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 1r5k_1_B DATA FIRST_RESID 306 DATA SEQUENCE LALSLTADQM VSALLDAEPP ILYSEYDXXX XFSEASMMGL 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 LYDLLLEML 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 54.852 54.840 0.020 0.000 0.813 306 L CB 0.000 42.079 42.059 0.033 0.000 0.961 307 A N -0.352 122.491 122.820 0.039 0.000 2.119 307 A HA 0.266 4.586 4.320 0.000 0.000 0.217 307 A C 1.761 179.347 177.584 0.004 0.000 1.153 307 A CA 1.477 53.524 52.037 0.016 0.000 0.692 307 A CB -0.822 18.187 19.000 0.014 0.000 0.799 307 A HN 0.530 nan 8.150 nan 0.000 0.458 308 L N -0.022 121.216 121.223 0.025 0.000 2.446 308 L HA -0.021 4.319 4.340 0.000 0.000 0.219 308 L C 2.033 178.904 176.870 0.002 0.000 1.116 308 L CA 1.212 56.060 54.840 0.013 0.000 0.844 308 L CB -0.145 41.938 42.059 0.040 0.000 0.970 308 L HN 0.509 nan 8.230 nan 0.000 0.457 309 S N -0.880 114.822 115.700 0.002 0.000 2.540 309 S HA 0.253 4.723 4.470 0.000 0.000 0.218 309 S C 0.645 175.236 174.600 -0.015 0.000 0.977 309 S CA -0.471 57.726 58.200 -0.004 0.000 0.918 309 S CB -0.280 62.920 63.200 0.000 0.000 0.806 309 S HN 0.148 nan 8.310 nan 0.000 0.496 310 L N 3.165 124.376 121.223 -0.021 0.000 2.439 310 L HA 0.279 4.619 4.340 0.000 0.000 0.269 310 L C 1.157 177.997 176.870 -0.050 0.000 1.179 310 L CA -0.455 54.366 54.840 -0.033 0.000 0.828 310 L CB 0.220 42.257 42.059 -0.036 0.000 1.106 310 L HN 0.255 nan 8.230 nan 0.000 0.467 311 T N -0.986 113.531 114.554 -0.063 0.000 2.788 311 T HA 0.359 4.709 4.350 0.000 0.000 0.280 311 T C 1.151 175.758 174.700 -0.155 0.000 0.984 311 T CA -0.204 61.837 62.100 -0.098 0.000 0.972 311 T CB 1.381 70.196 68.868 -0.088 0.000 1.039 311 T HN 0.631 nan 8.240 nan 0.000 0.530 312 A N 0.545 123.197 122.820 -0.280 0.000 1.902 312 A HA -0.078 4.242 4.320 0.000 0.000 0.217 312 A C 2.020 179.409 177.584 -0.325 0.000 1.181 312 A CA 1.628 53.416 52.037 -0.415 0.000 0.623 312 A CB -1.049 17.389 19.000 -0.938 0.000 0.818 312 A HN 0.879 nan 8.150 nan 0.000 0.443 313 D N -0.484 119.744 120.400 -0.286 0.000 2.144 313 D HA -0.144 4.496 4.640 0.000 0.000 0.199 313 D C 2.122 178.386 176.300 -0.060 0.000 0.984 313 D CA 1.347 55.292 54.000 -0.091 0.000 0.834 313 D CB -0.414 40.375 40.800 -0.017 0.000 0.955 313 D HN 0.610 nan 8.370 nan 0.000 0.465 314 Q N -0.515 119.242 119.800 -0.070 0.000 2.170 314 Q HA -0.121 4.219 4.340 0.000 0.000 0.203 314 Q C 2.061 178.036 176.000 -0.042 0.000 0.976 314 Q CA 0.929 56.706 55.803 -0.043 0.000 0.858 314 Q CB -0.045 28.669 28.738 -0.040 0.000 0.907 314 Q HN 0.210 nan 8.270 nan 0.000 0.433 315 M N -0.414 119.150 119.600 -0.060 0.000 2.123 315 M HA -0.119 4.361 4.480 0.000 0.000 0.263 315 M C 1.896 178.174 176.300 -0.038 0.000 1.069 315 M CA 1.230 56.498 55.300 -0.052 0.000 1.133 315 M CB -0.033 32.528 32.600 -0.066 0.000 1.356 315 M HN -0.026 nan 8.290 nan 0.000 0.415 316 V N -0.281 119.614 119.914 -0.033 0.000 2.282 316 V HA -0.304 3.816 4.120 0.000 0.000 0.249 316 V C 2.416 178.510 176.094 -0.000 0.000 1.057 316 V CA 2.175 64.469 62.300 -0.010 0.000 1.032 316 V CB -1.235 30.596 31.823 0.014 0.000 0.645 316 V HN 0.560 nan 8.190 nan 0.000 0.447 317 S N -0.249 115.451 115.700 0.000 0.000 2.359 317 S HA -0.258 4.212 4.470 0.000 0.000 0.222 317 S C 2.245 176.850 174.600 0.007 0.000 1.038 317 S CA 1.695 59.900 58.200 0.008 0.000 1.051 317 S CB -0.643 62.560 63.200 0.005 0.000 0.944 317 S HN 0.681 nan 8.310 nan 0.000 0.433 318 A N 1.387 124.204 122.820 -0.005 0.000 1.892 318 A HA -0.133 4.187 4.320 0.000 0.000 0.218 318 A C 2.155 179.738 177.584 -0.001 0.000 1.188 318 A CA 1.588 53.619 52.037 -0.009 0.000 0.631 318 A CB -0.924 18.061 19.000 -0.026 0.000 0.822 318 A HN 0.487 nan 8.150 nan 0.000 0.447 319 L N -0.998 120.223 121.223 -0.003 0.000 2.046 319 L HA -0.176 4.164 4.340 0.000 0.000 0.208 319 L C 2.600 179.505 176.870 0.059 0.000 1.077 319 L CA 1.164 56.015 