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 2qa6_1_B DATA FIRST_RESID 306 DATA SEQUENCE LALSLTADQM VSALLDAEPP ILYSEYDPTR PFSEASMMGL LTNLADRELV DATA SEQUENCE HMINWAKRVP GFVDLTLHDQ VHLLECAWLE ILMIGLVWRS MEHPGKLLFA DATA SEQUENCE PNLLLDRNQG KCVEGMVEIF DMLLATSSRF RMMNLQGEEF VCLKSIILLN DATA SEQUENCE SGVYTFXXXT LKSLEEKDHI HRVLDKITDT LIHLMAKAGL TLQQQHQRLA DATA SEQUENCE QLLLILSHIR HMSNKGMEHL YSMKCKNVVP LSDLLLEMLD AHRLH 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 306 L HA 0.000 nan 4.340 nan 0.000 0.249 306 L C 0.000 176.884 176.870 0.023 0.000 1.165 306 L CA 0.000 54.855 54.840 0.025 0.000 0.813 306 L CB 0.000 42.073 42.059 0.024 0.000 0.961 307 A N 4.633 127.474 122.820 0.034 0.000 2.076 307 A HA -0.046 4.268 4.320 -0.010 0.000 0.220 307 A C 1.433 179.015 177.584 -0.002 0.000 1.160 307 A CA 2.087 54.131 52.037 0.012 0.000 0.653 307 A CB -0.534 18.471 19.000 0.008 0.000 0.801 307 A HN 0.734 nan 8.150 nan 0.000 0.455 308 L N -0.339 120.888 121.223 0.007 0.000 2.446 308 L HA -0.027 4.307 4.340 -0.010 0.000 0.219 308 L C 2.097 178.963 176.870 -0.008 0.000 1.116 308 L CA 1.035 55.873 54.840 -0.004 0.000 0.844 308 L CB -0.034 42.030 42.059 0.009 0.000 0.970 308 L HN 0.396 nan 8.230 nan 0.000 0.457 309 S N -0.710 114.987 115.700 -0.004 0.000 2.535 309 S HA 0.233 4.697 4.470 -0.010 0.000 0.214 309 S C 0.745 175.335 174.600 -0.016 0.000 0.980 309 S CA -0.320 57.875 58.200 -0.009 0.000 0.907 309 S CB -0.172 63.026 63.200 -0.004 0.000 0.790 309 S HN 0.139 nan 8.310 nan 0.000 0.510 310 L N 3.302 124.515 121.223 -0.016 0.000 2.485 310 L HA 0.187 4.521 4.340 -0.010 0.000 0.275 310 L C 1.415 178.265 176.870 -0.033 0.000 1.207 310 L CA -0.356 54.472 54.840 -0.020 0.000 0.855 310 L CB 0.223 42.272 42.059 -0.017 0.000 1.114 310 L HN 0.258 nan 8.230 nan 0.000 0.485 311 T N -0.299 114.231 114.554 -0.040 0.000 2.729 311 T HA 0.313 4.657 4.350 -0.010 0.000 0.298 311 T C 1.150 175.809 174.700 -0.069 0.000 1.013 311 T CA -0.064 61.995 62.100 -0.069 0.000 0.957 311 T CB 1.050 69.871 68.868 -0.078 0.000 1.130 311 T HN 0.629 nan 8.240 nan 0.000 0.526 312 A N 0.421 123.168 122.820 -0.121 0.000 1.897 312 A HA 0.018 4.332 4.320 -0.010 0.000 0.215 312 A C 2.007 179.602 177.584 0.018 0.000 1.181 312 A CA 1.460 53.459 52.037 -0.062 0.000 0.620 312 A CB -1.015 17.903 19.000 -0.136 0.000 0.821 312 A HN 0.863 nan 8.150 nan 0.000 0.443 313 D N -0.239 120.173 120.400 0.020 0.000 2.224 313 D HA -0.107 4.527 4.640 -0.010 0.000 0.205 313 D C 2.114 178.429 176.300 0.024 0.000 0.965 313 D CA 1.081 55.112 54.000 0.052 0.000 0.852 313 D CB -0.402 40.436 40.800 0.063 0.000 0.947 313 D HN 0.608 nan 8.370 nan 0.000 0.494 314 Q N -0.202 119.601 119.800 0.005 0.000 2.050 314 Q HA -0.130 4.204 4.340 -0.010 0.000 0.202 314 Q C 2.149 178.149 176.000 0.001 0.000 0.980 314 Q CA 1.105 56.909 55.803 0.001 0.000 0.840 314 Q CB -0.183 28.550 28.738 -0.008 0.000 0.898 314 Q HN 0.190 nan 8.270 nan 0.000 0.424 315 M N 0.431 120.029 119.600 -0.004 0.000 2.108 315 M HA -0.159 4.315 4.480 -0.010 0.000 0.261 315 M C 1.891 178.192 176.300 0.001 0.000 1.066 315 M CA 1.534 56.831 55.300 -0.006 0.000 1.107 315 M CB -0.211 32.383 32.600 -0.010 0.000 1.356 315 M HN 0.004 nan 8.290 nan 0.000 0.406 316 V N -0.693 119.229 119.914 0.014 0.000 2.358 316 V HA -0.195 3.919 4.120 -0.010 0.000 0.246 316 V C 2.340 178.444 176.094 0.018 0.000 1.047 316 V CA 1.926 64.236 62.300 0.017 0.000 1.035 316 V CB -1.088 30.754 31.823 0.031 0.000 0.658 316 V HN 0.536 nan 8.190 nan 0.000 0.452 317 S N 0.353 116.066 115.700 0.021 0.000 2.356 317 S HA -0.189 4.274 4.470 -0.010 0.000 0.223 317 S C 2.294 176.906 174.600 0.020 0.000 1.032 317 S CA 1.468 59.682 58.200 0.023 0.000 1.005 317 S CB -0.585 62.628 63.200 0.022 0.000 0.867 317 S HN 0.645 nan 8.310 nan 0.000 0.449 318 A N 1.641 124.467 122.820 0.010 0.000 1.884 318 A HA -0.148 4.166 4.320 -0.010 0.000 0.219 318 A C 2.133 179.719 177.584 0.004 0.000 1.197 318 A CA 1.642 53.680 52.037 0.001 0.000 0.637 318 A CB -0.931 18.062 19.000 -0.011 0.000 0.827 318 A HN 0.478 nan 8.150 nan 0.000 0.450 319 L N -0.985 120.242 121.223 0.006 0.000 2.093 319 L HA -0.114 4.220 4.340 -0.010 0.000 0.208 319 L C 2.538 179.445 176.870 0.062 0.000 1.085 319 L CA 0.741 55.598 54.840 0.028 0.000 0.755 319 L CB -0.468 41.597 42.059 0.011 0.000 0.904 319 L HN 0.363 nan 8.230 nan 0.000 0.435 320 L N 0.239 121.488 121.223 0.045 0.000 2.093 320 L HA -0.190 4.144 4.340 -0.010 0.000 0.208 320 L C 2.728 179.640 176.870 0.070 0.000 1.085 320 L CA 1.646 56.519 54.840 0.056 0.000 0.755 320 L CB -1.071 41.015 42.059 0.045 0.000 0.904 320 L HN 0.414 nan 8.230 nan 0.000 0.435 321 D N -0.466 119.970 120.400 0.060 0.000 2.277 321 D HA 0.152 4.786 4.640 -0.010 0.000 0.208 321 D C 2.141 178.489 176.300 0.081 0.000 0.962 321 D CA 0.970 55.007 54.000 0.062 0.000 0.865 321 D CB -0.126 40.701 40.800 0.044 0.000 0.939 321 D HN 0.418 nan 8.370 nan 0.000 0.510 322 A N 0.033 122.910 122.820 0.095 0.000 2.016 322 A HA 0.126 4.440 4.320 -0.010 0.000 0.217 322 A C 1.265 179.022 177.584 0.288 0.000 1.162 322 A CA 0.413 52.534 52.037 0.139 0.000 0.662 322 A CB -0.065 18.962 19.000 0.044 0.000 0.812 322 A HN 0.311 nan 8.150 nan 0.000 0.450 323 E N 1.276 121.627 120.200 0.251 0.000 2.975 323 E HA -0.031 4.313 4.350 -0.010 0.000 0.269 323 E C -2.022 174.662 176.600 0.139 0.000 0.905 323 E CA -0.505 56.006 56.400 0.186 0.000 0.967 323 E CB 0.193 29.959 29.700 0.111 0.000 0.925 323 E HN 0.399 nan 8.360 nan 0.000 0.507 324 P HA 0.250 nan 4.420 nan 0.000 0.274 324 P C -2.435 174.837 177.300 -0.047 0.000 1.256 324 P CA -1.126 61.981 63.100 0.012 0.000 0.795 324 P CB -0.343 31.336 31.700 -0.035 0.000 1.038 325 P HA 0.363 nan 4.420 nan 0.000 0.276 325 P C -0.213 177.019 177.300 -0.114 0.000 1.252 325 P CA -0.304 62.722 63.100 -0.122 0.000 0.802 325 P CB 0.461 32.048 31.700 -0.188 0.000 1.035 326 I N 1.210 121.745 120.570 -0.058 0.000 2.352 326 I HA 0.166 4.330 4.170 -0.010 0.000 0.290 326 I C 0.330 176.412 176.117 -0.058 0.000 1.036 326 I CA -0.370 60.888 61.300 -0.069 0.000 1.336 326 I CB 0.218 38.169 38.000 -0.082 0.000 1.407 326 I HN 0.045 nan 8.210 nan 0.000 0.497 327 L N 6.564 127.760 121.223 -0.045 0.000 2.375 327 L HA 0.407 4.741 4.340 -0.010 0.000 0.268 327 L C -0.848 176.023 176.870 0.001 0.000 1.058 327 L CA -0.822 54.048 54.840 0.049 0.000 0.803 327 L CB 0.806 42.919 42.059 0.091 0.000 1.212 327 L HN 0.377 nan 8.230 nan 0.000 0.451 328 Y N 0.099 120.433 120.300 0.056 0.000 2.334 328 Y HA 0.207 4.751 4.550 -0.010 0.000 0.328 328 Y C 0.762 176.714 175.900 0.088 0.000 1.130 328 Y CA 0.051 58.192 58.100 0.069 0.000 1.163 328 Y CB 1.929 40.428 38.460 0.064 0.000 1.207 328 Y HN 0.543 nan 8.280 nan 0.000 0.471 329 S N 1.296 117.139 115.700 0.238 0.000 2.592 329 S HA 0.063 4.527 4.470 -0.010 0.000 0.271 329 S C 0.781 175.517 174.600 0.227 0.000 1.326 329 S CA -0.720 57.604 58.200 0.207 0.000 1.024 329 S CB 0.641 63.958 63.200 0.194 0.000 0.921 329 S HN 0.674 nan 8.310 nan 0.000 0.527 330 E N 2.089 122.396 120.200 0.178 0.000 2.482 330 E HA -0.031 4.313 4.350 -0.010 0.000 0.200 330 E C -0.253 176.443 176.600 0.159 0.000 1.147 330 E CA 0.075 56.560 56.400 0.142 0.000 0.912 330 E CB -0.936 28.823 29.700 0.099 0.000 0.938 330 E HN 0.687 nan 8.360 nan 0.000 0.519 331 Y N 1.281 121.634 120.300 0.089 0.000 2.904 331 Y HA -0.135 4.409 4.550 -0.010 0.000 0.336 331 Y C 0.424 176.339 175.900 0.025 0.000 1.263 331 Y CA 0.387 58.530 58.100 0.073 0.000 1.547 331 Y CB 0.531 39.051 38.460 0.100 0.000 1.272 331 Y HN -0.185 nan 8.280 nan 0.000 0.596 332 D N 8.592 128.606 120.400 -0.644 0.000 2.456 332 D HA 0.221 4.855 4.640 -0.010 0.000 0.287 332 D C -2.000 173.734 176.300 -0.943 0.000 1.186 332 D CA -2.058 51.584 54.000 -0.597 0.000 0.916 332 D CB 0.854 41.496 40.800 -0.264 0.000 1.029 332 D HN 0.385 nan 8.370 nan 0.000 0.498 333 P HA -0.103 nan 4.420 nan 0.000 0.231 333 P C 1.157 178.246 177.300 -0.352 0.000 1.158 333 P CA 0.786 63.426 63.100 -0.767 0.000 0.763 333 P CB -0.142 31.332 31.700 -0.376 0.000 0.805 334 T N -3.981 110.393 114.554 -0.299 0.000 3.055 334 T HA 0.048 4.392 4.350 -0.010 0.000 0.265 334 T C 1.199 175.797 174.700 -0.171 0.000 1.111 334 T CA 0.227 62.218 62.100 -0.181 0.000 1.118 334 T CB -0.872 67.915 68.868 -0.135 0.000 0.909 334 T HN 0.116 nan 8.240 nan 0.000 0.501 335 R N 2.115 122.477 120.500 -0.231 0.000 2.349 335 R HA 0.689 5.023 4.340 -0.010 0.000 0.299 335 R C -2.496 173.678 176.300 -0.211 0.000 1.027 335 R