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 3dt3_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 SGVYTFXXST LKSLEEKDHI HRVLDKITDT LIHLMAKAGL TLQQQHQRLA DATA SEQUENCE QLLLILSHIR HMSNKGMEHL YSMKCXNVVP LYDLLLEMLD AHR 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 0.000 176.896 176.870 0.043 0.000 1.165 306 L CA 0.000 54.866 54.840 0.044 0.000 0.813 306 L CB 0.000 42.091 42.059 0.054 0.000 0.961 307 A N 3.056 125.914 122.820 0.064 0.000 2.076 307 A HA -0.116 4.207 4.320 0.005 0.000 0.220 307 A C 1.400 178.984 177.584 -0.001 0.000 1.160 307 A CA 1.490 53.546 52.037 0.032 0.000 0.653 307 A CB -0.388 18.640 19.000 0.047 0.000 0.801 307 A HN 0.596 nan 8.150 nan 0.000 0.455 308 L N -0.286 120.936 121.223 -0.001 0.000 2.450 308 L HA -0.057 4.286 4.340 0.005 0.000 0.224 308 L C 1.868 178.729 176.870 -0.016 0.000 1.149 308 L CA 1.673 56.498 54.840 -0.024 0.000 0.816 308 L CB -0.302 41.746 42.059 -0.017 0.000 0.932 308 L HN 0.266 nan 8.230 nan 0.000 0.449 309 S N -1.303 114.392 115.700 -0.008 0.000 2.554 309 S HA 0.272 4.745 4.470 0.005 0.000 0.226 309 S C 0.392 174.982 174.600 -0.017 0.000 0.980 309 S CA -0.478 57.716 58.200 -0.010 0.000 0.939 309 S CB 0.193 63.391 63.200 -0.003 0.000 0.832 309 S HN -0.004 nan 8.310 nan 0.000 0.486 310 L N 3.184 124.395 121.223 -0.021 0.000 2.417 310 L HA 0.278 4.622 4.340 0.005 0.000 0.268 310 L C 1.283 178.127 176.870 -0.044 0.000 1.158 310 L CA 0.200 55.023 54.840 -0.028 0.000 0.819 310 L CB 0.105 42.148 42.059 -0.027 0.000 1.112 310 L HN 0.204 nan 8.230 nan 0.000 0.458 311 T N -0.678 113.843 114.554 -0.055 0.000 2.788 311 T HA 0.466 4.820 4.350 0.005 0.000 0.280 311 T C 1.264 175.891 174.700 -0.122 0.000 0.984 311 T CA -0.147 61.899 62.100 -0.090 0.000 0.972 311 T CB 0.789 69.600 68.868 -0.094 0.000 1.039 311 T HN 0.601 nan 8.240 nan 0.000 0.530 312 A N 0.708 123.398 122.820 -0.217 0.000 1.877 312 A HA -0.079 4.245 4.320 0.005 0.000 0.216 312 A C 2.076 179.553 177.584 -0.179 0.000 1.186 312 A CA 1.726 53.608 52.037 -0.258 0.000 0.620 312 A CB -1.072 17.580 19.000 -0.580 0.000 0.822 312 A HN 0.911 nan 8.150 nan 0.000 0.443 313 D N -0.564 119.719 120.400 -0.194 0.000 2.144 313 D HA -0.126 4.517 4.640 0.005 0.000 0.200 313 D C 2.178 178.457 176.300 -0.035 0.000 0.978 313 D CA 1.387 55.352 54.000 -0.060 0.000 0.833 313 D CB -0.371 40.414 40.800 -0.025 0.000 0.961 313 D HN 0.634 nan 8.370 nan 0.000 0.470 314 Q N -0.202 119.570 119.800 -0.048 0.000 2.079 314 Q HA -0.127 4.216 4.340 0.005 0.000 0.200 314 Q C 2.105 178.089 176.000 -0.026 0.000 0.974 314 Q CA 1.080 56.865 55.803 -0.029 0.000 0.840 314 Q CB -0.097 28.623 28.738 -0.030 0.000 0.898 314 Q HN 0.162 nan 8.270 nan 0.000 0.430 315 M N 0.086 119.664 119.600 -0.037 0.000 2.067 315 M HA -0.149 4.334 4.480 0.005 0.000 0.260 315 M C 1.955 178.244 176.300 -0.018 0.000 1.069 315 M CA 1.482 56.764 55.300 -0.030 0.000 1.117 315 M CB -0.365 32.213 32.600 -0.037 0.000 1.334 315 M HN 0.018 nan 8.290 nan 0.000 0.407 316 V N -0.454 119.451 119.914 -0.014 0.000 2.282 316 V HA -0.301 3.822 4.120 0.005 0.000 0.249 316 V C 2.573 178.671 176.094 0.006 0.000 1.057 316 V CA 2.275 64.577 62.300 0.003 0.000 1.032 316 V CB -1.210 30.628 31.823 0.025 0.000 0.645 316 V HN 0.726 nan 8.190 nan 0.000 0.447 317 S N -0.675 115.029 115.700 0.007 0.000 2.383 317 S HA -0.136 4.337 4.470 0.005 0.000 0.227 317 S C 2.081 176.689 174.600 0.013 0.000 1.026 317 S CA 1.476 59.683 58.200 0.012 0.000 0.981 317 S CB -0.281 62.925 63.200 0.011 0.000 0.818 317 S HN 0.622 nan 8.310 nan 0.000 0.472 318 A N 1.233 124.056 122.820 0.005 0.000 1.930 318 A HA 0.118 4.441 4.320 0.005 0.000 0.217 318 A C 2.153 179.745 177.584 0.013 0.000 1.175 318 A CA 1.174 53.213 52.037 0.004 0.000 0.627 318 A CB -0.636 18.358 19.000 -0.009 0.000 0.815 318 A HN 0.572 nan 8.150 nan 0.000 0.443 319 L N -0.692 120.539 121.223 0.014 0.000 2.109 319 L HA -0.123 4.220 4.340 0.005 0.000 0.207 319 L C 2.513 179.425 176.870 0.070 0.000 1.086 319 L CA 0.767 55.634 54.840 0.045 0.000 0.760 319 L CB -0.562 41.512 42.059 0.024 0.000 0.910 319 L HN 0.354 nan 8.230 nan 0.000 0.437 320 L N -0.332 120.914 121.223 0.038 0.000 2.012 320 L HA -0.248 4.096 4.340 0.005 0.000 0.210 320 L C 2.287 179.190 176.870 0.056 0.000 1.073 320 L CA 1.206 56.069 54.840 0.040 0.000 0.748 320 L CB -0.698 41.378 42.059 0.028 0.000 0.891 320 L HN 0.288 nan 8.230 nan 0.000 0.431 321 D N 0.321 120.752 120.400 0.051 0.000 2.149 321 D HA -0.174 4.469 4.640 0.005 0.000 0.198 321 D C 2.108 178.456 176.300 0.080 0.000 0.990 321 D CA 1.550 55.583 54.000 0.054 0.000 0.839 321 D CB -0.026 40.798 40.800 0.039 0.000 0.948 321 D HN 0.347 nan 8.370 nan 0.000 0.460 322 A N 0.753 123.637 122.820 0.107 0.000 2.209 322 A HA -0.080 4.243 4.320 0.005 0.000 0.212 322 A C 0.959 178.715 177.584 0.286 0.000 1.158 322 A CA 0.303 52.447 52.037 0.178 0.000 0.742 322 A CB -0.062 19.027 19.000 0.149 0.000 0.790 322 A HN -0.042 nan 8.150 nan 0.000 0.472 323 E N 1.610 121.919 120.200 0.181 0.000 2.465 323 E HA 0.126 4.479 4.350 0.005 0.000 0.260 323 E C -2.100 174.544 176.600 0.073 0.000 0.980 323 E CA -1.206 55.254 56.400 0.099 0.000 0.927 323 E CB 0.369 30.098 29.700 0.049 0.000 0.934 323 E HN 0.377 nan 8.360 nan 0.000 0.459 324 P HA 0.247 nan 4.420 nan 0.000 0.274 324 P C -2.374 174.891 177.300 -0.058 0.000 1.246 324 P CA -1.140 61.961 63.100 0.002 0.000 0.795 324 P CB -0.190 31.497 31.700 -0.022 0.000 1.006 325 P HA 0.336 nan 4.420 nan 0.000 0.276 325 P C -0.305 176.925 177.300 -0.116 0.000 1.252 325 P CA -0.332 62.693 63.100 -0.125 0.000 0.802 325 P CB 0.720 32.309 31.700 -0.184 0.000 1.035 326 I N 1.266 121.807 120.570 -0.048 0.000 2.301 326 I HA 0.151 4.324 4.170 0.005 0.000 0.292 326 I C 0.736 176.852 176.117 -0.003 0.000 1.046 326 I CA -0.462 60.815 61.300 -0.039 0.000 1.282 326 I CB 0.150 38.128 38.000 -0.037 0.000 1.409 326 I HN 0.092 nan 8.210 nan 0.000 0.484 327 L N 6.491 127.708 121.223 -0.011 0.000 2.456 327 L HA 0.364 4.707 4.340 0.005 0.000 0.257 327 L C -0.582 176.341 176.870 0.089 0.000 1.162 327 L CA -0.524 54.364 54.840 0.079 0.000 0.808 327 L CB 0.575 42.672 42.059 0.063 0.000 1.136 327 L HN 0.409 nan 8.230 nan 0.000 0.466 328 Y N -0.555 119.754 120.300 0.015 0.000 2.496 328 Y HA 0.183 4.736 4.550 0.004 0.000 0.331 328 Y C 0.623 176.545 175.900 0.037 0.000 1.140 328 Y CA -0.271 57.843 58.100 0.024 0.000 1.166 328 Y CB 2.054 40.523 38.460 0.017 0.000 1.249 328 Y HN 0.473 nan 8.280 nan 0.000 0.479 329 S N 1.370 117.172 115.700 0.170 0.000 2.549 329 S HA 0.039 4.512 4.470 0.005 0.000 0.279 329 S C -0.356 174.327 174.600 0.137 0.000 1.321 329 S CA -0.623 57.653 58.200 0.128 0.000 1.054 329 S CB 0.087 63.349 63.200 0.102 0.000 0.899 329 S HN 0.575 nan 8.310 nan 0.000 0.497 330 E N 3.323 123.581 120.200 0.098 0.000 2.159 330 E HA 0.265 4.618 4.350 0.005 0.000 0.272 330 E C -0.553 176.089 176.600 0.071 0.000 1.138 330 E CA 0.175 56.620 56.400 0.076 0.000 0.915 330 E CB 0.066 29.798 29.700 0.053 0.000 1.028 330 E HN 0.641 nan 8.360 nan 0.000 0.423 331 Y N 1.625 121.969 120.300 0.074 0.000 2.373 331 Y HA 0.208 4.761 4.550 0.005 0.000 0.336 331 Y C -0.455 175.479 175.900 0.057 0.000 0.979 331 Y CA -1.692 56.454 58.100 0.077 0.000 1.080 331 Y CB 1.343 39.863 38.460 0.100 0.000 1.190 331 Y HN 0.388 nan 8.280 nan 0.000 0.446 332 D N 5.595 126.026 120.400 0.051 0.000 2.435 332 D HA 0.329 4.972 4.640 0.005 0.000 0.230 332 D C -1.665 174.667 176.300 0.052 0.000 1.215 332 D CA -2.456 51.569 54.000 0.041 0.000 0.947 332 D CB 1.396 42.215 40.800 0.031 0.000 1.048 332 D HN 0.318 nan 8.370 nan 0.000 0.512 333 P HA 0.047 nan 4.420 nan 0.000 0.236 333 P C 1.126 178.451 177.300 0.043 0.000 1.177 333 P CA 0.721 63.852 63.100 0.052 0.000 0.773 333 P CB 0.158 31.885 31.700 0.044 0.000 0.878 334 T N -1.883 112.692 114.554 0.034 0.000 3.067 334 T HA 0.150 4.504 4.350 0.005 0.000 0.261 334 T C 1.301 176.021 174.700 0.034 0.000 1.110 334 T CA 0.557 62.675 62.100 0.029 0.000 1.113 334 T CB -0.685 68.195 68.868 0.020 0.000 0.917 334 T HN 0.183 nan 8.240 nan 0.000 0.499 335 R N 1.847 122.371 120.500 0.041 0.000 2.490 335 R HA 0.579 4.922 4.340 0.005 0.000 0.278 335 R C -2.589 173.750 176.300 0.065 0.000 1.069 335 R CA -1.629 54.496 56.100 0.043 0.000 1.080 335 R CB -1.139 29.183 