54.840 0.019 0.000 0.747 319 L CB -0.538 41.517 42.059 -0.006 0.000 0.896 319 L HN 0.391 nan 8.230 nan 0.000 0.432 320 L N -0.555 120.693 121.223 0.042 0.000 2.141 320 L HA -0.213 4.127 4.340 0.000 0.000 0.209 320 L C 1.831 178.744 176.870 0.071 0.000 1.094 320 L CA 1.241 56.115 54.840 0.056 0.000 0.763 320 L CB -0.445 41.640 42.059 0.045 0.000 0.908 320 L HN 0.240 nan 8.230 nan 0.000 0.437 321 D N -0.213 120.223 120.400 0.059 0.000 2.269 321 D HA -0.084 4.556 4.640 0.000 0.000 0.208 321 D C 2.102 178.454 176.300 0.086 0.000 0.963 321 D CA 0.961 54.998 54.000 0.061 0.000 0.864 321 D CB 0.116 40.940 40.800 0.040 0.000 0.936 321 D HN 0.291 nan 8.370 nan 0.000 0.505 322 A N 0.397 123.282 122.820 0.110 0.000 2.123 322 A HA -0.035 4.285 4.320 0.000 0.000 0.214 322 A C 0.884 178.649 177.584 0.302 0.000 1.152 322 A CA 0.291 52.428 52.037 0.167 0.000 0.728 322 A CB 0.029 19.088 19.000 0.099 0.000 0.814 322 A HN -0.009 nan 8.150 nan 0.000 0.464 323 E N 1.512 121.848 120.200 0.227 0.000 2.608 323 E HA 0.078 4.428 4.350 0.000 0.000 0.259 323 E C -2.180 174.491 176.600 0.117 0.000 0.951 323 E CA -0.734 55.758 56.400 0.154 0.000 0.945 323 E CB 0.318 30.080 29.700 0.104 0.000 0.916 323 E HN 0.391 nan 8.360 nan 0.000 0.477 324 P HA 0.335 nan 4.420 nan 0.000 0.281 324 P C -2.402 174.882 177.300 -0.026 0.000 1.264 324 P CA -1.427 61.703 63.100 0.051 0.000 0.824 324 P CB 0.084 31.806 31.700 0.038 0.000 1.092 325 P HA 0.271 nan 4.420 nan 0.000 0.273 325 P C -0.141 177.080 177.300 -0.131 0.000 1.250 325 P CA -0.098 62.960 63.100 -0.071 0.000 0.793 325 P CB 0.741 32.406 31.700 -0.059 0.000 1.011 326 I N 0.713 121.237 120.570 -0.076 0.000 2.385 326 I HA 0.195 4.365 4.170 0.000 0.000 0.294 326 I C 0.430 176.487 176.117 -0.099 0.000 0.988 326 I CA -0.826 60.413 61.300 -0.102 0.000 1.265 326 I CB 0.695 38.635 38.000 -0.100 0.000 1.388 326 I HN 0.107 nan 8.210 nan 0.000 0.480 327 L N 6.464 127.618 121.223 -0.115 0.000 2.360 327 L HA 0.403 4.743 4.340 0.000 0.000 0.271 327 L C -0.934 175.893 176.870 -0.073 0.000 1.057 327 L CA -0.729 54.095 54.840 -0.027 0.000 0.803 327 L CB 0.775 42.827 42.059 -0.012 0.000 1.207 327 L HN 0.391 nan 8.230 nan 0.000 0.445 328 Y N -0.086 120.212 120.300 -0.003 0.000 2.453 328 Y HA 0.336 4.886 4.550 0.000 0.000 0.326 328 Y C 0.686 176.593 175.900 0.013 0.000 1.186 328 Y CA -0.033 58.072 58.100 0.008 0.000 1.200 328 Y CB 1.994 40.442 38.460 -0.020 0.000 1.247 328 Y HN 0.533 nan 8.280 nan 0.000 0.482 329 S N -0.209 115.599 115.700 0.181 0.000 2.713 329 S HA 0.228 4.698 4.470 0.000 0.000 0.277 329 S C 0.596 175.239 174.600 0.071 0.000 1.168 329 S CA -0.537 57.740 58.200 0.128 0.000 0.994 329 S CB 0.602 63.892 63.200 0.149 0.000 1.054 329 S HN 0.741 nan 8.310 nan 0.000 0.555 330 E N 0.328 120.564 120.200 0.060 0.000 2.481 330 E HA 0.141 4.491 4.350 0.000 0.000 0.198 330 E C -1.202 175.456 176.600 0.096 0.000 1.027 330 E CA 0.174 56.566 56.400 -0.012 0.000 0.900 330 E CB 0.360 30.067 29.700 0.013 0.000 0.993 330 E HN 0.542 nan 8.360 nan 0.000 0.482 331 Y N 0.819 121.151 120.300 0.053 0.000 2.914 331 Y HA -0.114 4.436 4.550 0.000 0.000 0.105 331 Y C -0.027 175.876 175.900 0.005 0.000 2.510 331 Y CA -0.797 57.323 58.100 0.033 0.000 1.226 331 Y CB -1.444 37.024 38.460 0.014 0.000 1.935 331 Y HN 0.156 nan 8.280 nan 0.000 0.256 338 S N -0.590 115.186 115.700 0.128 0.000 2.633 338 S HA 0.173 4.643 4.470 0.000 0.000 0.257 338 S C 1.451 176.037 174.600 -0.024 0.000 1.265 338 S CA 0.208 58.426 58.200 0.031 0.000 0.980 338 S CB 0.911 64.131 63.200 0.033 0.000 1.017 338 S HN 0.404 nan 8.310 nan 0.000 0.577 339 E N 0.304 120.482 120.200 -0.036 0.000 2.097 339 E HA -0.191 4.159 4.350 0.000 0.000 0.196 339 E C 2.282 178.855 176.600 -0.045 0.000 1.000 339 E CA 1.483 57.849 56.400 -0.055 0.000 0.804 339 E CB -0.517 29.163 29.700 -0.034 0.000 0.740 339 E HN 0.758 nan 8.360 nan 0.000 0.454 340 A N 0.620 123.430 122.820 -0.016 