 0.806 355 E CB -0.174 29.593 29.700 0.112 0.000 0.750 355 E HN 0.524 nan 8.360 nan 0.000 0.458 356 I N 0.732 121.315 120.570 0.022 0.000 2.163 356 I HA -0.275 3.893 4.170 -0.004 0.000 0.243 356 I C 2.448 178.559 176.117 -0.010 0.000 1.085 356 I CA 0.689 61.995 61.300 0.009 0.000 1.347 356 I CB -0.181 37.868 38.000 0.082 0.000 1.044 356 I HN 0.160 nan 8.210 nan 0.000 0.408 357 L N 1.169 122.376 121.223 -0.025 0.000 2.042 357 L HA -0.184 4.153 4.340 -0.004 0.000 0.210 357 L C 2.557 179.435 176.870 0.014 0.000 1.076 357 L CA 2.174 56.963 54.840 -0.085 0.000 0.749 357 L CB -0.777 41.109 42.059 -0.288 0.000 0.893 357 L HN 0.201 nan 8.230 nan 0.000 0.432 358 A N -0.417 122.389 122.820 -0.024 0.000 1.883 358 A HA -0.152 4.166 4.320 -0.004 0.000 0.217 358 A C 2.449 180.084 177.584 0.084 0.000 1.186 358 A CA 2.097 54.156 52.037 0.037 0.000 0.624 358 A CB -1.262 17.737 19.000 -0.002 0.000 0.822 358 A HN 0.600 nan 8.150 nan 0.000 0.444 359 A N -0.520 122.303 122.820 0.005 0.000 1.930 359 A HA 0.017 4.334 4.320 -0.004 0.000 0.217 359 A C 2.117 179.721 177.584 0.033 0.000 1.175 359 A CA 1.423 53.446 52.037 -0.023 0.000 0.627 359 A CB -0.517 18.412 19.000 -0.118 0.000 0.815 359 A HN 0.492 nan 8.150 nan 0.000 0.443 360 I N -2.107 118.513 120.570 0.083 0.000 2.233 360 I HA -0.159 4.009 4.170 -0.004 0.000 0.243 360 I C 2.297 178.546 176.117 0.221 0.000 1.093 360 I CA 1.252 62.636 61.300 0.141 0.000 1.380 360 I CB -0.299 37.794 38.000 0.156 0.000 1.067 360 I HN 0.418 nan 8.210 nan 0.000 0.413 361 F N 1.855 121.893 119.950 0.147 0.000 2.134 361 F HA -0.240 4.283 4.527 -0.006 0.000 0.299 361 F C 2.479 178.340 175.800 0.101 0.000 1.097 361 F CA 1.429 59.538 58.000 0.180 0.000 1.264 361 F CB -0.363 38.784 39.000 0.245 0.000 1.001 361 F HN 0.009 nan 8.300 nan 0.000 0.479 362 A N -0.510 122.377 122.820 0.112 0.000 1.883 362 A HA -0.208 4.110 4.320 -0.004 0.000 0.217 362 A C 2.377 179.942 177.584 -0.031 0.000 1.186 362 A CA 2.199 54.235 52.037 -0.002 0.000 0.624 362 A CB -1.347 17.686 19.000 0.056 0.000 0.822 362 A HN 0.441 nan 8.150 nan 0.000 0.444 363 S N -0.285 115.401 115.700 -0.023 0.000 2.368 363 S HA -0.063 4.405 4.470 -0.004 0.000 0.225 363 S C 2.304 176.939 174.600 0.058 0.000 1.030 363 S CA 1.241 59.414 58.200 -0.044 0.000 0.999 363 S CB -0.489 62.668 63.200 -0.071 0.000 0.844 363 S HN 0.819 nan 8.310 nan 0.000 0.459 364 A N 1.795 124.602 122.820 -0.022 0.000 1.902 364 A HA -0.047 4.271 4.320 -0.004 0.000 0.217 364 A C 2.075 179.634 177.584 -0.041 0.000 1.181 364 A CA 1.556 53.561 52.037 -0.054 0.000 0.623 364 A CB -0.712 18.253 19.000 -0.059 0.000 0.818 364 A HN 0.690 nan 8.150 nan 0.000 0.443 365 I N -2.861 117.598 120.570 -0.185 0.000 3.793 365 I HA 0.039 4.206 4.170 -0.004 0.000 0.315 365 I C 1.905 177.939 176.117 -0.137 0.000 1.275 365 I CA 0.792 61.966 61.300 -0.209 0.000 1.214 365 I CB -0.524 37.188 38.000 -0.478 0.000 1.018 365 I HN 0.508 nan 8.210 nan 0.000 0.439 366 H N 0.308 119.312 119.070 -0.111 0.000 2.491 366 H HA -0.033 4.520 4.556 -0.004 0.000 0.290 366 H C 0.136 175.295 175.328 -0.282 0.000 1.050 366 H CA 1.099 57.087 56.048 -0.100 0.000 1.309 366 H CB -0.157 29.581 29.762 -0.040 0.000 1.392 366 H HN 0.393 nan 8.280 nan 0.000 0.554 367 D N 1.265 121.117 120.400 -0.914 0.000 2.535 367 D HA 0.113 4.751 4.640 -0.004 0.000 0.229 367 D C -0.084 175.674 176.300 -0.904 0.000 1.238 367 D CA -0.270 53.064 54.000 -1.109 0.000 0.824 367 D CB 0.940 41.498 40.800 -0.403 0.000 1.045 367 D HN 0.106 nan 8.370 nan 0.000 0.500 368 V N 1.501 120.892 119.914 -0.872 0.000 2.599 368 V HA -0.026 4.092 4.120 -0.004 0.000 0.300 368 V C 0.677 176.518 176.094 -0.422 0.000 1.034 368 V CA 0.764 62.414 62.300 -1.084 0.000 1.115 368 V CB 0.748 32.156 31.823 -0.693 0.000 0.934 368 V HN 0.348 nan 8.190 nan 0.000 0.485 369 D N 3.220 123.388 120.400 -0.387 0.000 2.981 369 D HA -0.217 4.421 4.640 -0.004 0.000 0.223 369 D C 0.152 176.372 176.300 -0.132 0.000 1.151 369 D CA 1.211 55.177 54.000 -0.056 0.000 0.827 369 D CB -1.552 39.322 40.800 0.124 0.000 1.101 369 D HN 0.882 nan 8.370 nan 0.000 0.426 370 H N 0.097 119.004 119.070 -0.271 0.000 2.929 370 H HA 0.133 4.687 4.556 -0.003 0.000 0.317 370 H C -1.482 173.595 175.328 -0.417 0.000 1.031 370 H CA -0.256 55.705 56.048 -0.144 0.000 1.466 370 H CB 1.265 30.984 29.762 -0.072 0.000 1.482 370 H HN 0.137 nan 8.280 nan 0.000 0.561 371 P HA 0.077 nan 4.420 nan 0.000 0.249 371 P C 0.677 178.073 177.300 0.159 0.000 1.229 371 P CA 1.149 64.249 63.100 -0.001 0.000 0.788 371 P CB 0.545 32.258 31.700 0.022 0.000 1.072 372 G N -0.248 108.794 108.800 0.404 0.000 2.141 372 G HA2 -0.167 3.790 3.960 -0.004 0.000 0.242 372 G HA3 -0.167 3.790 3.960 -0.004 0.000 0.242 372 G C 0.051 175.059 174.900 0.180 0.000 0.982 372 G CA 0.121 45.393 45.100 0.287 0.000 0.662 372 G HN 0.573 nan 8.290 nan 0.000 0.527 373 V N -1.910 118.076 119.914 0.121 0.000 3.040 373 V HA 0.957 5.075 4.120 -0.004 0.000 0.312 373 V C 0.558 176.683 176.094 0.052 0.000 1.115 373 V CA -0.113 62.160 62.300 -0.044 0.000 0.998 373 V CB 1.573 33.153 31.823 -0.404 0.000 1.042 373 V HN 1.432 nan 8.190 nan 0.000 0.433 374 S N 1.548 117.279 115.700 0.053 0.000 2.614 374 S HA 0.262 4.730 4.470 -0.004 0.000 0.265 374 S C 0.810 175.451 174.600 0.068 0.000 1.303 374 S CA -0.088 58.153 58.200 0.069 0.000 1.000 374 S CB 0.551 63.775 63.200 0.040 0.000 0.935 374 S HN 0.816 nan 8.310 nan 0.000 0.551 375 N N 0.932 119.650 118.700 0.030 0.000 2.094 375 N HA -0.172 4.566 4.740 -0.004 0.000 0.191 375 N C 1.706 177.245 175.510 0.048 0.000 1.023 375 N CA 1.668 54.729 53.050 0.018 0.000 0.857 375 N CB -0.728 37.761 38.487 0.004 0.000 1.013 375 N HN 0.769 nan 8.380 nan 0.000 0.426 376 Q N 0.015 119.850 119.800 0.058 0.000 2.124 376 Q HA -0.016 4.322 4.340 -0.004 0.000 0.202 376 Q C 1.818 177.865 176.000 0.079 0.000 0.977 376 Q CA 1.024 56.858 55.803 0.051 0.000 0.850 376 Q CB -0.520 28.240 28.738 0.037 0.000 0.901 376 Q HN 0.395 nan 8.270 nan 0.000 0.429 377 F N -0.226 119.712 119.950 -0.021 0.000 2.102 377 F HA -0.149 4.375 4.527 -0.005 0.000 0.298 377 F C 1.543 177.334 175.800 -0.015 0.000 1.105 377 F CA 1.319 59.311 58.000 -0.013 0.000 1.239 377 F CB -0.105 38.893 39.000 -0.004 0.000 0.991 377 F HN 0.082 nan 8.300 nan 0.000 0.474 378 L N -0.182 121.157 121.223 0.195 0.000 2.083 378 L HA -0.237 4.100 4.340 -0.004 0.000 0.209 378 L C 2.406 179.265 176.870 -0.019 0.000 1.083 378 L CA 1.321 56.207 54.840 0.078 0.000 0.752 378 L CB -0.691 41.405 42.059 0.061 0.000 0.899 378 L HN 0.210 nan 8.230 nan 0.000 0.433 379 I N -0.111 120.450 120.570 -0.015 0.000 2.202 379 I HA -0.260 3.908 4.170 -0.004 0.000 0.242 379 I C 2.122 178.197 176.117 -0.070 0.000 1.091 379 I CA 1.129 62.411 61.300 -0.031 0.000 1.368 379 I CB -0.383 37.609 38.000 -0.012 0.000 1.058 379 I HN 0.303 nan 8.210 nan 0.000 0.410 380 N N 0.379 119.015 118.700 -0.106 0.000 2.309 380 N HA -0.130 4.608 4.740 -0.004 0.000 0.182 380 N C 1.757 177.154 175.510 -0.188 0.000 1.018 380 N CA 1.846 54.812 53.050 -0.140 0.000 0.876 380 N CB -0.583 37.812 38.487 -0.154 0.000 0.972 380 N HN 0.462 nan 8.380 nan 0.000 0.434 381 T N -2.342 112.057 114.554 -0.258 0.000 3.148 381 T HA 0.076 4.424 4.350 -0.004 0.000 0.253 381 T C 0.229 174.853 174.700 -0.126 0.000 1.134 381 T CA -0.209 61.748 62.100 -0.238 0.000 1.051 381 T CB -0.107 68.557 68.868 -0.340 0.000 0.959 381 T HN -0.004 nan 8.240 nan 0.000 0.525 382 N N 1.718 120.361 118.700 -0.095 0.000 2.754 382 N HA -0.152 4.586 4.740 -0.004 0.000 0.248 382 N C 0.021 175.502 175.510 -0.050 0.000 1.093 382 N CA 0.913 53.926 53.050 -0.061 0.000 0.699 382 N CB -2.124 36.331 38.487 -0.053 0.000 1.016 382 N HN 0.917 nan 8.380 nan 0.000 0.552 383 S N -1.281 114.391 115.700 -0.047 0.000 2.573 383 S HA 0.077 4.544 4.470 -0.004 0.000 0.277 383 S C 1.383 175.963 174.600 -0.034 0.000 1.346 383 S CA -0.029 