30.300 0.036 0.000 1.030 335 R HN 0.305 nan 8.270 nan 0.000 0.491 336 P HA 0.142 nan 4.420 nan 0.000 0.269 336 P C 0.044 177.421 177.300 0.128 0.000 1.215 336 P CA -0.427 62.726 63.100 0.087 0.000 0.780 336 P CB 0.262 31.995 31.700 0.055 0.000 0.898 337 F N 1.416 121.368 119.950 0.003 0.000 2.407 337 F HA -0.116 4.414 4.527 0.005 0.000 0.299 337 F C 2.056 177.855 175.800 -0.001 0.000 1.097 337 F CA 1.236 59.237 58.000 0.002 0.000 1.422 337 F CB -0.325 38.677 39.000 0.004 0.000 1.067 337 F HN 0.179 nan 8.300 nan 0.000 0.539 338 S N 0.504 116.205 115.700 0.002 0.000 2.377 338 S HA -0.274 4.199 4.470 0.005 0.000 0.224 338 S C 1.748 176.259 174.600 -0.148 0.000 1.042 338 S CA 1.809 59.964 58.200 -0.074 0.000 1.086 338 S CB -1.026 62.168 63.200 -0.009 0.000 0.995 338 S HN 0.563 nan 8.310 nan 0.000 0.428 339 E N 0.265 120.408 120.200 -0.096 0.000 2.705 339 E HA 0.556 4.909 4.350 0.005 0.000 0.272 339 E C -0.093 176.431 176.600 -0.126 0.000 1.528 339 E CA 0.342 56.687 56.400 -0.092 0.000 1.750 339 E CB -0.905 28.767 29.700 -0.047 0.000 1.439 339 E HN 0.616 nan 8.360 nan 0.000 0.449 340 A N 0.858 123.541 122.820 -0.228 0.000 2.611 340 A HA 0.558 4.881 4.320 0.005 0.000 0.282 340 A C 0.199 177.573 177.584 -0.350 0.000 1.114 340 A CA -0.010 51.873 52.037 -0.256 0.000 0.800 340 A CB 0.432 19.282 19.000 -0.250 0.000 1.325 340 A HN 0.793 nan 8.150 nan 0.000 0.411 341 S N 2.674 118.246 115.700 -0.213 0.000 2.510 341 S HA 0.333 4.806 4.470 0.005 0.000 0.279 341 S C 1.241 175.745 174.600 -0.159 0.000 1.284 341 S CA -0.230 57.859 58.200 -0.184 0.000 1.059 341 S CB 0.476 63.609 63.200 -0.112 0.000 0.901 341 S HN 0.633 nan 8.310 nan 0.000 0.491 342 M N 2.313 121.821 119.600 -0.153 0.000 2.080 342 M HA -0.132 4.351 4.480 0.005 0.000 0.260 342 M C 2.184 178.439 176.300 -0.074 0.000 1.068 342 M CA 1.797 57.047 55.300 -0.083 0.000 1.109 342 M CB -0.408 32.168 32.600 -0.041 0.000 1.342 342 M HN 0.826 nan 8.290 nan 0.000 0.405 343 M N 0.255 119.817 119.600 -0.063 0.000 2.149 343 M HA -0.097 4.386 4.480 0.005 0.000 0.261 343 M C 1.947 178.227 176.300 -0.034 0.000 1.064 343 M CA 1.897 57.172 55.300 -0.040 0.000 1.102 343 M CB -1.014 31.569 32.600 -0.028 0.000 1.369 343 M HN 0.308 nan 8.290 nan 0.000 0.408 344 G N -0.321 108.455 108.800 -0.041 0.000 2.421 344 G HA2 -0.184 3.779 3.960 0.005 0.000 0.216 344 G HA3 -0.184 3.779 3.960 0.005 0.000 0.216 344 G C 1.503 176.391 174.900 -0.019 0.000 1.171 344 G CA 1.073 46.155 45.100 -0.029 0.000 0.775 344 G HN 0.492 nan 8.290 nan 0.000 0.543 345 L N -0.033 121.174 121.223 -0.026 0.000 2.017 345 L HA -0.034 4.309 4.340 0.005 0.000 0.208 345 L C 2.918 179.782 176.870 -0.009 0.000 1.073 345 L CA 0.727 55.563 54.840 -0.006 0.000 0.745 345 L CB -0.439 41.623 42.059 0.006 0.000 0.894 345 L HN 0.188 nan 8.230 nan 0.000 0.432 346 L N -1.167 120.029 121.223 -0.046 0.000 2.141 346 L HA -0.147 4.196 4.340 0.005 0.000 0.209 346 L C 2.584 179.469 176.870 0.024 0.000 1.094 346 L CA 1.103 55.914 54.840 -0.048 0.000 0.763 346 L CB -0.949 41.027 42.059 -0.139 0.000 0.908 346 L HN 0.251 nan 8.230 nan 0.000 0.437 347 T N -0.507 114.058 114.554 0.018 0.000 2.674 347 T HA -0.198 4.155 4.350 0.005 0.000 0.265 347 T C 1.823 176.540 174.700 0.029 0.000 1.039 347 T CA 1.643 63.761 62.100 0.030 0.000 1.150 347 T CB -0.352 68.524 68.868 0.013 0.000 0.864 347 T HN 0.368 nan 8.240 nan 0.000 0.427 348 N N 0.947 119.660 118.700 0.022 0.000 2.104 348 N HA -0.122 4.621 4.740 0.005 0.000 0.190 348 N C 2.065 177.600 175.510 0.042 0.000 1.024 348 N CA 1.099 54.164 53.050 0.026 0.000 0.853 348 N CB -0.240 38.261 38.487 0.023 0.000 1.008 348 N HN 0.204 nan 8.380 nan 0.000 0.424 349 L N 1.599 122.855 121.223 0.055 0.000 2.012 349 L HA -0.069 4.274 4.340 0.005 0.000 0.210 349 L C 2.471 179.395 176.870 0.091 0.000 1.073 349 L CA 2.080 56.967 54.840 0.078 0.000 0.748 349 L CB -1.118 40.994 42.059 0.089 0.000 0.891 349 L HN 0.209 nan 8.230 nan 0.000 0.431 350 A N -0.834 122.045 122.820 0.098 0.000 1.908 350 A HA -0.231 4.092 4.320 0.005 0.000 0.218 350 A C 2.003 179.628 177.584 0.069 0.000 1.181 350 A CA 1.930 54.040 52.037 0.121 0.000 0.627 350 A CB -0.883 18.212 19.000 0.159 0.000 0.818 350 A HN 0.568 nan 8.150 nan 0.000 0.445 351 D N -0.504 119.913 120.400 0.028 0.000 2.117 351 D HA -0.125 4.519 4.640 0.005 0.000 0.197 351 D C 2.186 178.482 176.300 -0.007 0.000 0.987 351 D CA 1.186 55.179 54.000 -0.012 0.000 0.829 351 D CB -0.349 40.441 40.800 -0.015 0.000 0.961 351 D HN 0.455 nan 8.370 nan 0.000 0.460 352 R N 0.586 121.101 120.500 0.024 0.000 2.115 352 R HA -0.031 4.312 4.340 0.005 0.000 0.230 352 R C 2.172 178.540 176.300 0.113 0.000 1.111 352 R CA 0.712 56.834 56.100 0.038 0.000 0.976 352 R CB -0.037 30.306 30.300 0.071 0.000 0.870 352 R HN 0.326 nan 8.270 nan 0.000 0.445 353 E N 0.602 120.878 120.200 0.126 0.000 2.106 353 E HA -0.182 4.171 4.350 0.005 0.000 0.192 353 E C 1.882 178.564 176.600 0.136 0.000 0.984 353 E CA 0.647 57.143 56.400 0.160 0.000 0.806 353 E CB -0.054 29.722 29.700 0.126 0.000 0.750 353 E HN 0.072 nan 8.360 nan 0.000 0.458 354 L N 0.960 122.230 121.223 0.078 0.000 2.043 354 L HA -0.209 4.135 4.340 0.005 0.000 0.212 354 L C 2.223 179.116 176.870 0.039 0.000 1.075 354 L CA 1.457 56.329 54.840 0.055 0.000 0.752 354 L CB -0.486 41.557 42.059 -0.027 0.000 0.891 354 L HN -0.044 nan 8.230 nan 0.000 0.432 355 V N -0.654 119.231 119.914 -0.048 0.000 2.287 355 V HA -0.344 3.779 4.120 0.005 0.000 0.248 355 V C 2.552 178.578 176.094 -0.114 0.000 1.053 355 V CA 2.066 64.271 62.300 -0.158 0.000 1.027 355 V CB -1.033 30.518 31.823 -0.454 0.000 0.646 355 V HN 0.555 nan 8.190 nan 0.000 0.447 356 H N -1.135 117.950 119.070 0.026 0.000 2.423 356 H HA -0.049 4.510 4.556 0.004 0.000 0.297 356 H C 2.238 177.638 175.328 0.122 0.000 1.075 356 H CA 1.823 57.909 56.048 0.062 0.000 1.342 356 H CB -0.119 29.669 29.762 0.044 0.000 1.395 356 H HN 0.379 nan 8.280 nan 0.000 0.530 357 M N 0.469 120.208 119.600 0.232 0.000 2.108 357 M HA -0.165 4.318 4.480 0.005 0.000 0.261 357 M C 1.727 178.205 176.300 0.298 0.000 1.066 357 M CA 1.348 56.813 55.300 0.276 0.000 1.107 357 M CB 0.047 32.776 32.600 0.215 0.000 1.356 357 M HN 0.055 nan 8.290 nan 0.000 0.406 358 I N 1.244 121.917 120.570 0.172 0.000 2.163 358 I HA -0.307 3.867 4.170 0.005 0.000 0.243 358 I C 1.997 178.168 176.117 0.090 0.000 1.085 358 I CA 1.483 62.851 61.300 0.113 0.000 1.347 358 I CB -2.298 35.761 38.000 0.099 0.000 1.044 358 I HN 0.352 nan 8.210 nan 0.000 0.408 359 N N -0.065 118.704 118.700 0.115 0.000 2.104 359 N HA -0.248 4.495 4.740 0.005 0.000 0.190 359 N C 1.640 177.222 175.510 0.119 0.000 1.024 359 N CA 1.336 54.451 53.050 0.108 0.000 0.853 359 N CB -0.625 37.938 38.487 0.126 0.000 1.008 359 N HN 0.588 nan 8.380 nan 0.000 0.424 360 W N 1.866 123.159 121.300 -0.011 0.000 2.354 360 W HA -0.046 4.628 4.660 0.024 0.000 0.315 360 W C 2.281 178.719 176.519 -0.135 0.000 1.206 360 W CA 2.215 59.530 57.345 -0.050 0.000 1.290 360 W CB -0.679 28.755 29.460 -0.042 0.000 1.152 360 W HN 0.056 nan 8.180 nan 0.000 0.489 361 A N 0.826 123.333 122.820 -0.523 0.000 1.917 361 A HA -0.274 4.049 4.320 0.005 0.000 0.219 361 A C 1.922 178.978 177.584 -0.881 0.000 1.182 361 A CA 2.319 53.655 52.037 -1.168 0.000 0.633 361 A CB -0.902 17.479 19.000 -1.031 0.000 0.819 361 A HN 0.407 nan 8.150 nan 0.000 0.448 362 K N -0.877 119.335 120.400 -0.313 0.000 2.362 362 K HA -0.038 4.285 4.320 0.005 0.000 0.200 362 K C 1.796 178.364 176.600 -0.053 0.000 1.046 362 K CA 1.047 57.337 56.287 0.006 0.000 0.952 362 K CB -0.045 32.497 32.500 0.069 0.000 0.753 362 K HN 0.461 nan 8.250 nan 0.000 0.466 363 R N -0.175 120.215 120.500 -0.184 0.000 2.362 363 R HA 0.129 4.472 4.340 0.005 0.000 0.227 363 R C -0.273 175.896 176.300 -0.220 0.000 0.905 363 R CA -0.145 55.870 56.100 -0.142 0.000 1.067 363 R CB 0.697 30.947 30.300 -0.083 0.000 1.078 363 R HN -0.107 nan 8.270 nan 0.000 0.516 364 V N 4.426 124.092 119.914 -0.413 0.000 2.450 364 V HA 0.061 4.184 4.120 0.005 0.000 0.281 364 V C -2.064 173.956 176.094 -0.123 0.000 1.019 364 V CA -1.307 60.771 62.300 -0.370 0.000 1.062 364 V CB 0.507 31.957 31.823 -0.622 0.000 0.979 364 V HN -0.023 nan 8.190 nan 0.000 0.477 365 P HA 0.200 nan 4.420 nan 0.000 0.261 365 P C 0.997 178.327 177.300 0.049 0.000 