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 2ouz_1_A 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 SGVYTFLSST LKSLEEKDHI HRVLDKITDT LIHLMAKAGL TLQQQHQRLA DATA SEQUENCE QLLLILSHIR HMSNKGMEHL YSMKCKNVVP LYDLLLEMLD AHRLHA 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 54.854 54.840 0.024 0.000 0.813 306 L CB 0.000 42.071 42.059 0.020 0.000 0.961 307 A N 1.396 124.240 122.820 0.041 0.000 1.929 307 A HA 0.169 4.490 4.320 0.002 0.000 0.216 307 A C 1.813 179.393 177.584 -0.006 0.000 1.176 307 A CA 1.779 53.825 52.037 0.015 0.000 0.628 307 A CB -0.147 18.866 19.000 0.023 0.000 0.816 307 A HN 1.234 nan 8.150 nan 0.000 0.444 308 L N 0.573 121.801 121.223 0.008 0.000 2.465 308 L HA -0.083 4.258 4.340 0.002 0.000 0.224 308 L C 2.600 179.466 176.870 -0.007 0.000 1.145 308 L CA 1.192 56.026 54.840 -0.010 0.000 0.834 308 L CB -0.233 41.831 42.059 0.008 0.000 0.944 308 L HN 0.613 nan 8.230 nan 0.000 0.451 309 S N -1.040 114.658 115.700 -0.002 0.000 2.501 309 S HA 0.053 4.525 4.470 0.002 0.000 0.220 309 S C 0.878 175.468 174.600 -0.017 0.000 0.997 309 S CA -0.365 57.831 58.200 -0.007 0.000 0.919 309 S CB -0.100 63.100 63.200 -0.001 0.000 0.778 309 S HN 0.043 nan 8.310 nan 0.000 0.523 310 L N 4.139 125.350 121.223 -0.020 0.000 2.543 310 L HA 0.198 4.540 4.340 0.002 0.000 0.285 310 L C 1.325 178.169 176.870 -0.044 0.000 1.236 310 L CA 0.432 55.254 54.840 -0.030 0.000 0.871 310 L CB -0.402 41.639 42.059 -0.031 0.000 1.121 310 L HN 0.492 nan 8.230 nan 0.000 0.501 311 T N -0.597 113.924 114.554 -0.054 0.000 2.754 311 T HA 0.443 4.794 4.350 0.002 0.000 0.286 311 T C 1.332 175.963 174.700 -0.115 0.000 0.997 311 T CA -0.182 61.864 62.100 -0.089 0.000 0.982 311 T CB 0.651 69.465 68.868 -0.091 0.000 1.027 311 T HN 0.599 nan 8.240 nan 0.000 0.529 312 A N 0.728 123.425 122.820 -0.204 0.000 1.908 312 A HA -0.106 4.215 4.320 0.002 0.000 0.218 312 A C 2.047 179.557 177.584 -0.123 0.000 1.181 312 A CA 1.793 53.702 52.037 -0.214 0.000 0.627 312 A CB -1.131 17.599 19.000 -0.450 0.000 0.818 312 A HN 0.899 nan 8.150 nan 0.000 0.445 313 D N -0.507 119.814 120.400 -0.130 0.000 2.149 313 D HA -0.156 4.485 4.640 0.002 0.000 0.198 313 D C 2.168 178.458 176.300 -0.017 0.000 0.990 313 D CA 1.547 55.533 54.000 -0.024 0.000 0.839 313 D CB -0.351 40.445 40.800 -0.006 0.000 0.948 313 D HN 0.659 nan 8.370 nan 0.000 0.460 314 Q N -0.689 119.091 119.800 -0.034 0.000 2.137 314 Q HA -0.045 4.297 4.340 0.002 0.000 0.198 314 Q C 2.017 178.003 176.000 -0.023 0.000 0.960 314 Q CA 0.599 56.389 55.803 -0.023 0.000 0.847 314 Q CB -0.026 28.696 28.738 -0.026 0.000 0.915 314 Q HN 0.142 nan 8.270 nan 0.000 0.448 315 M N 0.211 119.792 119.600 -0.033 0.000 2.067 315 M HA -0.157 4.324 4.480 0.002 0.000 0.260 315 M C 1.936 178.224 176.300 -0.020 0.000 1.069 315 M CA 1.547 56.829 55.300 -0.030 0.000 1.117 315 M CB -0.383 32.195 32.600 -0.036 0.000 1.334 315 M HN 0.010 nan 8.290 nan 0.000 0.407 316 V N -0.594 119.314 119.914 -0.009 0.000 2.233 316 V HA -0.294 3.827 4.120 0.002 0.000 0.247 316 V C 2.513 178.610 176.094 0.005 0.000 1.050 316 V CA 2.206 64.507 62.300 0.002 0.000 1.010 316 V CB -1.450 30.387 31.823 0.023 0.000 0.637 316 V HN 0.737 nan 8.190 nan 0.000 0.444 317 S N 0.089 115.794 115.700 0.009 0.000 2.392 317 S HA -0.279 4.192 4.470 0.002 0.000 0.232 317 S C 2.016 176.622 174.600 0.010 0.000 1.041 317 S CA 2.090 60.297 58.200 0.012 0.000 1.026 317 S CB -0.387 62.820 63.200 0.011 0.000 0.845 317 S HN 0.643 nan 8.310 nan 0.000 0.465 318 A N 1.062 123.882 122.820 -0.001 0.000 1.929 318 A HA 0.202 4.523 4.320 0.002 0.000 0.216 318 A C 2.269 179.851 177.584 -0.002 0.000 1.176 318 A CA 1.180 53.213 52.037 -0.006 0.000 0.628 318 A CB -0.647 18.341 19.000 -0.020 0.000 0.816 318 A HN 0.579 nan 8.150 nan 0.000 0.444 319 L N -0.682 120.539 121.223 -0.002 0.000 2.056 319 L HA -0.138 4.203 4.340 0.002 0.000 0.207 319 L C 2.534 179.439 176.870 0.057 0.000 1.078 319 L CA 0.902 55.756 54.840 0.023 0.000 0.749 319 L CB -0.534 41.526 42.059 0.001 0.000 0.901 319 L HN 0.355 nan 8.230 nan 0.000 0.433 320 L N -0.387 120.857 121.223 0.035 0.000 2.056 320 L HA -0.212 4.129 4.340 0.002 0.000 0.207 320 L C 2.017 178.922 176.870 0.060 0.000 1.078 320 L CA 1.115 55.980 54.840 0.042 0.000 0.749 320 L CB -0.444 41.634 42.059 0.031 0.000 0.901 320 L HN 0.251 nan 8.230 nan 0.000 0.433 321 D N -0.151 120.279 120.400 0.051 0.000 2.269 321 D HA -0.076 4.565 4.640 0.002 0.000 0.208 321 D C 2.040 178.386 176.300 0.076 0.000 0.963 321 D CA 1.062 55.094 54.000 0.054 0.000 0.864 321 D CB 0.106 40.929 40.800 0.037 0.000 0.936 321 D HN 0.267 nan 8.370 nan 0.000 0.505 322 A N 0.485 123.362 122.820 0.096 0.000 2.123 322 A HA -0.047 4.275 4.320 0.002 0.000 0.214 322 A C 0.959 178.720 177.584 0.294 0.000 1.152 322 A CA 0.195 52.323 52.037 0.152 0.000 0.728 322 A CB -0.061 18.988 19.000 0.082 0.000 0.814 322 A HN -0.043 nan 8.150 nan 0.000 0.464 323 E N 1.583 121.915 120.200 0.219 0.000 2.568 323 E HA 0.046 4.397 4.350 0.002 0.000 0.262 323 E C -2.010 174.663 176.600 0.121 0.000 0.961 323 E CA -0.718 55.773 56.400 0.152 0.000 0.945 323 E CB 0.250 30.002 29.700 0.086 0.000 0.924 323 E HN 0.406 nan 8.360 nan 0.000 0.467 324 P HA 0.255 nan 4.420 nan 0.000 0.274 324 P C -2.398 174.894 177.300 -0.013 0.000 1.256 324 P CA -1.111 62.017 63.100 0.047 0.000 0.795 324 P CB -0.290 31.415 31.700 0.008 0.000 1.038 325 P HA 0.334 nan 4.420 nan 0.000 0.276 325 P C -0.247 176.992 177.300 -0.103 0.000 1.252 325 P CA -0.280 62.761 63.100 -0.099 0.000 0.802 325 P CB 0.650 32.249 31.700 -0.168 0.000 1.035 326 I N 1.425 121.964 120.570 -0.052 0.000 2.312 326 I HA 0.200 4.371 4.170 0.002 0.000 0.291 326 I C 0.604 176.694 176.117 -0.046 0.000 1.031 326 I CA -0.470 60.797 61.300 -0.056 0.000 1.293 326 I CB 0.201 38.170 38.000 -0.052 0.000 1.403 326 I HN 0.111 nan 8.210 nan 0.000 0.484 327 L N 6.143 127.335 121.223 -0.052 0.000 2.400 327 L HA 0.436 4.777 4.340 0.002 0.000 0.264 327 L C -0.777 176.082 176.870 -0.019 0.000 1.061 327 L CA -0.833 54.026 54.840 0.032 0.000 0.799 327 L CB 0.753 42.833 42.059 0.036 0.000 1.240 327 L HN 0.341 nan 8.230 nan 0.000 0.461 328 Y N -0.367 119.934 120.300 0.001 0.000 2.420 328 Y HA 0.238 4.789 4.550 0.002 0.000 0.334 328 Y C 0.633 176.549 175.900 0.027 0.000 1.094 328 Y CA -0.176 57.926 58.100 0.003 0.000 1.126 328 Y CB 1.989 40.426 38.460 -0.037 0.000 1.217 328 Y HN 0.474 nan 8.280 nan 0.000 0.462 329 S N 1.486 117.288 115.700 0.170 0.000 2.562 329 S HA 0.077 4.548 4.470 0.002 0.000 0.281 329 S C -0.303 174.382 174.600 0.142 0.000 1.333 329 S CA -0.495 57.824 58.200 0.198 0.000 1.052 329 S CB 0.168 63.562 63.200 0.324 0.000 0.884 329 S HN 0.680 nan 8.310 nan 0.000 0.506 330 E N 3.230 123.517 120.200 0.146 0.000 2.014 330 E HA 0.391 4.742 4.350 0.002 0.000 0.275 330 E C -1.327 175.369 176.600 0.160 0.000 0.997 330 E CA -0.399 56.046 56.400 0.075 0.000 0.804 330 E CB 0.576 30.320 29.700 0.073 0.000 1.090 330 E HN 0.627 nan 8.360 nan 0.000 0.401 331 Y N -0.138 120.201 120.300 0.066 0.000 2.624 331 Y HA 0.311 4.862 4.550 0.002 0.000 0.334 331 Y C -0.916 175.015 175.900 0.053 0.000 1.155 331 Y CA -1.737 56.398 58.100 0.058 0.000 1.046 331 Y CB 0.679 39.185 38.460 0.077 0.000 1.316 331 Y HN 0.082 nan 8.280 nan 0.000 0.457 332 D N 3.580 124.123 120.400 0.238 0.000 2.342 332 D HA 0.248 4.889 4.640 0.002 0.000 0.260 332 D C -1.831 174.627 176.300 0.263 0.000 1.278 332 D CA -2.084 52.006 54.000 0.151 0.000 0.910 332 D CB 1.302 42.173 40.800 0.119 0.000 1.079 332 D HN 0.430 nan 8.370 nan 0.000 0.496 333 P HA -0.019 nan 4.420 nan 0.000 0.229 333 P C 0.389 177.791 177.300 0.169 0.000 1.160 333 P CA 0.707 63.938 63.100 0.218 0.000 0.777 333 P CB 0.047 31.775 31.700 0.047 0.000 0.814 334 T N -2.789 111.830 114.554 0.109 0.000 3.419 334 T HA 0.611 4.962 4.350 0.002 0.000 0.228 334 T C 0.450 175.201 174.700 0.086 0.000 0.939 334 T CA -0.442 61.707 62.100 0.080 0.000 0.992 334 T CB -1.013 67.883 68.868 0.048 0.000 1.186 334 T HN 0.072 nan 8.240 nan 0.000 0.612 335 R N 0.558 121.128 120.500 0.116 0.000 2.626 335 R HA 0.746 5.087 4.340 0.002 0.000 0.274 335 R C -3.439 172.923 176.300 0.104 0.000 1.031 335 R CA -1.859 54.300 56.100 0.099 0.000 0.898 335 R CB -0.834 29.530 30.300 0.106 0.000 1.222 335 R HN 0.303 nan 8.270 nan 0.000 0.455 336 P HA 0.138 nan 4.420 nan 0.000 0.265 336 P C 0.295 177.655 177.300 0.101 0.000 1.193 336 P CA -0.394 62.755 63.100 0.082 0.000 0.765 336 P CB 0.234 31.961 31.700 0.044 0.000 0.823 337 F N 3.271 123.193 119.950 -0.047 0.000 2.134 337 F HA -0.229 4.299 4.527 0.002 0.000 0.299 337 F C 2.317 178.070 175.800 -0.078 0.000 