CA -2.034 53.957 56.100 -0.182 0.000 0.958 335 R CB -0.971 29.232 30.300 -0.162 0.000 1.047 335 R HN 0.339 nan 8.270 nan 0.000 0.468 336 P HA 0.286 nan 4.420 nan 0.000 0.291 336 P C -0.712 176.542 177.300 -0.076 0.000 1.287 336 P CA -0.326 62.719 63.100 -0.093 0.000 0.767 336 P CB 0.299 31.995 31.700 -0.006 0.000 1.290 337 F N -1.105 118.880 119.950 0.058 0.000 2.532 337 F HA 0.437 4.958 4.527 -0.010 0.000 0.321 337 F C 0.348 176.165 175.800 0.029 0.000 1.089 337 F CA -0.326 57.709 58.000 0.058 0.000 0.926 337 F CB 1.888 40.922 39.000 0.056 0.000 1.168 337 F HN 0.256 nan 8.300 nan 0.000 0.459 338 S N 0.870 116.731 115.700 0.267 0.000 2.651 338 S HA 0.255 4.718 4.470 -0.010 0.000 0.279 338 S C 0.468 175.101 174.600 0.055 0.000 1.148 338 S CA -0.899 57.372 58.200 0.118 0.000 0.837 338 S CB 1.867 65.119 63.200 0.086 0.000 1.138 338 S HN 0.809 nan 8.310 nan 0.000 0.478 339 E N 0.897 121.107 120.200 0.017 0.000 2.108 339 E HA -0.282 4.061 4.350 -0.010 0.000 0.203 339 E C 1.968 178.570 176.600 0.003 0.000 1.022 339 E CA 1.920 58.316 56.400 -0.006 0.000 0.823 339 E CB -0.523 29.176 29.700 -0.002 0.000 0.744 339 E HN 0.751 nan 8.360 nan 0.000 0.456 340 A N 0.595 123.428 122.820 0.022 0.000 1.855 340 A HA -0.194 4.120 4.320 -0.010 0.000 0.215 340 A C 2.391 180.004 177.584 0.048 0.000 1.191 340 A CA 2.269 54.321 52.037 0.025 0.000 0.613 340 A CB -0.890 18.124 19.000 0.024 0.000 0.829 340 A HN 0.485 nan 8.150 nan 0.000 0.442 341 S N -0.723 115.032 115.700 0.092 0.000 2.355 341 S HA -0.222 4.242 4.470 -0.010 0.000 0.222 341 S C 2.021 176.723 174.600 0.169 0.000 1.031 341 S CA 1.869 60.157 58.200 0.146 0.000 0.993 341 S CB -0.630 62.693 63.200 0.204 0.000 0.859 341 S HN 0.416 nan 8.310 nan 0.000 0.453 342 M N 1.203 120.882 119.600 0.132 0.000 2.113 342 M HA -0.095 4.379 4.480 -0.010 0.000 0.255 342 M C 2.099 178.368 176.300 -0.051 0.000 1.073 342 M CA 1.905 57.174 55.300 -0.052 0.000 1.091 342 M CB -0.539 31.938 32.600 -0.206 0.000 1.309 342 M HN 0.257 nan 8.290 nan 0.000 0.407 343 M N -0.931 118.653 119.600 -0.026 0.000 2.349 343 M HA 0.098 4.572 4.480 -0.010 0.000 0.266 343 M C 2.216 178.511 176.300 -0.009 0.000 1.076 343 M CA 1.342 56.624 55.300 -0.030 0.000 1.126 343 M CB -1.851 30.735 32.600 -0.023 0.000 1.392 343 M HN 0.505 nan 8.290 nan 0.000 0.440 344 G N 0.279 109.090 108.800 0.018 0.000 2.402 344 G HA2 -0.146 3.807 3.960 -0.010 0.000 0.216 344 G HA3 -0.146 3.807 3.960 -0.010 0.000 0.216 344 G C 1.666 176.590 174.900 0.039 0.000 1.162 344 G CA 0.350 45.468 45.100 0.030 0.000 0.777 344 G HN 0.377 nan 8.290 nan 0.000 0.539 345 L N -0.115 121.143 121.223 0.059 0.000 2.046 345 L HA -0.005 4.329 4.340 -0.010 0.000 0.208 345 L C 2.888 179.763 176.870 0.010 0.000 1.077 345 L CA 0.680 55.564 54.840 0.073 0.000 0.747 345 L CB -0.343 41.801 42.059 0.143 0.000 0.896 345 L HN 0.199 nan 8.230 nan 0.000 0.432 346 L N -0.755 120.427 121.223 -0.068 0.000 2.156 346 L HA -0.129 4.205 4.340 -0.010 0.000 0.208 346 L C 2.709 179.571 176.870 -0.014 0.000 1.095 346 L CA 1.610 56.374 54.840 -0.126 0.000 0.770 346 L CB -0.823 41.080 42.059 -0.260 0.000 0.914 346 L HN 0.428 nan 8.230 nan 0.000 0.439 347 T N -4.003 110.556 114.554 0.008 0.000 3.043 347 T HA -0.120 4.224 4.350 -0.010 0.000 0.263 347 T C 1.671 176.395 174.700 0.040 0.000 1.094 347 T CA 0.787 62.910 62.100 0.038 0.000 1.127 347 T CB -0.379 68.505 68.868 0.027 0.000 0.905 347 T HN 0.303 nan 8.240 nan 0.000 0.490 348 N N 1.130 119.854 118.700 0.039 0.000 2.058 348 N HA -0.116 4.618 4.740 -0.010 0.000 0.191 348 N C 2.017 177.567 175.510 0.066 0.000 1.037 348 N CA 1.506 54.585 53.050 0.048 0.000 0.848 348 N CB -0.314 38.207 38.487 0.056 0.000 1.021 348 N HN 0.329 nan 8.380 nan 0.000 0.422 349 L N 1.656 122.924 121.223 0.075 0.000 2.013 349 L HA -0.112 4.222 4.340 -0.010 0.000 0.212 349 L C 2.494 179.432 176.870 0.112 0.000 1.073 349 L CA 2.178 57.078 54.840 0.099 0.000 0.753 349 L CB -1.038 41.081 42.059 0.100 0.000 0.890 349 L HN 0.260 nan 8.230 nan 0.000 0.432 350 A N -0.861 122.027 122.820 0.113 0.000 1.908 350 A HA -0.303 4.011 4.320 -0.010 0.000 0.218 350 A C 2.093 179.741 177.584 0.107 0.000 1.181 350 A CA 1.977 54.101 52.037 0.145 0.000 0.627 350 A CB -1.102 18.009 19.000 0.186 0.000 0.818 350 A HN 0.629 nan 8.150 nan 0.000 0.445 351 D N -0.945 119.493 120.400 0.062 0.000 2.117 351 D HA -0.146 4.488 4.640 -0.010 0.000 0.197 351 D C 2.174 178.496 176.300 0.037 0.000 0.987 351 D CA 1.431 55.443 54.000 0.019 0.000 0.829 351 D CB -0.086 40.718 40.800 0.007 0.000 0.961 351 D HN 0.445 nan 8.370 nan 0.000 0.460 352 R N -0.004 120.539 120.500 0.072 0.000 2.073 352 R HA 0.003 4.337 4.340 -0.010 0.000 0.229 352 R C 2.357 178.755 176.300 0.165 0.000 1.120 352 R CA 1.082 57.241 56.100 0.098 0.000 0.967 352 R CB -0.159 30.218 30.300 0.128 0.000 0.862 352 R HN 0.348 nan 8.270 nan 0.000 0.436 353 E N 0.840 121.142 120.200 0.170 0.000 2.160 353 E HA -0.190 4.154 4.350 -0.010 0.000 0.195 353 E C 2.053 178.753 176.600 0.168 0.000 0.991 353 E CA 0.873 57.386 56.400 0.188 0.000 0.810 353 E CB -0.079 29.707 29.700 0.143 0.000 0.742 353 E HN 0.313 nan 8.360 nan 0.000 0.466 354 L N 0.527 121.820 121.223 0.117 0.000 2.042 354 L HA -0.208 4.126 4.340 -0.010 0.000 0.210 354 L C 2.474 179.382 176.870 0.063 0.000 1.076 354 L CA 0.911 55.801 54.840 0.083 0.000 0.749 354 L CB -0.397 41.660 42.059 -0.002 0.000 0.893 354 L HN 0.061 nan 8.230 nan 0.000 0.432 355 V N -1.225 118.696 119.914 0.013 0.000 2.392 355 V HA -0.310 3.804 4.120 -0.010 0.000 0.249 355 V C 2.404 178.470 176.094 -0.046 0.000 1.059 355 V CA 1.625 63.892 62.300 -0.055 0.000 1.051 355 V CB -0.917 30.818 31.823 -0.146 0.000 0.658 355 V HN 0.475 nan 8.190 nan 0.000 0.455 356 H N -0.867 118.249 119.070 0.076 0.000 2.372 356 H HA -0.009 4.541 4.556 -0.010 0.000 0.301 356 H C 2.258 177.671 175.328 0.142 0.000 1.065 356 H CA 1.878 57.983 56.048 0.095 0.000 1.364 356 H CB -0.142 29.668 29.762 0.080 0.000 1.406 356 H HN 0.395 nan 8.280 nan 0.000 0.521 357 M N 0.668 120.422 119.600 0.256 0.000 2.082 357 M HA -0.188 4.286 4.480 -0.010 0.000 0.258 357 M C 2.068 178.554 176.300 0.310 0.000 1.069 357 M CA 1.661 57.126 55.300 0.277 0.000 1.102 357 M CB -0.226 32.487 32.600 0.188 0.000 1.336 357 M HN 0.118 nan 8.290 nan 0.000 0.404 358 I N 0.672 121.347 120.570 0.175 0.000 2.163 358 I HA -0.376 3.788 4.170 -0.010 0.000 0.243 358 I C 2.061 178.226 176.117 0.080 0.000 1.085 358 I CA 1.517 62.882 61.300 0.108 0.000 1.347 358 I CB -0.846 37.195 38.000 0.070 0.000 1.044 358 I HN 0.465 nan 8.210 nan 0.000 0.408 359 N N 0.026 118.789 118.700 0.104 0.000 2.188 359 N HA -0.236 4.497 4.740 -0.010 0.000 0.184 359 N C 1.626 177.197 175.510 0.103 0.000 1.018 359 N CA 1.589 54.694 53.050 0.092 0.000 0.858 359 N CB -0.397 38.151 38.487 0.102 0.000 0.989 359 N HN 0.545 nan 8.380 nan 0.000 0.426 360 W N 2.497 123.791 121.300 -0.009 0.000 2.355 360 W HA -0.115 4.539 4.660 -0.011 0.000 0.309 360 W C 2.419 178.858 176.519 -0.135 0.000 1.206 360 W CA 2.122 59.440 57.345 -0.044 0.000 1.284 360 W CB -0.474 28.967 29.460 -0.031 0.000 1.145 360 W HN 0.043 nan 8.180 nan 0.000 0.502 361 A N 1.232 123.753 122.820 -0.498 0.000 1.903 361 A HA -0.325 3.988 4.320 -0.010 0.000 0.219 361 A C 1.934 178.963 177.584 -0.925 0.000 1.191 361 A CA 2.595 53.917 52.037 -1.191 0.000 0.638 361 A CB -1.015 17.455 19.000 -0.883 0.000 0.823 361 A HN 0.477 nan 8.150 nan 0.000 0.451 362 K N -0.771 119.398 120.400 -0.386 0.000 2.280 362 K HA -0.088 4.226 4.320 -0.010 0.000 0.202 362 K C 1.464 178.006 176.600 -0.098 0.000 1.047 362 K CA 1.181 57.427 56.287 -0.069 0.000 0.942 362 K CB -0.109 32.403 32.500 0.021 0.000 0.739 362 K HN 0.444 nan 8.250 nan 0.000 0.457 363 R N 0.678 121.040 120.500 -0.231 0.000 2.426 363 R HA 0.129 4.463 4.340 -0.010 0.000 0.263 363 R C -0.420 175.716 176.300 -0.273 0.000 0.961 363 R CA -0.129 55.860 56.100 -0.184 0.000 1.086 363 R CB 0.513 30.734 30.300 -0.131 0.000 1.186 363 R HN -0.103 nan 8.270 nan 0.000 0.537 364 V N 3.652 123.335 119.914 -0.385 0.000 2.406 364 V HA 0.173 4.287 4.120 -0.010 0.000 0.272 364 V C -2.072 173.954 176.094 -0.113 0.000 1.043 364 V CA -2.191 59.892 62.300 -0.362 0.000 0.915 364 V CB 1.320 32.792 31.823 -0.584 0.000 0.988 364 V HN 0.020 nan 8.190 nan 0.000 0.466 365 P HA 0.207 nan 4.420 nan 0.000 0.264 365 P C 1.005 178.319 177.300 0.022 0.000 1.193 365 P CA 1.284 64.373 63.100 -0.019 0.000 0.763 365 P CB 0.618 32.303 31.700 -0.026 0.000 0.810 366 G N 2.403 111.244 