1.183 365 P CA 1.426 64.523 63.100 -0.005 0.000 0.761 365 P CB 0.564 32.255 31.700 -0.015 0.000 0.785 366 G N 2.478 111.345 108.800 0.111 0.000 2.258 366 G HA2 -0.363 3.600 3.960 0.005 0.000 0.233 366 G HA3 -0.363 3.600 3.960 0.005 0.000 0.233 366 G C 0.890 175.919 174.900 0.216 0.000 1.006 366 G CA 0.142 45.388 45.100 0.243 0.000 0.620 366 G HN 0.500 nan 8.290 nan 0.000 0.511 367 F N 1.944 121.891 119.950 -0.006 0.000 2.102 367 F HA 0.004 4.525 4.527 -0.009 0.000 0.298 367 F C 2.709 178.484 175.800 -0.040 0.000 1.105 367 F CA 2.949 60.926 58.000 -0.039 0.000 1.239 367 F CB 0.043 38.972 39.000 -0.119 0.000 0.991 367 F HN 0.420 nan 8.300 nan 0.000 0.474 368 V N -2.924 117.001 119.914 0.019 0.000 3.217 368 V HA -0.092 4.031 4.120 0.005 0.000 0.264 368 V C 1.339 177.351 176.094 -0.136 0.000 1.135 368 V CA 1.553 63.810 62.300 -0.073 0.000 1.142 368 V CB -0.754 31.076 31.823 0.012 0.000 0.754 368 V HN 0.170 nan 8.190 nan 0.000 0.484 369 D N 1.018 121.327 120.400 -0.152 0.000 2.312 369 D HA 0.124 4.768 4.640 0.005 0.000 0.211 369 D C 0.964 177.076 176.300 -0.312 0.000 0.964 369 D CA 0.616 54.469 54.000 -0.245 0.000 0.877 369 D CB -0.065 40.507 40.800 -0.380 0.000 0.924 369 D HN 0.463 nan 8.370 nan 0.000 0.515 370 L N 0.875 121.912 121.223 -0.311 0.000 2.466 370 L HA 0.146 4.489 4.340 0.005 0.000 0.257 370 L C 1.294 178.015 176.870 -0.249 0.000 1.189 370 L CA -0.580 54.080 54.840 -0.301 0.000 0.813 370 L CB 0.478 42.335 42.059 -0.337 0.000 1.118 370 L HN -0.044 nan 8.230 nan 0.000 0.471 371 T N -1.356 113.076 114.554 -0.203 0.000 2.856 371 T HA 0.041 4.394 4.350 0.005 0.000 0.306 371 T C 0.954 175.591 174.700 -0.106 0.000 1.062 371 T CA -0.589 61.431 62.100 -0.133 0.000 1.083 371 T CB 0.776 69.585 68.868 -0.100 0.000 0.984 371 T HN 0.454 nan 8.240 nan 0.000 0.542 372 L N 0.781 121.973 121.223 -0.052 0.000 2.083 372 L HA -0.102 4.241 4.340 0.005 0.000 0.209 372 L C 2.617 179.507 176.870 0.033 0.000 1.083 372 L CA 1.918 56.739 54.840 -0.033 0.000 0.752 372 L CB -1.317 40.733 42.059 -0.015 0.000 0.899 372 L HN 0.965 nan 8.230 nan 0.000 0.433 373 H N -0.561 118.525 119.070 0.027 0.000 2.352 373 H HA -0.160 4.398 4.556 0.003 0.000 0.299 373 H C 1.443 176.877 175.328 0.175 0.000 1.097 373 H CA 2.061 58.212 56.048 0.172 0.000 1.311 373 H CB 0.138 29.968 29.762 0.112 0.000 1.377 373 H HN 0.400 nan 8.280 nan 0.000 0.504 374 D N 0.240 120.752 120.400 0.187 0.000 2.194 374 D HA -0.075 4.568 4.640 0.005 0.000 0.204 374 D C 2.414 178.794 176.300 0.132 0.000 0.964 374 D CA 0.473 54.556 54.000 0.139 0.000 0.846 374 D CB -0.108 40.580 40.800 -0.186 0.000 0.962 374 D HN 0.528 nan 8.370 nan 0.000 0.490 375 Q N 0.326 120.074 119.800 -0.086 0.000 2.020 375 Q HA -0.092 4.251 4.340 0.005 0.000 0.202 375 Q C 2.368 178.465 176.000 0.162 0.000 0.982 375 Q CA 0.940 56.620 55.803 -0.206 0.000 0.838 375 Q CB -0.032 28.471 28.738 -0.392 0.000 0.899 375 Q HN 0.101 nan 8.270 nan 0.000 0.423 376 V N 0.292 120.255 119.914 0.082 0.000 2.332 376 V HA -0.306 3.818 4.120 0.005 0.000 0.248 376 V C 2.131 178.334 176.094 0.183 0.000 1.055 376 V CA 2.346 64.670 62.300 0.041 0.000 1.038 376 V CB -0.640 31.003 31.823 -0.300 0.000 0.651 376 V HN 0.452 nan 8.190 nan 0.000 0.450 377 H N -0.211 118.973 119.070 0.190 0.000 2.321 377 H HA -0.126 4.432 4.556 0.004 0.000 0.300 377 H C 2.090 177.557 175.328 0.232 0.000 1.087 377 H CA 1.946 58.143 56.048 0.248 0.000 1.319 377 H CB -0.156 29.802 29.762 0.327 0.000 1.379 377 H HN 0.326 nan 8.280 nan 0.000 0.501 378 L N -0.255 121.177 121.223 0.348 0.000 2.046 378 L HA -0.182 4.161 4.340 0.005 0.000 0.208 378 L C 2.464 179.466 176.870 0.221 0.000 1.077 378 L CA 1.098 56.098 54.840 0.267 0.000 0.747 378 L CB -0.396 41.904 42.059 0.403 0.000 0.896 378 L HN 0.334 nan 8.230 nan 0.000 0.432 379 L N -0.545 120.845 121.223 0.278 0.000 2.093 379 L HA -0.194 4.149 4.340 0.005 0.000 0.208 379 L C 2.599 179.643 176.870 0.291 0.000 1.085 379 L CA 1.045 56.044 54.840 0.264 0.000 0.755 379 L CB -0.424 41.781 42.059 0.244 0.000 0.904 379 L HN 0.293 nan 8.230 nan 0.000 0.435 380 E N -0.282 120.045 120.200 0.212 0.000 2.058 380 E HA -0.261 4.092 4.350 0.005 0.000 0.194 380 E C 2.229 178.987 176.600 0.264 0.000 0.997 380 E CA 1.912 58.458 56.400 0.243 0.000 0.801 380 E CB -0.013 29.761 29.700 0.124 0.000 0.746 380 E HN 0.564 nan 8.360 nan 0.000 0.450 381 C N -0.266 119.057 119.300 0.038 0.000 2.464 381 C HA 0.155 4.618 4.460 0.005 0.000 0.278 381 C C 2.434 177.416 174.990 -0.014 0.000 1.375 381 C CA 0.674 59.677 59.018 -0.025 0.000 1.761 381 C CB -0.430 27.229 27.740 -0.135 0.000 1.944 381 C HN 0.525 nan 8.230 nan 0.000 0.509 382 A N 0.221 123.078 122.820 0.062 0.000 2.288 382 A HA 0.107 4.431 4.320 0.005 0.000 0.216 382 A C 1.890 179.489 177.584 0.026 0.000 1.199 382 A CA 0.090 52.149 52.037 0.037 0.000 0.891 382 A CB -0.588 18.478 19.000 0.110 0.000 0.923 382 A HN 0.805 nan 8.150 nan 0.000 0.500 383 W N -0.271 121.067 121.300 0.063 0.000 2.338 383 W HA -0.203 4.459 4.660 0.003 0.000 0.304 383 W C 1.190 177.739 176.519 0.050 0.000 1.212 383 W CA 1.352 58.736 57.345 0.065 0.000 1.264 383 W CB -1.034 28.464 29.460 0.064 0.000 1.142 383 W HN 0.286 nan 8.180 nan 0.000 0.512 384 L N 1.758 122.432 121.223 -0.915 0.000 2.109 384 L HA -0.046 4.297 4.340 0.005 0.000 0.207 384 L C 2.586 179.275 176.870 -0.301 0.000 1.086 384 L CA 2.036 56.400 54.840 -0.794 0.000 0.760 384 L CB -0.977 40.322 42.059 -1.266 0.000 0.910 384 L HN -0.043 nan 8.230 nan 0.000 0.437 385 E N -0.315 119.737 120.200 -0.246 0.000 2.058 385 E HA -0.269 4.085 4.350 0.005 0.000 0.194 385 E C 2.222 178.803 176.600 -0.031 0.000 0.997 385 E CA 1.923 58.265 56.400 -0.096 0.000 0.801 385 E CB -0.273 29.392 29.700 -0.057 0.000 0.746 385 E HN 0.524 nan 8.360 nan 0.000 0.450 386 I N 0.904 121.462 120.570 -0.019 0.000 2.208 386 I HA -0.297 3.876 4.170 0.005 0.000 0.245 386 I C 2.291 178.399 176.117 -0.014 0.000 1.097 386 I CA 1.003 62.286 61.300 -0.027 0.000 1.363 386 I CB -0.152 37.844 38.000 -0.007 0.000 1.051 386 I HN 0.124 nan 8.210 nan 0.000 0.413 387 L N -0.591 120.654 121.223 0.036 0.000 2.046 387 L HA -0.243 4.100 4.340 0.005 0.000 0.208 387 L C 2.618 179.513 176.870 0.041 0.000 1.077 387 L CA 1.520 56.401 54.840 0.069 0.000 0.747 387 L CB -0.412 41.735 42.059 0.147 0.000 0.896 387 L HN 0.291 nan 8.230 nan 0.000 0.432 388 M N -0.721 118.889 119.600 0.017 0.000 2.099 388 M HA -0.252 4.231 4.480 0.005 0.000 0.262 388 M C 2.375 178.708 176.300 0.055 0.000 1.067 388 M CA 1.810 57.115 55.300 0.009 0.000 1.124 388 M CB -0.310 32.285 32.600 -0.009 0.000 1.353 388 M HN 0.194 nan 8.290 nan 0.000 0.410 389 I N 0.168 120.806 120.570 0.114 0.000 2.335 389 I HA -0.214 3.959 4.170 0.005 0.000 0.251 389 I C 2.206 178.528 176.117 0.342 0.000 1.129 389 I CA 1.506 62.965 61.300 0.265 0.000 1.402 389 I CB -0.328 37.830 38.000 0.262 0.000 1.069 389 I HN 0.310 nan 8.210 nan 0.000 0.424 390 G N 0.714 109.648 108.800 0.224 0.000 2.402 390 G HA2 -0.286 3.677 3.960 0.005 0.000 0.216 390 G HA3 -0.286 3.677 3.960 0.005 0.000 0.216 390 G C 1.549 176.489 174.900 0.066 0.000 1.162 390 G CA 0.823 46.037 45.100 0.190 0.000 0.777 390 G HN 0.394 nan 8.290 nan 0.000 0.539 391 L N 0.893 122.104 121.223 -0.019 0.000 2.046 391 L HA -0.009 4.334 4.340 0.005 0.000 0.208 391 L C 2.833 179.606 176.870 -0.162 0.000 1.077 391 L CA 1.495 56.228 54.840 -0.178 0.000 0.747 391 L CB -0.502 41.364 42.059 -0.322 0.000 0.896 391 L HN 0.074 nan 8.230 nan 0.000 0.432 392 V N -0.700 119.191 119.914 -0.039 0.000 2.358 392 V HA -0.291 3.832 4.120 0.005 0.000 0.246 392 V C 2.182 178.330 176.094 0.090 0.000 1.047 392 V CA 2.082 64.393 62.300 0.017 0.000 1.035 392 V CB -0.969 30.921 31.823 0.113 0.000 0.658 392 V HN 0.769 nan 8.190 nan 0.000 0.452 393 W N 2.789 124.032 121.300 -0.096 0.000 2.354 393 W HA -0.217 4.450 4.660 0.011 0.000 0.315 393 W C 2.518 178.871 176.519 -0.276 0.000 1.206 393 W CA 2.097 59.254 57.345 -0.314 0.000 1.290 393 W CB -0.212 28.670 29.460 -0.962 0.000 1.152 393 W HN 0.296 nan 8.180 nan 0.000 0.489 394 R N 0.530 120.868 120.500 -0.271 0.000 2.323 394 R HA 0.059 4.402 4.340 0.005 0.000 0.198 394 R C 1.428 177.580 176.300 -0.246 0.000 0.988 394 R CA 1.293 57.197 56.100 -0.327 0.000 1.041 394 R CB -0.478 29.735 30.300 -0.146 0.000 0.926 