58.153 58.200 -0.030 0.000 1.034 383 S CB 1.804 64.997 63.200 -0.012 0.000 0.879 383 S HN 0.364 nan 8.310 nan 0.000 0.528 384 E N 1.341 121.520 120.200 -0.036 0.000 2.097 384 E HA -0.180 4.168 4.350 -0.004 0.000 0.196 384 E C 1.702 178.262 176.600 -0.068 0.000 1.000 384 E CA 1.299 57.670 56.400 -0.049 0.000 0.804 384 E CB -0.193 29.482 29.700 -0.043 0.000 0.740 384 E HN 0.796 nan 8.360 nan 0.000 0.454 385 L N 0.156 121.339 121.223 -0.067 0.000 2.017 385 L HA -0.198 4.139 4.340 -0.004 0.000 0.208 385 L C 2.645 179.524 176.870 0.016 0.000 1.073 385 L CA 1.228 56.034 54.840 -0.057 0.000 0.745 385 L CB -0.476 41.517 42.059 -0.110 0.000 0.894 385 L HN 0.251 nan 8.230 nan 0.000 0.432 386 A N -0.471 122.353 122.820 0.006 0.000 1.933 386 A HA -0.233 4.085 4.320 -0.004 0.000 0.218 386 A C 2.152 179.738 177.584 0.003 0.000 1.175 386 A CA 1.482 53.533 52.037 0.024 0.000 0.628 386 A CB -0.610 18.390 19.000 0.001 0.000 0.814 386 A HN 0.342 nan 8.150 nan 0.000 0.444 387 L N -1.367 119.836 121.223 -0.033 0.000 2.046 387 L HA -0.136 4.202 4.340 -0.004 0.000 0.208 387 L C 2.497 179.313 176.870 -0.090 0.000 1.077 387 L CA 2.424 57.234 54.840 -0.050 0.000 0.747 387 L CB -0.416 41.610 42.059 -0.054 0.000 0.896 387 L HN 0.476 nan 8.230 nan 0.000 0.432 388 M N -1.445 118.056 119.600 -0.164 0.000 2.117 388 M HA -0.225 4.252 4.480 -0.004 0.000 0.262 388 M C 1.325 177.378 176.300 -0.411 0.000 1.065 388 M CA 1.870 56.964 55.300 -0.342 0.000 1.114 388 M CB -0.438 31.837 32.600 -0.542 0.000 1.361 388 M HN 0.289 nan 8.290 nan 0.000 0.408 389 Y N 0.358 120.647 120.300 -0.018 0.000 2.571 389 Y HA 0.280 4.833 4.550 0.004 0.000 0.275 389 Y C 0.304 176.197 175.900 -0.011 0.000 1.179 389 Y CA -0.640 57.454 58.100 -0.011 0.000 1.242 389 Y CB -0.144 38.307 38.460 -0.016 0.000 1.126 389 Y HN 0.292 nan 8.280 nan 0.000 0.524 390 N N 1.331 120.075 118.700 0.074 0.000 2.727 390 N HA -0.250 4.488 4.740 -0.004 0.000 0.249 390 N C -0.688 174.855 175.510 0.055 0.000 1.048 390 N CA 1.532 54.611 53.050 0.049 0.000 0.714 390 N CB -1.242 37.271 38.487 0.044 0.000 0.959 390 N HN 0.546 nan 8.380 nan 0.000 0.544 391 D N -2.444 117.991 120.400 0.058 0.000 3.070 391 D HA -0.163 4.474 4.640 -0.004 0.000 0.220 391 D C -0.724 175.599 176.300 0.038 0.000 1.176 391 D CA 1.534 55.557 54.000 0.039 0.000 0.924 391 D CB -1.429 39.383 40.800 0.019 0.000 1.124 391 D HN 0.483 nan 8.370 nan 0.000 0.411 392 S N -0.342 115.390 115.700 0.055 0.000 2.566 392 S HA 0.410 4.878 4.470 -0.004 0.000 0.324 392 S C 0.317 174.922 174.600 0.008 0.000 1.081 392 S CA -0.470 57.752 58.200 0.035 0.000 1.105 392 S CB 1.989 65.217 63.200 0.046 0.000 0.981 392 S HN 0.154 nan 8.310 nan 0.000 0.464 393 S N 1.524 117.217 115.700 -0.012 0.000 3.410 393 S HA -0.137 4.330 4.470 -0.004 0.000 0.369 393 S C 1.408 175.930 174.600 -0.129 0.000 0.961 393 S CA 0.356 58.526 58.200 -0.049 0.000 1.248 393 S CB -1.488 61.687 63.200 -0.043 0.000 0.914 393 S HN 0.631 nan 8.310 nan 0.000 0.497 394 V N 0.624 120.482 119.914 -0.094 0.000 2.233 394 V HA -0.253 3.865 4.120 -0.004 0.000 0.247 394 V C 2.252 178.189 176.094 -0.262 0.000 1.050 394 V CA 2.482 64.716 62.300 -0.109 0.000 1.010 394 V CB -0.479 31.337 31.823 -0.011 0.000 0.637 394 V HN 0.681 nan 8.190 nan 0.000 0.444 395 L N -0.508 120.554 121.223 -0.268 0.000 2.017 395 L HA -0.197 4.141 4.340 -0.004 0.000 0.208 395 L C 2.636 179.060 176.870 -0.744 0.000 1.073 395 L CA 1.589 56.129 54.840 -0.500 0.000 0.745 395 L CB -0.593 41.196 42.059 -0.449 0.000 0.894 395 L HN 0.329 nan 8.230 nan 0.000 0.432 396 E N -0.050 119.939 120.200 -0.352 0.000 2.077 396 E HA -0.177 4.171 4.350 -0.004 0.000 0.193 396 E C 1.988 178.472 176.600 -0.193 0.000 0.989 396 E CA 0.917 57.240 56.400 -0.128 0.000 0.800 396 E CB -0.282 29.427 29.700 0.014 0.000 0.746 396 E HN 0.344 nan 8.360 nan 0.000 0.452 397 N N 0.068 118.563 118.700 -0.342 0.000 2.104 397 N HA -0.209 4.529 4.740 -0.004 0.000 0.190 397 N C 1.841 177.087 175.510 -0.441 0.000 1.024 397 N CA 1.461 54.211 53.050 -0.500 0.000 0.853 397 N CB -0.302 37.549 38.487 -1.060 0.000 1.008 397 N HN 0.280 nan 8.380 nan 0.000 0.424 398 H N 0.696 119.423 119.070 -0.572 0.000 2.357 398 H HA -0.032 4.521 4.556 -0.006 0.000 0.301 398 H C 1.836 177.086 175.328 -0.131 0.000 1.082 398 H CA 1.646 57.544 56.048 -0.249 0.000 1.342 398 H CB -0.130 29.507 29.762 -0.208 0.000 1.389 398 H HN 0.283 nan 8.280 nan 0.000 0.511 399 H N 0.105 119.070 119.070 -0.175 0.000 2.319 399 H HA -0.129 4.425 4.556 -0.003 0.000 0.299 399 H C 2.622 177.825 175.328 -0.209 0.000 1.092 399 H CA 1.512 57.418 56.048 -0.236 0.000 1.302 399 H CB -0.637 29.037 29.762 -0.146 0.000 1.373 399 H HN 0.347 nan 8.280 nan 0.000 0.497 400 L N 0.121 121.345 121.223 0.002 0.000 1.989 400 L HA -0.184 4.153 4.340 -0.004 0.000 0.211 400 L C 2.895 179.829 176.870 0.107 0.000 1.071 400 L CA 1.209 56.059 54.840 0.015 0.000 0.749 400 L CB -0.575 41.571 42.059 0.144 0.000 0.890 400 L HN 0.243 nan 8.230 nan 0.000 0.431 401 A N -0.614 122.286 122.820 0.132 0.000 1.908 401 A HA -0.174 4.144 4.320 -0.004 0.000 0.218 401 A C 2.304 179.955 177.584 0.111 0.000 1.181 401 A CA 2.022 54.181 52.037 0.204 0.000 0.627 401 A CB -0.892 18.251 19.000 0.238 0.000 0.818 401 A HN 0.226 nan 8.150 nan 0.000 0.445 402 V N -0.158 119.711 119.914 -0.076 0.000 2.307 402 V HA -0.156 3.961 4.120 -0.004 0.000 0.245 402 V C 2.864 178.909 176.094 -0.081 0.000 1.045 402 V CA 1.916 64.132 62.300 -0.139 0.000 1.024 402 V CB -1.552 30.076 31.823 -0.326 0.000 0.651 402 V HN 0.613 nan 8.190 nan 0.000 0.449 403 G N -0.413 108.313 108.800 -0.123 0.000 2.476 403 G HA2 -0.278 3.680 3.960 -0.004 0.000 0.218 403 G HA3 -0.278 3.680 3.960 -0.004 0.000 0.218 403 G C 1.440 176.401 174.900 0.102 0.000 1.164 403 G CA 1.193 46.223 45.100 -0.115 0.000 0.768 403 G HN 0.453 nan 8.290 nan 0.000 0.560 404 F N 0.860 120.951 119.950 0.235 0.000 2.163 404 F HA 0.163 4.687 4.527 -0.004 0.000 0.297 404 F C 2.679 178.580 175.800 0.169 0.000 1.094 404 F CA 1.163 59.309 58.000 0.245 0.000 1.290 404 F CB -0.309 38.799 39.000 0.179 0.000 1.017 404 F HN 0.032 nan 8.300 nan 0.000 0.483 405 K N 0.299 120.870 120.400 0.285 0.000 2.103 405 K HA -0.139 4.179 4.320 -0.004 0.000 0.207 405 K C 1.959 178.638 176.600 0.133 0.000 1.048 405 K CA 1.107 57.495 56.287 0.169 0.000 0.930 405 K CB -0.459 32.103 32.500 0.104 0.000 0.716 405 K HN 0.280 nan 8.250 nan 0.000 0.444 406 L N 0.942 122.239 121.223 0.124 0.000 2.362 406 L HA -0.144 4.194 4.340 -0.004 0.000 0.219 406 L C 1.927 178.961 176.870 0.274 0.000 1.134 406 L CA 0.556 55.453 54.840 0.095 0.000 0.807 406 L CB -0.351 41.671 42.059 -0.062 0.000 0.927 406 L HN 0.195 nan 8.230 nan 0.000 0.447 407 L N -0.709 120.707 121.223 0.321 0.000 2.265 407 L HA -0.216 4.121 4.340 -0.004 0.000 0.215 407 L C 2.227 179.168 176.870 0.118 0.000 1.117 407 L CA 1.067 56.013 54.840 0.177 0.000 0.782 407 L CB -0.382 41.740 42.059 0.104 0.000 0.914 407 L HN 0.378 nan 8.230 nan 0.000 0.441 408 Q N -0.550 119.320 119.800 0.117 0.000 2.425 408 Q HA 0.039 4.376 4.340 -0.004 0.000 0.204 408 Q C 0.351 176.391 176.000 0.066 0.000 0.933 408 Q CA 0.055 55.906 55.803 0.079 0.000 0.939 408 Q CB 0.288 29.070 28.738 0.074 0.000 1.044 408 Q HN 0.531 nan 8.270 nan 0.000 0.513 409 E N 1.294 121.539 120.200 0.074 0.000 2.397 409 E HA 0.001 4.349 4.350 -0.004 0.000 0.254 409 E C -0.228 176.404 176.600 0.054 0.000 1.231 409 E CA -0.307 56.128 56.400 0.058 0.000 0.954 409 E CB 0.437 30.167 29.700 0.051 0.000 1.024 409 E HN -0.043 nan 8.360 nan 0.000 0.481 410 E N 1.498 121.723 120.200 0.043 0.000 2.415 410 E HA -0.113 4.235 4.350 -0.004 0.000 0.260 410 E C -0.398 176.222 176.600 0.035 0.000 1.016 410 E CA 0.249 56.669 56.400 0.034 0.000 0.924 410 E CB -0.208 29.509 29.700 0.028 0.000 0.961 410 E HN 0.517 nan 8.360 nan 0.000 0.459 411 N N 2.876 121.593 118.700 0.029 0.000 2.740 