1.097 337 F CA 2.039 59.984 58.000 -0.091 0.000 1.264 337 F CB -0.919 38.028 39.000 -0.088 0.000 1.001 337 F HN 0.364 nan 8.300 nan 0.000 0.479 338 S N -0.513 115.131 115.700 -0.094 0.000 2.422 338 S HA -0.397 4.075 4.470 0.002 0.000 0.241 338 S C 1.990 176.478 174.600 -0.187 0.000 1.076 338 S CA 1.994 60.104 58.200 -0.149 0.000 1.066 338 S CB -1.124 62.048 63.200 -0.046 0.000 0.890 338 S HN 0.699 nan 8.310 nan 0.000 0.465 339 E N 1.419 121.535 120.200 -0.140 0.000 2.216 339 E HA 0.277 4.628 4.350 0.002 0.000 0.192 339 E C 0.945 177.457 176.600 -0.146 0.000 0.988 339 E CA 0.403 56.738 56.400 -0.107 0.000 0.834 339 E CB -0.061 29.612 29.700 -0.046 0.000 0.772 339 E HN 0.749 nan 8.360 nan 0.000 0.479 340 A N 0.710 123.388 122.820 -0.237 0.000 2.351 340 A HA 0.211 4.533 4.320 0.002 0.000 0.257 340 A C 0.008 177.439 177.584 -0.254 0.000 1.087 340 A CA -0.119 51.779 52.037 -0.232 0.000 0.798 340 A CB 1.065 19.890 19.000 -0.292 0.000 1.033 340 A HN 0.098 nan 8.150 nan 0.000 0.488 341 S N 1.890 117.490 115.700 -0.167 0.000 2.430 341 S HA 0.288 4.759 4.470 0.002 0.000 0.289 341 S C 1.040 175.545 174.600 -0.158 0.000 1.143 341 S CA -0.503 57.608 58.200 -0.149 0.000 1.067 341 S CB 0.130 63.276 63.200 -0.091 0.000 0.964 341 S HN 0.679 nan 8.310 nan 0.000 0.485 342 M N 5.890 125.377 119.600 -0.188 0.000 2.108 342 M HA -0.038 4.444 4.480 0.002 0.000 0.261 342 M C 1.736 177.953 176.300 -0.138 0.000 1.066 342 M CA 1.992 57.194 55.300 -0.163 0.000 1.107 342 M CB -0.742 31.772 32.600 -0.144 0.000 1.356 342 M HN 0.816 nan 8.290 nan 0.000 0.406 343 M N -0.213 119.319 119.600 -0.113 0.000 2.175 343 M HA 0.085 4.567 4.480 0.002 0.000 0.264 343 M C 1.974 178.223 176.300 -0.084 0.000 1.063 343 M CA 1.961 57.197 55.300 -0.107 0.000 1.119 343 M CB -1.417 31.130 32.600 -0.088 0.000 1.377 343 M HN 0.327 nan 8.290 nan 0.000 0.415 344 G N 0.343 109.103 108.800 -0.067 0.000 2.459 344 G HA2 -0.215 3.746 3.960 0.002 0.000 0.217 344 G HA3 -0.215 3.746 3.960 0.002 0.000 0.217 344 G C 1.529 176.411 174.900 -0.030 0.000 1.183 344 G CA 1.287 46.362 45.100 -0.042 0.000 0.776 344 G HN 0.507 nan 8.290 nan 0.000 0.552 345 L N -0.115 121.084 121.223 -0.041 0.000 1.990 345 L HA -0.124 4.218 4.340 0.002 0.000 0.213 345 L C 2.982 179.837 176.870 -0.026 0.000 1.072 345 L CA 1.022 55.857 54.840 -0.009 0.000 0.755 345 L CB -0.496 41.549 42.059 -0.023 0.000 0.889 345 L HN 0.199 nan 8.230 nan 0.000 0.432 346 L N -1.297 119.868 121.223 -0.097 0.000 2.109 346 L HA -0.141 4.200 4.340 0.002 0.000 0.207 346 L C 2.631 179.483 176.870 -0.029 0.000 1.086 346 L CA 1.199 55.967 54.840 -0.119 0.000 0.760 346 L CB -0.890 41.017 42.059 -0.254 0.000 0.910 346 L HN 0.257 nan 8.230 nan 0.000 0.437 347 T N -0.358 114.179 114.554 -0.029 0.000 2.720 347 T HA -0.221 4.130 4.350 0.002 0.000 0.268 347 T C 1.804 176.513 174.700 0.015 0.000 1.037 347 T CA 1.725 63.825 62.100 -0.000 0.000 1.144 347 T CB -0.379 68.480 68.868 -0.016 0.000 0.864 347 T HN 0.374 nan 8.240 nan 0.000 0.444 348 N N 0.898 119.608 118.700 0.017 0.000 2.120 348 N HA -0.106 4.635 4.740 0.002 0.000 0.188 348 N C 2.046 177.588 175.510 0.052 0.000 1.024 348 N CA 1.103 54.172 53.050 0.033 0.000 0.852 348 N CB -0.240 38.273 38.487 0.043 0.000 1.003 348 N HN 0.255 nan 8.380 nan 0.000 0.424 349 L N 1.570 122.831 121.223 0.062 0.000 2.005 349 L HA 0.012 4.353 4.340 0.002 0.000 0.207 349 L C 2.497 179.424 176.870 0.095 0.000 1.072 349 L CA 2.032 56.923 54.840 0.085 0.000 0.744 349 L CB -1.196 40.919 42.059 0.092 0.000 0.895 349 L HN 0.198 nan 8.230 nan 0.000 0.433 350 A N -0.627 122.252 122.820 0.099 0.000 1.917 350 A HA -0.263 4.058 4.320 0.002 0.000 0.219 350 A C 2.003 179.644 177.584 0.095 0.000 1.182 350 A CA 2.124 54.239 52.037 0.131 0.000 0.633 350 A CB -0.986 18.113 19.000 0.165 0.000 0.819 350 A HN 0.574 nan 8.150 nan 0.000 0.448 351 D N -0.822 119.606 120.400 0.046 0.000 2.144 351 D HA -0.096 4.545 4.640 0.002 0.000 0.200 351 D C 2.180 178.495 176.300 0.025 0.000 0.978 351 D CA 1.032 55.032 54.000 -0.000 0.000 0.833 351 D CB -0.334 40.455 40.800 -0.018 0.000 0.961 351 D HN 0.442 nan 8.370 nan 0.000 0.470 352 R N 0.526 121.065 120.500 0.064 0.000 2.092 352 R HA -0.049 4.292 4.340 0.002 0.000 0.231 352 R C 2.073 178.479 176.300 0.176 0.000 1.119 352 R CA 0.847 57.009 56.100 0.104 0.000 0.970 352 R CB -0.030 30.344 30.300 0.124 0.000 0.864 352 R HN 0.305 nan 8.270 nan 0.000 0.440 353 E N 0.369 120.665 120.200 0.160 0.000 2.204 353 E HA -0.184 4.168 4.350 0.002 0.000 0.194 353 E C 1.791 178.488 176.600 0.162 0.000 0.989 353 E CA 0.607 57.116 56.400 0.182 0.000 0.824 353 E CB 0.022 29.800 29.700 0.130 0.000 0.756 353 E HN 0.115 nan 8.360 nan 0.000 0.477 354 L N 0.481 121.765 121.223 0.102 0.000 2.093 354 L HA -0.140 4.202 4.340 0.002 0.000 0.208 354 L C 2.119 179.009 176.870 0.033 0.000 1.085 354 L CA 1.192 56.069 54.840 0.061 0.000 0.755 354 L CB -0.179 41.858 42.059 -0.037 0.000 0.904 354 L HN -0.079 nan 8.230 nan 0.000 0.435 355 V N -0.354 119.552 119.914 -0.014 0.000 2.287 355 V HA -0.346 3.776 4.120 0.002 0.000 0.248 355 V C 2.550 178.580 176.094 -0.106 0.000 1.053 355 V CA 2.107 64.347 62.300 -0.100 0.000 1.027 355 V CB -1.156 30.549 31.823 -0.198 0.000 0.646 355 V HN 0.551 nan 8.190 nan 0.000 0.447 356 H N -1.071 118.032 119.070 0.056 0.000 2.457 356 H HA -0.054 4.502 4.556 0.001 0.000 0.294 356 H C 2.213 177.614 175.328 0.123 0.000 1.064 356 H CA 1.768 57.863 56.048 0.078 0.000 1.330 356 H CB -0.085 29.716 29.762 0.066 0.000 1.395 356 H HN 0.395 nan 8.280 nan 0.000 0.541 357 M N 0.376 120.104 119.600 0.213 0.000 2.175 357 M HA -0.142 4.339 4.480 0.002 0.000 0.264 357 M C 1.642 178.102 176.300 0.267 0.000 1.063 357 M CA 1.039 56.491 55.300 0.253 0.000 1.119 357 M CB 0.081 32.793 32.600 0.187 0.000 1.377 357 M HN 0.045 nan 8.290 nan 0.000 0.415 358 I N 1.430 122.081 120.570 0.134 0.000 2.163 358 I HA -0.314 3.857 4.170 0.002 0.000 0.243 358 I C 2.033 178.189 176.117 0.064 0.000 1.085 358 I CA 1.467 62.811 61.300 0.074 0.000 1.347 358 I CB -1.939 36.075 38.000 0.024 0.000 1.044 358 I HN 0.373 nan 8.210 nan 0.000 0.408 359 N N -0.555 118.200 118.700 0.091 0.000 2.142 359 N HA -0.222 4.519 4.740 0.002 0.000 0.186 359 N C 1.687 177.257 175.510 0.099 0.000 1.023 359 N CA 1.069 54.168 53.050 0.081 0.000 0.852 359 N CB -0.603 37.942 38.487 0.098 0.000 0.998 359 N HN 0.521 nan 8.380 nan 0.000 0.424 360 W N 2.287 123.581 121.300 -0.010 0.000 2.315 360 W HA -0.178 4.485 4.660 0.006 0.000 0.323 360 W C 2.335 178.784 176.519 -0.117 0.000 1.233 360 W CA 2.631 59.950 57.345 -0.045 0.000 1.267 360 W CB -0.685 28.750 29.460 -0.042 0.000 1.160 360 W HN 0.072 nan 8.180 nan 0.000 0.474 361 A N 0.555 123.108 122.820 -0.445 0.000 1.940 361 A HA -0.245 4.076 4.320 0.002 0.000 0.219 361 A C 1.925 179.096 177.584 -0.688 0.000 1.176 361 A CA 2.178 53.579 52.037 -1.060 0.000 0.631 361 A CB -0.841 17.609 19.000 -0.917 0.000 0.814 361 A HN 0.442 nan 8.150 nan 0.000 0.446 362 K N -0.764 119.507 120.400 -0.215 0.000 2.362 362 K HA -0.051 4.271 4.320 0.002 0.000 0.200 362 K C 1.719 178.286 176.600 -0.055 0.000 1.046 362 K CA 1.047 57.350 56.287 0.027 0.000 0.952 362 K CB -0.062 32.466 32.500 0.046 0.000 0.753 362 K HN 0.431 nan 8.250 nan 0.000 0.466 363 R N 0.149 120.533 120.500 -0.194 0.000 2.362 363 R HA 0.117 4.459 4.340 0.002 0.000 0.227 363 R C -0.221 175.932 176.300 -0.245 0.000 0.905 363 R CA -0.107 55.893 56.100 -0.166 0.000 1.067 363 R CB 0.644 30.875 30.300 -0.115 0.000 1.078 363 R HN -0.104 nan 8.270 nan 0.000 0.516 364 V N 4.351 124.016 119.914 -0.414 0.000 2.421 364 V HA 0.094 4.215 4.120 0.002 0.000 0.271 364 V C -2.063 173.945 176.094 -0.143 0.000 1.031 364 V CA -1.562 60.505 62.300 -0.390 0.000 1.032 364 V CB 0.652 32.062 31.823 -0.688 0.000 1.009 364 V HN -0.032 nan 8.190 nan 0.000 0.477 365 P HA 0.145 nan 4.420 nan 0.000 0.262 365 P C 1.042 178.350 177.300 0.013 0.000 1.182 365 P CA 1.555 64.638 63.100 -0.028 0.000 0.761 365 P CB 0.513 32.191 31.700 -0.035 0.000 0.795 366 G N 2.317 111.162 108.800 0.075 0.000 2.268 366 G HA2 -0.377 3.584 3.960 0.002 0.000 0.240 366 G HA3 -0.377 3.584 3.960 0.002 0.000 0.240 366 G C 0.870 175.886 174.900 0.193 0.000 1.010 366 G CA 0.210 45.418 45.100 0.180 0.000 0.618 366 G HN 0.489 nan 8.290 nan 0.000 0.516 367 F N 2.246 122.180 119.950 -0.027 0.000 2.075 367 F HA 0.016 4.543 4.527 -0.001 0.000 0.297 367 F C 2.684 178.462 175.800 -0.037 0.000 1.113 367 F CA 2.943 60.912 58.000 -0.053 0.000 1.218 367 F CB -0.312 38.598 39.000 -0.149 0.000 0.984 367 F HN 0.500 nan 8.300 nan 0.000 0.472 368 V N -2.417 117.478 119.914 -0.033 0.000 3.510 368 V HA -0.054 4.068 4.120 0.002 0.000 0.270 368 V C 1.321 177.334 176.094 -0.136 0.000 1.201 368 V CA 1.416 63.642 62.300 -0.124 0.000 1.166 368 V CB -0.945 30.863 31.823 -0.024 0.000 0.825 368 V HN 0.197 nan 8.190 nan 0.000 0.484 369 D N 1.063 121.394 120.400 -0.114 0.000 2.312 369 D HA 0.106 4.747 4.640 0.002 0.000 0.211 369 D C 1.026 177.176 176.300 -0.250 0.000 0.964 369 D CA 0.602 54.492 54.000 -0.184 0.000 0.877 369 D CB 0.031 40.678 40.800 -0.255 0.000 0.924 369 D HN 0.466 nan 8.370 nan 0.000 0.515 370 L N 0.848 121.920 121.223 -0.253 0.000 2.475 370 L HA 0.138 4.479 4.340 0.002 0.000 0.253 370 L C 1.251 177.983 176.870 -0.230 0.000 1.198 370 L CA -0.519 54.169 54.840 -0.253 0.000 0.814 370 L CB 0.263 42.141 42.059 -0.302 0.000 1.134 370 L HN -0.050 nan 8.230 nan 0.000 0.478 371 T N -1.466 112.976 114.554 -0.186 0.000 2.860 371 T HA 0.113 4.464 4.350 0.002 0.000 0.299 371 T C 0.910 175.534 174.700 -0.127 0.000 1.045 371 T CA -0.673 61.351 62.100 -0.127 0.000 1.071 371 T CB 1.002 69.825 68.868 -0.075 0.000 0.985 371 T HN 0.494 nan 8.240 nan 0.000 0.537 372 L N 1.141 122.317 121.223 -0.078 0.000 2.013 372 L HA -0.162 4.179 4.340 0.002 0.000 0.212 372 L C 2.560 179.406 176.870 -0.040 0.000 1.073 372 L CA 2.271 57.069 54.840 -0.070 0.000 0.753 372 L CB -1.319 40.721 42.059 -0.032 0.000 0.890 372 L HN 1.001 nan 8.230 nan 0.000 0.432 373 H N -0.593 118.458 119.070 -0.031 0.000 2.289 373 H HA -0.200 4.357 4.556 0.002 0.000 0.296 373 H C 1.685 177.060 175.328 0.077 0.000 1.091 373 H CA 2.260 58.343 56.048 0.059 0.000 1.274 373 H CB -0.155 29.654 29.762 0.079 0.000 1.364 373 H HN 0.422 nan 8.280 nan 0.000 0.490 374 D N 0.626 120.949 120.400 -0.128 0.000 2.123 374 D HA -0.147 4.495 4.640 0.002 0.000 0.196 374 D C 2.518 178.812 176.300 -0.010 0.000 0.992 374 D CA 1.044 54.973 54.000 -0.120 0.000 0.833 374 D CB -0.363 40.291 40.800 -0.243 0.000 0.954 374 D HN 0.582 nan 8.370 nan 0.000 0.455 375 Q N 0.136 119.827 119.800 -0.181 0.000 2.084 375 Q HA -0.102 4.239 4.340 0.002 0.000 0.202 375 Q C 2.402 178.435 176.000 0.056 0.000 0.978 375 Q CA 0.905 56.568 55.803 -0.233 0.000 0.844 375 Q CB -0.037 28.442 28.738 -0.431 0.000 0.898 375 Q HN 0.162 nan 8.270 nan 0.000 0.426 376 V N 0.273 120.139 119.914 -0.080 0.000 2.343 376 V HA -0.297 3.825 4.120 0.002 0.000 0.247 376 V C 2.139 178.203 176.094 -0.050 0.000 1.051 376 V CA 2.334 64.528 62.300 -0.177 0.000 1.036 376 V CB -0.673 30.808 31.823 -0.569 0.000 0.654 376 V HN 0.446 nan 8.190 nan 0.000 0.451 377 H N -0.136 118.899 119.070 -0.059 0.000 2.353 377 H HA -0.108 4.449 4.556 0.001 0.000 0.300 377 H C 2.034 177.429 175.328 0.111 0.000 1.090 377 H CA 1.874 57.974 56.048 0.087 0.000 1.327 377 H CB -0.166 29.689 29.762 0.154 0.000 1.383 377 H HN 0.335 nan 8.280 nan 0.000 0.508 378 L N -0.387 120.919 121.223 0.138 0.000 2.056 378 L HA -0.145 4.197 4.340 0.002 0.000 0.207 378 L C 2.504 179.415 176.870 0.069 0.000 1.078 378 L CA 0.989 55.872 54.840 0.073 0.000 0.749 378 L CB -0.395 41.825 42.059 0.269 0.000 0.901 378 L HN 0.306 nan 8.230 nan 0.000 0.433 379 L N -0.317 120.998 121.223 0.154 0.000 2.083 379 L HA -0.220 4.121 4.340 0.002 0.000 0.209 379 L C 2.623 179.625 176.870 0.221 0.000 1.083 379 L CA 1.206 56.148 54.840 0.170 0.000 0.752 379 L CB -0.358 41.798 42.059 0.161 0.000 0.899 379 L HN 0.313 nan 8.230 nan 0.000 0.433 380 E N -0.584 119.698 120.200 0.137 0.000 2.110 380 E HA -0.247 4.104 4.350 0.002 0.000 0.193 380 E C 2.270 179.005 176.600 0.226 0.000 0.988 380 E CA 1.668 58.193 56.400 0.209 0.000 0.804 380 E CB 0.004 29.791 29.700 0.144 0.000 0.745 380 E HN 0.548 nan 8.360 nan 0.000 0.458 381 C N -0.222 119.068 119.300 -0.017 0.000 2.450 381 C HA 0.133 4.594 4.460 0.002 0.000 0.279 381 C C 2.551 177.510 174.990 -0.051 0.000 1.335 381 C CA 0.816 59.788 59.018 -0.077 0.000 1.749 381 C CB -0.462 27.122 27.740 -0.259 0.000 1.963 381 C HN 0.569 nan 8.230 nan 0.000 0.501 382 A N 0.323 123.143 122.820 0.000 0.000 2.197 382 A HA 0.074 4.396 4.320 0.002 0.000 0.210 382 A C 1.934 179.480 177.584 -0.064 0.000 1.180 382 A CA 0.278 52.297 52.037 -0.031 0.000 0.846 382 A CB -0.614 18.399 19.000 0.021 0.000 0.884 382 A HN 0.817 nan 8.150 nan 0.000 0.487 383 W N -0.258 121.046 121.300 0.008 0.000 2.342 383 W HA -0.175 4.485 4.660 0.001 0.000 0.297 383 W C 1.199 177.723 176.519 0.008 0.000 1.213 383 W CA 1.268 58.621 57.345 0.013 0.000 1.251 383 W CB -1.064 28.404 29.460 0.014 0.000 1.136 383 W HN 0.295 nan 8.180 nan 0.000 0.526 384 L N 1.706 122.221 121.223 -1.180 0.000 2.131 384 L HA -0.037 4.304 4.340 0.002 0.000 0.206 384 L C 2.579 179.204 176.870 -0.409 0.000 1.087 384 L CA 1.997 56.230 54.840 -1.011 0.000 0.767 384 L CB -0.827 40.452 42.059 -1.299 0.000 0.917 384 L HN -0.077 nan 8.230 nan 0.000 0.441 385 E N -0.252 119.764 120.200 -0.308 0.000 2.085 385 E HA -0.255 4.096 4.350 0.002 0.000 0.194 385 E C 2.214 178.758 176.600 -0.093 0.000 0.994 385 E CA 1.855 58.168 56.400 -0.145 0.000 0.801 385 E CB -0.263 29.377 29.700 -0.100 0.000 0.743 385 E HN 0.552 nan 8.360 nan 0.000 0.453 386 I N 0.992 121.506 120.570 -0.095 0.000 2.179 386 I HA -0.282 3.889 4.170 0.002 0.000 0.242 386 I C 2.354 178.427 176.117 -0.073 0.000 1.088 386 I CA 0.953 62.194 61.300 -0.099 0.000 1.357 386 I CB -0.229 37.708 38.000 -0.105 0.000 1.051 386 I HN 0.101 nan 8.210 nan 0.000 0.409 387 L N -0.307 120.899 121.223 -0.028 0.000 2.042 387 L HA -0.266 4.076 4.340 0.002 0.000 0.210 387 L C 2.653 179.528 176.870 0.008 0.000 1.076 387 L CA 1.609 56.460 54.840 0.019 0.000 0.749 387 L CB -0.482 41.624 42.059 0.079 0.000 0.893 387 L HN 0.309 nan 8.230 nan 0.000 0.432 388 M N -0.837 118.750 119.600 -0.021 0.000 2.099 388 M HA -0.225 4.256 4.480 0.002 0.000 0.262 388 M C 2.382 178.707 176.300 0.042 0.000 1.067 388 M CA 1.735 57.026 55.300 -0.015 0.000 1.124 388 M CB -0.265 32.311 32.600 -0.040 0.000 1.353 388 M HN 0.215 nan 8.290 nan 0.000 0.410 389 I N 0.188 120.811 120.570 0.090 0.000 2.361 389 I HA -0.182 3.990 4.170 0.002 0.000 0.251 389 I C 2.210 178.536 176.117 0.347 0.000 1.133 389 I CA 1.381 62.826 61.300 0.243 0.000 1.413 389 I CB -0.334 37.807 38.000 0.236 0.000 1.073 389 I HN 0.296 nan 8.210 nan 0.000 0.424 390 G N 0.989 109.929 108.800 0.234 0.000 2.418 390 G HA2 -0.301 3.660 3.960 0.002 0.000 0.217 390 G HA3 -0.301 3.660 3.960 0.002 0.000 0.217 390 G C 1.554 176.512 174.900 0.097 0.000 1.158 390 G CA 0.880 46.109 45.100 0.216 0.000 0.771 390 G HN 0.396 nan 8.290 nan 0.000 0.545 391 L N 0.933 122.165 121.223 0.016 0.000 2.012 391 L HA -0.052 4.289 4.340 0.002 0.000 0.210 391 L C 2.868 179.666 176.870 -0.119 0.000 1.073 391 L CA 1.654 56.425 54.840 -0.116 0.000 0.748 391 L CB -0.675 41.257 42.059 -0.211 0.000 0.891 391 L HN 0.084 nan 8.230 nan 0.000 0.431 392 V N -0.671 119.234 119.914 -0.015 0.000 2.358 392 V HA -0.303 3.819 4.120 0.002 0.000 0.246 392 V C 2.203 178.367 176.094 0.117 0.000 1.047 392 V CA 2.048 64.369 62.300 0.036 0.000 1.035 392 V CB -1.024 30.862 31.823 0.106 0.000 0.658 392 V HN 0.768 nan 8.190 nan 0.000 0.452 393 W N 2.836 124.095 121.300 -0.068 0.000 2.332 393 W HA -0.283 4.379 4.660 0.004 0.000 0.321 393 W C 2.644 179.007 176.519 -0.261 0.000 1.219 393 W CA 2.400 59.558 57.345 -0.312 0.000 1.277 393 W CB -0.241 28.662 29.460 -0.928 0.000 1.161 393 W HN 0.304 nan 8.180 nan 0.000 0.476 394 R N 0.338 120.652 120.500 -0.310 0.000 2.285 394 R HA -0.004 4.337 4.340 0.002 0.000 0.213 394 R C 1.714 177.880 176.300 -0.223 0.000 1.068 394 R CA 1.565 57.444 56.100 -0.368 0.000 1.004 394 R CB -0.748 29.439 30.300 -0.188 0.000 0.873 394 R HN -0.073 nan 8.270 nan 0.000 0.467 395 S N 0.695 116.285 115.700 -0.183 0.000 2.548 395 S HA 0.150 4.621 4.470 0.002 0.000 0.215 395 S C 1.600 176.143 174.600 -0.095 0.000 0.976 395 S CA 0.062 58.203 58.200 -0.100 0.000 0.908 395 S CB 0.027 63.123 63.200 -0.174 0.000 0.781 395 S HN 0.240 nan 8.310 nan 0.000 0.519 396 M N 1.361 120.842 119.600 -0.198 0.000 2.108 396 M HA -0.176 4.306 4.480 0.002 0.000 0.257 396 M C 1.249 177.406 176.300 -0.238 0.000 1.071 396 M CA 1.582 56.761 55.300 -0.201 0.000 1.093 396 M CB -0.372 32.052 32.600 -0.293 0.000 1.345 396 M HN 0.260 nan 8.290 nan 0.000 0.403 397 E N -0.852 119.130 120.200 -0.364 0.000 2.403 397 E HA -0.010 4.341 4.350 0.002 0.000 0.187 397 E C -0.340 175.793 176.600 -0.777 0.000 1.073 397 E CA 0.094 56.188 56.400 -0.511 0.000 0.888 397 E CB 0.038 29.401 29.700 -0.560 0.000 1.035 397 E HN 0.514 nan 8.360 nan 0.000 0.471 398 H N 0.017 119.008 119.070 -0.131 0.000 2.511 398 H HA 0.207 4.764 4.556 0.002 0.000 0.228 398 H C -2.551 172.730 175.328 -0.078 0.000 1.424 398 H CA -2.265 