394 R HN -0.089 nan 8.270 nan 0.000 0.476 395 S N 0.631 116.195 115.700 -0.227 0.000 2.517 395 S HA 0.157 4.630 4.470 0.005 0.000 0.214 395 S C 1.652 176.172 174.600 -0.134 0.000 0.991 395 S CA -0.081 58.019 58.200 -0.167 0.000 0.906 395 S CB 0.080 63.145 63.200 -0.224 0.000 0.789 395 S HN 0.242 nan 8.310 nan 0.000 0.513 396 M N 1.561 121.025 119.600 -0.226 0.000 2.110 396 M HA -0.218 4.265 4.480 0.005 0.000 0.257 396 M C 1.628 177.794 176.300 -0.223 0.000 1.071 396 M CA 1.749 56.912 55.300 -0.229 0.000 1.096 396 M CB -0.689 31.687 32.600 -0.375 0.000 1.300 396 M HN 0.292 nan 8.290 nan 0.000 0.411 397 E N -1.024 118.998 120.200 -0.297 0.000 2.515 397 E HA -0.112 4.242 4.350 0.005 0.000 0.201 397 E C -0.272 176.014 176.600 -0.523 0.000 1.071 397 E CA 0.458 56.625 56.400 -0.388 0.000 0.880 397 E CB -0.210 29.212 29.700 -0.464 0.000 0.828 397 E HN 0.594 nan 8.360 nan 0.000 0.540 398 H N -0.095 118.877 119.070 -0.164 0.000 2.418 398 H HA 0.211 4.770 4.556 0.005 0.000 0.238 398 H C -2.512 172.744 175.328 -0.120 0.000 1.403 398 H CA -2.344 53.625 56.048 -0.132 0.000 1.419 398 H CB 0.349 30.029 29.762 -0.138 0.000 1.463 398 H HN -0.012 nan 8.280 nan 0.000 0.515 399 P HA 0.026 nan 4.420 nan 0.000 0.262 399 P C 1.139 178.422 177.300 -0.029 0.000 1.182 399 P CA 1.054 64.125 63.100 -0.048 0.000 0.761 399 P CB 0.707 32.373 31.700 -0.057 0.000 0.795 400 G N 1.466 110.242 108.800 -0.039 0.000 2.148 400 G HA2 -0.260 3.703 3.960 0.005 0.000 0.254 400 G HA3 -0.260 3.703 3.960 0.005 0.000 0.254 400 G C -0.094 174.791 174.900 -0.025 0.000 0.981 400 G CA 0.075 45.160 45.100 -0.027 0.000 0.670 400 G HN 0.589 nan 8.290 nan 0.000 0.528 401 K N -0.890 119.479 120.400 -0.052 0.000 2.502 401 K HA 0.657 4.980 4.320 0.005 0.000 0.257 401 K C -0.648 175.851 176.600 -0.168 0.000 0.938 401 K CA -0.920 55.323 56.287 -0.074 0.000 0.819 401 K CB 2.035 34.508 32.500 -0.044 0.000 1.333 401 K HN 0.066 nan 8.250 nan 0.000 0.434 402 L N 3.194 124.270 121.223 -0.244 0.000 2.294 402 L HA 0.346 4.689 4.340 0.005 0.000 0.283 402 L C -0.652 175.995 176.870 -0.370 0.000 1.015 402 L CA -0.930 53.650 54.840 -0.434 0.000 0.831 402 L CB 1.009 42.611 42.059 -0.761 0.000 1.217 402 L HN 0.347 nan 8.230 nan 0.000 0.420 403 L N 3.614 124.610 121.223 -0.378 0.000 2.404 403 L HA 0.185 4.529 4.340 0.005 0.000 0.277 403 L C 0.513 177.205 176.870 -0.297 0.000 1.184 403 L CA 0.659 55.312 54.840 -0.311 0.000 1.013 403 L CB -0.200 41.650 42.059 -0.347 0.000 1.318 403 L HN 0.400 nan 8.230 nan 0.000 0.435 404 F N 2.632 122.491 119.950 -0.153 0.000 2.163 404 F HA 0.186 4.716 4.527 0.005 0.000 0.297 404 F C 1.415 177.147 175.800 -0.114 0.000 1.094 404 F CA 0.987 58.927 58.000 -0.100 0.000 1.290 404 F CB -0.103 38.869 39.000 -0.046 0.000 1.017 404 F HN 0.552 nan 8.300 nan 0.000 0.483 405 A N -1.511 121.322 122.820 0.022 0.000 2.609 405 A HA 0.528 4.851 4.320 0.005 0.000 0.291 405 A C -2.122 175.293 177.584 -0.283 0.000 1.096 405 A CA -1.099 50.842 52.037 -0.160 0.000 0.684 405 A CB 0.413 19.339 19.000 -0.122 0.000 1.282 405 A HN -0.155 nan 8.150 nan 0.000 0.412 406 P HA -0.099 nan 4.420 nan 0.000 0.222 406 P C 0.612 177.764 177.300 -0.247 0.000 1.147 406 P CA 1.553 64.389 63.100 -0.440 0.000 0.790 406 P CB 0.063 31.392 31.700 -0.619 0.000 0.780 407 N N -0.674 117.906 118.700 -0.201 0.000 2.279 407 N HA 0.089 4.832 4.740 0.005 0.000 0.226 407 N C -0.233 175.277 175.510 0.000 0.000 1.126 407 N CA -0.056 53.005 53.050 0.018 0.000 0.846 407 N CB -0.194 38.422 38.487 0.216 0.000 1.050 407 N HN 0.070 nan 8.380 nan 0.000 0.502 408 L N 0.641 121.842 121.223 -0.038 0.000 2.440 408 L HA 0.426 4.769 4.340 0.005 0.000 0.261 408 L C -1.792 175.096 176.870 0.029 0.000 1.382 408 L CA -0.571 54.278 54.840 0.015 0.000 0.871 408 L CB 1.066 43.166 42.059 0.068 0.000 1.052 408 L HN 0.044 nan 8.230 nan 0.000 0.509 409 L N 3.430 124.631 121.223 -0.036 0.000 2.265 409 L HA 0.661 5.004 4.340 0.005 0.000 0.289 409 L C -1.244 175.628 176.870 0.003 0.000 1.033 409 L CA -0.011 54.793 54.840 -0.059 0.000 0.814 409 L CB 1.101 43.062 42.059 -0.164 0.000 1.203 409 L HN 0.381 nan 8.230 nan 0.000 0.423 410 L N 3.866 125.144 121.223 0.091 0.000 2.342 410 L HA 0.596 4.939 4.340 0.005 0.000 0.271 410 L C -0.775 176.180 176.870 0.141 0.000 1.008 410 L CA -1.003 53.940 54.840 0.172 0.000 0.818 410 L CB 2.030 44.328 42.059 0.399 0.000 1.296 410 L HN 0.627 nan 8.230 nan 0.000 0.427 411 D N 0.453 120.957 120.400 0.173 0.000 2.506 411 D HA 0.412 5.055 4.640 0.005 0.000 0.254 411 D C 0.981 177.457 176.300 0.293 0.000 1.089 411 D CA -0.466 53.628 54.000 0.157 0.000 1.050 411 D CB 0.864 41.711 40.800 0.078 0.000 1.221 411 D HN 0.394 nan 8.370 nan 0.000 0.589 412 R N 0.482 121.123 120.500 0.235 0.000 2.103 412 R HA -0.201 4.142 4.340 0.005 0.000 0.242 412 R C 1.756 178.123 176.300 0.112 0.000 1.142 412 R CA 2.279 58.522 56.100 0.237 0.000 0.960 412 R CB -2.036 28.346 30.300 0.136 0.000 0.858 412 R HN 0.644 nan 8.270 nan 0.000 0.439 413 N N 0.771 119.519 118.700 0.081 0.000 2.043 413 N HA -0.180 4.563 4.740 0.005 0.000 0.193 413 N C 2.007 177.534 175.510 0.030 0.000 1.037 413 N CA 1.929 55.003 53.050 0.040 0.000 0.851 413 N CB -0.345 38.165 38.487 0.037 0.000 1.027 413 N HN 0.733 nan 8.380 nan 0.000 0.422 414 Q N -0.487 119.354 119.800 0.068 0.000 2.224 414 Q HA 0.040 4.383 4.340 0.005 0.000 0.203 414 Q C 2.109 178.102 176.000 -0.012 0.000 0.970 414 Q CA 1.088 56.937 55.803 0.077 0.000 0.865 414 Q CB -0.223 28.595 28.738 0.132 0.000 0.922 414 Q HN 0.477 nan 8.270 nan 0.000 0.445 415 G N 1.385 110.112 108.800 -0.122 0.000 2.418 415 G HA2 -0.343 3.620 3.960 0.005 0.000 0.217 415 G HA3 -0.343 3.620 3.960 0.005 0.000 0.217 415 G C 1.684 176.350 174.900 -0.389 0.000 1.158 415 G CA 1.256 45.956 45.100 -0.667 0.000 0.771 415 G HN 0.415 nan 8.290 nan 0.000 0.545 416 K N -0.091 120.195 120.400 -0.190 0.000 2.360 416 K HA -0.076 4.247 4.320 0.005 0.000 0.201 416 K C 2.292 178.839 176.600 -0.088 0.000 1.046 416 K CA 1.550 57.767 56.287 -0.117 0.000 0.940 416 K CB -1.368 31.099 32.500 -0.055 0.000 0.748 416 K HN 0.432 nan 8.250 nan 0.000 0.465 417 C N -0.307 118.946 119.300 -0.079 0.000 2.422 417 C HA 0.094 4.557 4.460 0.005 0.000 0.279 417 C C 1.098 176.055 174.990 -0.056 0.000 1.305 417 C CA 0.101 59.091 59.018 -0.047 0.000 1.757 417 C CB -0.331 27.399 27.740 -0.017 0.000 1.962 417 C HN 0.460 nan 8.230 nan 0.000 0.499 418 V N 0.855 120.719 119.914 -0.084 0.000 2.407 418 V HA 0.471 4.594 4.120 0.005 0.000 0.278 418 V C 1.119 177.200 176.094 -0.021 0.000 1.037 418 V CA 0.450 62.723 62.300 -0.044 0.000 0.900 418 V CB 0.786 32.590 31.823 -0.032 0.000 0.983 418 V HN 0.587 nan 8.190 nan 0.000 0.459 419 E N 4.391 124.608 120.200 0.029 0.000 2.054 419 E HA -0.258 4.095 4.350 0.005 0.000 0.225 419 E C 1.798 178.423 176.600 0.043 0.000 1.048 419 E CA 1.835 58.260 56.400 0.041 0.000 0.899 419 E CB -1.085 28.649 29.700 0.057 0.000 0.801 419 E HN 1.113 nan 8.360 nan 0.000 0.495 420 G N -1.105 107.795 108.800 0.167 0.000 3.678 420 G HA2 0.399 4.362 3.960 0.005 0.000 0.287 420 G HA3 0.399 4.362 3.960 0.005 0.000 0.287 420 G C 1.003 175.624 174.900 -0.465 0.000 1.280 420 G CA 0.459 45.550 45.100 -0.014 0.000 1.118 420 G HN 0.391 nan 8.290 nan 0.000 0.563 421 M N -0.578 118.804 119.600 -0.363 0.000 2.545 421 M HA 0.164 4.647 4.480 0.005 0.000 0.264 421 M C 2.168 178.265 176.300 -0.338 0.000 1.155 421 M CA 0.626 55.654 55.300 -0.453 0.000 1.162 421 M CB 0.315 32.672 32.600 -0.405 0.000 1.330 421 M HN 0.092 nan 8.290 nan 0.000 0.479 422 V N 0.809 120.563 119.914 -0.267 0.000 2.515 422 V HA -0.233 3.891 4.120 0.005 0.000 0.250 422 V C 1.987 178.071 176.094 -0.016 0.000 1.058 422 V CA 2.105 64.315 62.300 -0.151 0.000 1.064 422 V CB -0.470 31.288 31.823 -0.108 0.000 0.675 422 V HN 0.571 nan 8.190 nan 0.000 0.461 423 E N -0.157 120.015 120.200 -0.046 0.000 2.070 423 E HA -0.261 4.092 4.350 0.005 0.000 0.197 423 E C 2.082 178.700 176.600 0.031 0.000 1.004 423 E CA 2.303 58.698 56.400 -0.008 0.000 0.805 423 E CB -0.206 29.475 29.700 -0.030 0.000 0.744 423 E HN 0.703 nan 8.360 nan 0.000 0.451 424 I N 0.032 120.616 120.570 0.023 0.000 2.353 424 I HA -0.209 3.965 4.170 0.005 0.000 0.248 424 I C 2.058 178.301 176.117 0.209 0.000 1.119 424 I CA 0.403 61.752 61.300 0.083 0.000 1.417 