108.800 0.069 0.000 2.320 366 G HA2 -0.399 3.555 3.960 -0.010 0.000 0.242 366 G HA3 -0.399 3.555 3.960 -0.010 0.000 0.242 366 G C 0.924 175.929 174.900 0.175 0.000 1.033 366 G CA 0.277 45.463 45.100 0.144 0.000 0.620 366 G HN 0.489 nan 8.290 nan 0.000 0.517 367 F N 2.334 122.271 119.950 -0.022 0.000 2.069 367 F HA -0.097 4.423 4.527 -0.011 0.000 0.298 367 F C 2.880 178.676 175.800 -0.007 0.000 1.113 367 F CA 3.529 61.509 58.000 -0.032 0.000 1.214 367 F CB -0.434 38.492 39.000 -0.123 0.000 0.978 367 F HN 0.495 nan 8.300 nan 0.000 0.474 368 V N -2.002 117.984 119.914 0.119 0.000 2.828 368 V HA -0.241 3.873 4.120 -0.010 0.000 0.260 368 V C 1.803 177.860 176.094 -0.062 0.000 1.101 368 V CA 1.958 64.264 62.300 0.011 0.000 1.123 368 V CB -1.040 30.812 31.823 0.049 0.000 0.704 368 V HN 0.306 nan 8.190 nan 0.000 0.493 369 D N 1.086 121.457 120.400 -0.049 0.000 2.123 369 D HA -0.024 4.610 4.640 -0.010 0.000 0.196 369 D C 1.114 177.308 176.300 -0.177 0.000 0.992 369 D CA 0.936 54.868 54.000 -0.113 0.000 0.833 369 D CB -0.244 40.486 40.800 -0.117 0.000 0.954 369 D HN 0.462 nan 8.370 nan 0.000 0.455 370 L N 1.310 122.426 121.223 -0.179 0.000 2.483 370 L HA 0.025 4.359 4.340 -0.010 0.000 0.275 370 L C 1.327 178.098 176.870 -0.166 0.000 1.220 370 L CA -0.241 54.493 54.840 -0.177 0.000 0.833 370 L CB 0.176 42.082 42.059 -0.254 0.000 1.102 370 L HN 0.038 nan 8.230 nan 0.000 0.490 371 T N -0.764 113.725 114.554 -0.109 0.000 2.900 371 T HA 0.135 4.479 4.350 -0.010 0.000 0.307 371 T C 1.285 175.935 174.700 -0.084 0.000 1.065 371 T CA -0.556 61.496 62.100 -0.079 0.000 1.105 371 T CB 0.646 69.486 68.868 -0.048 0.000 0.979 371 T HN 0.492 nan 8.240 nan 0.000 0.544 372 L N 0.831 122.025 121.223 -0.048 0.000 2.127 372 L HA -0.139 4.195 4.340 -0.010 0.000 0.211 372 L C 2.882 179.745 176.870 -0.011 0.000 1.089 372 L CA 1.709 56.532 54.840 -0.030 0.000 0.757 372 L CB -0.753 41.305 42.059 -0.001 0.000 0.899 372 L HN 0.880 nan 8.230 nan 0.000 0.434 373 H N 0.382 119.395 119.070 -0.095 0.000 2.353 373 H HA -0.180 4.370 4.556 -0.010 0.000 0.300 373 H C 1.572 176.811 175.328 -0.149 0.000 1.090 373 H CA 1.920 57.902 56.048 -0.109 0.000 1.327 373 H CB 0.249 29.928 29.762 -0.138 0.000 1.383 373 H HN 0.355 nan 8.280 nan 0.000 0.508 374 D N 0.442 120.765 120.400 -0.128 0.000 2.144 374 D HA -0.123 4.511 4.640 -0.010 0.000 0.200 374 D C 2.367 178.595 176.300 -0.120 0.000 0.978 374 D CA 0.813 54.669 54.000 -0.239 0.000 0.833 374 D CB -0.202 40.519 40.800 -0.131 0.000 0.961 374 D HN 0.567 nan 8.370 nan 0.000 0.470 375 Q N 0.199 119.907 119.800 -0.154 0.000 2.049 375 Q HA -0.051 4.283 4.340 -0.010 0.000 0.198 375 Q C 2.445 178.505 176.000 0.100 0.000 0.971 375 Q CA 0.622 56.342 55.803 -0.138 0.000 0.833 375 Q CB -0.027 28.581 28.738 -0.218 0.000 0.896 375 Q HN 0.089 nan 8.270 nan 0.000 0.434 376 V N 0.674 120.600 119.914 0.020 0.000 2.252 376 V HA -0.342 3.772 4.120 -0.010 0.000 0.249 376 V C 2.208 178.308 176.094 0.010 0.000 1.056 376 V CA 2.477 64.788 62.300 0.019 0.000 1.022 376 V CB -0.684 31.113 31.823 -0.044 0.000 0.641 376 V HN 0.463 nan 8.190 nan 0.000 0.445 377 H N -0.389 118.568 119.070 -0.188 0.000 2.321 377 H HA -0.197 4.353 4.556 -0.011 0.000 0.295 377 H C 2.067 177.396 175.328 0.002 0.000 1.102 377 H CA 2.285 58.226 56.048 -0.179 0.000 1.266 377 H CB -0.218 29.316 29.762 -0.380 0.000 1.363 377 H HN 0.333 nan 8.280 nan 0.000 0.492 378 L N -0.440 120.852 121.223 0.115 0.000 2.046 378 L HA -0.173 4.161 4.340 -0.010 0.000 0.208 378 L C 2.561 179.535 176.870 0.173 0.000 1.077 378 L CA 1.100 56.050 54.840 0.183 0.000 0.747 378 L CB -0.419 41.845 42.059 0.342 0.000 0.896 378 L HN 0.350 nan 8.230 nan 0.000 0.432 379 L N -0.538 120.817 121.223 0.221 0.000 2.027 379 L HA -0.191 4.143 4.340 -0.010 0.000 0.206 379 L C 2.556 179.591 176.870 0.275 0.000 1.074 379 L CA 1.159 56.146 54.840 0.245 0.000 0.745 379 L CB -0.416 41.778 42.059 0.226 0.000 0.898 379 L HN 0.254 nan 8.230 nan 0.000 0.433 380 E N -0.649 119.647 120.200 0.160 0.000 2.114 380 E HA -0.293 4.051 4.350 -0.010 0.000 0.199 380 E C 2.271 179.045 176.600 0.289 0.000 1.008 380 E CA 1.844 58.357 56.400 0.187 0.000 0.810 380 E CB -0.207 29.482 29.700 -0.019 0.000 0.739 380 E HN 0.572 nan 8.360 nan 0.000 0.456 381 C N -0.138 119.183 119.300 0.035 0.000 2.466 381 C HA 0.025 4.479 4.460 -0.010 0.000 0.278 381 C C 2.608 177.699 174.990 0.169 0.000 1.288 381 C CA 0.859 59.890 59.018 0.020 0.000 1.722 381 C CB -0.511 27.156 27.740 -0.122 0.000 2.017 381 C HN 0.483 nan 8.230 nan 0.000 0.488 382 A N 0.373 123.295 122.820 0.169 0.000 2.303 382 A HA 0.092 4.406 4.320 -0.010 0.000 0.217 382 A C 1.873 179.498 177.584 0.069 0.000 1.205 382 A CA 0.130 52.229 52.037 0.104 0.000 0.875 382 A CB -0.610 18.476 19.000 0.143 0.000 0.910 382 A HN 0.848 nan 8.150 nan 0.000 0.501 383 W N -0.718 120.632 121.300 0.083 0.000 2.363 383 W HA -0.157 4.498 4.660 -0.009 0.000 0.296 383 W C 1.103 177.637 176.519 0.025 0.000 1.212 383 W CA 1.181 58.560 57.345 0.057 0.000 1.260 383 W CB -0.958 28.539 29.460 0.061 0.000 1.131 383 W HN 0.289 nan 8.180 nan 0.000 0.530 384 L N 1.693 122.358 121.223 -0.929 0.000 2.240 384 L HA 0.005 4.339 4.340 -0.010 0.000 0.211 384 L C 2.514 179.165 176.870 -0.366 0.000 1.106 384 L CA 1.794 56.125 54.840 -0.847 0.000 0.793 384 L CB -0.716 40.567 42.059 -1.293 0.000 0.927 384 L HN -0.068 nan 8.230 nan 0.000 0.446 385 E N -0.363 119.675 120.200 -0.270 0.000 2.047 385 E HA -0.214 4.130 4.350 -0.010 0.000 0.191 385 E C 2.235 178.793 176.600 -0.071 0.000 0.987 385 E CA 1.582 57.903 56.400 -0.132 0.000 0.799 385 E CB -0.190 29.466 29.700 -0.072 0.000 0.752 385 E HN 0.502 nan 8.360 nan 0.000 0.449 386 I N 1.162 121.697 120.570 -0.058 0.000 2.208 386 I HA -0.298 3.866 4.170 -0.010 0.000 0.245 386 I C 2.310 178.393 176.117 -0.058 0.000 1.097 386 I CA 1.057 62.315 61.300 -0.070 0.000 1.363 386 I CB -0.149 37.814 38.000 -0.062 0.000 1.051 386 I HN 0.119 nan 8.210 nan 0.000 0.413 387 L N -0.590 120.624 121.223 -0.015 0.000 2.072 387 L HA -0.196 4.138 4.340 -0.010 0.000 0.205 387 L C 2.622 179.493 176.870 0.001 0.000 1.079 387 L CA 1.359 56.213 54.840 0.023 0.000 0.752 387 L CB -0.436 41.678 42.059 0.092 0.000 0.906 387 L HN 0.270 nan 8.230 nan 0.000 0.436 388 M N -0.652 118.925 119.600 -0.039 0.000 2.159 388 M HA -0.254 4.220 4.480 -0.010 0.000 0.263 388 M C 2.326 178.623 176.300 -0.004 0.000 1.063 388 M CA 1.828 57.095 55.300 -0.055 0.000 1.110 388 M CB -0.239 32.304 32.600 -0.096 0.000 1.374 388 M HN 0.260 nan 8.290 nan 0.000 0.411 389 I N -0.138 120.473 120.570 0.070 0.000 2.500 389 I HA -0.090 4.074 4.170 -0.010 0.000 0.252 389 I C 2.236 178.589 176.117 0.393 0.000 1.142 389 I CA 0.908 62.352 61.300 0.240 0.000 1.451 389 I CB -0.287 37.864 38.000 0.252 0.000 1.093 389 I HN 0.242 nan 8.210 nan 0.000 0.430 390 G N 1.209 110.172 108.800 0.272 0.000 2.459 390 G HA2 -0.317 3.637 3.960 -0.010 0.000 0.217 390 G HA3 -0.317 3.637 3.960 -0.010 0.000 0.217 390 G C 1.553 176.534 174.900 0.135 0.000 1.183 390 G CA 1.003 46.283 45.100 0.300 0.000 0.776 390 G HN 0.368 nan 8.290 nan 0.000 0.552 391 L N 0.679 121.904 121.223 0.004 0.000 2.012 391 L HA -0.057 4.277 4.340 -0.010 0.000 0.210 391 L C 2.954 179.711 176.870 -0.188 0.000 1.073 391 L CA 1.546 56.287 54.840 -0.165 0.000 0.748 391 L CB -0.525 41.372 42.059 -0.269 0.000 0.891 391 L HN 0.097 nan 8.230 nan 0.000 0.431 392 V N -0.970 118.884 119.914 -0.100 0.000 2.427 392 V HA -0.296 3.818 4.120 -0.010 0.000 0.248 392 V C 2.138 178.236 176.094 0.008 0.000 1.051 392 V CA 1.911 64.133 62.300 -0.130 0.000 1.048 392 V CB -0.889 30.811 31.823 -0.206 0.000 0.666 392 V HN 0.737 nan 8.190 nan 0.000 0.456 393 W N 1.764 123.024 121.300 -0.067 0.000 2.333 393 W HA -0.223 4.431 4.660 -0.011 0.000 0.316 393 W C 2.557 178.919 176.519 -0.261 0.000 1.215 393 W CA 1.869 59.072 57.345 -0.238 0.000 1.278 393 W CB -0.253 28.655 29.460 -0.921 0.000 1.154 393 W HN 0.181 nan 8.180 nan 0.000 0.486 394 R N 0.217 120.500 120.500 -0.360 0.000 2.152 394 R HA -0.097 4.237 4.340 -0.010 0.000 0.232 394 R C 2.209 178.273 176.300 -0.393 0.000 1.117 394 R CA 1.665 57.502 56.100 -0.438 0.000 0.981 394 R CB -0.691 29.441 30.300 -0.280 0.000 0.870 394 R HN 0.040 nan 8.270 nan 0.000 0.451 395 S N 0.729 116.232 115.700 -0.329 0.000 2.527 395 S HA 0.058 4.522 4.470 -0.010 0.000 0.222 395 S C 1.747 176.240 174.600 -0.177 0.000 0.985 395 S CA 0.307 58.343 58.200 -0.273 0.000 0.921 395 S CB 0.023 63.044 63.200 -0.298 0.000 0.772 