0.000 1.897 340 A HA -0.140 4.180 4.320 0.000 0.000 0.215 340 A C 2.230 179.817 177.584 0.005 0.000 1.181 340 A CA 1.675 53.708 52.037 -0.007 0.000 0.620 340 A CB -0.507 18.495 19.000 0.003 0.000 0.821 340 A HN 0.307 nan 8.150 nan 0.000 0.443 341 S N -0.793 114.926 115.700 0.031 0.000 2.383 341 S HA -0.201 4.269 4.470 0.000 0.000 0.227 341 S C 2.066 176.704 174.600 0.064 0.000 1.026 341 S CA 1.908 60.152 58.200 0.073 0.000 0.981 341 S CB -0.404 62.878 63.200 0.137 0.000 0.818 341 S HN 0.502 nan 8.310 nan 0.000 0.472 342 M N 0.680 120.269 119.600 -0.019 0.000 2.123 342 M HA 0.202 4.682 4.480 0.000 0.000 0.263 342 M C 1.995 178.231 176.300 -0.107 0.000 1.069 342 M CA 1.534 56.753 55.300 -0.134 0.000 1.133 342 M CB -0.346 32.059 32.600 -0.326 0.000 1.356 342 M HN 0.224 nan 8.290 nan 0.000 0.415 343 M N 0.085 119.633 119.600 -0.087 0.000 2.279 343 M HA 0.011 4.491 4.480 0.000 0.000 0.264 343 M C 2.115 178.396 176.300 -0.031 0.000 1.062 343 M CA 1.448 56.707 55.300 -0.068 0.000 1.099 343 M CB -1.936 30.625 32.600 -0.064 0.000 1.394 343 M HN 0.521 nan 8.290 nan 0.000 0.426 344 G N -0.009 108.784 108.800 -0.012 0.000 2.404 344 G HA2 -0.127 3.833 3.960 0.000 0.000 0.215 344 G HA3 -0.127 3.833 3.960 0.000 0.000 0.215 344 G C 1.647 176.555 174.900 0.014 0.000 1.174 344 G CA 0.285 45.390 45.100 0.008 0.000 0.780 344 G HN 0.406 nan 8.290 nan 0.000 0.537 345 L N 0.024 121.257 121.223 0.017 0.000 1.990 345 L HA -0.108 4.232 4.340 0.000 0.000 0.213 345 L C 2.964 179.826 176.870 -0.014 0.000 1.072 345 L CA 0.969 55.820 54.840 0.019 0.000 0.755 345 L CB -0.578 41.501 42.059 0.033 0.000 0.889 345 L HN 0.185 nan 8.230 nan 0.000 0.432 346 L N -1.025 120.159 121.223 -0.065 0.000 2.056 346 L HA -0.162 4.178 4.340 0.000 0.000 0.207 346 L C 2.642 179.526 176.870 0.024 0.000 1.078 346 L CA 1.413 56.209 54.840 -0.072 0.000 0.749 346 L CB -0.977 41.005 42.059 -0.128 0.000 0.901 346 L HN 0.261 nan 8.230 nan 0.000 0.433 347 T N -0.561 114.009 114.554 0.027 0.000 2.788 347 T HA -0.195 4.155 4.350 0.000 0.000 0.268 347 T C 1.800 176.533 174.700 0.055 0.000 1.044 347 T CA 1.524 63.658 62.100 0.058 0.000 1.139 347 T CB -0.347 68.547 68.868 0.043 0.000 0.867 347 T HN 0.361 nan 8.240 nan 0.000 0.454 348 N N 0.846 119.570 118.700 0.041 0.000 2.171 348 N HA -0.073 4.667 4.740 0.000 0.000 0.184 348 N C 1.983 177.527 175.510 0.057 0.000 1.021 348 N CA 0.876 53.951 53.050 0.041 0.000 0.854 348 N CB -0.201 38.307 38.487 0.035 0.000 0.994 348 N HN 0.224 nan 8.380 nan 0.000 0.426 349 L N 1.662 122.925 121.223 0.067 0.000 2.027 349 L HA 0.023 4.363 4.340 0.000 0.000 0.206 349 L C 2.465 179.400 176.870 0.109 0.000 1.074 349 L CA 1.799 56.693 54.840 0.090 0.000 0.745 349 L CB -1.116 41.004 42.059 0.102 0.000 0.898 349 L HN 0.183 nan 8.230 nan 0.000 0.433 350 A N -0.732 122.163 122.820 0.124 0.000 1.908 350 A HA -0.249 4.071 4.320 0.000 0.000 0.218 350 A C 2.004 179.640 177.584 0.086 0.000 1.181 350 A CA 2.068 54.194 52.037 0.148 0.000 0.627 350 A CB -0.866 18.253 19.000 0.198 0.000 0.818 350 A HN 0.545 nan 8.150 nan 0.000 0.445 351 D N -0.774 119.659 120.400 0.054 0.000 2.144 351 D HA -0.091 4.549 4.640 0.000 0.000 0.200 351 D C 2.172 178.488 176.300 0.028 0.000 0.978 351 D CA 1.024 55.029 54.000 0.008 0.000 0.833 351 D CB -0.316 40.486 40.800 0.004 0.000 0.961 351 D HN 0.451 nan 8.370 nan 0.000 0.470 352 R N 0.284 120.824 120.500 0.068 0.000 2.115 352 R HA -0.039 4.301 4.340 0.000 0.000 0.226 352 R C 2.055 178.470 176.300 0.192 0.000 1.100 352 R CA 0.641 56.810 56.100 0.116 0.000 0.980 352 R CB 0.045 30.424 30.300 0.132 0.000 0.875 352 R HN 0.133 nan 8.270 nan 0.000 0.445 353 E N 0.629 120.915 120.200 0.143 0.000 2.072 353 E HA -0.154 4.196 4.350 0.000 0.000 0.190 353 E C 1.715 178.395 176.600 0.133 0.000 0.982 353 E CA 0.582 57.066 56.400 0.140 0.000 0.803 353 E CB 0.007 29.769 29.700 0.104 0.000 0.755 353 E HN 0.037 nan 8.360 nan 0.000 0.453 354 