53.723 56.048 -0.100 0.000 1.321 398 H CB 0.187 29.883 29.762 -0.110 0.000 1.720 398 H HN 0.032 nan 8.280 nan 0.000 0.512 399 P HA -0.058 nan 4.420 nan 0.000 0.259 399 P C 1.254 178.564 177.300 0.016 0.000 1.163 399 P CA 1.637 64.726 63.100 -0.019 0.000 0.760 399 P CB 0.421 32.101 31.700 -0.033 0.000 0.762 400 G N 1.828 110.641 108.800 0.022 0.000 2.179 400 G HA2 -0.242 3.719 3.960 0.002 0.000 0.260 400 G HA3 -0.242 3.719 3.960 0.002 0.000 0.260 400 G C 0.044 175.002 174.900 0.098 0.000 0.977 400 G CA 0.028 45.161 45.100 0.055 0.000 0.641 400 G HN 0.567 nan 8.290 nan 0.000 0.533 401 K N -0.658 119.785 120.400 0.071 0.000 2.482 401 K HA 0.711 5.033 4.320 0.002 0.000 0.257 401 K C -0.772 175.801 176.600 -0.044 0.000 0.969 401 K CA -0.915 55.419 56.287 0.078 0.000 0.842 401 K CB 2.245 34.783 32.500 0.063 0.000 1.359 401 K HN 0.083 nan 8.250 nan 0.000 0.441 402 L N 2.620 123.775 121.223 -0.114 0.000 2.298 402 L HA 0.343 4.684 4.340 0.002 0.000 0.284 402 L C -0.544 176.107 176.870 -0.366 0.000 1.013 402 L CA -0.952 53.643 54.840 -0.409 0.000 0.824 402 L CB 1.255 42.796 42.059 -0.863 0.000 1.221 402 L HN 0.332 nan 8.230 nan 0.000 0.418 403 L N 3.616 124.614 121.223 -0.375 0.000 2.389 403 L HA 0.236 4.577 4.340 0.002 0.000 0.265 403 L C 0.503 177.216 176.870 -0.262 0.000 1.167 403 L CA 0.470 55.133 54.840 -0.294 0.000 1.045 403 L CB -0.206 41.659 42.059 -0.323 0.000 1.351 403 L HN 0.409 nan 8.230 nan 0.000 0.419 404 F N 2.283 122.170 119.950 -0.104 0.000 2.171 404 F HA 0.105 4.633 4.527 0.002 0.000 0.300 404 F C 1.472 177.220 175.800 -0.086 0.000 1.090 404 F CA 1.091 59.048 58.000 -0.071 0.000 1.293 404 F CB -0.193 38.792 39.000 -0.025 0.000 1.013 404 F HN 0.544 nan 8.300 nan 0.000 0.486 405 A N -1.724 121.126 122.820 0.050 0.000 2.602 405 A HA 0.526 4.847 4.320 0.002 0.000 0.290 405 A C -2.103 175.349 177.584 -0.220 0.000 1.114 405 A CA -1.036 50.930 52.037 -0.118 0.000 0.683 405 A CB 0.280 19.225 19.000 -0.091 0.000 1.281 405 A HN -0.154 nan 8.150 nan 0.000 0.416 406 P HA -0.092 nan 4.420 nan 0.000 0.220 406 P C 0.546 177.741 177.300 -0.174 0.000 1.148 406 P CA 1.566 64.457 63.100 -0.348 0.000 0.803 406 P CB 0.027 31.442 31.700 -0.474 0.000 0.782 407 N N -0.554 118.071 118.700 -0.124 0.000 2.320 407 N HA 0.119 4.861 4.740 0.002 0.000 0.237 407 N C -0.275 175.350 175.510 0.192 0.000 1.129 407 N CA -0.068 53.042 53.050 0.101 0.000 0.854 407 N CB -0.203 38.406 38.487 0.202 0.000 1.083 407 N HN 0.065 nan 8.380 nan 0.000 0.504 408 L N 0.561 121.844 121.223 0.099 0.000 2.440 408 L HA 0.416 4.757 4.340 0.002 0.000 0.261 408 L C -1.853 175.096 176.870 0.131 0.000 1.382 408 L CA -0.593 54.334 54.840 0.146 0.000 0.871 408 L CB 1.084 43.271 42.059 0.213 0.000 1.052 408 L HN 0.064 nan 8.230 nan 0.000 0.509 409 L N 3.762 125.013 121.223 0.048 0.000 2.280 409 L HA 0.683 5.025 4.340 0.002 0.000 0.287 409 L C -1.350 175.576 176.870 0.093 0.000 1.023 409 L CA -0.112 54.736 54.840 0.013 0.000 0.819 409 L CB 1.212 43.203 42.059 -0.113 0.000 1.212 409 L HN 0.390 nan 8.230 nan 0.000 0.420 410 L N 4.130 125.495 121.223 0.237 0.000 2.346 410 L HA 0.543 4.884 4.340 0.002 0.000 0.276 410 L C -0.597 176.512 176.870 0.398 0.000 1.006 410 L CA -1.044 53.996 54.840 0.334 0.000 0.817 410 L CB 1.883 44.277 42.059 0.558 0.000 1.272 410 L HN 0.612 nan 8.230 nan 0.000 0.421 411 D N 0.706 121.252 120.400 0.243 0.000 2.432 411 D HA 0.184 4.825 4.640 0.002 0.000 0.258 411 D C 1.003 177.297 176.300 -0.010 0.000 1.146 411 D CA -0.816 53.312 54.000 0.213 0.000 1.015 411 D CB 0.713 41.564 40.800 0.085 0.000 1.107 411 D HN 0.554 nan 8.370 nan 0.000 0.529 412 R N 0.149 120.604 120.500 -0.076 0.000 2.120 412 R HA -0.132 4.209 4.340 0.002 0.000 0.234 412 R C 0.936 176.951 176.300 -0.476 0.000 1.123 412 R CA 0.936 56.711 56.100 -0.541 0.000 0.975 412 R CB -0.723 29.515 30.300 -0.103 0.000 0.866 412 R HN 0.238 nan 8.270 nan 0.000 0.446 413 N N 1.296 119.865 118.700 -0.219 0.000 2.205 413 N HA -0.169 4.572 4.740 0.002 0.000 0.186 413 N C 1.468 176.889 175.510 -0.149 0.000 1.015 413 N CA 1.486 54.447 53.050 -0.148 0.000 0.862 413 N CB -0.141 38.306 38.487 -0.067 0.000 0.986 413 N HN 0.537 nan 8.380 nan 0.000 0.429 414 Q N -0.696 119.011 119.800 -0.154 0.000 2.378 414 Q HA 0.123 4.464 4.340 0.002 0.000 0.205 414 Q C 1.852 177.764 176.000 -0.148 0.000 0.954 414 Q CA 0.705 56.472 55.803 -0.059 0.000 0.901 414 Q CB 0.050 28.838 28.738 0.085 0.000 0.981 414 Q HN 0.367 nan 8.270 nan 0.000 0.483 415 G N 0.937 109.451 108.800 -0.478 0.000 2.598 415 G HA2 -0.177 3.784 3.960 0.002 0.000 0.215 415 G HA3 -0.177 3.784 3.960 0.002 0.000 0.215 415 G C 1.161 175.954 174.900 -0.178 0.000 1.131 415 G CA 0.158 45.003 45.100 -0.425 0.000 0.785 415 G HN 0.176 nan 8.290 nan 0.000 0.539 416 K N 0.151 120.453 120.400 -0.163 0.000 2.459 416 K HA 0.043 4.364 4.320 0.002 0.000 0.193 416 K C 1.125 177.697 176.600 -0.048 0.000 1.030 416 K CA 0.171 56.406 56.287 -0.087 0.000 1.026 416 K CB -0.056 32.394 32.500 -0.083 0.000 0.809 416 K HN 0.417 nan 8.250 nan 0.000 0.504 417 C N 1.272 120.542 119.300 -0.049 0.000 2.485 417 C HA 0.336 4.797 4.460 0.002 0.000 0.408 417 C C 0.549 175.526 174.990 -0.021 0.000 1.034 417 C CA -1.322 57.669 59.018 -0.044 0.000 1.267 417 C CB -2.154 25.543 27.740 -0.071 0.000 1.703 417 C HN 0.221 nan 8.230 nan 0.000 0.530 418 V N 2.879 122.788 119.914 -0.008 0.000 3.718 418 V HA -0.161 3.960 4.120 0.002 0.000 0.530 418 V C 0.601 176.727 176.094 0.052 0.000 0.682 418 V CA 1.261 63.573 62.300 0.019 0.000 2.090 418 V CB -1.127 30.712 31.823 0.026 0.000 2.494 418 V HN 0.826 nan 8.190 nan 0.000 0.517 419 E N 1.600 121.849 120.200 0.083 0.000 3.777 419 E HA 0.507 4.858 4.350 0.002 0.000 0.247 419 E C 0.856 177.449 176.600 -0.012 0.000 1.256 419 E CA 0.331 56.754 56.400 0.039 0.000 1.786 419 E CB 1.162 30.901 29.700 0.066 0.000 1.722 419 E HN 2.067 nan 8.360 nan 0.000 0.810 420 G N 1.844 110.638 108.800 -0.010 0.000 2.348 420 G HA2 -0.209 3.752 3.960 0.002 0.000 0.199 420 G HA3 -0.209 3.752 3.960 0.002 0.000 0.199 420 G C 0.641 175.666 174.900 0.208 0.000 1.235 420 G CA 0.045 45.214 45.100 0.114 0.000 1.264 420 G HN 0.046 nan 8.290 nan 0.000 0.543 421 M N 0.105 119.870 119.600 0.276 0.000 2.143 421 M HA -0.150 4.331 4.480 0.002 0.000 0.258 421 M C 2.758 179.200 176.300 0.236 0.000 1.071 421 M CA 2.304 57.759 55.300 0.258 0.000 1.088 421 M CB -0.667 32.099 32.600 0.276 0.000 1.360 421 M HN 0.395 nan 8.290 nan 0.000 0.404 422 V N 0.441 120.430 119.914 0.126 0.000 2.317 422 V HA -0.352 3.769 4.120 0.002 0.000 0.251 422 V C 2.190 178.368 176.094 0.140 0.000 1.065 422 V CA 2.217 64.562 62.300 0.076 0.000 1.049 422 V CB -0.540 31.271 31.823 -0.020 0.000 0.651 422 V HN 0.524 nan 8.190 nan 0.000 0.450 423 E N -0.596 119.672 120.200 0.114 0.000 2.033 423 E HA -0.264 4.087 4.350 0.002 0.000 0.199 423 E C 2.136 178.810 176.600 0.123 0.000 1.011 423 E CA 2.189 58.649 56.400 0.100 0.000 0.815 423 E CB -0.213 29.527 29.700 0.068 0.000 0.755 423 E HN 0.630 nan 8.360 nan 0.000 0.451 424 I N 0.028 120.687 120.570 0.148 0.000 2.252 424 I HA -0.240 3.932 4.170 0.002 0.000 0.245 424 I C 2.206 178.412 176.117 0.149 0.000 1.102 424 I CA 0.642 62.014 61.300 0.121 0.000 1.385 424 I CB -0.218 37.861 38.000 0.133 0.000 1.064 424 I HN 0.128 nan 8.210 nan 0.000 0.414 425 F N 1.913 121.908 119.950 0.074 0.000 2.065 425 F HA -0.342 4.187 4.527 0.003 0.000 0.298 425 F C 2.250 178.069 175.800 0.032 0.000 1.112 425 F CA 2.102 60.149 58.000 0.078 0.000 1.212 425 F CB -0.287 38.769 39.000 0.093 0.000 0.975 425 F HN 0.120 nan 8.300 nan 0.000 0.476 426 D N -0.343 120.246 120.400 0.315 0.000 2.144 426 D HA -0.198 4.443 4.640 0.002 0.000 0.199 426 D C 2.373 178.713 176.300 0.066 0.000 0.984 426 D CA 1.503 55.609 54.000 0.177 0.000 0.834 426 D CB -0.355 40.523 40.800 0.131 0.000 0.955 426 D HN 0.335 nan 8.370 nan 0.000 0.465 427 M N -0.172 119.458 119.600 0.050 0.000 2.086 427 M HA -0.103 4.378 4.480 0.002 0.000 0.261 427 M C 2.293 178.562 176.300 -0.051 0.000 1.067 427 M CA 1.011 56.315 55.300 0.007 0.000 1.116 427 M CB -0.253 32.365 32.600 0.029 0.000 1.348 427 M HN -0.012 nan 8.290 nan 0.000 0.407 428 L N 0.017 121.193 121.223 -0.078 0.000 2.083 428 L HA -0.215 4.126 4.340 0.002 0.000 0.209 428 L C 2.360 179.127 176.870 -0.172 0.000 1.083 428 L CA 1.100 55.850 54.840 -0.151 0.000 0.752 428 L CB -0.582 41.332 42.059 -0.241 0.000 0.899 428 L HN 0.318 nan 8.230 nan 0.000 0.433 429 L N -0.728 120.408 121.223 -0.144 0.000 2.056 429 L HA -0.175 4.166 4.340 0.002 0.000 0.207 429 L C 2.850 179.666 176.870 -0.091 0.000 1.078 429 L CA 1.092 55.869 54.840 -0.105 0.000 0.749 429 L