411 N HA -0.220 4.517 4.740 -0.004 0.000 0.248 411 N C -0.758 174.771 175.510 0.032 0.000 1.062 411 N CA 1.060 54.124 53.050 0.023 0.000 0.704 411 N CB -1.491 37.007 38.487 0.018 0.000 0.968 411 N HN 0.487 nan 8.380 nan 0.000 0.547 412 C N -1.026 118.304 119.300 0.050 0.000 3.183 412 C HA 0.267 4.724 4.460 -0.004 0.000 0.285 412 C C 0.633 175.623 174.990 0.000 0.000 1.313 412 C CA -0.540 58.541 59.018 0.104 0.000 1.711 412 C CB -0.556 27.307 27.740 0.206 0.000 2.135 412 C HN 0.520 nan 8.230 nan 0.000 0.651 413 D N 1.978 122.349 120.400 -0.048 0.000 2.483 413 D HA 0.141 4.779 4.640 -0.004 0.000 0.220 413 D C 1.303 177.471 176.300 -0.220 0.000 1.173 413 D CA -0.215 53.709 54.000 -0.127 0.000 0.964 413 D CB -0.066 40.712 40.800 -0.037 0.000 1.046 413 D HN 0.593 nan 8.370 nan 0.000 0.517 414 I N -0.890 119.396 120.570 -0.473 0.000 2.756 414 I HA -0.048 4.119 4.170 -0.004 0.000 0.262 414 I C 0.451 176.269 176.117 -0.498 0.000 1.225 414 I CA 0.739 61.718 61.300 -0.536 0.000 1.472 414 I CB -0.302 37.253 38.000 -0.741 0.000 1.094 414 I HN 0.021 nan 8.210 nan 0.000 0.454 415 F N 2.128 121.980 119.950 -0.164 0.000 2.641 415 F HA 0.184 4.708 4.527 -0.006 0.000 0.302 415 F C 2.310 178.067 175.800 -0.072 0.000 1.098 415 F CA -0.459 57.454 58.000 -0.144 0.000 1.318 415 F CB -0.717 38.156 39.000 -0.211 0.000 1.035 415 F HN 0.247 nan 8.300 nan 0.000 0.551 416 Q N -0.205 119.633 119.800 0.065 0.000 2.226 416 Q HA -0.167 4.171 4.340 -0.004 0.000 0.204 416 Q C 0.707 176.745 176.000 0.062 0.000 0.975 416 Q CA 1.653 57.487 55.803 0.051 0.000 0.866 416 Q CB -0.318 28.431 28.738 0.018 0.000 0.915 416 Q HN 0.220 nan 8.270 nan 0.000 0.440 417 N N -0.045 118.706 118.700 0.084 0.000 2.230 417 N HA 0.167 4.905 4.740 -0.004 0.000 0.202 417 N C -0.633 174.947 175.510 0.117 0.000 1.119 417 N CA -0.074 53.029 53.050 0.088 0.000 0.851 417 N CB 0.436 38.974 38.487 0.085 0.000 0.990 417 N HN 0.126 nan 8.380 nan 0.000 0.497 418 L N 1.349 122.653 121.223 0.135 0.000 2.461 418 L HA 0.080 4.418 4.340 -0.004 0.000 0.272 418 L C 1.545 178.453 176.870 0.064 0.000 1.197 418 L CA 0.160 55.073 54.840 0.121 0.000 0.836 418 L CB 0.322 42.416 42.059 0.058 0.000 1.105 418 L HN 0.126 nan 8.230 nan 0.000 0.477 419 T N -0.867 113.720 114.554 0.055 0.000 2.766 419 T HA 0.119 4.467 4.350 -0.004 0.000 0.295 419 T C 1.144 175.842 174.700 -0.003 0.000 1.024 419 T CA -0.295 61.819 62.100 0.025 0.000 1.018 419 T CB 0.494 69.377 68.868 0.024 0.000 1.002 419 T HN 0.634 nan 8.240 nan 0.000 0.532 420 K N 0.426 120.820 120.400 -0.011 0.000 2.057 420 K HA -0.136 4.181 4.320 -0.004 0.000 0.207 420 K C 2.371 178.945 176.600 -0.043 0.000 1.049 420 K CA 1.439 57.708 56.287 -0.030 0.000 0.931 420 K CB -0.211 32.274 32.500 -0.024 0.000 0.714 420 K HN 0.705 nan 8.250 nan 0.000 0.440 421 K N 0.602 120.984 120.400 -0.031 0.000 2.032 421 K HA -0.216 4.101 4.320 -0.004 0.000 0.209 421 K C 2.153 178.725 176.600 -0.046 0.000 1.048 421 K CA 1.821 58.086 56.287 -0.036 0.000 0.927 421 K CB 0.012 32.501 32.500 -0.020 0.000 0.712 421 K HN 0.247 nan 8.250 nan 0.000 0.441 422 Q N -0.102 119.679 119.800 -0.031 0.000 2.096 422 Q HA -0.163 4.174 4.340 -0.004 0.000 0.204 422 Q C 2.239 178.157 176.000 -0.137 0.000 0.982 422 Q CA 1.544 57.319 55.803 -0.046 0.000 0.850 422 Q CB -0.048 28.698 28.738 0.013 0.000 0.901 422 Q HN 0.279 nan 8.270 nan 0.000 0.422 423 R N 0.471 120.884 120.500 -0.145 0.000 2.073 423 R HA -0.171 4.167 4.340 -0.004 0.000 0.234 423 R C 2.316 178.496 176.300 -0.200 0.000 1.134 423 R CA 1.562 57.532 56.100 -0.217 0.000 0.952 423 R CB -0.177 30.031 30.300 -0.153 0.000 0.850 423 R HN 0.358 nan 8.270 nan 0.000 0.433 424 Q N -0.225 119.492 119.800 -0.140 0.000 2.061 424 Q HA -0.174 4.164 4.340 -0.004 0.000 0.204 424 Q C 2.260 178.185 176.000 -0.125 0.000 0.984 424 Q CA 1.926 57.652 55.803 -0.128 0.000 0.846 424 Q CB -0.187 28.492 28.738 -0.099 0.000 0.902 424 Q HN 0.178 nan 8.270 nan 0.000 0.421 425 S N 0.265 115.899 115.700 -0.110 0.000 2.355 425 S HA -0.097 4.371 4.470 -0.004 0.000 0.222 425 S C 1.761 176.317 174.600 -0.073 0.000 1.031 425 S CA 0.615 58.765 58.200 -0.082 0.000 0.993 425 S CB -0.295 62.876 63.200 -0.049 0.000 0.859 425 S HN 0.383 nan 8.310 nan 0.000 0.453 426 L N 2.108 123.243 121.223 -0.147 0.000 2.012 426 L HA -0.107 4.231 4.340 -0.004 0.000 0.210 426 L C 2.487 179.298 176.870 -0.098 0.000 1.073 426 L CA 2.291 57.013 54.840 -0.196 0.000 0.748 426 L CB -1.327 40.453 42.059 -0.465 0.000 0.891 426 L HN 0.409 nan 8.230 nan 0.000 0.431 427 R N 0.200 120.619 120.500 -0.136 0.000 2.094 427 R HA -0.265 4.072 4.340 -0.004 0.000 0.239 427 R C 2.505 178.821 176.300 0.026 0.000 1.137 427 R CA 2.324 58.376 56.100 -0.080 0.000 0.943 427 R CB -0.299 29.838 30.300 -0.271 0.000 0.850 427 R HN 0.374 nan 8.270 nan 0.000 0.433 428 K N 0.001 120.394 120.400 -0.013 0.000 2.063 428 K HA -0.165 4.153 4.320 -0.004 0.000 0.208 428 K C 2.164 178.847 176.600 0.138 0.000 1.048 428 K CA 1.969 58.278 56.287 0.037 0.000 0.928 428 K CB -0.063 32.417 32.500 -0.034 0.000 0.713 428 K HN 0.240 nan 8.250 nan 0.000 0.442 429 M N 0.168 119.860 119.600 0.154 0.000 2.117 429 M HA -0.163 4.314 4.480 -0.004 0.000 0.262 429 M C 2.155 178.544 176.300 0.148 0.000 1.065 429 M CA 1.255 56.667 55.300 0.186 0.000 1.114 429 M CB -0.081 32.607 32.600 0.147 0.000 1.361 429 M HN 0.016 nan 8.290 nan 0.000 0.408 430 V N 0.813 120.835 119.914 0.180 0.000 2.295 430 V HA -0.275 3.843 4.120 -0.004 0.000 0.246 430 V C 2.205 178.433 176.094 0.222 0.000 1.049 430 V CA 1.800 64.239 62.300 0.232 0.000 1.024 430 V CB -0.537 31.522 31.823 0.393 0.000 0.648 430 V HN 0.404 nan 8.190 nan 0.000 0.447 431 I N 0.208 120.939 120.570 0.269 0.000 2.118 431 I HA -0.296 3.872 4.170 -0.004 0.000 0.241 431 I C 2.319 178.519 176.117 0.138 0.000 1.070 431 I CA 1.915 63.344 61.300 0.214 0.000 1.327 431 I CB -0.568 37.541 38.000 0.181 0.000 1.034 431 I HN 0.317 nan 8.210 nan 0.000 0.405 432 D N 0.720 121.199 120.400 0.130 0.000 2.149 432 D HA -0.150 4.488 4.640 -0.004 0.000 0.198 432 D C 2.213 178.550 176.300 0.062 0.000 0.990 432 D CA 1.404 55.464 54.000 0.100 0.000 0.839 432 D CB -0.184 40.694 40.800 0.131 0.000 0.948 432 D HN 0.371 nan 8.370 nan 0.000 0.460 433 I N 0.050 120.657 120.570 0.061 0.000 2.233 433 I HA -0.189 3.978 4.170 -0.004 0.000 0.243 433 I C 2.361 178.503 176.117 0.042 0.000 1.093 433 I CA 0.517 61.834 61.300 0.028 0.000 1.380 433 I CB -0.069 37.939 38.000 0.013 0.000 1.067 433 I HN -0.126 nan 8.210 nan 0.000 0.413 434 V N 1.015 120.972 119.914 0.073 0.000 2.427 434 V HA -0.232 3.886 4.120 -0.004 0.000 0.248 434 V C 2.351 178.504 176.094 0.097 0.000 1.051 434 V CA 1.470 63.830 62.300 0.100 0.000 1.048 434 V CB -0.486 31.403 31.823 0.109 0.000 0.666 434 V HN 0.368 nan 8.190 nan 0.000 0.456 435 L N 0.313 121.580 121.223 0.072 0.000 2.131 435 L HA -0.119 4.219 4.340 -0.004 0.000 0.210 435 L C 2.527 179.418 176.870 0.034 0.000 1.092 435 L CA 1.383 56.252 54.840 0.049 0.000 0.759 435 L CB -0.652 41.432 42.059 0.040 0.000 0.903 435 L HN 0.374 nan 8.230 nan 0.000 0.435 436 A N -0.339 122.493 122.820 0.020 0.000 2.209 436 A HA -0.105 4.213 4.320 -0.004 0.000 0.212 436 A C 2.200 179.760 177.584 -0.040 0.000 1.158 436 A CA 1.433 53.453 52.037 -0.028 0.000 0.742 436 A CB -0.688 18.284 19.000 -0.047 0.000 0.790 436 A HN 0.513 nan 8.150 nan 0.000 0.472 437 T N -2.658 111.928 114.554 0.054 0.000 3.088 437 T HA 0.008 4.355 4.350 -0.004 0.000 0.259 437 T C 0.570 175.372 174.700 0.170 0.000 1.122 437 T CA 0.333 62.520 62.100 0.146 0.000 1.095 437 T CB -0.380 68.621 68.868 0.221 0.000 0.930 437 T HN 0.309 nan 8.240 nan 0.000 0.508 438 D N 1.327 121.793 120.400 0.110 0.000 2.434 438 D HA 0.009 4.647 4.640 -0.004 0.000 0.252 438 D C 1.142 177.505 176.300 0.105 0.000 1.185 438 D CA -0.174 53.888 54.000 0.103 0.000 0.886 438 D CB 0.698 41.532 40.800 0.057 0.000 