424 I CB -0.203 37.823 38.000 0.043 0.000 1.078 424 I HN 0.084 nan 8.210 nan 0.000 0.421 425 F N 1.619 121.561 119.950 -0.012 0.000 2.069 425 F HA -0.272 4.258 4.527 0.006 0.000 0.298 425 F C 2.314 178.106 175.800 -0.015 0.000 1.113 425 F CA 1.555 59.562 58.000 0.011 0.000 1.214 425 F CB -0.888 38.130 39.000 0.030 0.000 0.978 425 F HN 0.124 nan 8.300 nan 0.000 0.474 426 D N -0.374 120.136 120.400 0.182 0.000 2.104 426 D HA -0.216 4.427 4.640 0.005 0.000 0.194 426 D C 2.459 178.771 176.300 0.020 0.000 0.994 426 D CA 1.390 55.434 54.000 0.074 0.000 0.830 426 D CB -0.471 40.361 40.800 0.054 0.000 0.959 426 D HN 0.247 nan 8.370 nan 0.000 0.452 427 M N -0.180 119.437 119.600 0.029 0.000 2.086 427 M HA -0.134 4.349 4.480 0.005 0.000 0.261 427 M C 2.302 178.575 176.300 -0.044 0.000 1.067 427 M CA 1.109 56.409 55.300 0.001 0.000 1.116 427 M CB -0.236 32.390 32.600 0.042 0.000 1.348 427 M HN 0.007 nan 8.290 nan 0.000 0.407 428 L N -0.143 121.053 121.223 -0.046 0.000 2.056 428 L HA -0.209 4.134 4.340 0.005 0.000 0.207 428 L C 2.354 179.134 176.870 -0.150 0.000 1.078 428 L CA 1.039 55.811 54.840 -0.113 0.000 0.749 428 L CB -0.612 41.351 42.059 -0.160 0.000 0.901 428 L HN 0.312 nan 8.230 nan 0.000 0.433 429 L N -0.393 120.752 121.223 -0.129 0.000 2.012 429 L HA -0.253 4.091 4.340 0.005 0.000 0.210 429 L C 2.849 179.649 176.870 -0.117 0.000 1.073 429 L CA 1.389 56.157 54.840 -0.121 0.000 0.748 429 L CB -0.718 41.297 42.059 -0.072 0.000 0.891 429 L HN 0.275 nan 8.230 nan 0.000 0.431 430 A N -0.642 122.112 122.820 -0.110 0.000 1.930 430 A HA -0.170 4.153 4.320 0.005 0.000 0.217 430 A C 2.339 179.811 177.584 -0.187 0.000 1.175 430 A CA 2.106 54.067 52.037 -0.127 0.000 0.627 430 A CB -0.838 18.091 19.000 -0.118 0.000 0.815 430 A HN 0.414 nan 8.150 nan 0.000 0.443 431 T N -0.509 113.910 114.554 -0.224 0.000 2.746 431 T HA -0.148 4.205 4.350 0.005 0.000 0.267 431 T C 2.238 176.687 174.700 -0.417 0.000 1.039 431 T CA 1.724 63.605 62.100 -0.365 0.000 1.142 431 T CB -0.398 68.269 68.868 -0.335 0.000 0.866 431 T HN 0.475 nan 8.240 nan 0.000 0.444 432 S N 0.560 116.116 115.700 -0.240 0.000 2.368 432 S HA -0.128 4.345 4.470 0.005 0.000 0.225 432 S C 2.369 176.916 174.600 -0.088 0.000 1.030 432 S CA 1.562 59.685 58.200 -0.128 0.000 0.999 432 S CB -0.586 62.543 63.200 -0.117 0.000 0.844 432 S HN 0.466 nan 8.310 nan 0.000 0.459 433 S N 0.677 116.311 115.700 -0.109 0.000 2.368 433 S HA -0.121 4.352 4.470 0.005 0.000 0.225 433 S C 2.015 176.579 174.600 -0.060 0.000 1.030 433 S CA 1.572 59.725 58.200 -0.078 0.000 0.999 433 S CB -0.425 62.727 63.200 -0.080 0.000 0.844 433 S HN 0.529 nan 8.310 nan 0.000 0.459 434 R N 0.502 120.937 120.500 -0.108 0.000 2.073 434 R HA 0.029 4.372 4.340 0.005 0.000 0.234 434 R C 1.792 178.127 176.300 0.059 0.000 1.134 434 R CA 1.865 57.918 56.100 -0.079 0.000 0.952 434 R CB -1.294 28.898 30.300 -0.180 0.000 0.850 434 R HN 0.435 nan 8.270 nan 0.000 0.433 435 F N 0.870 120.819 119.950 -0.001 0.000 2.161 435 F HA -0.054 4.477 4.527 0.007 0.000 0.300 435 F C 2.427 178.224 175.800 -0.006 0.000 1.089 435 F CA 1.433 59.450 58.000 0.027 0.000 1.282 435 F CB -0.782 38.253 39.000 0.058 0.000 1.010 435 F HN 0.134 nan 8.300 nan 0.000 0.485 436 R N -0.080 120.507 120.500 0.144 0.000 2.092 436 R HA -0.145 4.199 4.340 0.005 0.000 0.231 436 R C 2.099 178.413 176.300 0.023 0.000 1.119 436 R CA 1.303 57.420 56.100 0.029 0.000 0.970 436 R CB -0.195 30.087 30.300 -0.030 0.000 0.864 436 R HN 0.237 nan 8.270 nan 0.000 0.440 437 M N -0.477 119.141 119.600 0.030 0.000 2.394 437 M HA -0.058 4.425 4.480 0.005 0.000 0.264 437 M C 1.848 178.171 176.300 0.038 0.000 1.073 437 M CA 1.254 56.566 55.300 0.019 0.000 1.111 437 M CB 0.172 32.775 32.600 0.004 0.000 1.401 437 M HN 0.167 nan 8.290 nan 0.000 0.448 438 M N -0.582 119.066 119.600 0.079 0.000 2.556 438 M HA 0.046 4.529 4.480 0.005 0.000 0.245 438 M C 0.293 176.634 176.300 0.069 0.000 1.128 438 M CA 0.098 55.450 55.300 0.086 0.000 1.069 438 M CB -0.105 32.581 32.600 0.144 0.000 1.469 438 M HN 0.216 nan 8.290 nan 0.000 0.494 439 N N 1.970 120.706 118.700 0.059 0.000 2.725 439 N HA -0.167 4.576 4.740 0.005 0.000 0.251 439 N C -0.789 174.760 175.510 0.064 0.000 1.031 439 N CA 0.151 53.225 53.050 0.040 0.000 0.720 439 N CB -1.161 37.338 38.487 0.020 0.000 0.930 439 N HN 0.273 nan 8.380 nan 0.000 0.543 440 L N 0.730 122.007 121.223 0.090 0.000 2.578 440 L HA 0.013 4.356 4.340 0.005 0.000 0.279 440 L C 0.611 177.600 176.870 0.199 0.000 1.227 440 L CA 0.901 55.794 54.840 0.089 0.000 0.900 440 L CB 0.458 42.497 42.059 -0.034 0.000 1.144 440 L HN 0.194 nan 8.230 nan 0.000 0.496 441 Q N 3.547 123.432 119.800 0.142 0.000 2.221 441 Q HA 0.287 4.630 4.340 0.005 0.000 0.242 441 Q C 1.073 177.125 176.000 0.086 0.000 0.940 441 Q CA 0.356 56.262 55.803 0.172 0.000 0.896 441 Q CB 1.029 29.813 28.738 0.078 0.000 1.226 441 Q HN 0.861 nan 8.270 nan 0.000 0.463 442 G N 1.139 109.989 108.800 0.083 0.000 2.422 442 G HA2 -0.275 3.688 3.960 0.005 0.000 0.218 442 G HA3 -0.275 3.688 3.960 0.005 0.000 0.218 442 G C 1.007 175.812 174.900 -0.159 0.000 1.146 442 G CA 0.789 45.717 45.100 -0.287 0.000 0.769 442 G HN 0.581 nan 8.290 nan 0.000 0.547 443 E N 0.569 120.740 120.200 -0.049 0.000 2.077 443 E HA -0.066 4.287 4.350 0.005 0.000 0.193 443 E C 2.423 178.988 176.600 -0.058 0.000 0.989 443 E CA 1.290 57.670 56.400 -0.035 0.000 0.800 443 E CB -0.104 29.600 29.700 0.007 0.000 0.746 443 E HN 0.592 nan 8.360 nan 0.000 0.452 444 E N -0.230 119.938 120.200 -0.054 0.000 2.072 444 E HA -0.152 4.201 4.350 0.005 0.000 0.190 444 E C 1.826 178.353 176.600 -0.122 0.000 0.982 444 E CA 0.715 57.078 56.400 -0.061 0.000 0.803 444 E CB -0.201 29.479 29.700 -0.033 0.000 0.755 444 E HN 0.221 nan 8.360 nan 0.000 0.453 445 F N 2.090 121.819 119.950 -0.369 0.000 2.091 445 F HA -0.255 4.278 4.527 0.009 0.000 0.299 445 F C 2.222 177.808 175.800 -0.355 0.000 1.103 445 F CA 1.728 59.426 58.000 -0.504 0.000 1.228 445 F CB -0.603 37.776 39.000 -1.036 0.000 0.984 445 F HN -0.077 nan 8.300 nan 0.000 0.477 446 V N -1.521 118.034 119.914 -0.598 0.000 2.515 446 V HA -0.247 3.876 4.120 0.005 0.000 0.250 446 V C 2.383 178.304 176.094 -0.289 0.000 1.058 446 V CA 1.707 63.684 62.300 -0.539 0.000 1.064 446 V CB -1.944 29.748 31.823 -0.220 0.000 0.675 446 V HN 0.544 nan 8.190 nan 0.000 0.461 447 C N 0.276 119.459 119.300 -0.195 0.000 2.453 447 C HA 0.030 4.493 4.460 0.005 0.000 0.277 447 C C 2.753 177.685 174.990 -0.097 0.000 1.262 447 C CA 1.196 60.154 59.018 -0.100 0.000 1.718 447 C CB -1.190 26.517 27.740 -0.055 0.000 2.031 447 C HN 0.605 nan 8.230 nan 0.000 0.480 448 L N 0.739 121.876 121.223 -0.143 0.000 2.046 448 L HA -0.183 4.160 4.340 0.005 0.000 0.208 448 L C 2.639 179.448 176.870 -0.102 0.000 1.077 448 L CA 1.634 56.422 54.840 -0.087 0.000 0.747 448 L CB -0.702 41.322 42.059 -0.058 0.000 0.896 448 L HN 0.392 nan 8.230 nan 0.000 0.432 449 K N -0.116 120.122 120.400 -0.270 0.000 2.097 449 K HA -0.134 4.189 4.320 0.005 0.000 0.206 449 K C 2.153 178.819 176.600 0.110 0.000 1.049 449 K CA 1.537 57.689 56.287 -0.225 0.000 0.933 449 K CB 0.092 32.209 32.500 -0.639 0.000 0.717 449 K HN 0.151 nan 8.250 nan 0.000 0.442 450 S N 0.771 116.552 115.700 0.135 0.000 2.428 450 S HA -0.016 4.457 4.470 0.005 0.000 0.230 450 S C 1.783 176.423 174.600 0.067 0.000 1.014 450 S CA 0.787 59.072 58.200 0.141 0.000 0.957 450 S CB -0.122 63.102 63.200 0.039 0.000 0.784 450 S HN 0.262 nan 8.310 nan 0.000 0.499 451 I N 1.361 121.959 120.570 0.046 0.000 2.252 451 I HA -0.166 4.007 4.170 0.005 0.000 0.245 451 I C 2.016 178.174 176.117 0.068 0.000 1.102 451 I CA 1.141 62.471 61.300 0.051 0.000 1.385 451 I CB -0.359 37.668 38.000 0.045 0.000 1.064 451 I HN 0.244 nan 8.210 nan 0.000 0.414 452 I N 0.223 120.838 120.570 0.075 0.000 2.163 452 I HA -0.326 3.848 4.170 0.005 0.000 0.243 452 I C 2.547 178.725 176.117 0.102 0.000 1.085 452 I CA 1.276 62.625 61.300 0.081 0.000 1.347 452 I CB -0.323 37.720 38.000 0.072 0.000 1.044 452 I HN 0.246 nan 8.210 nan 0.000 0.408 453 L N 0.745 122.056 121.223 0.146 0.000 2.012 453 L HA -0.213 4.131 4.340 0.005 0.000 0.210 453 L C 2.239 179.185 176.870 0.128 0.000 1.073 453 L CA 2.000 56.926 54.840 0.143 0.000 0.748 453 L CB -0.493 41.610 42.059 0.073 0.000 0.891 453 L HN 