L N 0.019 121.292 121.223 0.083 0.000 2.042 354 L HA -0.168 4.172 4.340 0.000 0.000 0.210 354 L C 2.109 179.001 176.870 0.036 0.000 1.076 354 L CA 1.506 56.365 54.840 0.032 0.000 0.749 354 L CB -0.546 41.453 42.059 -0.099 0.000 0.893 354 L HN 0.077 nan 8.230 nan 0.000 0.432 355 V N -0.731 119.195 119.914 0.020 0.000 2.515 355 V HA -0.284 3.836 4.120 0.000 0.000 0.250 355 V C 2.539 178.602 176.094 -0.052 0.000 1.058 355 V CA 1.697 63.977 62.300 -0.033 0.000 1.064 355 V CB -0.925 30.851 31.823 -0.079 0.000 0.675 355 V HN 0.557 nan 8.190 nan 0.000 0.461 356 H N -0.937 118.158 119.070 0.042 0.000 2.357 356 H HA -0.102 4.454 4.556 0.000 0.000 0.301 356 H C 2.292 177.679 175.328 0.099 0.000 1.082 356 H CA 1.978 58.062 56.048 0.059 0.000 1.342 356 H CB -0.148 29.639 29.762 0.042 0.000 1.389 356 H HN 0.359 nan 8.280 nan 0.000 0.511 357 M N 0.656 120.378 119.600 0.203 0.000 2.195 357 M HA -0.185 4.295 4.480 0.000 0.000 0.260 357 M C 1.947 178.409 176.300 0.269 0.000 1.066 357 M CA 1.413 56.858 55.300 0.242 0.000 1.089 357 M CB -0.144 32.566 32.600 0.183 0.000 1.377 357 M HN 0.131 nan 8.290 nan 0.000 0.411 358 I N 0.329 120.982 120.570 0.139 0.000 2.179 358 I HA -0.326 3.844 4.170 0.000 0.000 0.242 358 I C 1.537 177.680 176.117 0.044 0.000 1.088 358 I CA 1.601 62.945 61.300 0.073 0.000 1.357 358 I CB -0.582 37.445 38.000 0.046 0.000 1.051 358 I HN 0.355 nan 8.210 nan 0.000 0.409 359 N N -0.424 118.320 118.700 0.074 0.000 2.457 359 N HA -0.170 4.570 4.740 0.000 0.000 0.180 359 N C 1.310 176.867 175.510 0.078 0.000 1.050 359 N CA 0.545 53.629 53.050 0.057 0.000 0.906 359 N CB -0.178 38.343 38.487 0.056 0.000 0.968 359 N HN 0.468 nan 8.380 nan 0.000 0.445 360 W N 1.751 123.022 121.300 -0.048 0.000 2.413 360 W HA 0.029 4.689 4.660 0.000 0.000 0.315 360 W C 2.207 178.626 176.519 -0.167 0.000 1.186 360 W CA 1.588 58.892 57.345 -0.070 0.000 1.326 360 W CB -0.702 28.731 29.460 -0.045 0.000 1.153 360 W HN -0.008 nan 8.180 nan 0.000 0.489 361 A N 1.247 123.753 122.820 -0.524 0.000 1.958 361 A HA -0.274 4.046 4.320 0.000 0.000 0.221 361 A C 1.995 178.997 177.584 -0.970 0.000 1.178 361 A CA 2.267 53.568 52.037 -1.227 0.000 0.642 361 A CB -0.813 17.460 19.000 -1.212 0.000 0.816 361 A HN 0.436 nan 8.150 nan 0.000 0.453 362 K N -0.723 119.408 120.400 -0.448 0.000 2.148 362 K HA -0.074 4.246 4.320 0.000 0.000 0.204 362 K C 1.856 178.377 176.600 -0.131 0.000 1.050 362 K CA 1.113 57.321 56.287 -0.132 0.000 0.942 362 K CB -0.148 32.344 32.500 -0.014 0.000 0.724 362 K HN 0.463 nan 8.250 nan 0.000 0.446 363 R N 0.898 121.267 120.500 -0.218 0.000 2.313 363 R HA 0.062 4.402 4.340 0.000 0.000 0.199 363 R C 0.233 176.394 176.300 -0.232 0.000 0.958 363 R CA 0.002 56.003 56.100 -0.166 0.000 1.047 363 R CB 0.194 30.428 30.300 -0.109 0.000 0.955 363 R HN -0.105 nan 8.270 nan 0.000 0.481 364 V N 3.683 123.365 119.914 -0.387 0.000 2.427 364 V HA 0.115 4.235 4.120 0.000 0.000 0.268 364 V C -2.072 173.937 176.094 -0.143 0.000 1.046 364 V CA -1.858 60.231 62.300 -0.352 0.000 0.970 364 V CB 1.032 32.515 31.823 -0.567 0.000 1.001 364 V HN -0.016 nan 8.190 nan 0.000 0.476 365 P HA 0.104 nan 4.420 nan 0.000 0.255 365 P C 1.003 178.288 177.300 -0.025 0.000 1.161 365 P CA 1.698 64.770 63.100 -0.046 0.000 0.768 365 P CB 0.182 31.851 31.700 -0.052 0.000 0.746 366 G N 3.136 111.956 108.800 0.033 0.000 2.308 366 G HA2 -0.367 3.593 3.960 0.000 0.000 0.221 366 G HA3 -0.367 3.593 3.960 0.000 0.000 0.221 366 G C 0.917 175.890 174.900 0.123 0.000 1.032 366 G CA 0.122 45.270 45.100 0.079 0.000 0.623 366 G HN 0.481 nan 8.290 nan 0.000 0.506 367 F N 1.528 121.440 119.950 -0.063 0.000 2.154 367 F HA 0.075 4.602 4.527 0.000 0.000 0.301 367 F C 2.429 178.213 175.800 -0.026 0.000 1.087 367 F CA 2.586 60.546 58.000 -0.067 0.000 1.274 367 F CB -0.048 38.859 39.000 -0.154 0.000 1.009 367 F HN 0.170 nan 8.300 nan 0.000 0.485 368 V N -0.124 119.868 119.914 0.130 0.000 3.461 