1.148 438 D HN -0.009 nan 8.370 nan 0.000 0.483 439 M N 2.673 122.363 119.600 0.149 0.000 2.296 439 M HA -0.152 4.325 4.480 -0.004 0.000 0.265 439 M C 2.056 178.445 176.300 0.148 0.000 1.064 439 M CA 0.797 56.206 55.300 0.181 0.000 1.109 439 M CB -1.028 31.682 32.600 0.183 0.000 1.396 439 M HN 0.556 nan 8.290 nan 0.000 0.430 440 S N -0.037 115.724 115.700 0.101 0.000 2.465 440 S HA -0.130 4.337 4.470 -0.004 0.000 0.241 440 S C 1.556 176.199 174.600 0.072 0.000 1.000 440 S CA 0.941 59.189 58.200 0.081 0.000 0.964 440 S CB -0.364 62.868 63.200 0.055 0.000 0.763 440 S HN 0.519 nan 8.310 nan 0.000 0.512 441 K N -0.296 120.137 120.400 0.055 0.000 2.404 441 K HA 0.125 4.443 4.320 -0.004 0.000 0.194 441 K C 1.617 178.207 176.600 -0.016 0.000 1.023 441 K CA 0.472 56.764 56.287 0.008 0.000 1.094 441 K CB -0.115 32.368 32.500 -0.028 0.000 0.841 441 K HN 0.630 nan 8.250 nan 0.000 0.523 442 H N 1.355 120.399 119.070 -0.044 0.000 2.319 442 H HA -0.076 4.478 4.556 -0.004 0.000 0.299 442 H C 1.962 177.304 175.328 0.023 0.000 1.092 442 H CA 1.782 57.811 56.048 -0.031 0.000 1.302 442 H CB 0.188 30.044 29.762 0.158 0.000 1.373 442 H HN -0.056 nan 8.280 nan 0.000 0.497 443 M N 0.592 120.181 119.600 -0.018 0.000 2.108 443 M HA -0.174 4.304 4.480 -0.004 0.000 0.261 443 M C 1.813 178.051 176.300 -0.103 0.000 1.066 443 M CA 1.210 56.471 55.300 -0.065 0.000 1.107 443 M CB -0.831 31.814 32.600 0.076 0.000 1.356 443 M HN 0.462 nan 8.290 nan 0.000 0.406 444 N N 0.203 118.862 118.700 -0.069 0.000 2.270 444 N HA -0.014 4.723 4.740 -0.004 0.000 0.181 444 N C 1.932 177.390 175.510 -0.086 0.000 1.016 444 N CA 0.764 53.779 53.050 -0.059 0.000 0.870 444 N CB -0.067 38.401 38.487 -0.031 0.000 0.979 444 N HN 0.351 nan 8.380 nan 0.000 0.431 445 L N 0.586 121.729 121.223 -0.134 0.000 2.012 445 L HA -0.187 4.151 4.340 -0.004 0.000 0.210 445 L C 2.309 179.105 176.870 -0.125 0.000 1.073 445 L CA 0.971 55.726 54.840 -0.141 0.000 0.748 445 L CB -0.284 41.641 42.059 -0.223 0.000 0.891 445 L HN 0.151 nan 8.230 nan 0.000 0.431 446 L N -0.121 120.984 121.223 -0.197 0.000 2.027 446 L HA -0.127 4.211 4.340 -0.004 0.000 0.206 446 L C 2.635 179.459 176.870 -0.076 0.000 1.074 446 L CA 2.036 56.787 54.840 -0.149 0.000 0.745 446 L CB -0.828 41.081 42.059 -0.250 0.000 0.898 446 L HN 0.163 nan 8.230 nan 0.000 0.433 447 A N -0.493 122.284 122.820 -0.072 0.000 1.892 447 A HA -0.286 4.032 4.320 -0.004 0.000 0.218 447 A C 1.991 179.558 177.584 -0.027 0.000 1.188 447 A CA 2.253 54.270 52.037 -0.034 0.000 0.631 447 A CB -1.054 17.931 19.000 -0.025 0.000 0.822 447 A HN 0.562 nan 8.150 nan 0.000 0.447 448 D N -0.852 119.528 120.400 -0.033 0.000 2.178 448 D HA -0.076 4.561 4.640 -0.004 0.000 0.202 448 D C 1.763 178.052 176.300 -0.019 0.000 0.974 448 D CA 0.955 54.941 54.000 -0.024 0.000 0.841 448 D CB -0.334 40.451 40.800 -0.025 0.000 0.953 448 D HN 0.350 nan 8.370 nan 0.000 0.478 449 L N 1.041 122.253 121.223 -0.019 0.000 2.056 449 L HA -0.108 4.229 4.340 -0.004 0.000 0.207 449 L C 1.843 178.705 176.870 -0.012 0.000 1.078 449 L CA 1.702 56.539 54.840 -0.005 0.000 0.749 449 L CB -0.216 41.853 42.059 0.016 0.000 0.901 449 L HN -0.153 nan 8.230 nan 0.000 0.433 450 K N -1.186 119.206 120.400 -0.014 0.000 2.009 450 K HA -0.162 4.156 4.320 -0.004 0.000 0.210 450 K C 1.892 178.481 176.600 -0.018 0.000 1.049 450 K CA 2.061 58.340 56.287 -0.013 0.000 0.929 450 K CB -0.583 31.913 32.500 -0.007 0.000 0.714 450 K HN 0.364 nan 8.250 nan 0.000 0.440 451 T N 1.855 116.399 114.554 -0.016 0.000 2.699 451 T HA -0.225 4.123 4.350 -0.004 0.000 0.268 451 T C 1.742 176.429 174.700 -0.022 0.000 1.036 451 T CA 1.764 63.854 62.100 -0.016 0.000 1.147 451 T CB -0.162 68.698 68.868 -0.013 0.000 0.862 451 T HN 0.313 nan 8.240 nan 0.000 0.446 452 M N 0.773 120.359 119.600 -0.024 0.000 2.132 452 M HA -0.068 4.410 4.480 -0.004 0.000 0.263 452 M C 2.121 178.394 176.300 -0.044 0.000 1.065 452 M CA 1.429 56.710 55.300 -0.031 0.000 1.122 452 M CB -0.247 32.336 32.600 -0.028 0.000 1.365 452 M HN 0.057 nan 8.290 nan 0.000 0.411 453 V N 1.093 120.979 119.914 -0.047 0.000 2.407 453 V HA -0.242 3.876 4.120 -0.004 0.000 0.248 453 V C 2.059 178.122 176.094 -0.052 0.000 1.055 453 V CA 2.044 64.307 62.300 -0.061 0.000 1.049 453 V CB -0.804 30.983 31.823 -0.059 0.000 0.662 453 V HN 0.550 nan 8.190 nan 0.000 0.455 454 E N 0.047 120.224 120.200 -0.039 0.000 2.077 454 E HA -0.168 4.180 4.350 -0.004 0.000 0.193 454 E C 1.673 178.252 176.600 -0.036 0.000 0.989 454 E CA 1.770 58.150 56.400 -0.034 0.000 0.800 454 E CB -0.187 29.499 29.700 -0.024 0.000 0.746 454 E HN 0.570 nan 8.360 nan 0.000 0.452 455 T N 1.002 115.535 114.554 -0.035 0.000 3.244 455 T HA 0.070 4.418 4.350 -0.004 0.000 0.254 455 T C 0.315 174.990 174.700 -0.042 0.000 1.024 455 T CA -0.229 61.850 62.100 -0.034 0.000 0.920 455 T CB 0.041 68.893 68.868 -0.027 0.000 1.042 455 T HN 0.011 nan 8.240 nan 0.000 0.572 456 K N 2.548 122.917 120.400 -0.052 0.000 2.484 456 K HA 0.047 4.364 4.320 -0.004 0.000 0.280 456 K C -0.329 176.236 176.600 -0.059 0.000 1.013 456 K CA 0.451 56.700 56.287 -0.063 0.000 1.029 456 K CB 0.374 32.828 32.500 -0.077 0.000 0.902 456 K HN 0.193 nan 8.250 nan 0.000 0.481 457 K N 2.776 123.139 120.400 -0.062 0.000 2.203 457 K HA 0.516 4.834 4.320 -0.004 0.000 0.251 457 K C -1.452 175.108 176.600 -0.067 0.000 0.944 457 K CA -1.013 55.240 56.287 -0.057 0.000 0.829 457 K CB 2.310 34.780 32.500 -0.050 0.000 1.125 457 K HN 0.372 nan 8.250 nan 0.000 0.430 458 V N 1.077 120.955 119.914 -0.061 0.000 2.789 458 V HA 0.212 4.330 4.120 -0.004 0.000 0.300 458 V C -0.395 175.667 176.094 -0.053 0.000 1.184 458 V CA -0.486 61.776 62.300 -0.064 0.000 0.930 458 V CB 1.869 33.653 31.823 -0.066 0.000 1.041 458 V HN 0.904 nan 8.190 nan 0.000 0.430 459 T N 3.752 118.274 114.554 -0.053 0.000 2.680 459 T HA 0.149 4.496 4.350 -0.004 0.000 0.314 459 T C 1.435 176.112 174.700 -0.038 0.000 1.045 459 T CA 0.877 62.950 62.100 -0.044 0.000 1.025 459 T CB 1.066 69.907 68.868 -0.045 0.000 1.000 459 T HN 1.031 nan 8.240 nan 0.000 0.535 460 S N 0.779 116.460 115.700 -0.032 0.000 2.419 460 S HA -0.076 4.392 4.470 -0.004 0.000 0.233 460 S C 2.294 176.878 174.600 -0.027 0.000 1.016 460 S CA 1.204 59.387 58.200 -0.027 0.000 0.974 460 S CB -0.466 62.720 63.200 -0.023 0.000 0.786 460 S HN 0.730 nan 8.310 nan 0.000 0.492 461 S N 0.009 115.691 115.700 -0.030 0.000 2.447 461 S HA 0.081 4.548 4.470 -0.004 0.000 0.233 461 S C 1.578 176.159 174.600 -0.031 0.000 1.006 461 S CA 1.382 59.565 58.200 -0.029 0.000 0.957 461 S CB -0.328 62.853 63.200 -0.031 0.000 0.773 461 S HN 0.791 nan 8.310 nan 0.000 0.507 462 G N -0.513 108.265 108.800 -0.037 0.000 2.195 462 G HA2 -0.201 3.757 3.960 -0.004 0.000 0.224 462 G HA3 -0.201 3.757 3.960 -0.004 0.000 0.224 462 G C 0.089 174.956 174.900 -0.053 0.000 0.990 462 G CA 0.066 45.143 45.100 -0.039 0.000 0.639 462 G HN 0.538 nan 8.290 nan 0.000 0.514 463 V N 1.965 121.843 119.914 -0.060 0.000 2.732 463 V HA 0.593 4.710 4.120 -0.004 0.000 0.297 463 V C 1.132 177.169 176.094 -0.095 0.000 1.060 463 V CA -0.610 61.643 62.300 -0.078 0.000 1.038 463 V CB 1.567 33.344 31.823 -0.076 0.000 1.003 463 V HN 0.446 nan 8.190 nan 0.000 0.481 464 L N 4.512 125.663 121.223 -0.121 0.000 2.483 464 L HA 0.255 4.592 4.340 -0.004 0.000 0.276 464 L C -0.334 176.454 176.870 -0.137 0.000 1.213 464 L CA 0.264 55.024 54.840 -0.133 0.000 0.843 464 L CB 0.714 42.675 42.059 -0.163 0.000 1.107 464 L HN 0.614 nan 8.230 nan 0.000 0.487 465 L N 6.203 127.358 121.223 -0.114 0.000 2.295 465 L HA 0.505 4.842 4.340 -0.004 0.000 0.281 465 L C -1.422 175.390 176.870 -0.097 0.000 1.018 465 L CA -0.078 54.701 54.840 -0.101 0.000 0.841 465 L CB 0.644 42.658 42.059 -0.074 0.000 1.218 465 L HN 0.480 nan 8.230 nan 0.000 0.424 466 L N 5.367 126.521 121.223 -0.114 0.000 2.318 466 L HA 0.419 4.757 4.340 -0.004 0.000 0.277 