CB -0.643 41.409 42.059 -0.011 0.000 0.901 429 L HN 0.242 nan 8.230 nan 0.000 0.433 430 A N -0.457 122.312 122.820 -0.085 0.000 1.933 430 A HA -0.195 4.127 4.320 0.002 0.000 0.218 430 A C 2.335 179.810 177.584 -0.182 0.000 1.175 430 A CA 2.311 54.283 52.037 -0.110 0.000 0.628 430 A CB -0.839 18.101 19.000 -0.099 0.000 0.814 430 A HN 0.407 nan 8.150 nan 0.000 0.444 431 T N -0.773 113.648 114.554 -0.221 0.000 2.737 431 T HA -0.118 4.234 4.350 0.002 0.000 0.265 431 T C 2.251 176.717 174.700 -0.389 0.000 1.038 431 T CA 1.532 63.414 62.100 -0.363 0.000 1.144 431 T CB -0.419 68.255 68.868 -0.323 0.000 0.866 431 T HN 0.483 nan 8.240 nan 0.000 0.434 432 S N 0.785 116.362 115.700 -0.204 0.000 2.365 432 S HA -0.190 4.281 4.470 0.002 0.000 0.225 432 S C 2.382 176.951 174.600 -0.051 0.000 1.039 432 S CA 1.827 59.981 58.200 -0.076 0.000 1.033 432 S CB -0.702 62.447 63.200 -0.085 0.000 0.887 432 S HN 0.446 nan 8.310 nan 0.000 0.447 433 S N 0.483 116.133 115.700 -0.083 0.000 2.359 433 S HA -0.165 4.306 4.470 0.002 0.000 0.224 433 S C 2.003 176.572 174.600 -0.051 0.000 1.035 433 S CA 1.820 59.984 58.200 -0.060 0.000 1.018 433 S CB -0.456 62.704 63.200 -0.067 0.000 0.876 433 S HN 0.552 nan 8.310 nan 0.000 0.448 434 R N 0.270 120.702 120.500 -0.113 0.000 2.081 434 R HA 0.025 4.367 4.340 0.002 0.000 0.235 434 R C 1.799 178.121 176.300 0.036 0.000 1.131 434 R CA 1.793 57.833 56.100 -0.100 0.000 0.960 434 R CB -1.106 29.061 30.300 -0.223 0.000 0.856 434 R HN 0.431 nan 8.270 nan 0.000 0.436 435 F N 0.633 120.587 119.950 0.006 0.000 2.171 435 F HA 0.022 4.551 4.527 0.003 0.000 0.300 435 F C 2.412 178.218 175.800 0.011 0.000 1.090 435 F CA 1.343 59.365 58.000 0.036 0.000 1.293 435 F CB -0.860 38.184 39.000 0.074 0.000 1.013 435 F HN 0.088 nan 8.300 nan 0.000 0.486 436 R N 0.290 120.886 120.500 0.161 0.000 2.097 436 R HA -0.283 4.058 4.340 0.002 0.000 0.236 436 R C 2.561 178.886 176.300 0.041 0.000 1.135 436 R CA 2.786 58.914 56.100 0.046 0.000 0.934 436 R CB -0.551 29.743 30.300 -0.009 0.000 0.846 436 R HN 0.265 nan 8.270 nan 0.000 0.431 437 M N -0.383 119.241 119.600 0.040 0.000 2.202 437 M HA -0.081 4.400 4.480 0.002 0.000 0.262 437 M C 2.257 178.590 176.300 0.053 0.000 1.063 437 M CA 2.016 57.334 55.300 0.031 0.000 1.097 437 M CB -1.005 31.606 32.600 0.017 0.000 1.382 437 M HN 0.338 nan 8.290 nan 0.000 0.413 438 M N -0.410 119.248 119.600 0.098 0.000 2.595 438 M HA 0.124 4.605 4.480 0.002 0.000 0.248 438 M C 0.847 177.199 176.300 0.086 0.000 1.119 438 M CA 0.287 55.651 55.300 0.106 0.000 1.079 438 M CB -0.153 32.549 32.600 0.171 0.000 1.472 438 M HN 0.714 nan 8.290 nan 0.000 0.501 439 N N 1.929 120.673 118.700 0.073 0.000 2.738 439 N HA -0.172 4.570 4.740 0.002 0.000 0.249 439 N C -0.789 174.764 175.510 0.072 0.000 1.047 439 N CA 0.133 53.214 53.050 0.052 0.000 0.707 439 N CB -1.187 37.318 38.487 0.031 0.000 0.937 439 N HN 0.298 nan 8.380 nan 0.000 0.545 440 L N 0.691 121.974 121.223 0.099 0.000 2.578 440 L HA 0.067 4.409 4.340 0.002 0.000 0.279 440 L C 0.491 177.463 176.870 0.169 0.000 1.227 440 L CA 0.843 55.731 54.840 0.080 0.000 0.900 440 L CB 0.469 42.498 42.059 -0.050 0.000 1.144 440 L HN 0.209 nan 8.230 nan 0.000 0.496 441 Q N 3.595 123.461 119.800 0.109 0.000 2.214 441 Q HA 0.282 4.623 4.340 0.002 0.000 0.251 441 Q C 1.079 177.111 176.000 0.052 0.000 0.936 441 Q CA 0.307 56.190 55.803 0.134 0.000 0.894 441 Q CB 1.344 30.119 28.738 0.062 0.000 1.252 441 Q HN 0.890 nan 8.270 nan 0.000 0.448 442 G N 1.867 110.721 108.800 0.089 0.000 2.469 442 G HA2 -0.320 3.641 3.960 0.002 0.000 0.219 442 G HA3 -0.320 3.641 3.960 0.002 0.000 0.219 442 G C 0.961 175.761 174.900 -0.167 0.000 1.150 442 G CA 1.060 46.033 45.100 -0.210 0.000 0.763 442 G HN 0.574 nan 8.290 nan 0.000 0.561 443 E N 0.644 120.809 120.200 -0.058 0.000 2.110 443 E HA -0.028 4.324 4.350 0.002 0.000 0.193 443 E C 2.441 178.999 176.600 -0.069 0.000 0.988 443 E CA 1.233 57.605 56.400 -0.046 0.000 0.804 443 E CB -0.150 29.547 29.700 -0.005 0.000 0.745 443 E HN 0.639 nan 8.360 nan 0.000 0.458 444 E N -0.056 120.104 120.200 -0.067 0.000 2.072 444 E HA -0.169 4.182 4.350 0.002 0.000 0.191 444 E C 1.840 178.352 176.600 -0.147 0.000 0.985 444 E CA 0.870 57.222 56.400 -0.078 0.000 0.801 444 E CB -0.256 29.414 29.700 -0.050 0.000 0.750 444 E HN 0.254 nan 8.360 nan 0.000 0.452 445 F N 2.151 121.864 119.950 -0.395 0.000 2.126 445 F HA -0.236 4.293 4.527 0.002 0.000 0.299 445 F C 2.222 177.793 175.800 -0.382 0.000 1.096 445 F CA 1.615 59.294 58.000 -0.534 0.000 1.255 445 F CB -0.433 37.943 39.000 -1.040 0.000 0.997 445 F HN -0.076 nan 8.300 nan 0.000 0.479 446 V N -1.533 118.054 119.914 -0.545 0.000 2.515 446 V HA -0.229 3.892 4.120 0.002 0.000 0.250 446 V C 2.376 178.297 176.094 -0.288 0.000 1.058 446 V CA 1.629 63.630 62.300 -0.499 0.000 1.064 446 V CB -1.847 29.858 31.823 -0.197 0.000 0.675 446 V HN 0.531 nan 8.190 nan 0.000 0.461 447 C N 0.461 119.641 119.300 -0.200 0.000 2.413 447 C HA -0.055 4.406 4.460 0.002 0.000 0.277 447 C C 2.773 177.684 174.990 -0.130 0.000 1.228 447 C CA 1.475 60.423 59.018 -0.118 0.000 1.731 447 C CB -1.270 26.427 27.740 -0.072 0.000 2.042 447 C HN 0.612 nan 8.230 nan 0.000 0.468 448 L N 0.638 121.755 121.223 -0.176 0.000 2.042 448 L HA -0.203 4.138 4.340 0.002 0.000 0.210 448 L C 2.665 179.442 176.870 -0.155 0.000 1.076 448 L CA 1.701 56.464 54.840 -0.128 0.000 0.749 448 L CB -0.755 41.247 42.059 -0.095 0.000 0.893 448 L HN 0.415 nan 8.230 nan 0.000 0.432 449 K N -0.263 119.936 120.400 -0.335 0.000 2.097 449 K HA -0.147 4.174 4.320 0.002 0.000 0.206 449 K C 2.227 178.852 176.600 0.041 0.000 1.049 449 K CA 1.481 57.601 56.287 -0.279 0.000 0.933 449 K CB 0.077 32.177 32.500 -0.667 0.000 0.717 449 K HN 0.134 nan 8.250 nan 0.000 0.442 450 S N 0.740 116.478 115.700 0.063 0.000 2.406 450 S HA -0.036 4.435 4.470 0.002 0.000 0.228 450 S C 1.775 176.382 174.600 0.012 0.000 1.020 450 S CA 0.845 59.092 58.200 0.078 0.000 0.965 450 S CB -0.098 63.098 63.200 -0.006 0.000 0.798 450 S HN 0.247 nan 8.310 nan 0.000 0.488 451 I N 1.274 121.837 120.570 -0.010 0.000 2.252 451 I HA -0.168 4.004 4.170 0.002 0.000 0.245 451 I C 1.946 178.061 176.117 -0.003 0.000 1.102 451 I CA 1.052 62.347 61.300 -0.010 0.000 1.385 451 I CB -0.286 37.711 38.000 -0.006 0.000 1.064 451 I HN 0.257 nan 8.210 nan 0.000 0.414 452 I N -0.042 120.532 120.570 0.005 0.000 2.127 452 I HA -0.325 3.846 4.170 0.002 0.000 0.241 452 I C 2.535 178.660 176.117 0.015 0.000 1.075 452 I CA 1.208 62.511 61.300 0.005 0.000 1.334 452 I CB -0.404 37.596 38.000 0.001 0.000 1.040 452 I HN 0.237 nan 8.210 nan 0.000 0.405 453 L N 0.935 122.195 121.223 0.063 0.000 1.997 453 L HA -0.256 4.085 4.340 0.002 0.000 0.216 453 L C 2.278 179.169 176.870 0.034 0.000 1.074 453 L CA 2.071 56.943 54.840 0.053 0.000 0.763 453 L CB -0.589 41.470 42.059 -0.001 0.000 0.890 453 L HN 0.159 nan 8.230 nan 0.000 0.434 454 L N -1.010 120.221 121.223 0.013 0.000 2.179 454 L HA -0.108 4.234 4.340 0.002 0.000 0.208 454 L C 2.196 179.021 176.870 -0.074 0.000 1.096 454 L CA 1.362 56.207 54.840 0.009 0.000 0.779 454 L CB -0.479 41.573 42.059 -0.012 0.000 0.922 454 L HN 0.430 nan 8.230 nan 0.000 0.443 455 N N -0.946 117.701 118.700 -0.088 0.000 2.402 455 N HA -0.086 4.655 4.740 0.002 0.000 0.174 455 N C 1.856 177.259 175.510 -0.178 0.000 1.027 455 N CA 0.739 53.697 53.050 -0.153 0.000 0.891 455 N CB 0.263 38.706 38.487 -0.074 0.000 1.016 455 N HN -0.037 nan 8.380 nan 0.000 0.439 456 S N -1.179 114.453 115.700 -0.114 0.000 2.382 456 S HA -0.007 4.464 4.470 0.002 0.000 0.228 456 S C 1.617 176.125 174.600 -0.154 0.000 1.027 456 S CA 1.262 59.400 58.200 -0.104 0.000 0.991 456 S CB -0.434 62.721 63.200 -0.075 0.000 0.823 456 S HN 0.594 nan 8.310 nan 0.000 0.469 457 G N -0.159 108.509 108.800 -0.221 0.000 3.088 457 G HA2 0.096 4.058 3.960 0.002 0.000 0.217 457 G HA3 0.096 4.058 3.960 0.002 0.000 0.217 457 G C 1.132 175.753 174.900 -0.465 0.000 1.159 457 G CA -0.023 44.892 45.100 -0.308 0.000 0.760 457 G HN 0.367 nan 8.290 nan 0.000 0.550 458 V N 0.088 119.685 119.914 -0.528 0.000 2.626 458 V HA -0.047 4.075 4.120 0.002 0.000 0.252 458 V C 1.681 177.480 176.094 -0.490 0.000 1.067 458 V CA 1.205 63.110 62.300 -0.660 0.000 1.081 458 V CB -0.383 31.071 31.823 -0.615 0.000 0.686 458 V HN 0.480 nan 8.190 nan 0.000 0.468 459 Y N 0.123 120.371 120.300 -0.087 0.000 2.468 459 Y HA 0.222 4.774 4.550 0.003 0.000 0.268 459 Y C 1.937 177.839 175.900 0.004 0.000 1.177 459 Y CA 0.449 58.551 58.100 0.004 0.000 1.265 459 Y CB -0.552 37.931 38.460 0.040 0.000 1.103 459 Y HN 0.432 nan 8.280 nan 0.000 0.522 460 T N -3.769 110.825 