368 V HA -0.120 4.000 4.120 0.000 0.000 0.267 368 V C 1.109 177.187 176.094 -0.025 0.000 1.186 368 V CA 1.451 63.788 62.300 0.061 0.000 1.154 368 V CB -0.585 31.291 31.823 0.089 0.000 0.802 368 V HN 0.245 nan 8.190 nan 0.000 0.474 369 D N -0.233 120.158 120.400 -0.014 0.000 2.323 369 D HA 0.067 4.707 4.640 0.000 0.000 0.209 369 D C 0.609 176.828 176.300 -0.134 0.000 0.973 369 D CA 0.249 54.206 54.000 -0.072 0.000 0.874 369 D CB 0.158 40.908 40.800 -0.082 0.000 0.930 369 D HN 0.274 nan 8.370 nan 0.000 0.521 370 L N 1.180 122.311 121.223 -0.152 0.000 2.439 370 L HA 0.175 4.515 4.340 0.000 0.000 0.261 370 L C 1.311 178.057 176.870 -0.206 0.000 1.153 370 L CA -0.399 54.321 54.840 -0.199 0.000 0.808 370 L CB 0.720 42.602 42.059 -0.295 0.000 1.126 370 L HN -0.046 nan 8.230 nan 0.000 0.460 371 T N -0.791 113.650 114.554 -0.189 0.000 2.856 371 T HA 0.136 4.486 4.350 0.000 0.000 0.306 371 T C 1.349 175.963 174.700 -0.142 0.000 1.062 371 T CA -0.474 61.542 62.100 -0.141 0.000 1.083 371 T CB 0.462 69.258 68.868 -0.118 0.000 0.984 371 T HN 0.347 nan 8.240 nan 0.000 0.542 372 L N 1.119 122.298 121.223 -0.073 0.000 1.989 372 L HA -0.040 4.300 4.340 0.000 0.000 0.211 372 L C 2.671 179.528 176.870 -0.021 0.000 1.071 372 L CA 2.401 57.219 54.840 -0.036 0.000 0.749 372 L CB -1.487 40.577 42.059 0.009 0.000 0.890 372 L HN 1.051 nan 8.230 nan 0.000 0.431 373 H N -1.195 117.830 119.070 -0.076 0.000 2.457 373 H HA -0.164 4.392 4.556 0.000 0.000 0.297 373 H C 1.681 176.971 175.328 -0.063 0.000 1.092 373 H CA 2.043 58.059 56.048 -0.053 0.000 1.309 373 H CB -0.048 29.669 29.762 -0.075 0.000 1.382 373 H HN 0.382 nan 8.280 nan 0.000 0.535 374 D N -0.070 120.135 120.400 -0.325 0.000 2.162 374 D HA -0.097 4.543 4.640 0.000 0.000 0.205 374 D C 2.153 178.334 176.300 -0.199 0.000 0.964 374 D CA 0.809 54.559 54.000 -0.417 0.000 0.847 374 D CB -0.199 40.286 40.800 -0.524 0.000 0.988 374 D HN 0.554 nan 8.370 nan 0.000 0.480 375 Q N 0.320 119.959 119.800 -0.267 0.000 2.077 375 Q HA -0.125 4.215 4.340 0.000 0.000 0.206 375 Q C 2.309 178.371 176.000 0.103 0.000 0.989 375 Q CA 1.117 56.739 55.803 -0.303 0.000 0.853 375 Q CB -0.026 28.541 28.738 -0.285 0.000 0.907 375 Q HN 0.127 nan 8.270 nan 0.000 0.418 376 V N 0.308 120.258 119.914 0.060 0.000 2.427 376 V HA -0.264 3.856 4.120 0.000 0.000 0.248 376 V C 2.238 178.407 176.094 0.126 0.000 1.051 376 V CA 1.834 64.205 62.300 0.118 0.000 1.048 376 V CB -0.740 31.137 31.823 0.090 0.000 0.666 376 V HN 0.520 nan 8.190 nan 0.000 0.456 377 H N -0.494 118.551 119.070 -0.042 0.000 2.353 377 H HA -0.143 4.413 4.556 0.000 0.000 0.300 377 H C 2.259 177.673 175.328 0.143 0.000 1.090 377 H CA 1.651 57.716 56.048 0.030 0.000 1.327 377 H CB 0.148 29.903 29.762 -0.011 0.000 1.383 377 H HN 0.246 nan 8.280 nan 0.000 0.508 378 L N 0.876 122.207 121.223 0.181 0.000 2.042 378 L HA -0.191 4.149 4.340 0.000 0.000 0.210 378 L C 2.812 179.775 176.870 0.154 0.000 1.076 378 L CA 1.207 56.146 54.840 0.165 0.000 0.749 378 L CB -1.084 41.159 42.059 0.307 0.000 0.893 378 L HN 0.281 nan 8.230 nan 0.000 0.432 379 L N -1.424 119.936 121.223 0.228 0.000 2.072 379 L HA -0.163 4.177 4.340 0.000 0.000 0.205 379 L C 2.453 179.495 176.870 0.286 0.000 1.079 379 L CA 0.841 55.834 54.840 0.254 0.000 0.752 379 L CB -0.375 41.834 42.059 0.251 0.000 0.906 379 L HN 0.276 nan 8.230 nan 0.000 0.436 380 E N -0.568 119.760 120.200 0.212 0.000 2.097 380 E HA -0.288 4.062 4.350 0.000 0.000 0.196 380 E C 2.196 178.889 176.600 0.155 0.000 1.000 380 E CA 1.876 58.423 56.400 0.245 0.000 0.804 380 E CB -0.046 29.716 29.700 0.104 0.000 0.740 380 E HN 0.555 nan 8.360 nan 0.000 0.454 381 C N -0.748 118.529 119.300 -0.039 0.000 2.495 381 C HA 0.183 4.643 4.460 0.000 0.000 0.275 381 C C 2.343 177.268 174.990 -0.108 0.000 1.392 381 C CA 0.569 59.516 59.018 -0.119 0.000 1.766 381 C CB -0.272 27.342 27.740 -0.210 0.000 1.933 381 C HN 0.486 nan 8.230 nan 0.000 0.519 