395 S HN 0.227 nan 8.310 nan 0.000 0.529 396 M N 1.012 120.463 119.600 -0.249 0.000 2.113 396 M HA -0.207 4.267 4.480 -0.010 0.000 0.255 396 M C 1.579 177.793 176.300 -0.144 0.000 1.073 396 M CA 1.607 56.785 55.300 -0.202 0.000 1.091 396 M CB -0.409 31.979 32.600 -0.354 0.000 1.309 396 M HN 0.117 nan 8.290 nan 0.000 0.407 397 E N -0.695 119.426 120.200 -0.132 0.000 2.445 397 E HA 0.026 4.370 4.350 -0.010 0.000 0.189 397 E C -0.779 175.729 176.600 -0.154 0.000 1.069 397 E CA 0.332 56.659 56.400 -0.121 0.000 0.871 397 E CB -0.185 29.416 29.700 -0.164 0.000 0.991 397 E HN 0.395 nan 8.360 nan 0.000 0.481 398 H N -0.628 118.353 119.070 -0.149 0.000 2.675 398 H HA 0.311 4.861 4.556 -0.010 0.000 0.258 398 H C -2.419 172.850 175.328 -0.099 0.000 1.271 398 H CA -2.658 53.322 56.048 -0.113 0.000 1.462 398 H CB 0.724 30.416 29.762 -0.118 0.000 1.467 398 H HN -0.045 nan 8.280 nan 0.000 0.501 399 P HA 0.207 nan 4.420 nan 0.000 0.276 399 P C 0.990 178.290 177.300 -0.000 0.000 1.253 399 P CA 0.332 63.418 63.100 -0.023 0.000 0.766 399 P CB 1.142 32.819 31.700 -0.038 0.000 0.845 400 G N 2.019 110.820 108.800 0.001 0.000 2.176 400 G HA2 -0.199 3.755 3.960 -0.010 0.000 0.232 400 G HA3 -0.199 3.755 3.960 -0.010 0.000 0.232 400 G C -0.077 174.863 174.900 0.068 0.000 0.986 400 G CA -0.286 44.833 45.100 0.032 0.000 0.643 400 G HN 0.541 nan 8.290 nan 0.000 0.522 401 K N -0.534 119.888 120.400 0.036 0.000 2.443 401 K HA 0.764 5.078 4.320 -0.010 0.000 0.251 401 K C -0.599 175.936 176.600 -0.109 0.000 0.972 401 K CA -0.946 55.365 56.287 0.040 0.000 0.833 401 K CB 2.168 34.701 32.500 0.055 0.000 1.317 401 K HN 0.067 nan 8.250 nan 0.000 0.441 402 L N 2.790 123.900 121.223 -0.188 0.000 2.298 402 L HA 0.393 4.727 4.340 -0.010 0.000 0.284 402 L C -0.474 176.154 176.870 -0.402 0.000 1.013 402 L CA -0.738 53.823 54.840 -0.465 0.000 0.824 402 L CB 1.215 42.746 42.059 -0.881 0.000 1.221 402 L HN 0.431 nan 8.230 nan 0.000 0.418 403 L N 3.414 124.372 121.223 -0.442 0.000 2.395 403 L HA 0.157 4.491 4.340 -0.010 0.000 0.268 403 L C 0.702 177.348 176.870 -0.373 0.000 1.223 403 L CA 0.012 54.627 54.840 -0.374 0.000 1.093 403 L CB -0.033 41.739 42.059 -0.480 0.000 1.349 403 L HN 0.519 nan 8.230 nan 0.000 0.427 404 F N 2.795 122.648 119.950 -0.162 0.000 2.161 404 F HA -0.026 4.495 4.527 -0.010 0.000 0.300 404 F C 1.441 177.171 175.800 -0.116 0.000 1.089 404 F CA 1.099 59.029 58.000 -0.116 0.000 1.282 404 F CB -0.142 38.814 39.000 -0.074 0.000 1.010 404 F HN 0.520 nan 8.300 nan 0.000 0.485 405 A N -1.965 120.867 122.820 0.020 0.000 2.608 405 A HA 0.508 4.821 4.320 -0.010 0.000 0.292 405 A C -2.151 175.314 177.584 -0.199 0.000 1.066 405 A CA -1.027 50.944 52.037 -0.110 0.000 0.676 405 A CB 0.369 19.347 19.000 -0.036 0.000 1.277 405 A HN -0.163 nan 8.150 nan 0.000 0.413 406 P HA -0.121 nan 4.420 nan 0.000 0.219 406 P C 0.697 177.940 177.300 -0.095 0.000 1.146 406 P CA 1.732 64.648 63.100 -0.307 0.000 0.808 406 P CB 0.073 31.469 31.700 -0.507 0.000 0.779 407 N N -1.066 117.629 118.700 -0.009 0.000 2.235 407 N HA 0.088 4.822 4.740 -0.010 0.000 0.209 407 N C -0.221 175.335 175.510 0.077 0.000 1.122 407 N CA -0.011 53.136 53.050 0.161 0.000 0.845 407 N CB -0.091 38.618 38.487 0.370 0.000 1.004 407 N HN 0.072 nan 8.380 nan 0.000 0.499 408 L N 0.829 122.054 121.223 0.005 0.000 2.514 408 L HA 0.471 4.805 4.340 -0.010 0.000 0.257 408 L C -1.836 175.055 176.870 0.035 0.000 1.101 408 L CA -0.763 54.064 54.840 -0.022 0.000 0.911 408 L CB 1.210 43.294 42.059 0.042 0.000 1.162 408 L HN 0.061 nan 8.230 nan 0.000 0.477 409 L N 4.727 125.950 121.223 -0.000 0.000 2.318 409 L HA 0.648 4.981 4.340 -0.010 0.000 0.277 409 L C -1.523 175.390 176.870 0.072 0.000 1.008 409 L CA -0.100 54.740 54.840 0.000 0.000 0.846 409 L CB 1.178 43.208 42.059 -0.048 0.000 1.220 409 L HN 0.427 nan 8.230 nan 0.000 0.423 410 L N 4.182 125.506 121.223 0.169 0.000 2.329 410 L HA 0.560 4.894 4.340 -0.010 0.000 0.279 410 L C -0.448 176.626 176.870 0.340 0.000 1.014 410 L CA -0.960 54.034 54.840 0.257 0.000 0.814 410 L CB 1.792 44.101 42.059 0.416 0.000 1.257 410 L HN 0.608 nan 8.230 nan 0.000 0.424 411 D N 1.304 121.838 120.400 0.224 0.000 2.529 411 D HA 0.178 4.812 4.640 -0.010 0.000 0.273 411 D C 0.871 177.196 176.300 0.042 0.000 1.197 411 D CA -0.780 53.352 54.000 0.219 0.000 1.070 411 D CB 0.705 41.564 40.800 0.099 0.000 1.134 411 D HN 0.541 nan 8.370 nan 0.000 0.590 412 R N -0.245 120.231 120.500 -0.039 0.000 2.119 412 R HA -0.025 4.309 4.340 -0.010 0.000 0.222 412 R C 0.794 176.824 176.300 -0.449 0.000 1.088 412 R CA 0.572 56.384 56.100 -0.480 0.000 0.984 412 R CB -0.579 29.653 30.300 -0.113 0.000 0.884 412 R HN 0.197 nan 8.270 nan 0.000 0.447 413 N N 1.351 119.920 118.700 -0.217 0.000 2.272 413 N HA -0.165 4.569 4.740 -0.010 0.000 0.185 413 N C 1.454 176.844 175.510 -0.200 0.000 1.014 413 N CA 1.319 54.269 53.050 -0.166 0.000 0.870 413 N CB -0.116 38.323 38.487 -0.079 0.000 0.975 413 N HN 0.498 nan 8.380 nan 0.000 0.433 414 Q N -0.472 119.182 119.800 -0.243 0.000 2.245 414 Q HA 0.082 4.416 4.340 -0.010 0.000 0.201 414 Q C 2.071 177.840 176.000 -0.385 0.000 0.955 414 Q CA 0.891 56.538 55.803 -0.259 0.000 0.870 414 Q CB -0.127 28.498 28.738 -0.189 0.000 0.945 414 Q HN 0.405 nan 8.270 nan 0.000 0.461 415 G N 1.279 109.707 108.800 -0.620 0.000 2.476 415 G HA2 -0.324 3.630 3.960 -0.010 0.000 0.218 415 G HA3 -0.324 3.630 3.960 -0.010 0.000 0.218 415 G C 1.234 175.938 174.900 -0.326 0.000 1.164 415 G CA 1.018 45.739 45.100 -0.632 0.000 0.768 415 G HN 0.163 nan 8.290 nan 0.000 0.560 416 K N 0.061 120.301 120.400 -0.267 0.000 2.148 416 K HA -0.203 4.111 4.320 -0.010 0.000 0.213 416 K C 2.420 178.950 176.600 -0.117 0.000 1.050 416 K CA 1.329 57.523 56.287 -0.156 0.000 0.932 416 K CB -1.260 31.168 32.500 -0.120 0.000 0.717 416 K HN 0.428 nan 8.250 nan 0.000 0.462 417 C N -0.379 118.839 119.300 -0.137 0.000 2.391 417 C HA -0.100 4.354 4.460 -0.010 0.000 0.276 417 C C 0.958 175.909 174.990 -0.065 0.000 1.217 417 C CA 0.296 59.255 59.018 -0.098 0.000 1.766 417 C CB -0.473 27.176 27.740 -0.152 0.000 2.046 417 C HN 0.110 nan 8.230 nan 0.000 0.475 418 V N 1.444 121.317 119.914 -0.069 0.000 2.350 418 V HA 0.209 4.323 4.120 -0.010 0.000 0.276 418 V C 0.087 176.202 176.094 0.035 0.000 1.028 418 V CA -0.357 61.943 62.300 0.000 0.000 0.860 418 V CB 0.972 32.817 31.823 0.037 0.000 0.990 418 V HN 0.383 nan 8.190 nan 0.000 0.453 419 E N 3.393 123.627 120.200 0.056 0.000 2.585 419 E HA 0.274 4.618 4.350 -0.010 0.000 0.252 419 E C 1.269 177.965 176.600 0.160 0.000 0.981 419 E CA 1.169 57.609 56.400 0.068 0.000 0.943 419 E CB 0.125 29.856 29.700 0.051 0.000 0.923 419 E HN 1.071 nan 8.360 nan 0.000 0.486 420 G N 3.807 112.642 108.800 0.058 0.000 2.179 420 G HA2 -0.301 3.653 3.960 -0.010 0.000 0.220 420 G HA3 -0.301 3.653 3.960 -0.010 0.000 0.220 420 G C 0.619 175.343 174.900 -0.293 0.000 0.990 420 G CA 0.393 45.494 45.100 0.001 0.000 0.646 420 G HN 0.590 nan 8.290 nan 0.000 0.517 421 M N 0.295 119.741 119.600 -0.257 0.000 2.394 421 M HA 0.458 4.932 4.480 -0.010 0.000 0.266 421 M C 2.289 178.520 176.300 -0.115 0.000 1.098 421 M CA 1.871 56.990 55.300 -0.301 0.000 1.149 421 M CB -0.068 32.458 32.600 -0.124 0.000 1.369 421 M HN 0.353 nan 8.290 nan 0.000 0.450 422 V N 0.451 120.299 119.914 -0.109 0.000 2.490 422 V HA -0.270 3.844 4.120 -0.010 0.000 0.250 422 V C 1.748 177.844 176.094 0.003 0.000 1.061 422 V CA 2.206 64.459 62.300 -0.080 0.000 1.064 422 V CB -0.360 31.399 31.823 -0.106 0.000 0.670 422 V HN 0.528 nan 8.190 nan 0.000 0.461 423 E N 0.196 120.382 120.200 -0.023 0.000 2.058 423 E HA -0.206 4.138 4.350 -0.010 0.000 0.194 423 E C 1.958 178.571 176.600 0.022 0.000 0.997 423 E CA 2.185 58.585 56.400 0.000 0.000 0.801 423 E CB -0.265 29.423 29.700 -0.020 0.000 0.746 423 E HN 0.662 nan 8.360 nan 0.000 0.450 424 I N -0.599 119.967 120.570 -0.007 0.000 2.277 424 I HA -0.161 4.003 4.170 -0.010 0.000 0.243 424 I C 1.922 178.079 176.117 0.066 0.000 1.094 424 I CA 0.458 61.754 61.300 -0.007 0.000 1.393 424 I CB -0.188 37.763 38.000 -0.081 0.000 1.078 424 I HN 0.052 nan 8.210 nan 0.000 0.417 425 F N 2.205 122.121 119.950 -0.057 0.000 2.063 425 F HA -0.373 4.148 4.527 -0.010 0.000 0.298 425 F C 2.226 178.006 175.800 -0.034 0.000 1.109 425 F CA 2.172 60.155 58.000 -0.028 0.000 1.212 425 F CB -0.253 38.733 39.000 -0.023 0.000 0.973 425 F HN 0.131 nan 8.300 nan 0.000 0.480 426 D N -0.344 120.195 120.400 0.232 0.000 2.149 426 D HA -0.221 4.413 4.640 -0.010 0.000 0.198 426 D C 2.345 178.686 176.300 0.067 0.000 0.990 426 D CA 1.526 55.604 54.000 0.129 0.000 0.839 426 D CB -0.332 40.521 40.800 0.089 0.000 0.948 426 D HN 0.335 nan 8.370 nan 0.000 0.460 427 M N -0.298 119.343 119.600 0.068 0.000 2.086 427 M HA -0.112 4.361 4.480 -0.010 0.000 0.261 427 M C 2.289 178.611 176.300 0.038 0.000 1.067 427 M CA 1.012 56.371 55.300 0.098 0.000 1.116 427 M CB -0.217 32.439 32.600 0.093 0.000 1.348 427 M HN 0.009 nan 8.290 nan 0.000 0.407 428 L N -0.026 121.159 121.223 -0.063 0.000 2.083 428 L HA -0.215 4.119 4.340 -0.010 0.000 0.209 428 L C 2.328 179.081 176.870 -0.196 0.000 1.083 428 L CA 1.060 55.799 54.840 -0.170 0.000 0.752 428 L CB -0.531 41.358 42.059 -0.284 0.000 0.899 428 L HN 0.324 nan 8.230 nan 0.000 0.433 429 L N -0.733 120.395 121.223 -0.158 0.000 2.005 429 L HA -0.174 4.160 4.340 -0.010 0.000 0.207 429 L C 2.914 179.723 176.870 -0.102 0.000 1.072 429 L CA 1.122 55.885 54.840 -0.130 0.000 0.744 429 L CB -0.826 41.203 42.059 -0.050 0.000 0.895 429 L HN 0.216 nan 8.230 nan 0.000 0.433 430 A N -0.050 122.732 122.820 -0.063 0.000 1.894 430 A HA -0.333 3.981 4.320 -0.010 0.000 0.220 430 A C 2.370 179.878 177.584 -0.127 0.000 1.237 430 A CA 2.985 54.978 52.037 -0.074 0.000 0.660 430 A CB -1.332 17.636 19.000 -0.053 0.000 0.835 430 A HN 0.443 nan 8.150 nan 0.000 0.461 431 T N -0.826 113.637 114.554 -0.152 0.000 2.746 431 T HA -0.124 4.220 4.350 -0.010 0.000 0.267 431 T C 2.267 176.690 174.700 -0.462 0.000 1.039 431 T CA 1.582 63.503 62.100 -0.298 0.000 1.142 431 T CB -0.384 68.301 68.868 -0.305 0.000 0.866 431 T HN 0.498 nan 8.240 nan 0.000 0.444 432 S N 0.622 116.114 115.700 -0.346 0.000 2.365 432 S HA -0.152 4.312 4.470 -0.010 0.000 0.225 432 S C 2.452 176.987 174.600 -0.109 0.000 1.039 432 S CA 1.522 59.574 58.200 -0.246 0.000 1.033 432 S CB -0.572 62.512 63.200 -0.193 0.000 0.887 432 S HN 0.434 nan 8.310 nan 0.000 0.447 433 S N 0.418 116.060 115.700 -0.096 0.000 2.374 433 S HA -0.160 4.304 4.470 -0.010 0.000 0.227 433 S C 1.911 176.510 174.600 -0.002 0.000 1.037 433 S CA 1.718 59.892 58.200 -0.045 0.000 1.024 433 S CB -0.344 62.826 63.200 -0.049 0.000 0.861 433 S HN 0.501 nan 8.310 nan 0.000 0.456 434 R N 0.300 120.790 120.500 -0.016 0.000 2.075 434 R HA -0.010 4.324 4.340 -0.010 0.000 0.232 434 R C 1.820 178.255 176.300 0.226 0.000 1.126 434 R CA 1.464 57.598 56.100 0.057 0.000 0.963 434 R CB -0.617 29.688 30.300 0.009 0.000 0.858 434 R HN 0.292 nan 8.270 nan 0.000 0.435 435 F N 0.940 120.903 119.950 0.021 0.000 2.126 435 F HA -0.110 4.410 4.527 -0.012 0.000 0.299 435 F C 2.420 178.236 175.800 0.026 0.000 1.096 435 F CA 1.525 59.556 58.000 0.052 0.000 1.255 435 F CB -0.825 38.223 39.000 0.081 0.000 0.997 435 F HN 0.134 nan 8.300 nan 0.000 0.479 436 R N 0.148 120.758 120.500 0.183 0.000 2.115 436 R HA -0.158 4.176 4.340 -0.010 0.000 0.226 436 R C 2.244 178.572 176.300 0.046 0.000 1.100 436 R CA 1.241 57.381 56.100 0.066 0.000 0.980 436 R CB -0.293 30.013 30.300 0.010 0.000 0.875 436 R HN 0.337 nan 8.270 nan 0.000 0.445 437 M N -0.317 119.316 119.600 0.055 0.000 2.288 437 M HA -0.031 4.443 4.480 -0.010 0.000 0.266 437 M C 1.403 177.728 176.300 0.042 0.000 1.072 437 M CA 1.421 56.742 55.300 0.035 0.000 1.132 437 M CB 0.236 32.853 32.600 0.027 0.000 1.386 437 M HN 0.125 nan 8.290 nan 0.000 0.432 438 M N 0.463 120.105 119.600 0.071 0.000 2.618 438 M HA 0.023 4.497 4.480 -0.010 0.000 0.240 438 M C 0.343 176.668 176.300 0.041 0.000 1.123 438 M CA 0.069 55.403 55.300 0.056 0.000 1.060 438 M CB -0.480 32.166 32.600 0.076 0.000 1.535 438 M HN 0.362 nan 8.290 nan 0.000 0.507 439 N N 2.025 120.751 118.700 0.044 0.000 2.707 439 N HA -0.189 4.545 4.740 -0.010 0.000 0.253 439 N C -0.646 174.893 175.510 0.049 0.000 0.998 439 N CA 0.215 53.286 53.050 0.035 0.000 0.751 439 N CB -1.053 37.445 38.487 0.018 0.000 0.920 439 N HN 0.349 nan 8.380 nan 0.000 0.539 440 L N 0.411 121.670 121.223 0.059 0.000 2.559 440 L HA 0.044 4.378 4.340 -0.010 0.000 0.282 440 L C 0.469 177.446 176.870 0.178 0.000 1.232 440 L CA 0.871 55.735 54.840 0.040 0.000 0.885 440 L CB 0.491 42.481 42.059 -0.115 0.000 1.131 440 L HN 0.196 nan 8.230 nan 0.000 0.498 441 Q N 3.325 123.185 119.800 0.100 0.000 2.266 441 Q HA 0.297 4.631 4.340 -0.010 0.000 0.261 441 Q C 1.016 177.031 176.000 0.025 0.000 0.985 441 Q CA 0.199 56.084 55.803 0.137 0.000 0.873 441 Q CB 1.565 30.334 28.738 0.052 0.000 1.306 441 Q HN 0.898 nan 8.270 nan 0.000 0.447 442 G N 1.900 110.777 108.800 0.129 0.000 2.505 442 G HA2 -0.334 3.620 3.960 -0.010 0.000 0.220 442 G HA3 -0.334 3.620 3.960 -0.010 0.000 0.220 442 G C 0.958 175.780 174.900 -0.130 0.000 1.145 442 G CA 1.221 46.262 45.100 -0.098 0.000 0.761 442 G HN 0.573 nan 8.290 nan 0.000 0.571 443 E N 0.318 120.490 120.200 -0.047 0.000 2.106 443 E HA 0.013 4.357 4.350 -0.010 0.000 0.192 443 E C 2.435 178.988 176.600 -0.078 0.000 0.984 443 E CA 1.066 57.440 56.400 -0.044 0.000 0.806 443 E CB -0.110 29.583 29.700 -0.013 0.000 0.750 443 E HN 0.603 nan 8.360 nan 0.000 0.458 444 E N -0.346 119.800 120.200 -0.090 0.000 2.152 444 E HA -0.129 4.215 4.350 -0.010 0.000 0.192 444 E C 1.626 178.132 176.600 -0.156 0.000 0.983 444 E CA 0.510 56.848 56.400 -0.103 0.000 0.818 444 E CB -0.120 29.526 29.700 -0.089 0.000 0.758 444 E HN 0.211 nan 8.360 nan 0.000 0.467 445 F N 1.751 121.430 119.950 -0.452 0.000 2.075 445 F HA -0.240 4.281 4.527 -0.011 0.000 0.297 445 F C 2.188 177.753 175.800 -0.392 0.000 1.113 445 F CA 1.603 59.247 58.000 -0.593 0.000 1.218 445 F CB -0.652 37.596 39.000 -1.253 0.000 0.984 445 F HN -0.084 nan 8.300 nan 0.000 0.472 446 V N -1.045 118.566 119.914 -0.506 0.000 2.332 446 V HA -0.329 3.785 4.120 -0.010 0.000 0.248 446 V C 2.444 178.372 176.094 -0.277 0.000 1.055 446 V CA 1.895 63.921 62.300 -0.457 0.000 1.038 446 V CB -2.125 29.593 31.823 -0.175 0.000 0.651 446 V HN 0.551 nan 8.190 nan 0.000 0.450 447 C N 0.211 119.401 119.300 -0.185 0.000 2.429 447 C HA -0.016 4.438 4.460 -0.010 0.000 0.277 447 C C 2.805 177.727 174.990 -0.113 0.000 1.262 447 C CA 1.223 60.176 59.018 -0.108 0.000 1.733 447 C CB -1.321 26.376 27.740 -0.071 0.000 2.010 447 C HN 0.610 nan 8.230 nan 0.000 0.483 448 L N 0.728 121.853 121.223 -0.163 0.000 2.079 448 L HA -0.202 4.132 4.340 -0.010 0.000 0.210 448 L C 2.648 179.440 176.870 -0.130 0.000 1.081 448 L CA 1.708 56.478 54.840 -0.115 0.000 0.752 448 L CB -0.662 41.333 42.059 -0.107 0.000 0.896 448 L HN 0.429 nan 8.230 nan 0.000 0.433 449 K N -0.008 120.218 120.400 -0.290 0.000 2.025 449 K HA -0.132 4.182 4.320 -0.010 0.000 0.207 449 K C 2.149 178.760 176.600 0.019 0.000 1.049 449 K CA 1.660 57.793 56.287 -0.257 0.000 0.933 449 K CB 0.056 32.193 32.500 -0.604 0.000 0.714 449 K HN 0.129 nan 8.250 nan 0.000 0.438 450 S N 0.844 116.587 115.700 0.072 0.000 2.423 450 S HA -0.073 4.391 4.470 -0.010 0.000 0.231 450 S C 1.808 176.444 174.600 0.059 0.000 1.014 450 S CA 0.998 59.268 58.200 0.116 0.000 0.965 450 S CB -0.207 63.013 63.200 0.034 0.000 0.785 450 S HN 0.275 nan 8.310 nan 0.000 0.495 451 I N 1.138 121.725 120.570 0.027 0.000 2.353 451 I HA -0.119 4.045 4.170 -0.010 0.000 0.248 451 I C 1.901 178.053 176.117 0.058 0.000 1.119 451 I CA 1.024 62.344 61.300 0.034 0.000 1.417 451 I CB -0.258 37.758 38.000 0.027 0.000 1.078 451 I HN 0.254 nan 8.210 nan 0.000 0.421 452 I N 0.045 120.653 120.570 0.064 0.000 2.252 452 I HA -0.280 3.884 4.170 -0.010 0.000 0.245 452 I C 2.457 178.638 176.117 0.108 0.000 1.102 452 I CA 1.056 62.404 61.300 0.078 0.000 1.385 452 I CB -0.276 37.757 38.000 0.056 0.000 1.064 452 I HN 0.239 nan 8.210 nan 0.000 0.414 453 L N 0.735 122.045 121.223 0.146 0.000 2.056 453 L HA -0.134 4.200 4.340 -0.010 0.000 0.207 453 L C 2.178 179.149 176.870 0.169 0.000 1.078 453 L CA 1.886 56.834 54.840 0.181 0.000 0.749 453 L CB -0.377 41.800 42.059 0.198 0.000 0.901 453 L HN 0.128 nan 8.230 nan 0.000 0.433 454 L N -0.586 120.707 121.223 0.117 0.000 2.240 454 L HA -0.047 4.287 4.340 -0.010 0.000 0.211 454 L C 2.122 178.982 176.870 -0.017 0.000 1.106 454 L CA 1.046 55.928 54.840 0.069 0.000 0.793 454 L CB -0.559 41.511 42.059 0.019 0.000 0.927 454 L HN 0.394 nan 8.230 nan 0.000 0.446 455 N N -0.436 118.266 118.700 0.005 0.000 2.336 455 N HA -0.092 4.642 4.740 -0.010 0.000 0.177 455 N C 1.871 177.371 175.510 -0.016 0.000 1.018 455 N CA 1.060 54.085 53.050 -0.041 0.000 0.878 455 N CB 0.206 38.734 38.487 0.069 0.000 0.997 455 N HN -0.022 nan 8.380 nan 0.000 0.433 456 S N -1.148 114.600 115.700 