114.554 0.066 0.000 3.174 460 T HA 0.243 4.595 4.350 0.002 0.000 0.269 460 T C -0.183 174.516 174.700 -0.000 0.000 1.017 460 T CA -0.247 61.920 62.100 0.112 0.000 0.899 460 T CB -0.874 68.115 68.868 0.200 0.000 1.077 460 T HN -0.172 nan 8.240 nan 0.000 0.552 461 F N 1.837 121.780 119.950 -0.012 0.000 2.506 461 F HA 0.463 4.991 4.527 0.002 0.000 0.371 461 F C 1.560 177.347 175.800 -0.022 0.000 1.078 461 F CA -1.330 56.584 58.000 -0.144 0.000 1.195 461 F CB 0.287 39.261 39.000 -0.043 0.000 1.099 461 F HN 0.170 nan 8.300 nan 0.000 0.548 462 L N 2.202 123.517 121.223 0.154 0.000 2.645 462 L HA 0.580 4.921 4.340 0.002 0.000 0.234 462 L C 1.041 177.954 176.870 0.073 0.000 1.165 462 L CA 0.801 55.702 54.840 0.101 0.000 0.944 462 L CB -1.839 40.264 42.059 0.075 0.000 1.149 462 L HN 0.750 nan 8.230 nan 0.000 0.446 463 S N -1.601 114.148 115.700 0.081 0.000 2.536 463 S HA 0.778 5.249 4.470 0.002 0.000 0.298 463 S C 0.602 175.233 174.600 0.051 0.000 1.083 463 S CA 0.042 58.261 58.200 0.032 0.000 0.995 463 S CB 1.242 64.426 63.200 -0.026 0.000 1.058 463 S HN 1.290 nan 8.310 nan 0.000 0.488 464 S N 1.093 116.812 115.700 0.031 0.000 2.809 464 S HA 0.524 4.995 4.470 0.002 0.000 0.248 464 S C 0.658 175.265 174.600 0.012 0.000 1.071 464 S CA 0.195 58.415 58.200 0.035 0.000 1.059 464 S CB -0.728 62.497 63.200 0.040 0.000 0.923 464 S HN 1.238 nan 8.310 nan 0.000 0.516 465 T N -1.498 113.051 114.554 -0.008 0.000 2.795 465 T HA 0.325 4.676 4.350 0.002 0.000 0.314 465 T C 1.203 175.892 174.700 -0.019 0.000 1.069 465 T CA -0.495 61.592 62.100 -0.021 0.000 1.071 465 T CB 0.391 69.232 68.868 -0.044 0.000 0.988 465 T HN 0.265 nan 8.240 nan 0.000 0.543 466 L N 0.510 121.721 121.223 -0.020 0.000 2.046 466 L HA -0.067 4.274 4.340 0.002 0.000 0.208 466 L C 2.887 179.742 176.870 -0.025 0.000 1.077 466 L CA 1.768 56.599 54.840 -0.015 0.000 0.747 466 L CB -0.529 41.521 42.059 -0.016 0.000 0.896 466 L HN 0.908 nan 8.230 nan 0.000 0.432 467 K N -0.796 119.577 120.400 -0.044 0.000 2.103 467 K HA -0.225 4.097 4.320 0.002 0.000 0.207 467 K C 2.238 178.790 176.600 -0.079 0.000 1.048 467 K CA 1.740 57.989 56.287 -0.064 0.000 0.930 467 K CB -0.040 32.413 32.500 -0.078 0.000 0.716 467 K HN 0.267 nan 8.250 nan 0.000 0.444 468 S N 0.370 116.023 115.700 -0.079 0.000 2.414 468 S HA -0.017 4.455 4.470 0.002 0.000 0.227 468 S C 1.924 176.509 174.600 -0.025 0.000 1.022 468 S CA 0.477 58.616 58.200 -0.102 0.000 0.958 468 S CB -0.130 63.020 63.200 -0.083 0.000 0.797 468 S HN 0.323 nan 8.310 nan 0.000 0.493 469 L N 1.010 122.240 121.223 0.011 0.000 2.046 469 L HA -0.083 4.258 4.340 0.002 0.000 0.208 469 L C 2.691 179.593 176.870 0.052 0.000 1.077 469 L CA 1.634 56.505 54.840 0.051 0.000 0.747 469 L CB -0.517 41.566 42.059 0.041 0.000 0.896 469 L HN 0.399 nan 8.230 nan 0.000 0.432 470 E N -0.468 119.742 120.200 0.016 0.000 2.072 470 E HA -0.184 4.167 4.350 0.002 0.000 0.191 470 E C 2.143 178.760 176.600 0.027 0.000 0.985 470 E CA 0.745 57.156 56.400 0.018 0.000 0.801 470 E CB 0.027 29.717 29.700 -0.016 0.000 0.750 470 E HN 0.402 nan 8.360 nan 0.000 0.452 471 E N 1.299 121.486 120.200 -0.022 0.000 2.038 471 E HA -0.202 4.150 4.350 0.002 0.000 0.195 471 E C 1.977 178.616 176.600 0.064 0.000 1.000 471 E CA 1.195 57.571 56.400 -0.039 0.000 0.803 471 E CB -0.139 29.442 29.700 -0.198 0.000 0.750 471 E HN 0.227 nan 8.360 nan 0.000 0.448 472 K N 0.621 121.081 120.400 0.100 0.000 2.057 472 K HA -0.183 4.138 4.320 0.002 0.000 0.207 472 K C 2.045 178.752 176.600 0.178 0.000 1.049 472 K CA 1.580 57.972 56.287 0.174 0.000 0.931 472 K CB -0.224 32.442 32.500 0.277 0.000 0.714 472 K HN 0.084 nan 8.250 nan 0.000 0.440 473 D N 0.150 120.662 120.400 0.187 0.000 2.104 473 D HA -0.223 4.419 4.640 0.002 0.000 0.194 473 D C 1.962 178.360 176.300 0.163 0.000 0.994 473 D CA 1.348 55.462 54.000 0.190 0.000 0.830 473 D CB 0.036 40.918 40.800 0.136 0.000 0.959 473 D HN 0.262 nan 8.370 nan 0.000 0.452 474 H N -0.270 118.825 119.070 0.041 0.000 2.319 474 H HA -0.062 4.494 4.556 0.001 0.000 0.299 474 H C 2.023 177.353 175.328 0.004 0.000 1.092 474 H CA 1.907 57.964 56.048 0.015 0.000 1.302 474 H CB -0.271 29.483 29.762 -0.013 0.000 1.373 474 H HN 0.244 nan 8.280 nan 0.000 0.497 475 I N -0.254 120.319 120.570 0.004 0.000 2.208 475 I HA -0.327 3.844 4.170 0.002 0.000 0.245 475 I C 2.244 178.255 176.117 -0.177 0.000 1.097 475 I CA 1.368 62.600 61.300 -0.114 0.000 1.363 475 I CB -0.360 37.574 38.000 -0.109 0.000 1.051 475 I HN 0.449 nan 8.210 nan 0.000 0.413 476 H N 0.842 119.920 119.070 0.013 0.000 2.389 476 H HA -0.048 4.509 4.556 0.002 0.000 0.299 476 H C 2.438 177.753 175.328 -0.022 0.000 1.081 476 H CA 1.194 57.249 56.048 0.012 0.000 1.345 476 H CB -0.164 29.631 29.762 0.055 0.000 1.393 476 H HN 0.317 nan 8.280 nan 0.000 0.520 477 R N 0.011 120.537 120.500 0.044 0.000 2.073 477 R HA -0.086 4.255 4.340 0.002 0.000 0.234 477 R C 2.486 178.737 176.300 -0.082 0.000 1.134 477 R CA 1.292 57.377 56.100 -0.025 0.000 0.952 477 R CB -0.309 29.961 30.300 -0.051 0.000 0.850 477 R HN 0.068 nan 8.270 nan 0.000 0.433 478 V N 1.574 121.385 119.914 -0.171 0.000 2.295 478 V HA -0.236 3.886 4.120 0.002 0.000 0.246 478 V C 2.352 178.404 176.094 -0.071 0.000 1.049 478 V CA 1.677 63.885 62.300 -0.153 0.000 1.024 478 V CB -0.478 31.221 31.823 -0.208 0.000 0.648 478 V HN 0.280 nan 8.190 nan 0.000 0.447 479 L N -0.160 121.036 121.223 -0.044 0.000 2.079 479 L HA -0.221 4.120 4.340 0.002 0.000 0.210 479 L C 2.397 179.277 176.870 0.017 0.000 1.081 479 L CA 1.595 56.433 54.840 -0.004 0.000 0.752 479 L CB -0.679 41.398 42.059 0.029 0.000 0.896 479 L HN 0.360 nan 8.230 nan 0.000 0.433 480 D N -0.168 120.247 120.400 0.025 0.000 2.097 480 D HA -0.168 4.473 4.640 0.002 0.000 0.195 480 D C 2.227 178.530 176.300 0.006 0.000 0.989 480 D CA 0.992 55.006 54.000 0.024 0.000 0.827 480 D CB -0.058 40.758 40.800 0.026 0.000 0.966 480 D HN 0.073 nan 8.370 nan 0.000 0.456 481 K N 0.473 120.865 120.400 -0.013 0.000 2.103 481 K HA -0.067 4.254 4.320 0.002 0.000 0.207 481 K C 2.267 178.857 176.600 -0.016 0.000 1.048 481 K CA 0.459 56.734 56.287 -0.021 0.000 0.930 481 K CB -0.368 32.108 32.500 -0.040 0.000 0.716 481 K HN 0.324 nan 8.250 nan 0.000 0.444 482 I N 0.566 121.127 120.570 -0.015 0.000 2.439 482 I HA -0.194 3.977 4.170 0.002 0.000 0.251 482 I C 2.015 178.136 176.117 0.007 0.000 1.139 482 I CA 0.928 62.221 61.300 -0.011 0.000 1.438 482 I CB -0.447 37.542 38.000 -0.019 0.000 1.085 482 I HN 0.081 nan 8.210 nan 0.000 0.427 483 T N 0.307 114.871 114.554 0.016 0.000 2.708 483 T HA -0.174 4.177 4.350 0.002 0.000 0.266 483 T C 1.513 176.237 174.700 0.041 0.000 1.037 483 T CA 1.586 63.705 62.100 0.031 0.000 1.146 483 T CB -0.296 68.593 68.868 0.035 0.000 0.865 483 T HN 0.288 nan 8.240 nan 0.000 0.435 484 D N 0.996 121.416 120.400 0.033 0.000 2.133 484 D HA -0.088 4.553 4.640 0.002 0.000 0.195 484 D C 2.338 178.673 176.300 0.059 0.000 0.997 484 D CA 1.363 55.388 54.000 0.041 0.000 0.840 484 D CB -0.709 40.101 40.800 0.015 0.000 0.947 484 D HN 0.346 nan 8.370 nan 0.000 0.452 485 T N 0.953 115.528 114.554 0.036 0.000 2.720 485 T HA -0.105 4.247 4.350 0.002 0.000 0.268 485 T C 2.239 176.993 174.700 0.090 0.000 1.037 485 T CA 0.573 62.704 62.100 0.052 0.000 1.144 485 T CB -0.312 68.564 68.868 0.013 0.000 0.864 485 T HN 0.118 nan 8.240 nan 0.000 0.444 486 L N 0.296 121.553 121.223 0.058 0.000 2.056 486 L HA -0.042 4.300 4.340 0.002 0.000 0.207 486 L C 2.487 179.394 176.870 0.062 0.000 1.078 486 L CA 0.855 55.725 54.840 0.049 0.000 0.749 486 L CB -0.388 41.692 42.059 0.036 0.000 0.901 486 L HN 0.234 nan 8.230 nan 0.000 0.433 487 I N -0.708 119.908 120.570 0.078 0.000 2.226 487 I HA -0.359 3.812 4.170 0.002 0.000 0.245 487 I C 2.523 178.687 176.117 0.078 0.000 1.100 487 I CA 1.627 62.974 61.300 0.079 0.000 1.374 487 I CB -1.254 36.805 38.000 0.099 0.000 1.057 487 I HN 0.471 nan 8.210 nan 0.000 0.413 488 H N 1.472 120.550 119.070 0.013 0.000 2.293 488 H HA -0.146 4.412 4.556 0.004 0.000 0.300 488 H C 2.435 177.765 175.328 0.004 0.000 1.082 488 H CA 1.587 57.639 56.048 0.008 0.000 1.308 488 H CB 0.011 29.776 29.762 0.006 0.000 1.375 488 H HN 0.213 nan 8.280 nan 0.000 0.495 489 L N 0.157 121.389 121.223 0.015 0.000 2.021 489 L HA -0.287 4.054 4.340 0.002 0.000 0.215 489 L C 3.044 179.867 176.870 -0.078 0.000 1.074 489 L CA 1.647 56.462 54.840 -0.042 0.000 0.760 489 L CB -0.426 41.645 42.059 0.019 0.000 0.889 489 L HN 0.352 nan 8.230 nan 0.000 0.433 490 M N -1.003 118.570 119.600 -0.044 0.000 2.099 490 M HA -0.156 4.325 4.480 0.002 0.000 0.262 490 M C 2.559 178.817 176.300 -0.070 0.000 1.067 490 M CA 1.780 