0.141 nan 8.230 nan 0.000 0.431 454 L N -0.846 120.437 121.223 0.099 0.000 2.179 454 L HA -0.074 4.269 4.340 0.005 0.000 0.208 454 L C 2.144 179.037 176.870 0.039 0.000 1.096 454 L CA 1.206 56.105 54.840 0.098 0.000 0.779 454 L CB -0.500 41.601 42.059 0.070 0.000 0.922 454 L HN 0.397 nan 8.230 nan 0.000 0.443 455 N N -0.828 117.895 118.700 0.038 0.000 2.395 455 N HA -0.083 4.660 4.740 0.005 0.000 0.175 455 N C 1.808 177.325 175.510 0.011 0.000 1.029 455 N CA 0.741 53.802 53.050 0.018 0.000 0.897 455 N CB 0.266 38.799 38.487 0.077 0.000 0.991 455 N HN -0.019 nan 8.380 nan 0.000 0.441 456 S N -1.376 114.341 115.700 0.029 0.000 2.406 456 S HA 0.062 4.535 4.470 0.005 0.000 0.228 456 S C 1.558 176.153 174.600 -0.007 0.000 1.020 456 S CA 1.058 59.276 58.200 0.030 0.000 0.965 456 S CB -0.157 63.059 63.200 0.026 0.000 0.798 456 S HN 0.559 nan 8.310 nan 0.000 0.488 457 G N 0.072 108.834 108.800 -0.063 0.000 3.159 457 G HA2 0.137 4.100 3.960 0.005 0.000 0.232 457 G HA3 0.137 4.100 3.960 0.005 0.000 0.232 457 G C 1.056 175.703 174.900 -0.422 0.000 1.116 457 G CA -0.079 44.947 45.100 -0.122 0.000 0.767 457 G HN 0.337 nan 8.290 nan 0.000 0.547 458 V N 0.001 119.641 119.914 -0.458 0.000 2.594 458 V HA -0.125 3.998 4.120 0.005 0.000 0.253 458 V C 1.971 177.608 176.094 -0.762 0.000 1.069 458 V CA 1.541 63.402 62.300 -0.731 0.000 1.082 458 V CB -0.393 31.060 31.823 -0.616 0.000 0.680 458 V HN 0.562 nan 8.190 nan 0.000 0.469 459 Y N 0.076 120.273 120.300 -0.173 0.000 2.500 459 Y HA 0.085 4.640 4.550 0.009 0.000 0.270 459 Y C 2.129 178.001 175.900 -0.048 0.000 1.134 459 Y CA 0.810 58.878 58.100 -0.053 0.000 1.293 459 Y CB 0.108 38.575 38.460 0.011 0.000 1.063 459 Y HN 0.423 nan 8.280 nan 0.000 0.534 460 T N -2.538 112.020 114.554 0.006 0.000 3.186 460 T HA 0.193 4.547 4.350 0.005 0.000 0.257 460 T C 0.149 174.843 174.700 -0.010 0.000 1.029 460 T CA -0.256 61.904 62.100 0.100 0.000 0.916 460 T CB -0.788 68.211 68.868 0.218 0.000 1.041 460 T HN -0.182 nan 8.240 nan 0.000 0.562 465 T N -0.944 113.582 114.554 -0.046 0.000 2.899 465 T HA 0.657 5.010 4.350 0.005 0.000 0.284 465 T C 2.238 176.908 174.700 -0.050 0.000 1.004 465 T CA -0.167 61.900 62.100 -0.055 0.000 1.043 465 T CB 0.935 69.753 68.868 -0.084 0.000 1.013 465 T HN 0.977 nan 8.240 nan 0.000 0.518 466 L N 0.909 122.106 121.223 -0.044 0.000 2.079 466 L HA 0.122 4.466 4.340 0.005 0.000 0.210 466 L C 3.254 180.093 176.870 -0.052 0.000 1.081 466 L CA 2.685 57.503 54.840 -0.038 0.000 0.752 466 L CB -2.615 39.424 42.059 -0.033 0.000 0.896 466 L HN 1.137 nan 8.230 nan 0.000 0.433 467 K N -0.168 120.188 120.400 -0.074 0.000 2.097 467 K HA -0.004 4.319 4.320 0.005 0.000 0.206 467 K C 2.653 179.177 176.600 -0.126 0.000 1.049 467 K CA 2.430 58.657 56.287 -0.099 0.000 0.933 467 K CB -1.573 30.856 32.500 -0.117 0.000 0.717 467 K HN 1.070 nan 8.250 nan 0.000 0.442 468 S N 1.289 116.909 115.700 -0.133 0.000 2.359 468 S HA -0.037 4.436 4.470 0.005 0.000 0.224 468 S C 2.298 176.845 174.600 -0.089 0.000 1.035 468 S CA 1.639 59.744 58.200 -0.158 0.000 1.018 468 S CB -0.404 62.725 63.200 -0.119 0.000 0.876 468 S HN 0.421 nan 8.310 nan 0.000 0.448 469 L N 0.887 122.089 121.223 -0.035 0.000 2.012 469 L HA -0.129 4.214 4.340 0.005 0.000 0.210 469 L C 3.325 180.202 176.870 0.011 0.000 1.073 469 L CA 1.736 56.582 54.840 0.010 0.000 0.748 469 L CB -1.047 41.021 42.059 0.016 0.000 0.891 469 L HN 0.618 nan 8.230 nan 0.000 0.431 470 E N 0.224 120.415 120.200 -0.014 0.000 2.085 470 E HA -0.256 4.097 4.350 0.005 0.000 0.194 470 E C 1.975 178.571 176.600 -0.007 0.000 0.994 470 E CA 1.598 57.994 56.400 -0.007 0.000 0.801 470 E CB -0.585 29.097 29.700 -0.030 0.000 0.743 470 E HN 0.543 nan 8.360 nan 0.000 0.453 471 E N 0.203 120.359 120.200 -0.072 0.000 2.047 471 E HA -0.144 4.209 4.350 0.005 0.000 0.191 471 E C 2.264 178.846 176.600 -0.030 0.000 0.987 471 E CA 1.249 57.584 56.400 -0.108 0.000 0.799 471 E CB -0.185 29.352 29.700 -0.272 0.000 0.752 471 E HN 0.529 nan 8.360 nan 0.000 0.449 472 K N 0.757 121.150 120.400 -0.010 0.000 2.032 472 K HA -0.169 4.154 4.320 0.005 0.000 0.209 472 K C 1.995 178.610 176.600 0.025 0.000 1.048 472 K CA 1.251 57.556 56.287 0.030 0.000 0.927 472 K CB -0.174 32.389 32.500 0.104 0.000 0.712 472 K HN 0.048 nan 8.250 nan 0.000 0.441 473 D N 0.465 120.927 120.400 0.103 0.000 2.116 473 D HA -0.230 4.414 4.640 0.005 0.000 0.193 473 D C 1.897 178.263 176.300 0.109 0.000 0.998 473 D CA 1.279 55.361 54.000 0.136 0.000 0.836 473 D CB -0.144 40.715 40.800 0.098 0.000 0.951 473 D HN 0.294 nan 8.370 nan 0.000 0.449 474 H N 0.615 119.686 119.070 0.002 0.000 2.321 474 H HA -0.083 4.467 4.556 -0.009 0.000 0.300 474 H C 2.575 177.897 175.328 -0.011 0.000 1.087 474 H CA 1.219 57.262 56.048 -0.008 0.000 1.319 474 H CB -0.293 29.449 29.762 -0.034 0.000 1.379 474 H HN 0.194 nan 8.280 nan 0.000 0.501 475 I N 0.211 120.805 120.570 0.041 0.000 2.194 475 I HA -0.330 3.843 4.170 0.005 0.000 0.246 475 I C 2.301 178.356 176.117 -0.103 0.000 1.093 475 I CA 1.695 62.967 61.300 -0.046 0.000 1.355 475 I CB -0.462 37.485 38.000 -0.088 0.000 1.046 475 I HN 0.379 nan 8.210 nan 0.000 0.413 476 H N -0.198 118.867 119.070 -0.009 0.000 2.428 476 H HA -0.019 4.541 4.556 0.006 0.000 0.296 476 H C 2.372 177.674 175.328 -0.043 0.000 1.062 476 H CA 0.699 56.738 56.048 -0.015 0.000 1.350 476 H CB 0.127 29.892 29.762 0.006 0.000 1.403 476 H HN 0.195 nan 8.280 nan 0.000 0.533 477 R N 0.082 120.594 120.500 0.020 0.000 2.115 477 R HA -0.076 4.267 4.340 0.005 0.000 0.230 477 R C 2.115 178.359 176.300 -0.094 0.000 1.111 477 R CA 1.078 57.147 56.100 -0.051 0.000 0.976 477 R CB -0.017 30.221 30.300 -0.103 0.000 0.870 477 R HN 0.168 nan 8.270 nan 0.000 0.445 478 V N 1.404 121.225 119.914 -0.155 0.000 2.323 478 V HA -0.193 3.930 4.120 0.005 0.000 0.244 478 V C 2.331 178.402 176.094 -0.038 0.000 1.041 478 V CA 1.440 63.668 62.300 -0.119 0.000 1.025 478 V CB -0.451 31.292 31.823 -0.134 0.000 0.656 478 V HN 0.247 nan 8.190 nan 0.000 0.451 479 L N 0.069 121.291 121.223 -0.002 0.000 2.013 479 L HA -0.246 4.097 4.340 0.005 0.000 0.212 479 L C 2.428 179.319 176.870 0.036 0.000 1.073 479 L CA 1.788 56.651 54.840 0.038 0.000 0.753 479 L CB -0.799 41.315 42.059 0.092 0.000 0.890 479 L HN 0.340 nan 8.230 nan 0.000 0.432 480 D N -0.258 120.163 120.400 0.035 0.000 2.149 480 D HA -0.204 4.439 4.640 0.005 0.000 0.198 480 D C 2.142 178.447 176.300 0.008 0.000 0.990 480 D CA 1.138 55.152 54.000 0.023 0.000 0.839 480 D CB -0.021 40.789 40.800 0.017 0.000 0.948 480 D HN 0.096 nan 8.370 nan 0.000 0.460 481 K N 0.388 120.783 120.400 -0.009 0.000 2.025 481 K HA 0.039 4.362 4.320 0.005 0.000 0.207 481 K C 2.051 178.645 176.600 -0.009 0.000 1.049 481 K CA 0.563 56.840 56.287 -0.017 0.000 0.933 481 K CB -0.255 32.224 32.500 -0.036 0.000 0.714 481 K HN 0.111 nan 8.250 nan 0.000 0.438 482 I N 0.211 120.778 120.570 -0.004 0.000 2.394 482 I HA -0.248 3.925 4.170 0.005 0.000 0.251 482 I C 1.774 177.901 176.117 0.017 0.000 1.136 482 I CA 1.180 62.481 61.300 0.002 0.000 1.425 482 I CB -0.378 37.623 38.000 0.002 0.000 1.079 482 I HN 0.172 nan 8.210 nan 0.000 0.425 483 T N 0.265 114.834 114.554 0.025 0.000 2.652 483 T HA -0.190 4.163 4.350 0.005 0.000 0.267 483 T C 1.520 176.243 174.700 0.039 0.000 1.039 483 T CA 1.693 63.814 62.100 0.035 0.000 1.153 483 T CB -0.342 68.549 68.868 0.038 0.000 0.863 483 T HN 0.309 nan 8.240 nan 0.000 0.428 484 D N 0.944 121.363 120.400 0.031 0.000 2.133 484 D HA -0.087 4.556 4.640 0.005 0.000 0.195 484 D C 2.313 178.647 176.300 0.056 0.000 0.997 484 D CA 1.315 55.338 54.000 0.038 0.000 0.840 484 D CB -0.707 40.103 40.800 0.016 0.000 0.947 484 D HN 0.341 nan 8.370 nan 0.000 0.452 485 T N 0.946 115.521 114.554 0.035 0.000 2.746 485 T HA -0.068 4.285 4.350 0.005 0.000 0.267 485 T C 2.232 176.987 174.700 0.092 0.000 1.039 485 T CA 0.465 62.593 62.100 0.048 0.000 1.142 485 T CB -0.255 68.621 68.868 0.012 0.000 0.866 485 T HN 0.117 nan 8.240 nan 0.000 0.444 486 L N 0.455 121.714 121.223 0.060 0.000 2.017 486 L HA -0.086 4.257 4.340 0.005 0.000 0.208 486 L C 2.463 179.371 176.870 0.064 0.000 1.073 486 L CA 0.926 55.798 54.840 0.053 0.000 0.745 486 L CB -0.477 41.606 42.059 0.040 0.000 0.894 486 L HN 0.231 nan 8.230 nan 0.000 0.432 487 I N -0.724 119.889 120.570 