382 A N 0.124 122.931 122.820 -0.021 0.000 2.288 382 A HA 0.114 4.434 4.320 0.000 0.000 0.216 382 A C 1.887 179.450 177.584 -0.034 0.000 1.199 382 A CA 0.042 52.067 52.037 -0.021 0.000 0.891 382 A CB -0.556 18.488 19.000 0.073 0.000 0.923 382 A HN 0.811 nan 8.150 nan 0.000 0.500 383 W N -0.368 120.926 121.300 -0.010 0.000 2.358 383 W HA -0.153 4.507 4.660 0.000 0.000 0.303 383 W C 1.192 177.686 176.519 -0.043 0.000 1.208 383 W CA 1.225 58.564 57.345 -0.010 0.000 1.274 383 W CB -0.990 28.470 29.460 -0.001 0.000 1.138 383 W HN 0.264 nan 8.180 nan 0.000 0.515 384 L N 1.865 122.458 121.223 -1.050 0.000 2.141 384 L HA -0.081 4.259 4.340 0.000 0.000 0.209 384 L C 2.572 179.233 176.870 -0.348 0.000 1.094 384 L CA 2.005 56.327 54.840 -0.864 0.000 0.763 384 L CB -0.874 40.431 42.059 -1.256 0.000 0.908 384 L HN -0.022 nan 8.230 nan 0.000 0.437 385 E N -0.399 119.630 120.200 -0.285 0.000 2.051 385 E HA -0.241 4.109 4.350 0.000 0.000 0.192 385 E C 2.247 178.806 176.600 -0.069 0.000 0.991 385 E CA 1.765 58.080 56.400 -0.142 0.000 0.799 385 E CB -0.212 29.426 29.700 -0.104 0.000 0.748 385 E HN 0.545 nan 8.360 nan 0.000 0.449 386 I N 0.609 121.148 120.570 -0.052 0.000 2.226 386 I HA -0.267 3.903 4.170 0.000 0.000 0.245 386 I C 2.176 178.270 176.117 -0.038 0.000 1.100 386 I CA 0.547 61.815 61.300 -0.053 0.000 1.374 386 I CB -0.090 37.877 38.000 -0.056 0.000 1.057 386 I HN 0.116 nan 8.210 nan 0.000 0.413 387 L N -0.281 120.947 121.223 0.008 0.000 2.042 387 L HA -0.220 4.120 4.340 0.000 0.000 0.210 387 L C 2.432 179.310 176.870 0.014 0.000 1.076 387 L CA 2.008 56.873 54.840 0.042 0.000 0.749 387 L CB -0.603 41.530 42.059 0.123 0.000 0.893 387 L HN 0.233 nan 8.230 nan 0.000 0.432 388 M N -1.998 117.593 119.600 -0.013 0.000 2.236 388 M HA -0.152 4.328 4.480 0.000 0.000 0.266 388 M C 2.272 178.593 176.300 0.035 0.000 1.070 388 M CA 1.364 56.649 55.300 -0.024 0.000 1.137 388 M CB -0.165 32.401 32.600 -0.057 0.000 1.378 388 M HN 0.186 nan 8.290 nan 0.000 0.426 389 I N -0.068 120.559 120.570 0.093 0.000 2.394 389 I HA -0.165 4.005 4.170 0.000 0.000 0.251 389 I C 2.083 178.422 176.117 0.370 0.000 1.136 389 I CA 1.329 62.779 61.300 0.251 0.000 1.425 389 I CB -0.222 37.920 38.000 0.235 0.000 1.079 389 I HN 0.286 nan 8.210 nan 0.000 0.425 390 G N 0.719 109.672 108.800 0.255 0.000 2.421 390 G HA2 -0.239 3.721 3.960 0.000 0.000 0.217 390 G HA3 -0.239 3.721 3.960 0.000 0.000 0.217 390 G C 1.533 176.497 174.900 0.105 0.000 1.143 390 G CA 0.609 45.872 45.100 0.271 0.000 0.784 390 G HN 0.390 nan 8.290 nan 0.000 0.541 391 L N 0.668 121.891 121.223 -0.001 0.000 2.056 391 L HA 0.095 4.435 4.340 0.000 0.000 0.207 391 L C 2.764 179.554 176.870 -0.132 0.000 1.078 391 L CA 1.328 56.067 54.840 -0.169 0.000 0.749 391 L CB -0.469 41.397 42.059 -0.322 0.000 0.901 391 L HN 0.039 nan 8.230 nan 0.000 0.433 392 V N -0.431 119.479 119.914 -0.007 0.000 2.490 392 V HA -0.283 3.837 4.120 0.000 0.000 0.250 392 V C 2.139 178.325 176.094 0.153 0.000 1.061 392 V CA 2.057 64.385 62.300 0.046 0.000 1.064 392 V CB -0.682 31.205 31.823 0.107 0.000 0.670 392 V HN 0.777 nan 8.190 nan 0.000 0.461 393 W N 0.939 122.223 121.300 -0.026 0.000 2.407 393 W HA -0.139 4.521 4.660 0.000 0.000 0.305 393 W C 2.458 178.836 176.519 -0.235 0.000 1.196 393 W CA 1.225 58.444 57.345 -0.210 0.000 1.311 393 W CB -0.279 28.712 29.460 -0.783 0.000 1.135 393 W HN 0.137 nan 8.180 nan 0.000 0.514 394 R N 0.385 120.689 120.500 -0.327 0.000 2.120 394 R HA -0.115 4.225 4.340 0.000 0.000 0.234 394 R C 2.222 178.360 176.300 -0.270 0.000 1.123 394 R CA 1.869 57.744 56.100 -0.375 0.000 0.975 394 R CB -0.520 29.647 30.300 -0.220 0.000 0.866 394 R HN 0.051 nan 8.270 nan 0.000 0.446 395 S N 0.668 116.244 115.700 -0.206 0.000 2.562 395 S HA -0.008 4.462 4.470 0.000 0.000 0.221 395 S C 1.543 176.102 174.600 -0.068 0.000 0.975 395 S CA 0.172 58.295 58.200 -0.128 0.000 0.918 395 S CB 0.064 63.155 63.200 -0.182 0.000 0.772 395 S HN 0.241 nan 8.310 nan 0.000 0.531 396 M N 1.538 121.046 119.600 -0.153 0.000 2.151 396 M HA -0.177 4.303 4.480 0.000 0.000 0.256 396 M C 0.889 177.107 176.300 -0.138 0.000 1.072 396 M CA 1.565 56.783 55.300 -0.137 0.000 1.090 396 M CB -0.081 32.357 32.600 -0.271 0.000 1.294 396 M HN 0.022 nan 8.290 nan 0.000 0.415 397 E N -0.112 119.959 120.200 -0.214 0.000 2.303 397 E HA 0.062 4.412 4.350 0.000 0.000 0.211 397 E C -0.669 175.659 176.600 -0.454 0.000 1.223 397 E CA 0.339 56.564 56.400 -0.292 0.000 1.344 397 E CB -0.429 29.063 29.700 -0.346 0.000 1.299 397 E HN 0.525 nan 8.360 nan 0.000 0.441 398 H N 0.012 119.010 119.070 -0.120 0.000 2.439 398 H HA 0.230 4.786 4.556 0.000 0.000 0.228 398 H C -2.375 172.910 175.328 -0.071 0.000 1.423 398 H CA -1.914 54.079 56.048 -0.091 0.000 1.386 398 H CB 0.728 30.430 29.762 -0.100 0.000 1.641 398 H HN -0.044 nan 8.280 nan 0.000 0.508 399 P HA -0.083 nan 4.420 nan 0.000 0.261 399 P C 1.189 178.500 177.300 0.018 0.000 1.165 399 P CA 1.525 64.625 63.100 -0.001 0.000 0.759 399 P CB 0.470 32.160 31.700 -0.016 0.000 0.772 400 G N 1.471 110.278 108.800 0.011 0.000 2.155 400 G HA2 -0.291 3.669 3.960 0.000 0.000 0.257 400 G HA3 -0.291 3.669 3.960 0.000 0.000 0.257 400 G C 0.073 174.992 174.900 0.032 0.000 0.983 400 G CA 0.406 45.520 45.100 0.023 0.000 0.676 400 G HN 0.570 nan 8.290 nan 0.000 0.528 401 K N -1.154 119.254 120.400 0.014 0.000 2.480 401 K HA 0.803 5.123 4.320 0.000 0.000 0.258 401 K C -0.514 176.033 176.600 -0.089 0.000 0.990 401 K CA -0.917 55.370 56.287 0.000 0.000 0.857 401 K CB 1.855 34.372 32.500 0.028 0.000 1.384 401 K HN 0.070 nan 8.250 nan 0.000 0.446 402 L N 2.528 123.666 121.223 -0.142 0.000 2.349 402 L HA 0.456 4.796 4.340 0.000 0.000 0.278 402 L C -0.884 175.824 176.870 -0.270 0.000 0.996 402 L CA -0.737 53.914 54.840 -0.315 0.000 0.825 402 L CB 1.538 43.247 42.059 -0.582 0.000 1.243 402 L HN 0.416 nan 8.230 nan 0.000 0.412 403 L N 3.119 124.134 121.223 -0.346 0.000 2.358 403 L HA 0.239 4.579 4.340 0.000 0.000 0.274 403 L C 0.483 177.197 176.870 -0.261 0.000 1.136 403 L CA -0.013 54.651 54.840 -0.293 0.000 0.970 403 L CB 0.153 41.977 42.059 -0.392 0.000 1.314 403 L HN 0.548 nan 8.230 nan 0.000 0.427 404 F N 2.669 122.540 119.950 -0.132 0.000 2.234 404 F HA 0.111 4.638 4.527 0.000 0.000 0.299 404 F C 1.354 177.097 175.800 -0.095 0.000 1.087 404 F CA 0.886 58.833 58.000 -0.088 0.000 1.340 404 F CB 0.059 39.036 39.000 -0.038 0.000 1.031 404 F HN 0.510 nan 8.300 nan 0.000 0.500 405 A N -1.701 121.146 122.820 0.046 0.000 2.608 405 A HA 0.473 4.793 4.320 0.000 0.000 0.292 405 A C -2.145 175.351 177.584 -0.147 0.000 1.066 405 A CA -1.017 50.966 52.037 -0.090 0.000 0.676 405 A CB 0.203 19.175 19.000 -0.046 0.000 1.277 405 A HN -0.168 nan 8.150 nan 0.000 0.413 406 P HA -0.139 nan 4.420 nan 0.000 0.220 406 P C 0.593 177.871 177.300 -0.036 0.000 1.144 406 P CA 1.915 64.890 63.100 -0.209 0.000 0.800 406 P CB 0.078 31.558 31.700 -0.367 0.000 0.772 407 N N -1.564 117.162 118.700 0.043 0.000 2.282 407 N HA 0.132 4.872 4.740 0.000 0.000 0.240 407 N C -0.381 175.220 175.510 0.153 0.000 1.182 407 N CA -0.135 53.023 53.050 0.179 0.000 0.874 407 N CB 0.059 38.802 38.487 0.428 0.000 1.126 407 N HN 0.039 nan 8.380 nan 0.000 0.516 408 L N 0.931 122.215 121.223 0.101 0.000 2.534 408 L HA 0.478 4.818 4.340 0.000 0.000 0.259 408 L C -1.854 175.095 176.870 0.132 0.000 1.108 408 L CA -0.756 54.168 54.840 0.139 0.000 0.905 408 L CB 1.227 43.385 42.059 0.165 0.000 1.138 408 L HN 0.084 nan 8.230 nan 0.000 0.475 409 L N 4.516 125.793 121.223 0.091 0.000 2.294 409 L HA 0.641 4.981 4.340 0.000 0.000 0.283 409 L C -1.341 175.601 176.870 0.120 0.000 1.015 409 L CA -0.069 54.795 54.840 0.040 0.000 0.831 409 L CB 1.149 43.178 42.059 -0.051 0.000 1.217 409 L HN 0.446 nan 8.230 nan 0.000 0.420 410 L N 3.626 124.957 121.223 0.180 0.000 2.331 410 L HA 0.511 4.851 4.340 0.000 