57.056 55.300 -0.041 0.000 1.124 490 M CB -0.492 32.099 32.600 -0.016 0.000 1.353 490 M HN 0.319 nan 8.290 nan 0.000 0.410 491 A N 0.350 123.117 122.820 -0.089 0.000 1.908 491 A HA -0.163 4.159 4.320 0.002 0.000 0.218 491 A C 2.153 179.659 177.584 -0.130 0.000 1.181 491 A CA 1.526 53.503 52.037 -0.100 0.000 0.627 491 A CB -0.500 18.448 19.000 -0.087 0.000 0.818 491 A HN 0.298 nan 8.150 nan 0.000 0.445 492 K N -0.277 119.995 120.400 -0.212 0.000 2.209 492 K HA -0.011 4.311 4.320 0.002 0.000 0.204 492 K C 1.842 178.379 176.600 -0.105 0.000 1.048 492 K CA 1.105 57.274 56.287 -0.197 0.000 0.940 492 K CB -0.425 31.892 32.500 -0.305 0.000 0.729 492 K HN 0.464 nan 8.250 nan 0.000 0.451 493 A N 0.109 122.879 122.820 -0.084 0.000 2.238 493 A HA 0.228 4.549 4.320 0.002 0.000 0.208 493 A C 1.308 178.867 177.584 -0.040 0.000 1.177 493 A CA 0.986 52.993 52.037 -0.049 0.000 0.804 493 A CB -0.226 18.753 19.000 -0.034 0.000 0.823 493 A HN 0.378 nan 8.150 nan 0.000 0.482 494 G N -1.783 106.987 108.800 -0.049 0.000 2.157 494 G HA2 -0.179 3.782 3.960 0.002 0.000 0.248 494 G HA3 -0.179 3.782 3.960 0.002 0.000 0.248 494 G C -0.068 174.810 174.900 -0.038 0.000 0.979 494 G CA 0.147 45.224 45.100 -0.039 0.000 0.650 494 G HN 0.346 nan 8.290 nan 0.000 0.529 495 L N 2.319 123.516 121.223 -0.043 0.000 2.426 495 L HA 0.495 4.837 4.340 0.002 0.000 0.271 495 L C 1.740 178.576 176.870 -0.057 0.000 1.169 495 L CA 0.783 55.596 54.840 -0.043 0.000 0.836 495 L CB 0.654 42.688 42.059 -0.042 0.000 1.112 495 L HN 0.445 nan 8.230 nan 0.000 0.465 496 T N -0.134 114.386 114.554 -0.056 0.000 2.795 496 T HA 0.092 4.443 4.350 0.002 0.000 0.314 496 T C 1.452 176.080 174.700 -0.120 0.000 1.069 496 T CA -0.382 61.677 62.100 -0.069 0.000 1.071 496 T CB 0.363 69.199 68.868 -0.054 0.000 0.988 496 T HN 0.489 nan 8.240 nan 0.000 0.543 497 L N 0.496 121.632 121.223 -0.145 0.000 2.042 497 L HA -0.152 4.189 4.340 0.002 0.000 0.210 497 L C 3.274 179.852 176.870 -0.487 0.000 1.076 497 L CA 1.832 56.496 54.840 -0.293 0.000 0.749 497 L CB -0.550 41.388 42.059 -0.201 0.000 0.893 497 L HN 0.895 nan 8.230 nan 0.000 0.432 498 Q N -0.279 119.379 119.800 -0.237 0.000 2.061 498 Q HA -0.298 4.044 4.340 0.002 0.000 0.204 498 Q C 2.139 178.072 176.000 -0.113 0.000 0.984 498 Q CA 1.989 57.713 55.803 -0.133 0.000 0.846 498 Q CB -0.018 28.700 28.738 -0.034 0.000 0.902 498 Q HN 0.563 nan 8.270 nan 0.000 0.421 499 Q N -0.382 119.360 119.800 -0.096 0.000 2.224 499 Q HA -0.178 4.163 4.340 0.002 0.000 0.203 499 Q C 2.102 178.068 176.000 -0.057 0.000 0.970 499 Q CA 1.239 57.011 55.803 -0.051 0.000 0.865 499 Q CB 0.069 28.785 28.738 -0.037 0.000 0.922 499 Q HN 0.485 nan 8.270 nan 0.000 0.445 500 Q N -0.210 119.512 119.800 -0.130 0.000 2.020 500 Q HA -0.194 4.147 4.340 0.002 0.000 0.202 500 Q C 1.757 177.756 176.000 -0.002 0.000 0.982 500 Q CA 1.602 57.345 55.803 -0.100 0.000 0.838 500 Q CB -0.174 28.462 28.738 -0.169 0.000 0.899 500 Q HN 0.639 nan 8.270 nan 0.000 0.423 501 H N 0.060 119.142 119.070 0.020 0.000 2.353 501 H HA -0.112 4.445 4.556 0.002 0.000 0.300 501 H C 2.211 177.554 175.328 0.025 0.000 1.090 501 H CA 0.978 57.039 56.048 0.022 0.000 1.327 501 H CB 0.135 29.908 29.762 0.019 0.000 1.383 501 H HN 0.285 nan 8.280 nan 0.000 0.508 502 Q N 0.386 120.262 119.800 0.127 0.000 2.079 502 Q HA -0.139 4.202 4.340 0.002 0.000 0.200 502 Q C 2.393 178.437 176.000 0.074 0.000 0.974 502 Q CA 1.029 56.883 55.803 0.085 0.000 0.840 502 Q CB 0.027 28.798 28.738 0.055 0.000 0.898 502 Q HN 0.374 nan 8.270 nan 0.000 0.430 503 R N 0.406 120.944 120.500 0.063 0.000 2.075 503 R HA -0.118 4.223 4.340 0.002 0.000 0.226 503 R C 2.253 178.599 176.300 0.077 0.000 1.114 503 R CA 0.583 56.721 56.100 0.064 0.000 0.972 503 R CB -0.184 30.143 30.300 0.045 0.000 0.869 503 R HN 0.190 nan 8.270 nan 0.000 0.437 504 L N 1.004 122.276 121.223 0.081 0.000 1.990 504 L HA -0.172 4.169 4.340 0.002 0.000 0.213 504 L C 2.242 179.162 176.870 0.083 0.000 1.072 504 L CA 2.402 57.292 54.840 0.084 0.000 0.755 504 L CB -0.844 41.275 42.059 0.099 0.000 0.889 504 L HN 0.259 nan 8.230 nan 0.000 0.432 505 A N -1.261 121.610 122.820 0.084 0.000 1.877 505 A HA -0.271 4.050 4.320 0.002 0.000 0.216 505 A C 2.176 179.807 177.584 0.080 0.000 1.186 505 A CA 1.843 53.924 52.037 0.073 0.000 0.620 505 A CB -0.665 18.374 19.000 0.065 0.000 0.822 505 A HN 0.682 nan 8.150 nan 0.000 0.443 506 Q N -0.393 119.459 119.800 0.087 0.000 2.096 506 Q HA -0.135 4.206 4.340 0.002 0.000 0.204 506 Q C 2.078 178.158 176.000 0.134 0.000 0.982 506 Q CA 1.638 57.502 55.803 0.101 0.000 0.850 506 Q CB -0.359 28.436 28.738 0.096 0.000 0.901 506 Q HN 0.686 nan 8.270 nan 0.000 0.422 507 L N 0.016 121.324 121.223 0.141 0.000 2.056 507 L HA -0.163 4.178 4.340 0.002 0.000 0.207 507 L C 2.231 179.200 176.870 0.165 0.000 1.078 507 L CA 0.846 55.796 54.840 0.184 0.000 0.749 507 L CB -0.357 41.786 42.059 0.140 0.000 0.901 507 L HN 0.279 nan 8.230 nan 0.000 0.433 508 L N -0.536 120.754 121.223 0.112 0.000 2.141 508 L HA -0.196 4.145 4.340 0.002 0.000 0.209 508 L C 2.422 179.339 176.870 0.078 0.000 1.094 508 L CA 0.927 55.820 54.840 0.088 0.000 0.763 508 L CB -0.362 41.736 42.059 0.065 0.000 0.908 508 L HN 0.310 nan 8.230 nan 0.000 0.437 509 L N -0.447 120.825 121.223 0.083 0.000 2.217 509 L HA -0.152 4.189 4.340 0.002 0.000 0.211 509 L C 2.367 179.292 176.870 0.092 0.000 1.107 509 L CA 0.933 55.806 54.840 0.055 0.000 0.783 509 L CB -0.182 41.915 42.059 0.064 0.000 0.919 509 L HN 0.239 nan 8.230 nan 0.000 0.442 510 I N -0.376 120.301 120.570 0.179 0.000 2.493 510 I HA -0.268 3.903 4.170 0.002 0.000 0.254 510 I C 2.245 178.471 176.117 0.182 0.000 1.160 510 I CA 0.903 62.355 61.300 0.255 0.000 1.445 510 I CB -0.086 38.011 38.000 0.163 0.000 1.086 510 I HN 0.234 nan 8.210 nan 0.000 0.433 511 L N 0.018 121.317 121.223 0.128 0.000 2.131 511 L HA -0.203 4.138 4.340 0.002 0.000 0.210 511 L C 2.726 179.615 176.870 0.032 0.000 1.092 511 L CA 1.505 56.398 54.840 0.088 0.000 0.759 511 L CB -0.696 41.405 42.059 0.071 0.000 0.903 511 L HN 0.342 nan 8.230 nan 0.000 0.435 512 S N -0.632 115.046 115.700 -0.036 0.000 2.402 512 S HA -0.200 4.271 4.470 0.002 0.000 0.229 512 S C 1.789 176.311 174.600 -0.130 0.000 1.021 512 S CA 1.060 59.193 58.200 -0.112 0.000 0.974 512 S CB -0.297 62.794 63.200 -0.181 0.000 0.800 512 S HN 0.534 nan 8.310 nan 0.000 0.484 513 H N 0.857 119.939 119.070 0.020 0.000 2.389 513 H HA 0.140 4.697 4.556 0.002 0.000 0.299 513 H C 2.035 177.399 175.328 0.060 0.000 1.081 513 H CA 1.789 57.861 56.048 0.040 0.000 1.345 513 H CB -0.257 29.499 29.762 -0.010 0.000 1.393 513 H HN 0.368 nan 8.280 nan 0.000 0.520 514 I N 0.378 121.031 120.570 0.139 0.000 2.208 514 I HA -0.276 3.895 4.170 0.002 0.000 0.245 514 I C 2.609 178.752 176.117 0.043 0.000 1.097 514 I CA 1.147 62.491 61.300 0.073 0.000 1.363 514 I CB -0.130 37.911 38.000 0.068 0.000 1.051 514 I HN 0.133 nan 8.210 nan 0.000 0.413 515 R N 0.579 121.106 120.500 0.045 0.000 2.083 515 R HA -0.270 4.072 4.340 0.002 0.000 0.237 515 R C 2.426 178.767 176.300 0.069 0.000 1.137 515 R CA 1.977 58.096 56.100 0.030 0.000 0.951 515 R CB -0.785 29.529 30.300 0.025 0.000 0.851 515 R HN 0.372 nan 8.270 nan 0.000 0.434 516 H N -0.113 118.951 119.070 -0.010 0.000 2.289 516 H HA -0.105 4.452 4.556 0.002 0.000 0.296 516 H C 1.876 177.210 175.328 0.010 0.000 1.091 516 H CA 2.657 58.707 56.048 0.004 0.000 1.274 516 H CB -0.228 29.547 29.762 0.022 0.000 1.364 516 H HN 0.213 nan 8.280 nan 0.000 0.490 517 M N -1.030 118.552 119.600 -0.029 0.000 2.108 517 M HA -0.200 4.281 4.480 0.002 0.000 0.261 517 M C 2.656 178.899 176.300 -0.096 0.000 1.066 517 M CA 1.806 57.050 55.300 -0.094 0.000 1.107 517 M CB -0.340 32.247 32.600 -0.022 0.000 1.356 517 M HN 0.325 nan 8.290 nan 0.000 0.406 518 S N 0.691 116.340 115.700 -0.084 0.000 2.356 518 S HA -0.153 4.318 4.470 0.002 0.000 0.223 518 S C 1.617 176.163 174.600 -0.091 0.000 1.032 518 S CA 1.580 59.705 58.200 -0.124 0.000 1.005 518 S CB -0.304 62.799 63.200 -0.162 0.000 0.867 518 S HN 0.446 nan 8.310 nan 0.000 0.449 519 N N 1.545 120.206 118.700 -0.064 0.000 2.084 519 N HA -0.054 4.687 4.740 0.002 0.000 0.190 519 N C 1.688 177.174 175.510 -0.039 0.000 1.030 519 N CA 1.092 54.122 53.050 -0.033 0.000 0.849 519 N CB -0.409 38.074 38.487 -0.006 0.000 1.012 519 N HN 0.358 nan 8.380 nan 0.000 0.423 520 K N 0.642 120.975 120.400 -0.112 0.000 2.063 520 K HA -0.048 4.274 4.320 0.002 0.000 0.208 520 K C 2.058 178.667 176.600 0.016 0.000 1.048 520 K CA 1.141 57.378 56.287 -0.083 0.000 0.928 520 K CB -0.988 31.407 32.500 -0.175 0.000 0.713 520 K HN 0.305 nan 8.250 nan 0.000 0.442 