0.073 0.000 2.226 487 I HA -0.350 3.823 4.170 0.005 0.000 0.245 487 I C 2.536 178.699 176.117 0.076 0.000 1.100 487 I CA 1.607 62.949 61.300 0.069 0.000 1.374 487 I CB -1.530 36.514 38.000 0.074 0.000 1.057 487 I HN 0.456 nan 8.210 nan 0.000 0.413 488 H N 1.526 120.604 119.070 0.014 0.000 2.289 488 H HA -0.183 4.379 4.556 0.010 0.000 0.296 488 H C 2.387 177.721 175.328 0.009 0.000 1.091 488 H CA 1.880 57.934 56.048 0.010 0.000 1.274 488 H CB -0.093 29.673 29.762 0.008 0.000 1.364 488 H HN 0.235 nan 8.280 nan 0.000 0.490 489 L N 0.093 121.326 121.223 0.017 0.000 2.079 489 L HA -0.226 4.117 4.340 0.005 0.000 0.210 489 L C 3.006 179.835 176.870 -0.068 0.000 1.081 489 L CA 1.244 56.061 54.840 -0.038 0.000 0.752 489 L CB -0.292 41.789 42.059 0.037 0.000 0.896 489 L HN 0.333 nan 8.230 nan 0.000 0.433 490 M N -1.128 118.450 119.600 -0.036 0.000 2.254 490 M HA -0.116 4.367 4.480 0.005 0.000 0.265 490 M C 2.477 178.742 176.300 -0.057 0.000 1.066 490 M CA 1.480 56.761 55.300 -0.032 0.000 1.123 490 M CB -0.411 32.185 32.600 -0.008 0.000 1.388 490 M HN 0.290 nan 8.290 nan 0.000 0.425 491 A N 0.906 123.675 122.820 -0.085 0.000 1.877 491 A HA -0.161 4.162 4.320 0.005 0.000 0.216 491 A C 2.130 179.640 177.584 -0.124 0.000 1.186 491 A CA 1.614 53.594 52.037 -0.096 0.000 0.620 491 A CB -0.502 18.437 19.000 -0.102 0.000 0.822 491 A HN 0.399 nan 8.150 nan 0.000 0.443 492 K N -0.316 119.961 120.400 -0.204 0.000 2.209 492 K HA -0.036 4.287 4.320 0.005 0.000 0.204 492 K C 1.983 178.532 176.600 -0.086 0.000 1.048 492 K CA 0.950 57.139 56.287 -0.164 0.000 0.940 492 K CB -0.269 32.099 32.500 -0.221 0.000 0.729 492 K HN 0.450 nan 8.250 nan 0.000 0.451 493 A N 0.426 123.204 122.820 -0.070 0.000 2.209 493 A HA 0.081 4.404 4.320 0.005 0.000 0.212 493 A C 1.477 179.041 177.584 -0.033 0.000 1.158 493 A CA 1.157 53.171 52.037 -0.039 0.000 0.742 493 A CB -0.336 18.648 19.000 -0.027 0.000 0.790 493 A HN 0.440 nan 8.150 nan 0.000 0.472 494 G N -2.237 106.539 108.800 -0.040 0.000 2.159 494 G HA2 -0.153 3.810 3.960 0.005 0.000 0.227 494 G HA3 -0.153 3.810 3.960 0.005 0.000 0.227 494 G C -0.112 174.772 174.900 -0.028 0.000 0.986 494 G CA 0.067 45.148 45.100 -0.031 0.000 0.651 494 G HN 0.331 nan 8.290 nan 0.000 0.523 495 L N 2.348 123.552 121.223 -0.031 0.000 2.426 495 L HA 0.507 4.850 4.340 0.005 0.000 0.271 495 L C 1.732 178.583 176.870 -0.032 0.000 1.169 495 L CA 0.773 55.594 54.840 -0.032 0.000 0.836 495 L CB 0.629 42.668 42.059 -0.033 0.000 1.112 495 L HN 0.444 nan 8.230 nan 0.000 0.465 496 T N -0.216 114.317 114.554 -0.035 0.000 2.748 496 T HA 0.186 4.539 4.350 0.005 0.000 0.304 496 T C 1.469 176.146 174.700 -0.038 0.000 1.041 496 T CA -0.450 61.632 62.100 -0.031 0.000 1.033 496 T CB 0.348 69.197 68.868 -0.032 0.000 0.995 496 T HN 0.435 nan 8.240 nan 0.000 0.536 497 L N 0.283 121.498 121.223 -0.013 0.000 2.046 497 L HA -0.123 4.220 4.340 0.005 0.000 0.208 497 L C 3.275 180.122 176.870 -0.039 0.000 1.077 497 L CA 1.740 56.592 54.840 0.019 0.000 0.747 497 L CB -0.676 41.421 42.059 0.063 0.000 0.896 497 L HN 0.842 nan 8.230 nan 0.000 0.432 498 Q N -0.013 119.724 119.800 -0.105 0.000 2.030 498 Q HA -0.281 4.062 4.340 0.005 0.000 0.204 498 Q C 2.261 177.930 176.000 -0.551 0.000 0.986 498 Q CA 1.840 57.425 55.803 -0.364 0.000 0.843 498 Q CB -0.061 28.602 28.738 -0.125 0.000 0.904 498 Q HN 0.517 nan 8.270 nan 0.000 0.420 499 Q N -0.290 119.361 119.800 -0.248 0.000 2.226 499 Q HA -0.221 4.122 4.340 0.005 0.000 0.204 499 Q C 2.100 178.007 176.000 -0.155 0.000 0.975 499 Q CA 1.505 57.203 55.803 -0.174 0.000 0.866 499 Q CB 0.059 28.744 28.738 -0.089 0.000 0.915 499 Q HN 0.488 nan 8.270 nan 0.000 0.440 500 Q N -0.561 119.157 119.800 -0.137 0.000 2.016 500 Q HA -0.209 4.134 4.340 0.005 0.000 0.200 500 Q C 1.941 177.930 176.000 -0.018 0.000 0.978 500 Q CA 1.806 57.578 55.803 -0.051 0.000 0.833 500 Q CB -0.145 28.593 28.738 -0.001 0.000 0.895 500 Q HN 0.694 nan 8.270 nan 0.000 0.427 501 H N -0.717 118.365 119.070 0.020 0.000 2.428 501 H HA 0.015 4.574 4.556 0.005 0.000 0.296 501 H C 1.680 177.024 175.328 0.026 0.000 1.062 501 H CA 1.183 57.245 56.048 0.023 0.000 1.350 501 H CB -0.268 29.506 29.762 0.019 0.000 1.403 501 H HN 0.208 nan 8.280 nan 0.000 0.533 502 Q N 0.369 120.100 119.800 -0.114 0.000 2.050 502 Q HA -0.154 4.189 4.340 0.005 0.000 0.202 502 Q C 2.468 178.483 176.000 0.026 0.000 0.980 502 Q CA 1.585 57.381 55.803 -0.011 0.000 0.840 502 Q CB -0.100 28.584 28.738 -0.090 0.000 0.898 502 Q HN 0.520 nan 8.270 nan 0.000 0.424 503 R N 0.449 120.952 120.500 0.004 0.000 2.075 503 R HA -0.155 4.188 4.340 0.005 0.000 0.232 503 R C 2.291 178.627 176.300 0.060 0.000 1.126 503 R CA 0.860 56.979 56.100 0.032 0.000 0.963 503 R CB -0.250 30.061 30.300 0.018 0.000 0.858 503 R HN 0.203 nan 8.270 nan 0.000 0.435 504 L N 0.915 122.176 121.223 0.064 0.000 1.990 504 L HA -0.171 4.172 4.340 0.005 0.000 0.213 504 L C 2.274 179.195 176.870 0.085 0.000 1.072 504 L CA 2.349 57.235 54.840 0.076 0.000 0.755 504 L CB -0.849 41.261 42.059 0.085 0.000 0.889 504 L HN 0.266 nan 8.230 nan 0.000 0.432 505 A N -1.059 121.817 122.820 0.092 0.000 1.859 505 A HA -0.321 4.002 4.320 0.005 0.000 0.217 505 A C 2.179 179.816 177.584 0.088 0.000 1.198 505 A CA 2.161 54.251 52.037 0.088 0.000 0.629 505 A CB -0.832 18.227 19.000 0.097 0.000 0.830 505 A HN 0.681 nan 8.150 nan 0.000 0.446 506 Q N -0.480 119.373 119.800 0.087 0.000 2.077 506 Q HA -0.158 4.185 4.340 0.005 0.000 0.206 506 Q C 2.153 178.229 176.000 0.128 0.000 0.989 506 Q CA 1.696 57.556 55.803 0.096 0.000 0.853 506 Q CB -0.391 28.398 28.738 0.084 0.000 0.907 506 Q HN 0.685 nan 8.270 nan 0.000 0.418 507 L N 0.135 121.439 121.223 0.134 0.000 2.046 507 L HA -0.199 4.144 4.340 0.005 0.000 0.208 507 L C 2.287 179.255 176.870 0.162 0.000 1.077 507 L CA 0.975 55.919 54.840 0.174 0.000 0.747 507 L CB -0.377 41.763 42.059 0.134 0.000 0.896 507 L HN 0.306 nan 8.230 nan 0.000 0.432 508 L N -0.691 120.603 121.223 0.118 0.000 2.156 508 L HA -0.180 4.164 4.340 0.005 0.000 0.208 508 L C 2.456 179.381 176.870 0.091 0.000 1.095 508 L CA 0.768 55.669 54.840 0.100 0.000 0.770 508 L CB -0.290 41.816 42.059 0.080 0.000 0.914 508 L HN 0.297 nan 8.230 nan 0.000 0.439 509 L N -0.336 120.943 121.223 0.093 0.000 2.141 509 L HA -0.205 4.138 4.340 0.005 0.000 0.209 509 L C 2.412 179.360 176.870 0.129 0.000 1.094 509 L CA 1.176 56.062 54.840 0.077 0.000 0.763 509 L CB -0.305 41.807 42.059 0.088 0.000 0.908 509 L HN 0.259 nan 8.230 nan 0.000 0.437 510 I N -0.322 120.362 120.570 0.191 0.000 2.394 510 I HA -0.287 3.886 4.170 0.005 0.000 0.251 510 I C 2.346 178.569 176.117 0.176 0.000 1.136 510 I CA 0.999 62.436 61.300 0.229 0.000 1.425 510 I CB -0.146 37.958 38.000 0.174 0.000 1.079 510 I HN 0.246 nan 8.210 nan 0.000 0.425 511 L N 0.462 121.770 121.223 0.143 0.000 2.127 511 L HA -0.217 4.126 4.340 0.005 0.000 0.211 511 L C 2.795 179.699 176.870 0.057 0.000 1.089 511 L CA 1.727 56.633 54.840 0.110 0.000 0.757 511 L CB -0.707 41.411 42.059 0.099 0.000 0.899 511 L HN 0.409 nan 8.230 nan 0.000 0.434 512 S N -1.723 113.972 115.700 -0.008 0.000 2.402 512 S HA -0.176 4.297 4.470 0.005 0.000 0.229 512 S C 1.889 176.414 174.600 -0.126 0.000 1.021 512 S CA 0.638 58.781 58.200 -0.095 0.000 0.974 512 S CB -0.519 62.571 63.200 -0.184 0.000 0.800 512 S HN 0.457 nan 8.310 nan 0.000 0.484 513 H N 1.330 120.417 119.070 0.030 0.000 2.389 513 H HA 0.172 4.731 4.556 0.005 0.000 0.299 513 H C 2.148 177.510 175.328 0.058 0.000 1.081 513 H CA 1.421 57.488 56.048 0.032 0.000 1.345 513 H CB -0.275 29.476 29.762 -0.020 0.000 1.393 513 H HN 0.446 nan 8.280 nan 0.000 0.520 514 I N 0.640 121.294 120.570 0.140 0.000 2.315 514 I HA -0.234 3.939 4.170 0.005 0.000 0.248 514 I C 2.810 178.959 176.117 0.054 0.000 1.117 514 I CA 0.888 62.238 61.300 0.084 0.000 1.404 514 I CB -0.094 37.956 38.000 0.083 0.000 1.071 514 I HN 0.051 nan 8.210 nan 0.000 0.419 515 R N 0.701 121.233 120.500 0.054 0.000 2.083 515 R HA -0.264 4.080 4.340 0.005 0.000 0.237 515 R C 2.387 178.712 176.300 0.043 0.000 1.137 515 R CA 1.964 58.082 56.100 0.030 0.000 0.951 515 R CB -0.783 29.536 30.300 0.033 0.000 0.851 515 R HN 0.372 nan 8.270 nan 0.000 0.434 516 H N -0.300 118.764 119.070 -0.010 0.000 2.319 516 H HA -0.107 4.452 4.556 0.005 0.000 