466 L C 0.293 177.130 176.870 -0.056 0.000 1.008 466 L CA -0.489 54.298 54.840 -0.088 0.000 0.846 466 L CB 1.499 43.487 42.059 -0.120 0.000 1.220 466 L HN 0.517 nan 8.230 nan 0.000 0.423 467 D N 1.238 121.621 120.400 -0.029 0.000 2.162 467 D HA -0.015 4.622 4.640 -0.004 0.000 0.205 467 D C 0.418 176.727 176.300 0.015 0.000 0.964 467 D CA 1.038 55.031 54.000 -0.011 0.000 0.847 467 D CB 0.511 41.306 40.800 -0.009 0.000 0.988 467 D HN 0.608 nan 8.370 nan 0.000 0.480 468 N N -1.347 117.371 118.700 0.030 0.000 2.577 468 N HA -0.027 4.710 4.740 -0.004 0.000 0.285 468 N C 0.505 176.076 175.510 0.102 0.000 1.309 468 N CA -0.637 52.455 53.050 0.070 0.000 0.798 468 N CB 0.508 39.034 38.487 0.064 0.000 1.463 468 N HN -0.128 nan 8.380 nan 0.000 0.518 469 Y N 0.543 120.862 120.300 0.031 0.000 2.181 469 Y HA -0.187 4.360 4.550 -0.004 0.000 0.288 469 Y C 2.647 178.575 175.900 0.046 0.000 1.146 469 Y CA 2.467 60.593 58.100 0.043 0.000 1.164 469 Y CB -0.377 38.101 38.460 0.031 0.000 0.982 469 Y HN 0.657 nan 8.280 nan 0.000 0.515 470 S N -0.179 115.555 115.700 0.056 0.000 2.359 470 S HA -0.218 4.250 4.470 -0.004 0.000 0.224 470 S C 1.750 176.305 174.600 -0.076 0.000 1.035 470 S CA 1.979 60.169 58.200 -0.017 0.000 1.018 470 S CB -0.526 62.703 63.200 0.049 0.000 0.876 470 S HN 0.613 nan 8.310 nan 0.000 0.448 471 D N 0.631 121.009 120.400 -0.036 0.000 2.097 471 D HA -0.014 4.624 4.640 -0.004 0.000 0.197 471 D C 2.353 178.643 176.300 -0.017 0.000 0.984 471 D CA 0.953 54.937 54.000 -0.026 0.000 0.826 471 D CB -0.319 40.472 40.800 -0.015 0.000 0.973 471 D HN 0.413 nan 8.370 nan 0.000 0.460 472 R N -0.015 120.472 120.500 -0.021 0.000 2.083 472 R HA -0.096 4.242 4.340 -0.004 0.000 0.237 472 R C 2.254 178.551 176.300 -0.004 0.000 1.137 472 R CA 0.759 56.910 56.100 0.085 0.000 0.951 472 R CB -0.355 30.006 30.300 0.103 0.000 0.851 472 R HN 0.142 nan 8.270 nan 0.000 0.434 473 I N 1.054 121.444 120.570 -0.300 0.000 2.439 473 I HA -0.199 3.969 4.170 -0.004 0.000 0.251 473 I C 2.350 178.373 176.117 -0.157 0.000 1.139 473 I CA 1.353 62.444 61.300 -0.349 0.000 1.438 473 I CB -0.234 37.322 38.000 -0.740 0.000 1.085 473 I HN 0.163 nan 8.210 nan 0.000 0.427 474 Q N -0.280 119.456 119.800 -0.107 0.000 2.084 474 Q HA -0.170 4.168 4.340 -0.004 0.000 0.202 474 Q C 2.189 178.205 176.000 0.027 0.000 0.978 474 Q CA 2.130 57.911 55.803 -0.036 0.000 0.844 474 Q CB 0.031 28.755 28.738 -0.024 0.000 0.898 474 Q HN 0.421 nan 8.270 nan 0.000 0.426 475 V N 0.964 120.926 119.914 0.080 0.000 2.358 475 V HA -0.266 3.852 4.120 -0.004 0.000 0.246 475 V C 2.282 178.478 176.094 0.169 0.000 1.047 475 V CA 1.397 63.816 62.300 0.199 0.000 1.035 475 V CB -0.461 31.537 31.823 0.292 0.000 0.658 475 V HN 0.385 nan 8.190 nan 0.000 0.452 476 L N -0.679 120.554 121.223 0.017 0.000 2.056 476 L HA -0.219 4.119 4.340 -0.004 0.000 0.207 476 L C 2.682 179.505 176.870 -0.079 0.000 1.078 476 L CA 1.558 56.326 54.840 -0.120 0.000 0.749 476 L CB -0.594 41.319 42.059 -0.242 0.000 0.901 476 L HN 0.358 nan 8.230 nan 0.000 0.433 477 Q N -0.179 119.591 119.800 -0.051 0.000 2.061 477 Q HA -0.200 4.138 4.340 -0.004 0.000 0.204 477 Q C 2.069 178.053 176.000 -0.027 0.000 0.984 477 Q CA 1.545 57.323 55.803 -0.041 0.000 0.846 477 Q CB -0.123 28.591 28.738 -0.040 0.000 0.902 477 Q HN 0.504 nan 8.270 nan 0.000 0.421 478 N N 0.260 118.961 118.700 0.001 0.000 2.188 478 N HA -0.130 4.608 4.740 -0.004 0.000 0.184 478 N C 1.750 177.137 175.510 -0.205 0.000 1.018 478 N CA 0.884 53.937 53.050 0.004 0.000 0.858 478 N CB -0.122 38.431 38.487 0.110 0.000 0.989 478 N HN 0.283 nan 8.380 nan 0.000 0.426 479 M N 0.867 120.319 119.600 -0.247 0.000 2.065 479 M HA -0.158 4.319 4.480 -0.004 0.000 0.259 479 M C 1.813 177.870 176.300 -0.405 0.000 1.069 479 M CA 1.562 56.528 55.300 -0.556 0.000 1.110 479 M CB 0.020 32.475 32.600 -0.243 0.000 1.328 479 M HN -0.133 nan 8.290 nan 0.000 0.405 480 V N -0.471 119.310 119.914 -0.222 0.000 2.453 480 V HA -0.247 3.871 4.120 -0.004 0.000 0.247 480 V C 2.303 178.303 176.094 -0.157 0.000 1.048 480 V CA 2.113 64.300 62.300 -0.188 0.000 1.049 480 V CB -1.214 30.518 31.823 -0.150 0.000 0.672 480 V HN 0.595 nan 8.190 nan 0.000 0.457 481 H N -0.129 118.819 119.070 -0.203 0.000 2.352 481 H HA -0.204 4.350 4.556 -0.004 0.000 0.299 481 H C 2.268 177.484 175.328 -0.187 0.000 1.097 481 H CA 2.305 58.269 56.048 -0.141 0.000 1.311 481 H CB -0.619 29.090 29.762 -0.087 0.000 1.377 481 H HN 0.409 nan 8.280 nan 0.000 0.504 482 C N 0.341 119.364 119.300 -0.461 0.000 2.432 482 C HA -0.053 4.404 4.460 -0.004 0.000 0.277 482 C C 3.131 177.991 174.990 -0.216 0.000 1.249 482 C CA 1.067 59.667 59.018 -0.696 0.000 1.725 482 C CB -1.402 25.485 27.740 -1.421 0.000 2.028 482 C HN 0.785 nan 8.230 nan 0.000 0.477 483 A N 0.293 123.008 122.820 -0.175 0.000 1.908 483 A HA -0.255 4.062 4.320 -0.004 0.000 0.218 483 A C 1.889 179.424 177.584 -0.082 0.000 1.181 483 A CA 2.365 54.380 52.037 -0.036 0.000 0.627 483 A CB -0.754 18.180 19.000 -0.109 0.000 0.818 483 A HN 0.556 nan 8.150 nan 0.000 0.445 484 D N -0.277 120.048 120.400 -0.125 0.000 2.149 484 D HA -0.079 4.559 4.640 -0.004 0.000 0.198 484 D C 1.099 177.434 176.300 0.058 0.000 0.990 484 D CA 0.921 54.910 54.000 -0.018 0.000 0.839 484 D CB -0.134 40.677 40.800 0.017 0.000 0.948 484 D HN 0.402 nan 8.370 nan 0.000 0.460 485 L N 0.432 121.648 121.223 -0.011 0.000 2.978 485 L HA 0.181 4.519 4.340 -0.004 0.000 0.239 485 L C 1.319 178.312 176.870 0.204 0.000 1.293 485 L CA -0.076 54.804 54.840 0.065 0.000 1.085 485 L CB 0.205 42.215 42.059 -0.081 0.000 1.432 485 L HN -0.009 nan 8.230 nan 0.000 0.512 486 S N -3.281 112.510 115.700 0.152 0.000 2.535 486 S HA -0.001 4.466 4.470 -0.004 0.000 0.214 486 S C 1.236 175.773 174.600 -0.105 0.000 0.980 486 S CA -0.157 58.138 58.200 0.158 0.000 0.907 486 S CB -0.211 63.115 63.200 0.210 0.000 0.790 486 S HN 0.506 nan 8.310 nan 0.000 0.510 487 N N 3.038 121.654 118.700 -0.141 0.000 2.061 487 N HA -0.073 4.664 4.740 -0.004 0.000 0.193 487 N C -1.323 174.002 175.510 -0.309 0.000 1.030 487 N CA 1.591 54.554 53.050 -0.145 0.000 0.856 487 N CB -0.899 37.582 38.487 -0.009 0.000 1.023 487 N HN 0.433 nan 8.380 nan 0.000 0.424 488 P HA -0.055 nan 4.420 nan 0.000 0.230 488 P C 0.959 177.897 177.300 -0.605 0.000 1.158 488 P CA 1.132 63.484 63.100 -1.247 0.000 0.769 488 P CB -0.032 31.192 31.700 -0.793 0.000 0.807 489 T N -5.008 109.315 114.554 -0.385 0.000 3.107 489 T HA 0.137 4.484 4.350 -0.004 0.000 0.249 489 T C 0.832 175.537 174.700 0.009 0.000 1.096 489 T CA -0.014 61.929 62.100 -0.261 0.000 1.012 489 T CB -0.283 68.269 68.868 -0.526 0.000 0.977 489 T HN -0.159 nan 8.240 nan 0.000 0.527 490 K N 2.211 122.579 120.400 -0.053 0.000 2.087 490 K HA 0.458 4.775 4.320 -0.004 0.000 0.255 490 K C -2.788 173.857 176.600 0.074 0.000 0.988 490 K CA -2.864 53.417 56.287 -0.010 0.000 0.915 490 K CB 0.513 32.987 32.500 -0.042 0.000 1.043 490 K HN 0.032 nan 8.250 nan 0.000 0.457 491 P HA -0.132 nan 4.420 nan 0.000 0.264 491 P C 0.911 178.256 177.300 0.075 0.000 1.173 491 P CA 0.041 63.185 63.100 0.073 0.000 0.761 491 P CB 0.358 32.103 31.700 0.075 0.000 0.794 492 L N 3.834 125.060 121.223 0.005 0.000 2.079 492 L HA -0.232 4.106 4.340 -0.004 0.000 0.210 492 L C 2.207 179.003 176.870 -0.124 0.000 1.081 492 L CA 1.881 56.676 54.840 -0.076 0.000 0.752 492 L CB -1.255 40.596 42.059 -0.347 0.000 0.896 492 L HN 0.443 nan 8.230 nan 0.000 0.433 493 Q N -0.486 119.241 119.800 -0.122 0.000 2.170 493 Q HA -0.204 4.134 4.340 -0.004 0.000 0.203 493 Q C 2.087 178.031 176.000 -0.094 0.000 0.976 493 Q CA 2.076 57.792 55.803 -0.144 0.000 0.858 493 Q CB -0.816 27.842 28.738 -0.133 0.000 0.907 493 Q HN 0.608 nan 8.270 nan 0.000 0.433 494 L N -0.362 120.877 121.223 0.026 0.000 2.023 494 L HA -0.117 4.221 4.340 -0.004 0.000 0.205 494 L C 2.671 179.680 176.870 0.232 0.000 1.073 494 L