0.081 0.000 2.402 456 S HA 0.033 4.497 4.470 -0.010 0.000 0.229 456 S C 1.740 176.422 174.600 0.136 0.000 1.021 456 S CA 1.105 59.385 58.200 0.132 0.000 0.974 456 S CB -0.474 62.793 63.200 0.111 0.000 0.800 456 S HN 0.577 nan 8.310 nan 0.000 0.484 457 G N 0.330 109.202 108.800 0.120 0.000 2.777 457 G HA2 0.015 3.969 3.960 -0.010 0.000 0.211 457 G HA3 0.015 3.969 3.960 -0.010 0.000 0.211 457 G C 1.289 176.373 174.900 0.308 0.000 1.149 457 G CA 0.101 45.329 45.100 0.213 0.000 0.785 457 G HN 0.364 nan 8.290 nan 0.000 0.536 458 V N 0.397 120.272 119.914 -0.066 0.000 2.392 458 V HA -0.181 3.933 4.120 -0.010 0.000 0.249 458 V C 2.315 178.158 176.094 -0.418 0.000 1.059 458 V CA 1.589 63.615 62.300 -0.457 0.000 1.051 458 V CB -0.455 30.901 31.823 -0.778 0.000 0.658 458 V HN 0.546 nan 8.190 nan 0.000 0.455 459 Y N 0.677 121.030 120.300 0.088 0.000 2.509 459 Y HA 0.013 4.558 4.550 -0.008 0.000 0.293 459 Y C 1.941 177.939 175.900 0.163 0.000 1.133 459 Y CA 0.995 59.151 58.100 0.094 0.000 1.283 459 Y CB -0.838 37.674 38.460 0.087 0.000 1.001 459 Y HN 0.394 nan 8.280 nan 0.000 0.555 460 T N -1.411 113.371 114.554 0.380 0.000 3.218 460 T HA 0.278 4.622 4.350 -0.010 0.000 0.241 460 T C -0.262 174.596 174.700 0.263 0.000 0.929 460 T CA -0.244 62.063 62.100 0.345 0.000 0.979 460 T CB -0.981 68.123 68.868 0.393 0.000 1.129 460 T HN -0.170 nan 8.240 nan 0.000 0.559 466 L N 1.454 122.676 121.223 -0.003 0.000 2.189 466 L HA 0.513 4.847 4.340 -0.010 0.000 0.199 466 L C 2.708 179.581 176.870 0.004 0.000 1.074 466 L CA 2.383 57.224 54.840 0.001 0.000 0.783 466 L CB -1.690 40.366 42.059 -0.005 0.000 0.955 466 L HN 0.525 nan 8.230 nan 0.000 0.460 467 K N -0.070 120.327 120.400 -0.004 0.000 2.097 467 K HA -0.182 4.132 4.320 -0.010 0.000 0.206 467 K C 2.598 179.212 176.600 0.023 0.000 1.049 467 K CA 1.929 58.213 56.287 -0.004 0.000 0.933 467 K CB -0.903 31.584 32.500 -0.022 0.000 0.717 467 K HN 0.860 nan 8.250 nan 0.000 0.442 468 S N 0.809 116.527 115.700 0.031 0.000 2.393 468 S HA -0.210 4.254 4.470 -0.010 0.000 0.234 468 S C 1.829 176.503 174.600 0.123 0.000 1.064 468 S CA 2.070 60.322 58.200 0.087 0.000 1.088 468 S CB -0.447 62.786 63.200 0.055 0.000 0.939 468 S HN 0.499 nan 8.310 nan 0.000 0.448 469 L N 0.274 121.535 121.223 0.063 0.000 2.477 469 L HA 0.198 4.532 4.340 -0.010 0.000 0.220 469 L C 2.300 179.186 176.870 0.027 0.000 1.106 469 L CA 0.648 55.513 54.840 0.043 0.000 0.851 469 L CB 0.016 42.095 42.059 0.034 0.000 0.994 469 L HN 0.279 nan 8.230 nan 0.000 0.462 470 E N -0.580 119.636 120.200 0.027 0.000 2.447 470 E HA -0.096 4.248 4.350 -0.010 0.000 0.195 470 E C 1.384 178.002 176.600 0.029 0.000 1.028 470 E CA 0.055 56.468 56.400 0.021 0.000 0.876 470 E CB 0.482 30.186 29.700 0.007 0.000 0.885 470 E HN 0.415 nan 8.360 nan 0.000 0.500 471 E N 0.505 120.730 120.200 0.042 0.000 2.230 471 E HA -0.085 4.259 4.350 -0.010 0.000 0.192 471 E C 1.570 178.150 176.600 -0.032 0.000 0.987 471 E CA 0.459 56.900 56.400 0.068 0.000 0.841 471 E CB 0.200 30.005 29.700 0.174 0.000 0.783 471 E HN 0.202 nan 8.360 nan 0.000 0.481 472 K N 0.905 121.227 120.400 -0.130 0.000 1.984 472 K HA -0.115 4.199 4.320 -0.010 0.000 0.209 472 K C 1.849 178.333 176.600 -0.192 0.000 1.046 472 K CA 1.099 57.198 56.287 -0.313 0.000 0.934 472 K CB -0.045 32.343 32.500 -0.186 0.000 0.717 472 K HN -0.011 nan 8.250 nan 0.000 0.438 473 D N 0.122 120.515 120.400 -0.012 0.000 2.149 473 D HA -0.218 4.416 4.640 -0.010 0.000 0.194 473 D C 1.934 178.252 176.300 0.030 0.000 1.001 473 D CA 1.557 55.589 54.000 0.053 0.000 0.849 473 D CB -0.194 40.639 40.800 0.055 0.000 0.939 473 D HN 0.302 nan 8.370 nan 0.000 0.449 474 H N 0.443 119.469 119.070 -0.075 0.000 2.326 474 H HA 0.007 4.557 4.556 -0.009 0.000 0.301 474 H C 2.262 177.529 175.328 -0.102 0.000 1.081 474 H CA 1.244 57.249 56.048 -0.071 0.000 1.334 474 H CB -0.386 29.337 29.762 -0.065 0.000 1.385 474 H HN 0.087 nan 8.280 nan 0.000 0.504 475 I N -0.047 120.346 120.570 -0.294 0.000 2.286 475 I HA -0.304 3.860 4.170 -0.010 0.000 0.248 475 I C 2.181 178.104 176.117 -0.323 0.000 1.115 475 I CA 1.179 62.254 61.300 -0.375 0.000 1.392 475 I CB -0.320 37.420 38.000 -0.434 0.000 1.065 475 I HN 0.438 nan 8.210 nan 0.000 0.418 476 H N 0.841 119.809 119.070 -0.169 0.000 2.326 476 H HA -0.047 4.504 4.556 -0.007 0.000 0.301 476 H C 2.431 177.693 175.328 -0.110 0.000 1.081 476 H CA 1.247 57.221 56.048 -0.123 0.000 1.334 476 H CB -0.282 29.424 29.762 -0.093 0.000 1.385 476 H HN 0.258 nan 8.280 nan 0.000 0.504 477 R N 0.040 120.536 120.500 -0.007 0.000 2.103 477 R HA -0.109 4.225 4.340 -0.010 0.000 0.242 477 R C 2.467 178.707 176.300 -0.100 0.000 1.142 477 R CA 1.450 57.519 56.100 -0.052 0.000 0.960 477 R CB -0.384 29.882 30.300 -0.057 0.000 0.858 477 R HN 0.082 nan 8.270 nan 0.000 0.439 478 V N 1.195 120.990 119.914 -0.198 0.000 2.427 478 V HA -0.205 3.909 4.120 -0.010 0.000 0.248 478 V C 2.232 178.275 176.094 -0.085 0.000 1.051 478 V CA 1.551 63.750 62.300 -0.168 0.000 1.048 478 V CB -0.390 31.285 31.823 -0.247 0.000 0.666 478 V HN 0.297 nan 8.190 nan 0.000 0.456 479 L N -0.209 120.976 121.223 -0.063 0.000 2.201 479 L HA -0.160 4.174 4.340 -0.010 0.000 0.212 479 L C 2.258 179.129 176.870 0.002 0.000 1.105 479 L CA 1.247 56.080 54.840 -0.012 0.000 0.775 479 L CB -0.553 41.524 42.059 0.031 0.000 0.913 479 L HN 0.351 nan 8.230 nan 0.000 0.440 480 D N -0.082 120.317 120.400 -0.002 0.000 2.144 480 D HA -0.148 4.485 4.640 -0.010 0.000 0.200 480 D C 2.164 178.459 176.300 -0.009 0.000 0.978 480 D CA 0.912 54.911 54.000 -0.002 0.000 0.833 480 D CB 0.020 40.818 40.800 -0.004 0.000 0.961 480 D HN 0.207 nan 8.370 nan 0.000 0.470 481 K N 0.360 120.748 120.400 -0.021 0.000 2.057 481 K HA -0.047 4.267 4.320 -0.010 0.000 0.207 481 K C 2.264 178.857 176.600 -0.012 0.000 1.049 481 K CA 0.630 56.904 56.287 -0.021 0.000 0.931 481 K CB -0.123 32.358 32.500 -0.032 0.000 0.714 481 K HN 0.245 nan 8.250 nan 0.000 0.440 482 I N 0.914 121.476 120.570 -0.013 0.000 2.394 482 I HA -0.214 3.950 4.170 -0.010 0.000 0.251 482 I C 2.136 178.256 176.117 0.004 0.000 1.136 482 I CA 1.043 62.339 61.300 -0.007 0.000 1.425 482 I CB -0.543 37.450 38.000 -0.012 0.000 1.079 482 I HN 0.136 nan 8.210 nan 0.000 0.425 483 T N 0.341 114.900 114.554 0.009 0.000 2.674 483 T HA -0.176 4.168 4.350 -0.010 0.000 0.265 483 T C 1.499 176.214 174.700 0.024 0.000 1.039 483 T CA 1.650 63.761 62.100 0.018 0.000 1.150 483 T CB -0.332 68.547 68.868 0.018 0.000 0.864 483 T HN 0.302 nan 8.240 nan 0.000 0.427 484 D N 1.098 121.509 120.400 0.018 0.000 2.106 484 D HA -0.094 4.540 4.640 -0.010 0.000 0.191 484 D C 2.364 178.695 176.300 0.052 0.000 0.997 484 D CA 1.455 55.470 54.000 0.025 0.000 0.834 484 D CB -0.870 39.931 40.800 0.002 0.000 0.956 484 D HN 0.329 nan 8.370 nan 0.000 0.448 485 T N 1.296 115.872 114.554 0.038 0.000 2.720 485 T HA -0.125 4.219 4.350 -0.010 0.000 0.268 485 T C 2.226 176.970 174.700 0.074 0.000 1.037 485 T CA 0.597 62.735 62.100 0.064 0.000 1.144 485 T CB -0.388 68.498 68.868 0.030 0.000 0.864 485 T HN 0.125 nan 8.240 nan 0.000 0.444 486 L N 0.397 121.644 121.223 0.039 0.000 1.989 486 L HA -0.121 4.213 4.340 -0.010 0.000 0.211 486 L C 2.577 179.467 176.870 0.034 0.000 1.071 486 L CA 1.243 56.097 54.840 0.025 0.000 0.749 486 L CB -0.544 41.523 42.059 0.014 0.000 0.890 486 L HN 0.257 nan 8.230 nan 0.000 0.431 487 I N -0.736 119.865 120.570 0.052 0.000 2.226 487 I HA -0.319 3.845 4.170 -0.010 0.000 0.245 487 I C 2.540 178.693 176.117 0.061 0.000 1.100 487 I CA 1.699 63.030 61.300 0.052 0.000 1.374 487 I CB -1.218 36.819 38.000 0.063 0.000 1.057 487 I HN 0.410 nan 8.210 nan 0.000 0.413 488 H N 1.425 120.496 119.070 0.002 0.000 2.353 488 H HA -0.121 4.429 4.556 -0.011 0.000 0.300 488 H C 2.196 177.523 175.328 -0.001 0.000 1.090 488 H CA 1.606 57.655 56.048 0.001 0.000 1.327 488 H CB -0.259 29.502 29.762 -0.000 0.000 1.383 488 H HN 0.192 nan 8.280 nan 0.000 0.508 489 L N -0.413 120.758 121.223 -0.085 0.000 2.042 489 L HA -0.234 4.100 4.340 -0.010 0.000 0.210 489 L C 2.560 179.356 176.870 -0.123 0.000 1.076 489 L CA 1.820 56.583 54.840 -0.128 0.000 0.749 489 L CB -0.402 41.635 42.059 -0.036 0.000 0.893 489 L HN 0.409 nan 8.230 nan 0.000 0.432 490 M N -1.158 118.398 119.600 -0.072 0.000 2.394 490 M HA -0.081 4.393 4.480 -0.010 0.000 0.264 490 M C 2.402 178.661 176.300 -0.067 0.000 1.073 490 M CA 1.337 56.604 55.300 -0.055 0.000 1.111 490 M CB -0.462 32.121 32.600 -0.028 0.000 1.401 490 M HN 0.297 nan 8.290 nan 