0.297 516 H C 1.862 177.194 175.328 0.006 0.000 1.097 516 H CA 2.739 58.789 56.048 0.002 0.000 1.285 516 H CB -0.131 29.644 29.762 0.021 0.000 1.368 516 H HN 0.215 nan 8.280 nan 0.000 0.495 517 M N -1.077 118.539 119.600 0.027 0.000 2.117 517 M HA -0.190 4.293 4.480 0.005 0.000 0.262 517 M C 2.669 178.916 176.300 -0.089 0.000 1.065 517 M CA 1.651 56.929 55.300 -0.037 0.000 1.114 517 M CB -0.279 32.334 32.600 0.021 0.000 1.361 517 M HN 0.293 nan 8.290 nan 0.000 0.408 518 S N 0.757 116.405 115.700 -0.087 0.000 2.359 518 S HA -0.169 4.304 4.470 0.005 0.000 0.224 518 S C 1.646 176.159 174.600 -0.145 0.000 1.035 518 S CA 1.694 59.808 58.200 -0.143 0.000 1.018 518 S CB -0.328 62.779 63.200 -0.156 0.000 0.876 518 S HN 0.447 nan 8.310 nan 0.000 0.448 519 N N 1.254 119.879 118.700 -0.126 0.000 2.166 519 N HA -0.038 4.705 4.740 0.005 0.000 0.186 519 N C 1.687 177.129 175.510 -0.113 0.000 1.019 519 N CA 0.982 53.968 53.050 -0.107 0.000 0.856 519 N CB -0.277 38.151 38.487 -0.098 0.000 0.993 519 N HN 0.403 nan 8.380 nan 0.000 0.426 520 K N 0.351 120.647 120.400 -0.174 0.000 2.167 520 K HA 0.074 4.397 4.320 0.005 0.000 0.203 520 K C 2.024 178.601 176.600 -0.039 0.000 1.052 520 K CA 0.627 56.841 56.287 -0.122 0.000 0.956 520 K CB -0.582 31.811 32.500 -0.179 0.000 0.735 520 K HN 0.210 nan 8.250 nan 0.000 0.451 521 G N 1.639 110.407 108.800 -0.054 0.000 2.440 521 G HA2 -0.245 3.718 3.960 0.005 0.000 0.218 521 G HA3 -0.245 3.718 3.960 0.005 0.000 0.218 521 G C 1.528 176.410 174.900 -0.029 0.000 1.154 521 G CA 0.667 45.759 45.100 -0.012 0.000 0.767 521 G HN 0.115 nan 8.290 nan 0.000 0.552 522 M N 0.651 120.195 119.600 -0.094 0.000 2.117 522 M HA -0.010 4.473 4.480 0.005 0.000 0.262 522 M C 2.374 178.628 176.300 -0.076 0.000 1.065 522 M CA 1.056 56.263 55.300 -0.155 0.000 1.114 522 M CB -1.189 31.378 32.600 -0.055 0.000 1.361 522 M HN 0.401 nan 8.290 nan 0.000 0.408 523 E N -0.923 119.302 120.200 0.042 0.000 2.077 523 E HA -0.231 4.122 4.350 0.005 0.000 0.193 523 E C 2.089 178.747 176.600 0.097 0.000 0.989 523 E CA 1.013 57.476 56.400 0.105 0.000 0.800 523 E CB -0.424 29.323 29.700 0.078 0.000 0.746 523 E HN 0.605 nan 8.360 nan 0.000 0.452 524 H N 0.747 119.806 119.070 -0.019 0.000 2.423 524 H HA -0.038 4.521 4.556 0.005 0.000 0.297 524 H C 2.115 177.427 175.328 -0.028 0.000 1.075 524 H CA 0.898 56.937 56.048 -0.016 0.000 1.342 524 H CB 0.188 29.939 29.762 -0.019 0.000 1.395 524 H HN 0.119 nan 8.280 nan 0.000 0.530 525 L N -0.255 120.897 121.223 -0.119 0.000 2.131 525 L HA -0.165 4.178 4.340 0.005 0.000 0.206 525 L C 2.041 178.817 176.870 -0.156 0.000 1.087 525 L CA 0.682 55.403 54.840 -0.200 0.000 0.767 525 L CB -0.363 41.552 42.059 -0.240 0.000 0.917 525 L HN 0.231 nan 8.230 nan 0.000 0.441 526 Y N -0.584 119.722 120.300 0.011 0.000 2.561 526 Y HA -0.090 4.462 4.550 0.005 0.000 0.291 526 Y C 2.878 178.768 175.900 -0.017 0.000 1.141 526 Y CA 0.532 58.638 58.100 0.010 0.000 1.303 526 Y CB -0.786 37.693 38.460 0.032 0.000 1.015 526 Y HN 0.239 nan 8.280 nan 0.000 0.547 527 S N -1.195 114.553 115.700 0.080 0.000 2.453 527 S HA -0.136 4.337 4.470 0.005 0.000 0.231 527 S C 1.710 176.293 174.600 -0.028 0.000 1.005 527 S CA 0.807 59.017 58.200 0.018 0.000 0.949 527 S CB -0.324 62.869 63.200 -0.013 0.000 0.774 527 S HN 0.411 nan 8.310 nan 0.000 0.510 528 M N 1.409 120.969 119.600 -0.067 0.000 2.240 528 M HA 0.232 4.715 4.480 0.005 0.000 0.257 528 M C 1.282 177.579 176.300 -0.006 0.000 1.107 528 M CA 1.274 56.533 55.300 -0.069 0.000 1.169 528 M CB -0.245 32.278 32.600 -0.127 0.000 1.307 528 M HN 0.336 nan 8.290 nan 0.000 0.447 529 K N 0.408 120.827 120.400 0.033 0.000 2.263 529 K HA 0.585 4.909 4.320 0.005 0.000 0.272 529 K C -1.064 175.601 176.600 0.108 0.000 1.033 529 K CA -0.581 55.743 56.287 0.061 0.000 0.884 529 K CB 0.508 33.045 32.500 0.062 0.000 1.107 529 K HN 0.459 nan 8.250 nan 0.000 0.460 533 V N 1.937 121.861 119.914 0.018 0.000 2.332 533 V HA -0.050 4.073 4.120 0.005 0.000 0.248 533 V C 1.072 177.179 176.094 0.021 0.000 1.055 533 V CA 1.778 64.086 62.300 0.013 0.000 1.038 533 V CB -0.227 31.603 31.823 0.011 0.000 0.651 533 V HN 0.425 nan 8.190 nan 0.000 0.450 534 V N 3.601 123.530 119.914 0.026 0.000 2.421 534 V HA 0.196 4.320 4.120 0.005 0.000 0.271 534 V C -1.732 174.389 176.094 0.046 0.000 1.031 534 V CA -1.294 61.026 62.300 0.032 0.000 1.032 534 V CB 0.468 32.305 31.823 0.025 0.000 1.009 534 V HN 0.589 nan 8.190 nan 0.000 0.477 535 P HA 0.043 nan 4.420 nan 0.000 0.272 535 P C 0.698 178.057 177.300 0.099 0.000 1.223 535 P CA -0.436 62.714 63.100 0.084 0.000 0.784 535 P CB 1.075 32.834 31.700 0.098 0.000 0.923 536 L N 2.361 123.651 121.223 0.111 0.000 2.191 536 L HA -0.151 4.192 4.340 0.005 0.000 0.212 536 L C 2.336 179.260 176.870 0.090 0.000 1.103 536 L CA 1.567 56.454 54.840 0.080 0.000 0.769 536 L CB -1.603 40.521 42.059 0.107 0.000 0.908 536 L HN 0.358 nan 8.230 nan 0.000 0.438 537 Y N 0.354 120.667 120.300 0.022 0.000 2.114 537 Y HA -0.280 4.274 4.550 0.006 0.000 0.284 537 Y C 2.187 178.088 175.900 0.002 0.000 1.143 537 Y CA 2.151 60.259 58.100 0.013 0.000 1.135 537 Y CB -0.270 38.198 38.460 0.014 0.000 0.980 537 Y HN 0.284 nan 8.280 nan 0.000 0.499 538 D N 0.121 120.624 120.400 0.171 0.000 2.123 538 D HA -0.203 4.440 4.640 0.005 0.000 0.196 538 D C 2.067 178.347 176.300 -0.034 0.000 0.992 538 D CA 1.541 55.578 54.000 0.062 0.000 0.833 538 D CB -0.568 40.290 40.800 0.096 0.000 0.954 538 D HN 0.387 nan 8.370 nan 0.000 0.455 539 L N 0.282 121.491 121.223 -0.024 0.000 2.056 539 L HA -0.055 4.288 4.340 0.005 0.000 0.207 539 L C 1.935 178.755 176.870 -0.083 0.000 1.078 539 L CA 1.407 56.217 54.840 -0.050 0.000 0.749 539 L CB -0.551 41.481 42.059 -0.045 0.000 0.901 539 L HN 0.070 nan 8.230 nan 0.000 0.433 540 L N -1.370 119.788 121.223 -0.108 0.000 2.083 540 L HA -0.227 4.116 4.340 0.005 0.000 0.209 540 L C 2.525 179.310 176.870 -0.141 0.000 1.083 540 L CA 1.113 55.884 54.840 -0.116 0.000 0.752 540 L CB -0.488 41.503 42.059 -0.113 0.000 0.899 540 L HN 0.321 nan 8.230 nan 0.000 0.433 541 L N -0.495 120.600 121.223 -0.214 0.000 1.994 541 L HA -0.231 4.112 4.340 0.005 0.000 0.208 541 L C 2.522 179.316 176.870 -0.126 0.000 1.071 541 L CA 1.447 56.173 54.840 -0.190 0.000 0.745 541 L CB -0.507 41.419 42.059 -0.222 0.000 0.892 541 L HN 0.263 nan 8.230 nan 0.000 0.431 542 E N -0.328 119.806 120.200 -0.110 0.000 2.130 542 E HA -0.278 4.075 4.350 0.005 0.000 0.196 542 E C 2.288 178.788 176.600 -0.167 0.000 0.998 542 E CA 1.454 57.789 56.400 -0.108 0.000 0.806 542 E CB -0.109 29.543 29.700 -0.079 0.000 0.738 542 E HN 0.438 nan 8.360 nan 0.000 0.459 543 M N 0.163 119.667 119.600 -0.160 0.000 2.086 543 M HA -0.190 4.294 4.480 0.005 0.000 0.261 543 M C 2.239 178.358 176.300 -0.302 0.000 1.067 543 M CA 1.320 56.472 55.300 -0.247 0.000 1.116 543 M CB -0.237 32.368 32.600 0.009 0.000 1.348 543 M HN 0.164 nan 8.290 nan 0.000 0.407 544 L N -0.192 120.952 121.223 -0.131 0.000 2.187 544 L HA -0.257 4.086 4.340 0.005 0.000 0.213 544 L C 1.633 178.434 176.870 -0.116 0.000 1.100 544 L CA 0.930 55.720 54.840 -0.084 0.000 0.765 544 L CB -0.851 41.179 42.059 -0.048 0.000 0.904 544 L HN 0.305 nan 8.230 nan 0.000 0.437 545 D N -0.098 120.212 120.400 -0.150 0.000 2.162 545 D HA -0.027 4.616 4.640 0.005 0.000 0.205 545 D C 2.292 178.482 176.300 -0.183 0.000 0.964 545 D CA 1.211 55.132 54.000 -0.131 0.000 0.847 545 D CB -0.038 40.702 40.800 -0.101 0.000 0.988 545 D HN 0.219 nan 8.370 nan 0.000 0.480 546 A N 0.770 123.393 122.820 -0.328 0.000 1.883 546 A HA -0.174 4.149 4.320 0.005 0.000 0.217 546 A C 0.739 178.118 177.584 -0.341 0.000 1.186 546 A CA 1.517 53.312 52.037 -0.404 0.000 0.624 546 A CB -0.807 17.825 19.000 -0.613 0.000 0.822 546 A HN 0.461 nan 8.150 nan 0.000 0.444 547 H N -2.533 116.519 119.070 -0.029 0.000 2.587 547 H HA 0.713 5.271 4.556 0.004 0.000 0.245 547 H C -0.001 175.311 175.328 -0.027 0.000 1.238 547 H CA -0.278 55.751 56.048 -0.032 0.000 0.963 547 H CB 0.128 29.861 29.762 -0.049 0.000 1.904 547 H HN 0.411 nan 8.280 nan 0.000 0.584 548 R N 0.000 120.511 120.500 0.018 0.000 2.786 548 R HA 0.000 4.343 4.340 0.005 0.000 0.208 548 R CA 0.000 56.111 56.100 0.019 0.000 0.921 548 R CB 0.000 30.309 30.300 0.015 0.000 0.687 548 R HN 0.000 nan 8.270 nan 0.000 0.535