CA 1.255 56.165 54.840 0.118 0.000 0.745 494 L CB -0.842 41.351 42.059 0.223 0.000 0.900 494 L HN 0.102 nan 8.230 nan 0.000 0.435 495 Y N 1.557 121.964 120.300 0.178 0.000 2.114 495 Y HA -0.268 4.279 4.550 -0.004 0.000 0.282 495 Y C 2.741 178.763 175.900 0.204 0.000 1.165 495 Y CA 1.474 59.740 58.100 0.277 0.000 1.148 495 Y CB -0.426 38.154 38.460 0.200 0.000 0.972 495 Y HN 0.054 nan 8.280 nan 0.000 0.504 496 R N -0.062 120.434 120.500 -0.007 0.000 2.096 496 R HA -0.189 4.149 4.340 -0.004 0.000 0.235 496 R C 2.223 178.459 176.300 -0.108 0.000 1.127 496 R CA 1.696 57.720 56.100 -0.127 0.000 0.968 496 R CB -0.436 29.720 30.300 -0.239 0.000 0.861 496 R HN 0.568 nan 8.270 nan 0.000 0.440 497 Q N -0.635 119.032 119.800 -0.223 0.000 2.079 497 Q HA -0.177 4.160 4.340 -0.004 0.000 0.200 497 Q C 1.961 177.802 176.000 -0.266 0.000 0.974 497 Q CA 1.574 57.101 55.803 -0.460 0.000 0.840 497 Q CB -0.158 27.954 28.738 -1.044 0.000 0.898 497 Q HN 0.462 nan 8.270 nan 0.000 0.430 498 W N 0.455 121.824 121.300 0.115 0.000 2.358 498 W HA -0.167 4.490 4.660 -0.004 0.000 0.303 498 W C 2.462 179.045 176.519 0.106 0.000 1.208 498 W CA 1.069 58.557 57.345 0.238 0.000 1.274 498 W CB -0.332 29.343 29.460 0.359 0.000 1.138 498 W HN 0.095 nan 8.180 nan 0.000 0.515 499 T N 0.060 114.773 114.554 0.264 0.000 2.708 499 T HA -0.212 4.135 4.350 -0.004 0.000 0.266 499 T C 1.063 175.730 174.700 -0.055 0.000 1.037 499 T CA 1.785 63.909 62.100 0.040 0.000 1.146 499 T CB -0.599 68.266 68.868 -0.005 0.000 0.865 499 T HN 0.022 nan 8.240 nan 0.000 0.435 500 D N 0.876 121.251 120.400 -0.041 0.000 2.133 500 D HA -0.066 4.571 4.640 -0.004 0.000 0.195 500 D C 2.405 178.649 176.300 -0.094 0.000 0.997 500 D CA 1.070 55.024 54.000 -0.077 0.000 0.840 500 D CB -0.232 40.509 40.800 -0.099 0.000 0.947 500 D HN 0.326 nan 8.370 nan 0.000 0.452 501 R N -0.263 120.213 120.500 -0.039 0.000 2.066 501 R HA -0.065 4.272 4.340 -0.004 0.000 0.232 501 R C 2.315 178.574 176.300 -0.068 0.000 1.131 501 R CA 0.573 56.681 56.100 0.013 0.000 0.955 501 R CB -0.372 30.028 30.300 0.165 0.000 0.851 501 R HN 0.132 nan 8.270 nan 0.000 0.432 502 I N 0.653 121.110 120.570 -0.188 0.000 2.315 502 I HA -0.232 3.936 4.170 -0.004 0.000 0.248 502 I C 1.840 177.465 176.117 -0.820 0.000 1.117 502 I CA 1.486 62.361 61.300 -0.709 0.000 1.404 502 I CB -0.020 37.259 38.000 -1.201 0.000 1.071 502 I HN 0.127 nan 8.210 nan 0.000 0.419 503 M N -0.380 118.854 119.600 -0.611 0.000 2.132 503 M HA -0.185 4.293 4.480 -0.004 0.000 0.263 503 M C 2.219 178.118 176.300 -0.669 0.000 1.065 503 M CA 1.470 56.313 55.300 -0.762 0.000 1.122 503 M CB -1.556 30.638 32.600 -0.676 0.000 1.365 503 M HN 0.365 nan 8.290 nan 0.000 0.411 504 E N 0.475 120.492 120.200 -0.306 0.000 2.058 504 E HA -0.262 4.086 4.350 -0.004 0.000 0.194 504 E C 1.978 178.553 176.600 -0.040 0.000 0.997 504 E CA 1.717 58.066 56.400 -0.086 0.000 0.801 504 E CB -0.002 29.679 29.700 -0.031 0.000 0.746 504 E HN 0.595 nan 8.360 nan 0.000 0.450 505 E N -0.772 119.376 120.200 -0.087 0.000 2.051 505 E HA -0.181 4.166 4.350 -0.004 0.000 0.192 505 E C 1.923 178.605 176.600 0.137 0.000 0.991 505 E CA 1.084 57.493 56.400 0.015 0.000 0.799 505 E CB -0.122 29.575 29.700 -0.005 0.000 0.748 505 E HN 0.240 nan 8.360 nan 0.000 0.449 506 F N 0.229 120.078 119.950 -0.167 0.000 2.095 506 F HA -0.181 4.343 4.527 -0.004 0.000 0.298 506 F C 2.172 177.965 175.800 -0.011 0.000 1.104 506 F CA 0.923 58.833 58.000 -0.150 0.000 1.232 506 F CB -1.056 37.776 39.000 -0.280 0.000 0.987 506 F HN 0.122 nan 8.300 nan 0.000 0.475 507 F N 0.297 120.330 119.950 0.139 0.000 2.216 507 F HA -0.129 4.396 4.527 -0.004 0.000 0.300 507 F C 2.440 178.247 175.800 0.012 0.000 1.085 507 F CA 0.799 58.821 58.000 0.036 0.000 1.326 507 F CB -1.326 37.672 39.000 -0.004 0.000 1.027 507 F HN -0.056 nan 8.300 nan 0.000 0.497 508 R N -0.082 120.537 120.500 0.198 0.000 2.081 508 R HA -0.199 4.138 4.340 -0.004 0.000 0.235 508 R C 2.218 178.545 176.300 0.044 0.000 1.131 508 R CA 1.471 57.632 56.100 0.101 0.000 0.960 508 R CB -0.573 29.770 30.300 0.072 0.000 0.856 508 R HN 0.356 nan 8.270 nan 0.000 0.436 509 Q N 0.002 119.815 119.800 0.020 0.000 2.061 509 Q HA -0.154 4.183 4.340 -0.004 0.000 0.204 509 Q C 2.034 178.031 176.000 -0.005 0.000 0.984 509 Q CA 1.959 57.705 55.803 -0.096 0.000 0.846 509 Q CB -0.311 28.353 28.738 -0.122 0.000 0.902 509 Q HN 0.433 nan 8.270 nan 0.000 0.421 510 G N 0.432 109.270 108.800 0.064 0.000 2.442 510 G HA2 -0.281 3.676 3.960 -0.004 0.000 0.219 510 G HA3 -0.281 3.676 3.960 -0.004 0.000 0.219 510 G C 0.916 175.860 174.900 0.073 0.000 1.141 510 G CA 1.097 46.246 45.100 0.081 0.000 0.763 510 G HN 0.400 nan 8.290 nan 0.000 0.554 511 D N 0.361 120.799 120.400 0.064 0.000 2.144 511 D HA -0.037 4.601 4.640 -0.004 0.000 0.199 511 D C 2.719 179.065 176.300 0.077 0.000 0.984 511 D CA 0.589 54.622 54.000 0.055 0.000 0.834 511 D CB -0.183 40.644 40.800 0.045 0.000 0.955 511 D HN 0.297 nan 8.370 nan 0.000 0.465 512 R N 0.601 121.152 120.500 0.083 0.000 2.066 512 R HA -0.042 4.295 4.340 -0.004 0.000 0.232 512 R C 2.243 178.676 176.300 0.222 0.000 1.131 512 R CA 0.896 57.079 56.100 0.138 0.000 0.955 512 R CB -0.159 30.199 30.300 0.096 0.000 0.851 512 R HN 0.279 nan 8.270 nan 0.000 0.432 513 E N 0.431 120.780 120.200 0.249 0.000 2.058 513 E HA -0.240 4.108 4.350 -0.004 0.000 0.194 513 E C 2.122 178.797 176.600 0.124 0.000 0.997 513 E CA 1.183 57.718 56.400 0.226 0.000 0.801 513 E CB -0.107 29.712 29.700 0.198 0.000 0.746 513 E HN 0.207 nan 8.360 nan 0.000 0.450 514 R N 1.105 121.665 120.500 0.101 0.000 2.080 514 R HA -0.214 4.124 4.340 -0.004 0.000 0.236 514 R C 2.387 178.728 176.300 0.068 0.000 1.137 514 R CA 2.017 58.163 56.100 0.076 0.000 0.943 514 R CB -0.204 30.142 30.300 0.076 0.000 0.846 514 R HN 0.308 nan 8.270 nan 0.000 0.431 515 E N -0.082 120.163 120.200 0.075 0.000 2.204 515 E HA -0.210 4.138 4.350 -0.004 0.000 0.194 515 E C 1.603 178.237 176.600 0.057 0.000 0.989 515 E CA 1.005 57.443 56.400 0.063 0.000 0.824 515 E CB -0.094 29.645 29.700 0.066 0.000 0.756 515 E HN 0.334 nan 8.360 nan 0.000 0.477 516 R N -0.153 120.387 120.500 0.068 0.000 2.297 516 R HA 0.126 4.463 4.340 -0.004 0.000 0.197 516 R C 1.049 177.364 176.300 0.025 0.000 0.943 516 R CA 0.501 56.628 56.100 0.045 0.000 1.038 516 R CB 0.464 30.793 30.300 0.048 0.000 0.957 516 R HN 0.385 nan 8.270 nan 0.000 0.484 517 G N 1.113 109.932 108.800 0.032 0.000 2.143 517 G HA2 -0.300 3.657 3.960 -0.004 0.000 0.248 517 G HA3 -0.300 3.657 3.960 -0.004 0.000 0.248 517 G C 0.114 175.023 174.900 0.015 0.000 0.991 517 G CA 0.106 45.218 45.100 0.020 0.000 0.689 517 G HN 0.153 nan 8.290 nan 0.000 0.522 518 M N 0.057 119.671 119.600 0.024 0.000 2.291 518 M HA 0.385 4.863 4.480 -0.004 0.000 0.324 518 M C 0.737 177.055 176.300 0.030 0.000 1.148 518 M CA -0.504 54.805 55.300 0.015 0.000 1.104 518 M CB 0.809 33.417 32.600 0.014 0.000 1.483 518 M HN 0.233 nan 8.290 nan 0.000 0.467 519 E N 1.718 121.931 120.200 0.021 0.000 2.415 519 E HA 0.090 4.437 4.350 -0.004 0.000 0.263 519 E C -1.093 175.531 176.600 0.040 0.000 0.995 519 E CA -0.107 56.308 56.400 0.024 0.000 0.915 519 E CB 0.528 30.236 29.700 0.014 0.000 0.951 519 E HN 0.434 nan 8.360 nan 0.000 0.449 520 I N 3.605 124.199 120.570 0.040 0.000 2.471 520 I HA -0.007 4.161 4.170 -0.004 0.000 0.286 520 I C 0.707 176.838 176.117 0.023 0.000 1.079 520 I CA -0.171 61.157 61.300 0.046 0.000 1.398 520 I CB 1.173 39.202 38.000 0.047 0.000 1.403 520 I HN 0.428 nan 8.210 nan 0.000 0.530 521 S N 7.305 123.011 115.700 0.010 0.000 2.584 521 S HA 0.142 4.609 4.470 -0.004 0.000 0.270 521 S C -2.153 172.406 174.600 -0.067 0.000 1.346 521 S CA -0.781 57.396 58.200 -0.039 0.000 1.018 521 S CB 0.199 63.350 63.200 -0.081 0.000 0.899 521 S HN 0.415 nan 8.310 nan 0.000 0.542 522 P HA 0.160 nan 4.420 nan 0.000 0.264 522 P C 0.171 