0.000 0.448 491 A N 0.666 123.433 122.820 -0.088 0.000 1.872 491 A HA -0.092 4.222 4.320 -0.010 0.000 0.214 491 A C 2.206 179.718 177.584 -0.119 0.000 1.187 491 A CA 1.267 53.256 52.037 -0.081 0.000 0.614 491 A CB -0.429 18.541 19.000 -0.050 0.000 0.826 491 A HN 0.324 nan 8.150 nan 0.000 0.442 492 K N -0.344 119.922 120.400 -0.224 0.000 2.103 492 K HA -0.114 4.200 4.320 -0.010 0.000 0.207 492 K C 1.907 178.442 176.600 -0.109 0.000 1.048 492 K CA 1.151 57.316 56.287 -0.203 0.000 0.930 492 K CB -0.237 32.085 32.500 -0.296 0.000 0.716 492 K HN 0.438 nan 8.250 nan 0.000 0.444 493 A N -0.017 122.748 122.820 -0.092 0.000 2.235 493 A HA 0.126 4.440 4.320 -0.010 0.000 0.208 493 A C 1.137 178.695 177.584 -0.042 0.000 1.172 493 A CA 0.969 52.973 52.037 -0.055 0.000 0.786 493 A CB -0.183 18.789 19.000 -0.046 0.000 0.804 493 A HN 0.438 nan 8.150 nan 0.000 0.479 494 G N -1.433 107.340 108.800 -0.045 0.000 2.171 494 G HA2 -0.153 3.801 3.960 -0.010 0.000 0.238 494 G HA3 -0.153 3.801 3.960 -0.010 0.000 0.238 494 G C -0.238 174.643 174.900 -0.031 0.000 1.039 494 G CA 0.113 45.193 45.100 -0.033 0.000 0.759 494 G HN 0.323 nan 8.290 nan 0.000 0.501 495 L N 1.713 122.914 121.223 -0.036 0.000 2.371 495 L HA 0.571 4.905 4.340 -0.010 0.000 0.272 495 L C 1.665 178.512 176.870 -0.038 0.000 1.124 495 L CA 0.524 55.342 54.840 -0.038 0.000 0.816 495 L CB 0.959 42.993 42.059 -0.041 0.000 1.129 495 L HN 0.468 nan 8.230 nan 0.000 0.448 496 T N 0.013 114.542 114.554 -0.042 0.000 2.795 496 T HA 0.053 4.397 4.350 -0.010 0.000 0.314 496 T C 1.350 176.017 174.700 -0.055 0.000 1.069 496 T CA -0.370 61.705 62.100 -0.041 0.000 1.071 496 T CB 0.405 69.248 68.868 -0.041 0.000 0.988 496 T HN 0.548 nan 8.240 nan 0.000 0.543 497 L N 0.486 121.687 121.223 -0.036 0.000 2.083 497 L HA -0.115 4.219 4.340 -0.010 0.000 0.209 497 L C 2.984 179.799 176.870 -0.092 0.000 1.083 497 L CA 1.918 56.749 54.840 -0.014 0.000 0.752 497 L CB -0.620 41.457 42.059 0.031 0.000 0.899 497 L HN 0.967 nan 8.230 nan 0.000 0.433 498 Q N -0.483 119.215 119.800 -0.170 0.000 2.124 498 Q HA -0.273 4.061 4.340 -0.010 0.000 0.202 498 Q C 2.089 177.769 176.000 -0.533 0.000 0.977 498 Q CA 1.711 57.236 55.803 -0.464 0.000 0.850 498 Q CB 0.046 28.669 28.738 -0.192 0.000 0.901 498 Q HN 0.569 nan 8.270 nan 0.000 0.429 499 Q N -0.415 119.234 119.800 -0.251 0.000 2.230 499 Q HA -0.166 4.168 4.340 -0.010 0.000 0.202 499 Q C 2.019 177.932 176.000 -0.144 0.000 0.963 499 Q CA 1.097 56.797 55.803 -0.172 0.000 0.866 499 Q CB 0.156 28.837 28.738 -0.094 0.000 0.931 499 Q HN 0.474 nan 8.270 nan 0.000 0.452 500 Q N -0.280 119.443 119.800 -0.129 0.000 2.020 500 Q HA -0.196 4.138 4.340 -0.010 0.000 0.202 500 Q C 2.125 178.119 176.000 -0.009 0.000 0.982 500 Q CA 1.650 57.424 55.803 -0.048 0.000 0.838 500 Q CB -0.208 28.529 28.738 -0.001 0.000 0.899 500 Q HN 0.696 nan 8.270 nan 0.000 0.423 501 H N -0.421 118.651 119.070 0.005 0.000 2.423 501 H HA -0.023 4.530 4.556 -0.005 0.000 0.297 501 H C 1.576 176.908 175.328 0.007 0.000 1.075 501 H CA 0.971 57.023 56.048 0.006 0.000 1.342 501 H CB 0.009 29.774 29.762 0.006 0.000 1.395 501 H HN 0.322 nan 8.280 nan 0.000 0.530 502 Q N 0.794 120.553 119.800 -0.069 0.000 2.046 502 Q HA -0.074 4.260 4.340 -0.010 0.000 0.200 502 Q C 2.612 178.617 176.000 0.009 0.000 0.975 502 Q CA 0.991 56.788 55.803 -0.009 0.000 0.836 502 Q CB 0.045 28.732 28.738 -0.084 0.000 0.896 502 Q HN 0.408 nan 8.270 nan 0.000 0.428 503 R N 0.601 121.094 120.500 -0.012 0.000 2.073 503 R HA -0.175 4.159 4.340 -0.010 0.000 0.234 503 R C 2.319 178.632 176.300 0.022 0.000 1.134 503 R CA 1.106 57.208 56.100 0.003 0.000 0.952 503 R CB -0.340 29.953 30.300 -0.011 0.000 0.850 503 R HN 0.207 nan 8.270 nan 0.000 0.433 504 L N 0.847 122.089 121.223 0.031 0.000 2.013 504 L HA -0.176 4.158 4.340 -0.010 0.000 0.212 504 L C 2.220 179.120 176.870 0.050 0.000 1.073 504 L CA 2.365 57.230 54.840 0.042 0.000 0.753 504 L CB -0.779 41.315 42.059 0.058 0.000 0.890 504 L HN 0.272 nan 8.230 nan 0.000 0.432 505 A N -1.387 121.470 122.820 0.062 0.000 1.933 505 A HA -0.239 4.075 4.320 -0.010 0.000 0.218 505 A C 2.194 179.811 177.584 0.054 0.000 1.175 505 A CA 1.758 53.831 52.037 0.059 0.000 0.628 505 A CB -0.523 18.518 19.000 0.068 0.000 0.814 505 A HN 0.672 nan 8.150 nan 0.000 0.444 506 Q N -0.434 119.396 119.800 0.050 0.000 2.083 506 Q HA 0.012 4.346 4.340 -0.010 0.000 0.198 506 Q C 2.010 178.054 176.000 0.073 0.000 0.969 506 Q CA 1.306 57.141 55.803 0.055 0.000 0.838 506 Q CB -0.275 28.491 28.738 0.046 0.000 0.900 506 Q HN 0.681 nan 8.270 nan 0.000 0.436 507 L N 0.114 121.375 121.223 0.063 0.000 2.093 507 L HA -0.170 4.164 4.340 -0.010 0.000 0.208 507 L C 2.150 179.075 176.870 0.092 0.000 1.085 507 L CA 0.865 55.748 54.840 0.073 0.000 0.755 507 L CB -0.406 41.666 42.059 0.022 0.000 0.904 507 L HN 0.264 nan 8.230 nan 0.000 0.435 508 L N -0.579 120.687 121.223 0.072 0.000 2.141 508 L HA -0.190 4.144 4.340 -0.010 0.000 0.209 508 L C 2.445 179.366 176.870 0.085 0.000 1.094 508 L CA 0.990 55.876 54.840 0.076 0.000 0.763 508 L CB -0.399 41.697 42.059 0.062 0.000 0.908 508 L HN 0.297 nan 8.230 nan 0.000 0.437 509 L N -0.382 120.888 121.223 0.080 0.000 2.217 509 L HA -0.162 4.172 4.340 -0.010 0.000 0.211 509 L C 2.425 179.356 176.870 0.102 0.000 1.107 509 L CA 0.960 55.846 54.840 0.075 0.000 0.783 509 L CB -0.244 41.848 42.059 0.055 0.000 0.919 509 L HN 0.227 nan 8.230 nan 0.000 0.442 510 I N -0.213 120.436 120.570 0.132 0.000 2.454 510 I HA -0.299 3.865 4.170 -0.010 0.000 0.254 510 I C 2.250 178.485 176.117 0.197 0.000 1.156 510 I CA 1.090 62.501 61.300 0.185 0.000 1.433 510 I CB -0.162 38.002 38.000 0.275 0.000 1.082 510 I HN 0.269 nan 8.210 nan 0.000 0.432 511 L N -0.323 120.995 121.223 0.159 0.000 2.265 511 L HA -0.181 4.153 4.340 -0.010 0.000 0.215 511 L C 2.624 179.561 176.870 0.113 0.000 1.117 511 L CA 1.053 55.972 54.840 0.132 0.000 0.782 511 L CB -0.575 41.551 42.059 0.112 0.000 0.914 511 L HN 0.263 nan 8.230 nan 0.000 0.441 512 S N -0.811 114.959 115.700 0.117 0.000 2.387 512 S HA -0.218 4.246 4.470 -0.010 0.000 0.226 512 S C 1.999 176.670 174.600 0.119 0.000 1.026 512 S CA 1.099 59.359 58.200 0.100 0.000 0.972 512 S CB -0.112 63.138 63.200 0.082 0.000 0.814 512 S HN 0.610 nan 8.310 nan 0.000 0.477 513 H N 0.517 119.615 119.070 0.046 0.000 2.403 513 H HA 0.246 4.795 4.556 -0.011 0.000 0.298 513 H C 1.777 177.141 175.328 0.060 0.000 1.059 513 H CA 1.577 57.649 56.048 0.040 0.000 1.363 513 H CB -0.330 29.436 29.762 0.006 0.000 1.410 513 H HN 0.406 nan 8.280 nan 0.000 0.528 514 I N 0.098 120.655 120.570 -0.020 0.000 2.335 514 I HA -0.230 3.934 4.170 -0.010 0.000 0.251 514 I C 2.537 178.602 176.117 -0.088 0.000 1.129 514 I CA 1.297 62.546 61.300 -0.084 0.000 1.402 514 I CB -0.161 37.850 38.000 0.020 0.000 1.069 514 I HN 0.194 nan 8.210 nan 0.000 0.424 515 R N 0.198 120.686 120.500 -0.020 0.000 2.092 515 R HA -0.222 4.112 4.340 -0.010 0.000 0.231 515 R C 2.346 178.629 176.300 -0.029 0.000 1.119 515 R CA 1.630 57.724 56.100 -0.010 0.000 0.970 515 R CB -0.546 29.780 30.300 0.043 0.000 0.864 515 R HN 0.413 nan 8.270 nan 0.000 0.440 516 H N -0.381 118.615 119.070 -0.122 0.000 2.353 516 H HA -0.033 4.518 4.556 -0.009 0.000 0.300 516 H C 1.762 176.988 175.328 -0.171 0.000 1.090 516 H CA 2.465 58.437 56.048 -0.127 0.000 1.327 516 H CB -0.018 29.674 29.762 -0.117 0.000 1.383 516 H HN 0.183 nan 8.280 nan 0.000 0.508 517 M N -0.830 118.633 119.600 -0.228 0.000 2.159 517 M HA -0.171 4.303 4.480 -0.010 0.000 0.263 517 M C 2.635 178.802 176.300 -0.222 0.000 1.063 517 M CA 1.634 56.785 55.300 -0.248 0.000 1.110 517 M CB -0.164 32.283 32.600 -0.254 0.000 1.374 517 M HN 0.388 nan 8.290 nan 0.000 0.411 518 S N 0.764 116.337 115.700 -0.212 0.000 2.368 518 S HA -0.140 4.324 4.470 -0.010 0.000 0.224 518 S C 1.653 176.106 174.600 -0.244 0.000 1.029 518 S CA 1.460 59.511 58.200 -0.249 0.000 0.988 518 S CB -0.310 62.744 63.200 -0.243 0.000 0.838 518 S HN 0.432 nan 8.310 nan 0.000 0.462 519 N N 1.647 120.226 118.700 -0.201 0.000 2.120 519 N HA -0.035 4.699 4.740 -0.010 0.000 0.188 519 N C 1.727 177.130 175.510 -0.179 0.000 1.024 519 N CA 1.104 54.052 53.050 -0.170 0.000 0.852 519 N CB -0.314 38.084 38.487 -0.148 0.000 1.003 519 N HN 0.418 nan 8.380 nan 0.000 0.424 520 K N 0.408 120.664 120.400 -0.240 0.000 2.025 520 K HA 0.030 4.344 4.320 -0.010 0.000 0.207 520 K C 2.065 178.622 176.600 -0.072 0.000 1.049 520 K CA 0.967 57.149 56.287 -0.175 0.000 0.933 520 K CB -0.844 31.513 