521 G N 0.992 109.797 108.800 0.008 0.000 2.394 521 G HA2 -0.203 3.758 3.960 0.002 0.000 0.215 521 G HA3 -0.203 3.758 3.960 0.002 0.000 0.215 521 G C 1.541 176.503 174.900 0.104 0.000 1.165 521 G CA 0.453 45.586 45.100 0.055 0.000 0.784 521 G HN 0.088 nan 8.290 nan 0.000 0.535 522 M N 0.748 120.400 119.600 0.087 0.000 2.106 522 M HA -0.065 4.416 4.480 0.002 0.000 0.259 522 M C 2.284 178.767 176.300 0.306 0.000 1.068 522 M CA 1.098 56.528 55.300 0.217 0.000 1.100 522 M CB -1.209 31.531 32.600 0.232 0.000 1.351 522 M HN 0.375 nan 8.290 nan 0.000 0.404 523 E N -1.062 119.249 120.200 0.184 0.000 2.097 523 E HA -0.268 4.083 4.350 0.002 0.000 0.196 523 E C 1.984 178.705 176.600 0.201 0.000 1.000 523 E CA 1.565 58.055 56.400 0.150 0.000 0.804 523 E CB -0.288 29.449 29.700 0.061 0.000 0.740 523 E HN 0.652 nan 8.360 nan 0.000 0.454 524 H N 0.000 119.128 119.070 0.096 0.000 2.357 524 H HA -0.042 4.516 4.556 0.002 0.000 0.301 524 H C 2.172 177.563 175.328 0.105 0.000 1.082 524 H CA 0.992 57.090 56.048 0.085 0.000 1.342 524 H CB 0.173 29.973 29.762 0.063 0.000 1.389 524 H HN 0.056 nan 8.280 nan 0.000 0.511 525 L N -0.656 120.736 121.223 0.282 0.000 2.156 525 L HA -0.168 4.173 4.340 0.002 0.000 0.208 525 L C 1.924 178.878 176.870 0.141 0.000 1.095 525 L CA 0.826 55.765 54.840 0.165 0.000 0.770 525 L CB -0.390 41.749 42.059 0.133 0.000 0.914 525 L HN 0.358 nan 8.230 nan 0.000 0.439 526 Y N 0.129 120.504 120.300 0.125 0.000 2.314 526 Y HA -0.200 4.351 4.550 0.002 0.000 0.293 526 Y C 2.876 178.825 175.900 0.082 0.000 1.129 526 Y CA 1.451 59.609 58.100 0.097 0.000 1.201 526 Y CB -0.091 38.420 38.460 0.085 0.000 0.999 526 Y HN 0.199 nan 8.280 nan 0.000 0.541 527 S N 0.555 116.409 115.700 0.255 0.000 2.723 527 S HA -0.096 4.375 4.470 0.002 0.000 0.231 527 S C 0.823 175.504 174.600 0.135 0.000 0.967 527 S CA 0.630 58.926 58.200 0.160 0.000 0.958 527 S CB -1.098 62.166 63.200 0.107 0.000 0.778 527 S HN 0.546 nan 8.310 nan 0.000 0.537 528 M N -1.212 118.467 119.600 0.131 0.000 4.494 528 M HA 0.500 4.981 4.480 0.002 0.000 0.546 528 M C -0.924 175.406 176.300 0.050 0.000 2.065 528 M CA -0.531 54.823 55.300 0.091 0.000 0.552 528 M CB 0.599 33.264 32.600 0.108 0.000 1.463 528 M HN -0.177 nan 8.290 nan 0.000 0.596 529 K N 1.410 121.837 120.400 0.045 0.000 2.172 529 K HA 0.494 4.815 4.320 0.002 0.000 0.276 529 K C -0.523 176.081 176.600 0.007 0.000 1.013 529 K CA -0.277 56.011 56.287 0.003 0.000 0.913 529 K CB 1.938 34.432 32.500 -0.010 0.000 1.055 529 K HN 0.579 nan 8.250 nan 0.000 0.461 530 C N 3.384 122.678 119.300 -0.010 0.000 2.679 530 C HA 0.125 4.586 4.460 0.002 0.000 0.417 530 C C 1.908 176.900 174.990 0.003 0.000 1.302 530 C CA 0.056 59.071 59.018 -0.005 0.000 1.973 530 C CB 0.543 28.274 27.740 -0.014 0.000 2.715 530 C HN 0.944 nan 8.230 nan 0.000 0.628 531 K N 1.311 121.716 120.400 0.009 0.000 2.079 531 K HA 0.124 4.445 4.320 0.002 0.000 0.214 531 K C 1.515 178.122 176.600 0.011 0.000 1.024 531 K CA 1.150 57.446 56.287 0.014 0.000 0.948 531 K CB -1.443 31.067 32.500 0.017 0.000 0.830 531 K HN 0.879 nan 8.250 nan 0.000 0.452 532 N N 1.092 119.798 118.700 0.009 0.000 2.906 532 N HA 0.403 5.145 4.740 0.002 0.000 0.282 532 N C -0.123 175.389 175.510 0.004 0.000 1.293 532 N CA 0.586 53.641 53.050 0.008 0.000 1.059 532 N CB -0.547 37.944 38.487 0.007 0.000 1.388 532 N HN 0.437 nan 8.380 nan 0.000 0.533 533 V N -0.288 119.627 119.914 0.001 0.000 2.630 533 V HA 0.746 4.867 4.120 0.002 0.000 0.305 533 V C 0.711 176.804 176.094 -0.002 0.000 1.046 533 V CA -0.818 61.478 62.300 -0.006 0.000 0.934 533 V CB 1.271 33.083 31.823 -0.018 0.000 1.003 533 V HN 0.651 nan 8.190 nan 0.000 0.451 534 V N 7.174 127.085 119.914 -0.005 0.000 2.539 534 V HA 0.277 4.398 4.120 0.002 0.000 0.300 534 V C -1.793 174.301 176.094 -0.000 0.000 1.019 534 V CA -0.635 61.666 62.300 0.002 0.000 1.160 534 V CB -0.756 31.064 31.823 -0.005 0.000 0.901 534 V HN 0.849 nan 8.190 nan 0.000 0.481 535 P HA 0.001 nan 4.420 nan 0.000 0.267 535 P C 1.122 178.439 177.300 0.028 0.000 1.195 535 P CA -0.163 62.959 63.100 0.038 0.000 0.773 535 P CB 0.673 32.422 31.700 0.082 0.000 0.837 536 L N 1.852 123.079 121.223 0.006 0.000 2.046 536 L HA -0.224 4.117 4.340 0.002 0.000 0.208 536 L C 2.070 178.946 176.870 0.010 0.000 1.077 536 L CA 1.709 56.515 54.840 -0.056 0.000 0.747 536 L CB -0.586 41.404 42.059 -0.115 0.000 0.896 536 L HN 0.422 nan 8.230 nan 0.000 0.432 537 Y N 1.319 121.613 120.300 -0.009 0.000 2.102 537 Y HA -0.370 4.182 4.550 0.003 0.000 0.280 537 Y C 2.237 178.143 175.900 0.009 0.000 1.178 537 Y CA 2.316 60.431 58.100 0.024 0.000 1.146 537 Y CB -0.228 38.272 38.460 0.067 0.000 0.968 537 Y HN 0.337 nan 8.280 nan 0.000 0.504 538 D N -0.139 120.396 120.400 0.225 0.000 2.117 538 D HA -0.174 4.467 4.640 0.002 0.000 0.198 538 D C 2.153 178.460 176.300 0.010 0.000 0.982 538 D CA 1.357 55.436 54.000 0.131 0.000 0.828 538 D CB -0.684 40.184 40.800 0.113 0.000 0.967 538 D HN 0.399 nan 8.370 nan 0.000 0.464 539 L N 0.349 121.556 121.223 -0.026 0.000 2.017 539 L HA -0.150 4.191 4.340 0.002 0.000 0.208 539 L C 1.940 178.753 176.870 -0.095 0.000 1.073 539 L CA 1.287 56.086 54.840 -0.068 0.000 0.745 539 L CB -0.467 41.532 42.059 -0.100 0.000 0.894 539 L HN -0.028 nan 8.230 nan 0.000 0.432 540 L N -0.975 120.173 121.223 -0.125 0.000 2.012 540 L HA -0.214 4.127 4.340 0.002 0.000 0.210 540 L C 2.473 179.255 176.870 -0.146 0.000 1.073 540 L CA 1.836 56.590 54.840 -0.143 0.000 0.748 540 L CB -1.596 40.356 42.059 -0.177 0.000 0.891 540 L HN 0.394 nan 8.230 nan 0.000 0.431 541 L N 0.167 121.274 121.223 -0.192 0.000 2.012 541 L HA -0.222 4.120 4.340 0.002 0.000 0.210 541 L C 2.578 179.399 176.870 -0.082 0.000 1.073 541 L CA 2.223 56.968 54.840 -0.159 0.000 0.748 541 L CB -0.806 41.177 42.059 -0.127 0.000 0.891 541 L HN 0.478 nan 8.230 nan 0.000 0.431 542 E N -0.382 119.782 120.200 -0.060 0.000 2.085 542 E HA -0.280 4.071 4.350 0.002 0.000 0.194 542 E C 1.994 178.549 176.600 -0.076 0.000 0.994 542 E CA 2.261 58.628 56.400 -0.055 0.000 0.801 542 E CB -0.546 29.130 29.700 -0.040 0.000 0.743 542 E HN 0.593 nan 8.360 nan 0.000 0.453 543 M N -0.325 119.228 119.600 -0.078 0.000 2.200 543 M HA -0.009 4.472 4.480 0.002 0.000 0.265 543 M C 2.230 178.486 176.300 -0.074 0.000 1.066 543 M CA 1.074 56.325 55.300 -0.081 0.000 1.127 543 M CB -0.112 32.444 32.600 -0.074 0.000 1.379 543 M HN 0.190 nan 8.290 nan 0.000 0.420 544 L N -0.436 120.750 121.223 -0.061 0.000 2.109 544 L HA -0.131 4.210 4.340 0.002 0.000 0.207 544 L C 1.025 177.860 176.870 -0.058 0.000 1.086 544 L CA 0.556 55.373 54.840 -0.040 0.000 0.760 544 L CB -0.365 41.677 42.059 -0.028 0.000 0.910 544 L HN 0.157 nan 8.230 nan 0.000 0.437 545 D N 1.335 121.694 120.400 -0.069 0.000 2.671 545 D HA 0.170 4.811 4.640 0.002 0.000 0.228 545 D C 0.139 176.383 176.300 -0.093 0.000 1.102 545 D CA -0.055 53.908 54.000 -0.063 0.000 1.044 545 D CB 0.058 40.832 40.800 -0.043 0.000 1.113 545 D HN 0.136 nan 8.370 nan 0.000 0.480 546 A N 3.324 126.080 122.820 -0.107 0.000 2.388 546 A HA 0.338 4.659 4.320 0.002 0.000 0.257 546 A C 0.564 178.081 177.584 -0.111 0.000 1.095 546 A CA -0.560 51.370 52.037 -0.178 0.000 0.791 546 A CB 0.175 19.082 19.000 -0.156 0.000 1.029 546 A HN 0.723 nan 8.150 nan 0.000 0.489 547 H N 0.276 119.288 119.070 -0.097 0.000 2.534 547 H HA 0.536 5.092 4.556 0.000 0.000 0.364 547 H C -0.458 174.814 175.328 -0.093 0.000 1.328 547 H CA -0.724 55.271 56.048 -0.088 0.000 1.415 547 H CB 0.815 30.522 29.762 -0.092 0.000 1.573 547 H HN 0.610 nan 8.280 nan 0.000 0.601 548 R N 0.674 121.284 120.500 0.183 0.000 2.700 548 R HA 0.210 4.551 4.340 0.002 0.000 0.399 548 R C 1.044 177.394 176.300 0.083 0.000 1.115 548 R CA -0.103 56.062 56.100 0.109 0.000 1.058 548 R CB 0.337 30.668 30.300 0.052 0.000 1.389 548 R HN 0.549 nan 8.270 nan 0.000 0.582 549 L N -0.673 120.582 121.223 0.053 0.000 2.270 549 L HA 0.034 4.376 4.340 0.002 0.000 0.210 549 L C 0.943 177.927 176.870 0.190 0.000 1.104 549 L CA 0.926 55.741 54.840 -0.042 0.000 0.804 549 L CB -0.136 41.667 42.059 -0.427 0.000 0.937 549 L HN 0.386 nan 8.230 nan 0.000 0.450 550 H N 0.523 119.656 119.070 0.104 0.000 2.770 550 H HA 0.405 4.961 4.556 0.000 0.000 0.315 550 H C 0.835 176.197 175.328 0.056 0.000 1.127 550 H CA -0.557 55.541 56.048 0.083 0.000 1.155 550 H CB 0.111 29.940 29.762 0.112 0.000 1.397 550 H HN 0.315 nan 8.280 nan 0.000 0.538 551 A N 0.000 122.907 122.820 0.144 0.000 2.254 551 A HA 0.000 4.321 4.320 0.002 0.000 0.244 551 A CA 0.000 52.087 52.037 0.084 0.000 0.836 551 A CB 0.000 19.034 19.000 0.057 0.000 0.831 551 A HN 0.000 nan 8.150 nan 0.000 0.486