177.391 177.300 -0.133 0.000 1.193 522 P CA 0.423 63.476 63.100 -0.079 0.000 0.763 522 P CB 0.076 31.732 31.700 -0.074 0.000 0.810 523 M N -0.071 119.508 119.600 -0.036 0.000 2.990 523 M HA -0.220 4.258 4.480 -0.004 0.000 0.206 523 M C 0.227 176.595 176.300 0.113 0.000 0.594 523 M CA 0.804 56.121 55.300 0.029 0.000 0.787 523 M CB -2.715 29.879 32.600 -0.010 0.000 2.812 523 M HN 0.308 nan 8.290 nan 0.000 0.300 524 C N 0.250 119.594 119.300 0.073 0.000 3.038 524 C HA 0.245 4.703 4.460 -0.004 0.000 0.279 524 C C 0.854 176.006 174.990 0.271 0.000 1.276 524 C CA -0.245 58.881 59.018 0.179 0.000 1.697 524 C CB -0.443 27.300 27.740 0.004 0.000 2.032 524 C HN 0.439 nan 8.230 nan 0.000 0.636 525 D N 1.609 122.120 120.400 0.186 0.000 2.396 525 D HA 0.109 4.746 4.640 -0.004 0.000 0.225 525 D C 1.265 177.440 176.300 -0.209 0.000 1.121 525 D CA -0.037 53.973 54.000 0.016 0.000 0.853 525 D CB 0.777 41.593 40.800 0.027 0.000 1.043 525 D HN 0.483 nan 8.370 nan 0.000 0.500 526 K N 3.128 123.130 120.400 -0.664 0.000 2.283 526 K HA -0.135 4.183 4.320 -0.004 0.000 0.202 526 K C 0.690 176.881 176.600 -0.683 0.000 1.048 526 K CA 0.964 56.485 56.287 -1.278 0.000 0.948 526 K CB -0.016 31.662 32.500 -1.371 0.000 0.742 526 K HN 0.390 nan 8.250 nan 0.000 0.458 527 H N 0.614 119.539 119.070 -0.241 0.000 2.551 527 H HA 0.164 4.717 4.556 -0.004 0.000 0.266 527 H C 0.215 175.494 175.328 -0.082 0.000 0.964 527 H CA 0.381 56.349 56.048 -0.134 0.000 1.180 527 H CB 0.312 30.021 29.762 -0.088 0.000 1.408 527 H HN 0.287 nan 8.280 nan 0.000 0.563 528 N N 0.683 119.390 118.700 0.012 0.000 2.610 528 N HA 0.292 5.030 4.740 -0.004 0.000 0.307 528 N C -0.607 174.928 175.510 0.042 0.000 1.813 528 N CA 0.006 53.076 53.050 0.033 0.000 0.901 528 N CB 1.446 39.959 38.487 0.044 0.000 1.354 528 N HN 0.083 nan 8.380 nan 0.000 0.491 529 A N 0.108 122.949 122.820 0.035 0.000 2.303 529 A HA 0.694 5.012 4.320 -0.004 0.000 0.317 529 A C 0.180 177.827 177.584 0.106 0.000 1.149 529 A CA -0.318 51.791 52.037 0.119 0.000 0.822 529 A CB 0.825 19.941 19.000 0.194 0.000 1.131 529 A HN 0.087 nan 8.150 nan 0.000 0.493 530 S N 1.629 117.401 115.700 0.121 0.000 2.204 530 S HA 0.217 4.684 4.470 -0.004 0.000 0.147 530 S C 0.883 175.547 174.600 0.107 0.000 1.711 530 S CA -0.493 57.766 58.200 0.098 0.000 1.274 530 S CB 0.759 64.005 63.200 0.077 0.000 1.257 530 S HN 0.507 nan 8.310 nan 0.000 0.404 531 V N 1.834 121.824 119.914 0.127 0.000 2.295 531 V HA -0.196 3.922 4.120 -0.004 0.000 0.246 531 V C 2.192 178.342 176.094 0.094 0.000 1.049 531 V CA 1.969 64.335 62.300 0.110 0.000 1.024 531 V CB -0.423 31.481 31.823 0.135 0.000 0.648 531 V HN 0.525 nan 8.190 nan 0.000 0.447 532 E N 0.298 120.590 120.200 0.153 0.000 2.051 532 E HA -0.184 4.164 4.350 -0.004 0.000 0.192 532 E C 2.212 178.900 176.600 0.147 0.000 0.991 532 E CA 1.203 57.741 56.400 0.229 0.000 0.799 532 E CB -0.320 29.501 29.700 0.202 0.000 0.748 532 E HN 0.547 nan 8.360 nan 0.000 0.449 533 K N 0.261 120.727 120.400 0.111 0.000 2.097 533 K HA -0.046 4.271 4.320 -0.004 0.000 0.206 533 K C 2.319 178.981 176.600 0.103 0.000 1.049 533 K CA 1.342 57.690 56.287 0.102 0.000 0.933 533 K CB -0.129 32.422 32.500 0.085 0.000 0.717 533 K HN -0.041 nan 8.250 nan 0.000 0.442 534 S N 0.954 116.704 115.700 0.084 0.000 2.383 534 S HA -0.121 4.346 4.470 -0.004 0.000 0.227 534 S C 1.875 176.536 174.600 0.102 0.000 1.026 534 S CA 0.989 59.239 58.200 0.083 0.000 0.981 534 S CB -0.095 63.138 63.200 0.055 0.000 0.818 534 S HN 0.252 nan 8.310 nan 0.000 0.472 535 Q N 0.805 120.617 119.800 0.019 0.000 2.084 535 Q HA -0.022 4.316 4.340 -0.004 0.000 0.202 535 Q C 2.428 178.512 176.000 0.140 0.000 0.978 535 Q CA 0.982 56.788 55.803 0.004 0.000 0.844 535 Q CB -0.893 27.516 28.738 -0.548 0.000 0.898 535 Q HN 0.433 nan 8.270 nan 0.000 0.426 536 V N 0.374 120.368 119.914 0.133 0.000 2.343 536 V HA -0.196 3.921 4.120 -0.004 0.000 0.247 536 V C 2.303 178.512 176.094 0.192 0.000 1.051 536 V CA 1.938 64.338 62.300 0.167 0.000 1.036 536 V CB -1.219 30.698 31.823 0.156 0.000 0.654 536 V HN 0.436 nan 8.190 nan 0.000 0.451 537 G N -0.776 108.164 108.800 0.233 0.000 2.421 537 G HA2 -0.299 3.658 3.960 -0.004 0.000 0.216 537 G HA3 -0.299 3.658 3.960 -0.004 0.000 0.216 537 G C 1.529 176.670 174.900 0.402 0.000 1.171 537 G CA 0.934 46.240 45.100 0.344 0.000 0.775 537 G HN 0.431 nan 8.290 nan 0.000 0.543 538 F N 1.767 121.807 119.950 0.150 0.000 2.065 538 F HA -0.102 4.422 4.527 -0.004 0.000 0.298 538 F C 2.492 178.370 175.800 0.130 0.000 1.112 538 F CA 1.180 59.253 58.000 0.121 0.000 1.212 538 F CB -0.512 38.529 39.000 0.068 0.000 0.975 538 F HN 0.131 nan 8.300 nan 0.000 0.476 539 I N -0.019 120.562 120.570 0.018 0.000 2.179 539 I HA -0.300 3.867 4.170 -0.004 0.000 0.242 539 I C 2.132 178.245 176.117 -0.006 0.000 1.088 539 I CA 1.637 62.889 61.300 -0.080 0.000 1.357 539 I CB -0.657 37.361 38.000 0.030 0.000 1.051 539 I HN 0.047 nan 8.210 nan 0.000 0.409 540 D N 0.090 120.493 120.400 0.005 0.000 2.117 540 D HA -0.191 4.446 4.640 -0.004 0.000 0.197 540 D C 1.942 178.083 176.300 -0.266 0.000 0.987 540 D CA 1.803 55.703 54.000 -0.168 0.000 0.829 540 D CB -0.184 40.453 40.800 -0.273 0.000 0.961 540 D HN 0.415 nan 8.370 nan 0.000 0.460 541 Y N -0.947 119.403 120.300 0.084 0.000 2.507 541 Y HA 0.284 4.832 4.550 -0.004 0.000 0.263 541 Y C 1.960 177.925 175.900 0.108 0.000 1.093 541 Y CA 0.079 58.240 58.100 0.102 0.000 1.285 541 Y CB 0.624 39.149 38.460 0.108 0.000 1.115 541 Y HN -0.097 nan 8.280 nan 0.000 0.533 542 I N -2.660 118.001 120.570 0.153 0.000 3.650 542 I HA -0.045 4.123 4.170 -0.004 0.000 0.261 542 I C 1.650 177.748 176.117 -0.032 0.000 1.154 542 I CA 0.249 61.573 61.300 0.040 0.000 1.418 542 I CB -0.091 37.895 38.000 -0.025 0.000 1.539 542 I HN -0.252 nan 8.210 nan 0.000 0.449 543 V N 0.865 120.645 119.914 -0.224 0.000 2.346 543 V HA -0.225 3.892 4.120 -0.004 0.000 0.244 543 V C 2.439 178.595 176.094 0.103 0.000 1.037 543 V CA 1.906 64.116 62.300 -0.150 0.000 1.029 543 V CB -0.857 30.697 31.823 -0.449 0.000 0.663 543 V HN 0.471 nan 8.190 nan 0.000 0.454 544 H N 1.043 120.112 119.070 -0.002 0.000 2.321 544 H HA -0.093 4.461 4.556 -0.004 0.000 0.300 544 H C -0.049 175.339 175.328 0.101 0.000 1.087 544 H CA 2.238 58.322 56.048 0.060 0.000 1.319 544 H CB -0.987 28.777 29.762 0.003 0.000 1.379 544 H HN 0.312 nan 8.280 nan 0.000 0.501 545 P HA -0.164 nan 4.420 nan 0.000 0.216 545 P C 1.953 179.305 177.300 0.085 0.000 1.153 545 P CA 0.913 64.095 63.100 0.136 0.000 0.858 545 P CB -0.173 31.623 31.700 0.160 0.000 0.789 546 L N -1.594 119.692 121.223 0.106 0.000 1.976 546 L HA -0.065 4.273 4.340 -0.004 0.000 0.209 546 L C 2.133 178.983 176.870 -0.033 0.000 1.071 546 L CA 1.796 56.656 54.840 0.034 0.000 0.746 546 L CB -1.579 40.492 42.059 0.018 0.000 0.890 546 L HN -0.049 nan 8.230 nan 0.000 0.432 547 W N 0.281 121.555 121.300 -0.043 0.000 2.425 547 W HA -0.116 4.541 4.660 -0.004 0.000 0.277 547 W C 2.641 179.121 176.519 -0.065 0.000 1.231 547 W CA 1.344 58.664 57.345 -0.041 0.000 1.248 547 W CB -0.072 29.317 29.460 -0.119 0.000 1.117 547 W HN 0.332 nan 8.180 nan 0.000 0.568 548 E N -0.317 119.882 120.200 -0.001 0.000 2.077 548 E HA -0.196 4.152 4.350 -0.004 0.000 0.193 548 E C 1.787 178.408 176.600 0.034 0.000 0.989 548 E CA 1.953 58.316 56.400 -0.062 0.000 0.800 548 E CB -0.088 29.518 29.700 -0.156 0.000 0.746 548 E HN 0.117 nan 8.360 nan 0.000 0.452 549 T N 0.738 115.318 114.554 0.045 0.000 2.737 549 T HA -0.169 4.179 4.350 -0.004 0.000 0.265 549 T C 1.283 176.013 174.700 0.051 0.000 1.038 549 T CA 1.018 63.141 62.100 0.038 0.000 1.144 549 T CB -0.543 68.344 68.868 0.032 0.000 0.866 549 T HN 0.426 nan 8.240 nan 0.000 0.434 550 W N 2.220 123.455 121.300 -0.110 0.000 2.318 550 W HA -0.202 4.456 4.660 -0.004 0.000 0.313 550 W C 2.529 179.027 176.519 -0.034 0.000 1.221 550 W CA 1.451 58.719 