32.500 -0.238 0.000 0.714 520 K HN 0.235 nan 8.250 nan 0.000 0.438 521 G N 1.119 109.864 108.800 -0.092 0.000 2.408 521 G HA2 -0.261 3.693 3.960 -0.010 0.000 0.217 521 G HA3 -0.261 3.693 3.960 -0.010 0.000 0.217 521 G C 1.634 176.539 174.900 0.008 0.000 1.150 521 G CA 0.829 45.923 45.100 -0.011 0.000 0.776 521 G HN 0.168 nan 8.290 nan 0.000 0.542 522 M N 0.568 120.107 119.600 -0.102 0.000 2.065 522 M HA -0.017 4.457 4.480 -0.010 0.000 0.259 522 M C 2.425 178.736 176.300 0.018 0.000 1.069 522 M CA 1.357 56.601 55.300 -0.093 0.000 1.110 522 M CB -0.231 32.225 32.600 -0.239 0.000 1.328 522 M HN 0.105 nan 8.290 nan 0.000 0.405 523 E N -0.910 119.296 120.200 0.010 0.000 2.085 523 E HA -0.272 4.072 4.350 -0.010 0.000 0.194 523 E C 2.137 178.827 176.600 0.149 0.000 0.994 523 E CA 1.524 57.969 56.400 0.075 0.000 0.801 523 E CB -0.886 28.839 29.700 0.042 0.000 0.743 523 E HN 0.715 nan 8.360 nan 0.000 0.453 524 H N 0.390 119.481 119.070 0.035 0.000 2.293 524 H HA -0.122 4.428 4.556 -0.010 0.000 0.300 524 H C 2.085 177.450 175.328 0.063 0.000 1.082 524 H CA 1.065 57.137 56.048 0.039 0.000 1.308 524 H CB 0.131 29.902 29.762 0.015 0.000 1.375 524 H HN 0.034 nan 8.280 nan 0.000 0.495 525 L N 0.617 121.810 121.223 -0.050 0.000 2.043 525 L HA -0.240 4.094 4.340 -0.010 0.000 0.212 525 L C 2.510 179.378 176.870 -0.003 0.000 1.075 525 L CA 1.658 56.463 54.840 -0.058 0.000 0.752 525 L CB -1.577 40.543 42.059 0.101 0.000 0.891 525 L HN 0.377 nan 8.230 nan 0.000 0.432 526 Y N -0.380 119.891 120.300 -0.048 0.000 2.181 526 Y HA -0.288 4.256 4.550 -0.009 0.000 0.288 526 Y C 2.666 178.538 175.900 -0.046 0.000 1.146 526 Y CA 1.725 59.811 58.100 -0.024 0.000 1.164 526 Y CB 0.114 38.577 38.460 0.005 0.000 0.982 526 Y HN 0.168 nan 8.280 nan 0.000 0.515 527 S N 0.301 115.988 115.700 -0.023 0.000 2.354 527 S HA -0.268 4.195 4.470 -0.010 0.000 0.219 527 S C 1.918 176.419 174.600 -0.165 0.000 1.035 527 S CA 1.665 59.806 58.200 -0.098 0.000 1.037 527 S CB -0.456 62.719 63.200 -0.041 0.000 0.956 527 S HN 0.409 nan 8.310 nan 0.000 0.428 528 M N 1.587 121.062 119.600 -0.208 0.000 2.124 528 M HA -0.192 4.282 4.480 -0.010 0.000 0.253 528 M C 2.136 178.348 176.300 -0.146 0.000 1.077 528 M CA 1.650 56.839 55.300 -0.185 0.000 1.085 528 M CB -1.369 31.095 32.600 -0.228 0.000 1.320 528 M HN 0.261 nan 8.290 nan 0.000 0.404 529 K N -0.090 120.214 120.400 -0.161 0.000 2.002 529 K HA -0.118 4.196 4.320 -0.010 0.000 0.209 529 K C 2.059 178.540 176.600 -0.200 0.000 1.048 529 K CA 1.686 57.878 56.287 -0.159 0.000 0.930 529 K CB -0.344 32.060 32.500 -0.160 0.000 0.714 529 K HN 0.420 nan 8.250 nan 0.000 0.438 530 C N 1.288 120.401 119.300 -0.310 0.000 2.422 530 C HA 0.020 4.474 4.460 -0.010 0.000 0.286 530 C C 1.991 176.887 174.990 -0.157 0.000 1.412 530 C CA 0.568 59.420 59.018 -0.277 0.000 1.786 530 C CB -0.574 26.936 27.740 -0.383 0.000 1.835 530 C HN 0.401 nan 8.230 nan 0.000 0.533 531 K N 0.429 120.750 120.400 -0.132 0.000 2.387 531 K HA 0.097 4.411 4.320 -0.010 0.000 0.198 531 K C 0.140 176.698 176.600 -0.069 0.000 1.022 531 K CA -0.010 56.226 56.287 -0.085 0.000 1.128 531 K CB -0.096 32.361 32.500 -0.071 0.000 0.853 531 K HN 0.352 nan 8.250 nan 0.000 0.523 532 N N 0.047 118.701 118.700 -0.076 0.000 2.725 532 N HA -0.171 4.563 4.740 -0.010 0.000 0.249 532 N C 0.521 176.004 175.510 -0.044 0.000 1.103 532 N CA 0.422 53.438 53.050 -0.056 0.000 0.707 532 N CB -1.554 36.907 38.487 -0.044 0.000 1.043 532 N HN -0.017 nan 8.380 nan 0.000 0.553 533 V N -1.406 118.477 119.914 -0.052 0.000 2.453 533 V HA 0.042 4.156 4.120 -0.010 0.000 0.247 533 V C 1.008 177.085 176.094 -0.029 0.000 1.048 533 V CA 1.597 63.873 62.300 -0.039 0.000 1.049 533 V CB 0.277 32.070 31.823 -0.050 0.000 0.672 533 V HN 0.323 nan 8.190 nan 0.000 0.457 534 V N 0.343 120.236 119.914 -0.034 0.000 2.851 534 V HA 0.537 4.651 4.120 -0.010 0.000 0.307 534 V C -2.791 173.290 176.094 -0.022 0.000 1.129 534 V CA -1.827 60.460 62.300 -0.021 0.000 0.932 534 V CB 2.534 34.346 31.823 -0.019 0.000 1.024 534 V HN 0.240 nan 8.190 nan 0.000 0.426 535 P HA 0.507 nan 4.420 nan 0.000 0.279 535 P C -1.404 175.888 177.300 -0.012 0.000 1.239 535 P CA -0.398 62.694 63.100 -0.014 0.000 0.789 535 P CB 0.779 32.474 31.700 -0.009 0.000 0.933 536 L N 1.820 123.034 121.223 -0.015 0.000 2.329 536 L HA 0.367 4.701 4.340 -0.010 0.000 0.279 536 L C 0.596 177.453 176.870 -0.021 0.000 1.014 536 L CA -0.378 54.453 54.840 -0.015 0.000 0.814 536 L CB 1.283 43.334 42.059 -0.014 0.000 1.257 536 L HN 0.472 nan 8.230 nan 0.000 0.424 537 S N 0.890 116.575 115.700 -0.025 0.000 2.560 537 S HA 0.046 4.510 4.470 -0.010 0.000 0.284 537 S C 0.707 175.280 174.600 -0.046 0.000 1.327 537 S CA -0.411 57.770 58.200 -0.032 0.000 1.055 537 S CB 0.465 63.644 63.200 -0.035 0.000 0.868 537 S HN 0.598 nan 8.310 nan 0.000 0.506 538 D N 1.263 121.640 120.400 -0.039 0.000 2.190 538 D HA -0.110 4.523 4.640 -0.010 0.000 0.200 538 D C 1.643 177.905 176.300 -0.063 0.000 0.992 538 D CA 1.026 55.002 54.000 -0.040 0.000 0.854 538 D CB -0.368 40.415 40.800 -0.029 0.000 0.936 538 D HN 0.503 nan 8.370 nan 0.000 0.462 539 L N 0.354 121.529 121.223 -0.080 0.000 1.994 539 L HA -0.092 4.242 4.340 -0.010 0.000 0.208 539 L C 2.155 178.906 176.870 -0.199 0.000 1.071 539 L CA 1.460 56.227 54.840 -0.123 0.000 0.745 539 L CB -0.759 41.231 42.059 -0.115 0.000 0.892 539 L HN 0.043 nan 8.230 nan 0.000 0.431 540 L N -1.524 119.582 121.223 -0.196 0.000 2.046 540 L HA -0.240 4.094 4.340 -0.010 0.000 0.208 540 L C 2.448 179.211 176.870 -0.179 0.000 1.077 540 L CA 0.707 55.387 54.840 -0.268 0.000 0.747 540 L CB -0.437 41.534 42.059 -0.147 0.000 0.896 540 L HN 0.303 nan 8.230 nan 0.000 0.432 541 L N -0.100 121.070 121.223 -0.088 0.000 2.013 541 L HA -0.291 4.043 4.340 -0.010 0.000 0.212 541 L C 2.474 179.328 176.870 -0.027 0.000 1.073 541 L CA 1.839 56.661 54.840 -0.030 0.000 0.753 541 L CB -0.912 41.136 42.059 -0.018 0.000 0.890 541 L HN 0.293 nan 8.230 nan 0.000 0.432 542 E N -1.723 118.438 120.200 -0.065 0.000 2.077 542 E HA -0.228 4.116 4.350 -0.010 0.000 0.193 542 E C 2.198 178.761 176.600 -0.061 0.000 0.989 542 E CA 1.087 57.457 56.400 -0.050 0.000 0.800 542 E CB -0.068 29.594 29.700 -0.063 0.000 0.746 542 E HN 0.297 nan 8.360 nan 0.000 0.452 543 M N 0.104 119.582 119.600 -0.203 0.000 2.108 543 M HA -0.159 4.315 4.480 -0.010 0.000 0.261 543 M C 2.331 178.687 176.300 0.094 0.000 1.066 543 M CA 1.181 56.303 55.300 -0.296 0.000 1.107 543 M CB -0.869 31.003 32.600 -1.214 0.000 1.356 543 M HN 0.157 nan 8.290 nan 0.000 0.406 544 L N 0.737 122.007 121.223 0.080 0.000 2.027 544 L HA -0.151 4.183 4.340 -0.010 0.000 0.206 544 L C 1.612 178.605 176.870 0.205 0.000 1.074 544 L CA 1.905 56.879 54.840 0.224 0.000 0.745 544 L CB -0.950 41.231 42.059 0.204 0.000 0.898 544 L HN 0.228 nan 8.230 nan 0.000 0.433 545 D N -0.676 119.812 120.400 0.147 0.000 2.309 545 D HA -0.118 4.516 4.640 -0.010 0.000 0.212 545 D C 2.198 178.567 176.300 0.116 0.000 0.968 545 D CA 1.007 55.080 54.000 0.123 0.000 0.882 545 D CB -0.100 40.753 40.800 0.089 0.000 0.918 545 D HN 0.410 nan 8.370 nan 0.000 0.503 546 A N 0.265 123.182 122.820 0.162 0.000 1.908 546 A HA -0.207 4.107 4.320 -0.010 0.000 0.218 546 A C 1.541 179.162 177.584 0.061 0.000 1.181 546 A CA 1.209 53.319 52.037 0.123 0.000 0.627 546 A CB -0.676 18.432 19.000 0.180 0.000 0.818 546 A HN 0.429 nan 8.150 nan 0.000 0.445 547 H N -0.194 118.905 119.070 0.048 0.000 2.555 547 H HA 0.108 4.658 4.556 -0.011 0.000 0.283 547 H C -0.308 174.986 175.328 -0.057 0.000 1.037 547 H CA -0.043 56.009 56.048 0.008 0.000 1.169 547 H CB -0.158 29.615 29.762 0.018 0.000 1.375 547 H HN 0.522 nan 8.280 nan 0.000 0.582 548 R N 1.386 121.904 120.500 0.031 0.000 1.830 548 R HA -0.174 4.160 4.340 -0.010 0.000 0.199 548 R C -0.298 175.932 176.300 -0.116 0.000 0.627 548 R CA 0.087 56.163 56.100 -0.040 0.000 0.432 548 R CB -1.168 29.129 30.300 -0.006 0.000 1.536 548 R HN 0.156 nan 8.270 nan 0.000 0.561 549 L N -0.051 120.986 121.223 -0.311 0.000 2.448 549 L HA 0.636 4.970 4.340 -0.010 0.000 0.258 549 L C 1.425 178.027 176.870 -0.446 0.000 1.104 549 L CA -0.031 54.563 54.840 -0.409 0.000 0.800 549 L CB -0.408 41.298 42.059 -0.588 0.000 1.241 549 L HN 0.708 nan 8.230 nan 0.000 0.472 550 H N 0.000 118.953 119.070 -0.195 0.000 2.539 550 H HA 0.000 4.550 4.556 -0.010 0.000 0.296 550 H CA 0.000 56.094 56.048 0.076 0.000 1.023 550 H CB 0.000 29.791 29.762 0.048 0.000 1.292 550 H HN 0.000 nan 8.280 nan 0.000 0.496