57.345 -0.128 0.000 1.266 550 W CB -0.498 28.775 29.460 -0.312 0.000 1.150 550 W HN 0.310 nan 8.180 nan 0.000 0.496 551 A N 0.583 123.483 122.820 0.133 0.000 1.978 551 A HA -0.254 4.064 4.320 -0.004 0.000 0.220 551 A C 1.604 179.178 177.584 -0.016 0.000 1.170 551 A CA 2.236 54.305 52.037 0.054 0.000 0.636 551 A CB -0.974 18.089 19.000 0.106 0.000 0.810 551 A HN 0.270 nan 8.150 nan 0.000 0.448 552 D N -0.644 119.748 120.400 -0.013 0.000 2.123 552 D HA -0.090 4.548 4.640 -0.004 0.000 0.200 552 D C 1.825 178.065 176.300 -0.100 0.000 0.976 552 D CA 1.045 55.036 54.000 -0.016 0.000 0.831 552 D CB -0.411 40.373 40.800 -0.025 0.000 0.974 552 D HN 0.344 nan 8.370 nan 0.000 0.469 553 L N 0.763 121.856 121.223 -0.216 0.000 2.042 553 L HA -0.129 4.209 4.340 -0.004 0.000 0.210 553 L C 1.741 178.403 176.870 -0.347 0.000 1.076 553 L CA 1.431 56.080 54.840 -0.317 0.000 0.749 553 L CB -0.167 41.595 42.059 -0.495 0.000 0.893 553 L HN 0.086 nan 8.230 nan 0.000 0.432 554 V N -3.299 116.358 119.914 -0.429 0.000 3.271 554 V HA 0.202 4.319 4.120 -0.004 0.000 0.327 554 V C 0.941 176.944 176.094 -0.151 0.000 1.389 554 V CA -0.681 61.421 62.300 -0.330 0.000 1.156 554 V CB -1.427 30.122 31.823 -0.457 0.000 1.103 554 V HN 0.391 nan 8.190 nan 0.000 0.453 555 H N 4.275 123.242 119.070 -0.172 0.000 3.140 555 H HA 0.102 4.655 4.556 -0.004 0.000 0.316 555 H C -1.792 173.484 175.328 -0.087 0.000 0.986 555 H CA 0.133 56.118 56.048 -0.106 0.000 1.397 555 H CB 1.810 31.521 29.762 -0.086 0.000 1.377 555 H HN 0.375 nan 8.280 nan 0.000 0.585 556 P HA 0.110 nan 4.420 nan 0.000 0.269 556 P C 0.286 177.405 177.300 -0.302 0.000 1.478 556 P CA -0.222 62.477 63.100 -0.669 0.000 1.045 556 P CB 0.457 31.796 31.700 -0.602 0.000 1.512 557 D N 1.538 121.829 120.400 -0.182 0.000 2.190 557 D HA -0.135 4.503 4.640 -0.004 0.000 0.200 557 D C 1.517 177.756 176.300 -0.102 0.000 0.992 557 D CA 1.477 55.408 54.000 -0.115 0.000 0.854 557 D CB -0.329 40.426 40.800 -0.076 0.000 0.936 557 D HN 0.250 nan 8.370 nan 0.000 0.462 558 A N 0.112 122.880 122.820 -0.087 0.000 2.460 558 A HA 0.101 4.419 4.320 -0.004 0.000 0.258 558 A C 1.726 179.256 177.584 -0.091 0.000 1.300 558 A CA -0.129 51.882 52.037 -0.043 0.000 0.913 558 A CB 0.210 19.310 19.000 0.166 0.000 1.031 558 A HN -0.052 nan 8.150 nan 0.000 0.512 559 Q N 0.928 120.655 119.800 -0.122 0.000 2.079 559 Q HA -0.155 4.183 4.340 -0.004 0.000 0.200 559 Q C 0.965 176.908 176.000 -0.094 0.000 0.974 559 Q CA 2.246 57.986 55.803 -0.104 0.000 0.840 559 Q CB -0.151 28.514 28.738 -0.122 0.000 0.898 559 Q HN 0.578 nan 8.270 nan 0.000 0.430 560 D N -0.319 120.013 120.400 -0.113 0.000 2.144 560 D HA -0.101 4.536 4.640 -0.004 0.000 0.200 560 D C 1.868 178.081 176.300 -0.146 0.000 0.978 560 D CA 0.996 54.934 54.000 -0.103 0.000 0.833 560 D CB -0.075 40.670 40.800 -0.092 0.000 0.961 560 D HN 0.366 nan 8.370 nan 0.000 0.470 561 I N 0.356 120.768 120.570 -0.263 0.000 2.179 561 I HA -0.247 3.920 4.170 -0.004 0.000 0.242 561 I C 2.297 178.241 176.117 -0.289 0.000 1.088 561 I CA 0.525 61.584 61.300 -0.401 0.000 1.357 561 I CB -0.089 37.463 38.000 -0.747 0.000 1.051 561 I HN -0.012 nan 8.210 nan 0.000 0.409 562 L N 0.653 121.762 121.223 -0.190 0.000 2.083 562 L HA -0.237 4.101 4.340 -0.004 0.000 0.209 562 L C 1.919 178.770 176.870 -0.031 0.000 1.083 562 L CA 1.948 56.729 54.840 -0.097 0.000 0.752 562 L CB -0.805 41.235 42.059 -0.031 0.000 0.899 562 L HN 0.206 nan 8.230 nan 0.000 0.433 563 D N -1.553 118.828 120.400 -0.032 0.000 2.117 563 D HA -0.129 4.509 4.640 -0.004 0.000 0.198 563 D C 2.058 178.364 176.300 0.010 0.000 0.982 563 D CA 1.670 55.671 54.000 0.003 0.000 0.828 563 D CB -0.209 40.589 40.800 -0.004 0.000 0.967 563 D HN 0.312 nan 8.370 nan 0.000 0.464 564 T N 1.528 116.073 114.554 -0.016 0.000 2.708 564 T HA -0.153 4.194 4.350 -0.004 0.000 0.266 564 T C 1.943 176.649 174.700 0.011 0.000 1.037 564 T CA 0.607 62.712 62.100 0.007 0.000 1.146 564 T CB -0.407 68.469 68.868 0.012 0.000 0.865 564 T HN 0.032 nan 8.240 nan 0.000 0.435 565 L N 1.538 122.733 121.223 -0.046 0.000 1.990 565 L HA -0.134 4.203 4.340 -0.004 0.000 0.213 565 L C 2.291 179.202 176.870 0.069 0.000 1.072 565 L CA 1.872 56.687 54.840 -0.041 0.000 0.755 565 L CB -0.748 41.247 42.059 -0.107 0.000 0.889 565 L HN 0.284 nan 8.230 nan 0.000 0.432 566 E N -0.798 119.455 120.200 0.087 0.000 2.110 566 E HA -0.215 4.132 4.350 -0.004 0.000 0.193 566 E C 1.847 178.514 176.600 0.111 0.000 0.988 566 E CA 1.201 57.662 56.400 0.101 0.000 0.804 566 E CB -0.167 29.588 29.700 0.092 0.000 0.745 566 E HN 0.549 nan 8.360 nan 0.000 0.458 567 D N 0.556 121.020 120.400 0.107 0.000 2.104 567 D HA -0.133 4.504 4.640 -0.004 0.000 0.194 567 D C 1.671 178.097 176.300 0.210 0.000 0.994 567 D CA 0.862 54.941 54.000 0.133 0.000 0.830 567 D CB -0.315 40.545 40.800 0.100 0.000 0.959 567 D HN 0.081 nan 8.370 nan 0.000 0.452 568 N N 0.638 119.477 118.700 0.232 0.000 2.120 568 N HA -0.134 4.604 4.740 -0.004 0.000 0.188 568 N C 1.775 177.594 175.510 0.515 0.000 1.024 568 N CA 0.416 53.703 53.050 0.395 0.000 0.852 568 N CB -0.267 38.496 38.487 0.461 0.000 1.003 568 N HN 0.146 nan 8.380 nan 0.000 0.424 569 R N 1.431 122.147 120.500 0.361 0.000 2.096 569 R HA -0.128 4.210 4.340 -0.004 0.000 0.240 569 R C 1.223 177.695 176.300 0.288 0.000 1.139 569 R CA 1.314 57.600 56.100 0.309 0.000 0.952 569 R CB -0.056 30.344 30.300 0.167 0.000 0.854 569 R HN 0.222 nan 8.270 nan 0.000 0.436 570 E N -0.843 119.497 120.200 0.233 0.000 2.107 570 E HA -0.189 4.158 4.350 -0.004 0.000 0.191 570 E C 1.595 178.317 176.600 0.203 0.000 0.982 570 E CA 0.820 57.326 56.400 0.178 0.000 0.809 570 E CB -0.517 29.262 29.700 0.132 0.000 0.756 570 E HN 0.448 nan 8.360 nan 0.000 0.459 571 W N 0.618 121.968 121.300 0.084 0.000 2.355 571 W HA -0.251 4.407 4.660 -0.004 0.000 0.309 571 W C 1.954 178.460 176.519 -0.022 0.000 1.206 571 W CA 1.548 58.896 57.345 0.005 0.000 1.284 571 W CB -0.524 28.912 29.460 -0.039 0.000 1.145 571 W HN 0.049 nan 8.180 nan 0.000 0.502 572 Y N 0.637 121.145 120.300 0.347 0.000 2.224 572 Y HA -0.307 4.241 4.550 -0.004 0.000 0.289 572 Y C 2.716 178.611 175.900 -0.008 0.000 1.146 572 Y CA 2.325 60.519 58.100 0.156 0.000 1.182 572 Y CB -1.197 37.422 38.460 0.266 0.000 0.983 572 Y HN 0.082 nan 8.280 nan 0.000 0.524 573 Q N 0.512 120.421 119.800 0.183 0.000 2.045 573 Q HA -0.225 4.112 4.340 -0.004 0.000 0.206 573 Q C 2.339 178.328 176.000 -0.018 0.000 0.991 573 Q CA 2.837 58.691 55.803 0.084 0.000 0.851 573 Q CB -0.503 28.284 28.738 0.081 0.000 0.911 573 Q HN 0.444 nan 8.270 nan 0.000 0.418 574 S N -1.847 113.795 115.700 -0.096 0.000 2.447 574 S HA -0.080 4.388 4.470 -0.004 0.000 0.233 574 S C 1.688 176.142 174.600 -0.243 0.000 1.006 574 S CA 1.195 59.299 58.200 -0.161 0.000 0.957 574 S CB -0.486 62.600 63.200 -0.190 0.000 0.773 574 S HN 0.440 nan 8.310 nan 0.000 0.507 575 T N 2.015 116.361 114.554 -0.347 0.000 3.113 575 T HA 0.323 4.670 4.350 -0.004 0.000 0.256 575 T C 0.613 175.224 174.700 -0.149 0.000 1.131 575 T CA -0.029 61.855 62.100 -0.360 0.000 1.074 575 T CB -0.453 68.050 68.868 -0.608 0.000 0.944 575 T HN 0.426 nan 8.240 nan 0.000 0.516 576 I N 4.475 125.003 120.570 -0.071 0.000 2.664 576 I HA 0.075 4.242 4.170 -0.004 0.000 0.284 576 I C -1.800 174.302 176.117 -0.025 0.000 1.154 576 I CA -1.778 59.516 61.300 -0.010 0.000 1.402 576 I CB 0.305 38.317 38.000 0.019 0.000 1.395 576 I HN -0.022 nan 8.210 nan 0.000 0.545 577 P HA 0.016 nan 4.420 nan 0.000 0.267 577 P C -0.522 176.771 177.300 -0.011 0.000 1.205 577 P CA -0.102 62.986 63.100 -0.019 0.000 0.765 577 P CB 0.714 32.411 31.700 -0.006 0.000 0.828 578 Q N 0.000 119.789 119.800 -0.018 0.000 2.315 578 Q HA 0.000 4.338 4.340 -0.004 0.000 0.214 578 Q CA 0.000 55.795 55.803 -0.013 0.000 1.022 578 Q CB 0.000 28.734 28.738 -0.006 0.000 1.108 578 Q HN 0.000 nan 8.270 nan 0.000 0.481