0.000 0.275 410 L C -0.115 176.872 176.870 0.196 0.000 1.022 410 L CA -0.850 54.133 54.840 0.238 0.000 0.812 410 L CB 1.514 43.789 42.059 0.360 0.000 1.257 410 L HN 0.485 nan 8.230 nan 0.000 0.435 411 D N 1.063 121.591 120.400 0.213 0.000 2.304 411 D HA 0.091 4.731 4.640 0.000 0.000 0.247 411 D C 0.969 177.419 176.300 0.250 0.000 1.089 411 D CA -0.297 53.809 54.000 0.177 0.000 0.910 411 D CB 1.421 42.306 40.800 0.142 0.000 1.199 411 D HN 0.360 nan 8.370 nan 0.000 0.426 412 R N 2.337 122.955 120.500 0.197 0.000 2.162 412 R HA -0.246 4.094 4.340 0.000 0.000 0.245 412 R C 1.254 177.663 176.300 0.180 0.000 1.129 412 R CA 1.750 57.981 56.100 0.219 0.000 0.940 412 R CB -0.661 29.714 30.300 0.125 0.000 0.875 412 R HN 0.466 nan 8.270 nan 0.000 0.437 413 N N 0.843 119.611 118.700 0.112 0.000 2.166 413 N HA -0.131 4.609 4.740 0.000 0.000 0.186 413 N C 1.628 177.150 175.510 0.020 0.000 1.019 413 N CA 1.184 54.268 53.050 0.057 0.000 0.856 413 N CB -0.173 38.346 38.487 0.055 0.000 0.993 413 N HN 0.415 nan 8.380 nan 0.000 0.426 414 Q N -0.810 119.024 119.800 0.057 0.000 2.500 414 Q HA 0.050 4.390 4.340 0.000 0.000 0.213 414 Q C 1.795 177.676 176.000 -0.197 0.000 0.974 414 Q CA 0.741 56.530 55.803 -0.024 0.000 0.918 414 Q CB -0.046 28.728 28.738 0.060 0.000 0.980 414 Q HN 0.399 nan 8.270 nan 0.000 0.505 415 G N 1.630 110.265 108.800 -0.276 0.000 2.403 415 G HA2 -0.217 3.743 3.960 0.000 0.000 0.216 415 G HA3 -0.217 3.743 3.960 0.000 0.000 0.216 415 G C 1.207 175.847 174.900 -0.433 0.000 1.154 415 G CA 0.160 44.788 45.100 -0.787 0.000 0.784 415 G HN 0.220 nan 8.290 nan 0.000 0.538 416 K N -0.265 119.998 120.400 -0.230 0.000 2.520 416 K HA -0.045 4.275 4.320 0.000 0.000 0.197 416 K C 2.087 178.601 176.600 -0.143 0.000 1.043 416 K CA 0.289 56.489 56.287 -0.146 0.000 0.944 416 K CB -0.316 32.137 32.500 -0.078 0.000 0.770 416 K HN 0.286 nan 8.250 nan 0.000 0.480 417 C N 0.570 119.750 119.300 -0.199 0.000 2.432 417 C HA -0.020 4.440 4.460 0.000 0.000 0.282 417 C C 0.927 175.822 174.990 -0.158 0.000 1.388 417 C CA 0.286 59.191 59.018 -0.188 0.000 1.777 417 C CB -0.216 27.336 27.740 -0.314 0.000 1.882 417 C HN 0.067 nan 8.230 nan 0.000 0.520 418 V N 2.327 122.140 119.914 -0.169 0.000 2.385 418 V HA 0.162 4.282 4.120 0.000 0.000 0.277 418 V C -0.325 175.747 176.094 -0.036 0.000 1.012 418 V CA -0.593 61.647 62.300 -0.100 0.000 0.832 418 V CB 0.840 32.589 31.823 -0.123 0.000 1.028 418 V HN 0.397 nan 8.190 nan 0.000 0.436 419 E N 3.624 123.812 120.200 -0.019 0.000 2.868 419 E HA 0.167 4.517 4.350 0.000 0.000 0.246 419 E C 1.242 177.829 176.600 -0.022 0.000 0.962 419 E CA 0.942 57.325 56.400 -0.028 0.000 0.955 419 E CB 0.156 29.841 29.700 -0.025 0.000 0.903 419 E HN 1.048 nan 8.360 nan 0.000 0.524 420 G N 3.238 111.978 108.800 -0.101 0.000 2.316 420 G HA2 -0.322 3.638 3.960 0.000 0.000 0.203 420 G HA3 -0.322 3.638 3.960 0.000 0.000 0.203 420 G C 0.739 175.595 174.900 -0.073 0.000 0.999 420 G CA 0.217 45.154 45.100 -0.271 0.000 0.649 420 G HN 0.536 nan 8.290 nan 0.000 0.489 421 M N 0.835 120.451 119.600 0.025 0.000 2.514 421 M HA 0.402 4.882 4.480 0.000 0.000 0.258 421 M C 2.224 178.428 176.300 -0.160 0.000 1.119 421 M CA 1.251 56.531 55.300 -0.033 0.000 1.111 421 M CB 0.193 32.672 32.600 -0.201 0.000 1.390 421 M HN 0.239 nan 8.290 nan 0.000 0.475 422 V N 0.485 120.309 119.914 -0.150 0.000 2.358 422 V HA -0.248 3.872 4.120 0.000 0.000 0.246 422 V C 1.956 178.067 176.094 0.029 0.000 1.047 422 V CA 2.256 64.499 62.300 -0.095 0.000 1.035 422 V CB -0.335 31.443 31.823 -0.074 0.000 0.658 422 V HN 0.577 nan 8.190 nan 0.000 0.452 423 E N -0.297 119.912 120.200 0.014 0.000 2.065 423 E HA -0.290 4.060 4.350 0.000 0.000 0.201 423 E C 2.080 178.731 176.600 0.085 0.000 1.016 423 E CA 2.503 58.926 56.400 0.038 0.000 0.818 423 E CB -0.263 29.438 29.700 0.001 0.000 0.749 423 E HN 0.706 nan 8.360 nan 0.000 0.453 424 I N -0.013 120.622 120.570 0.109 0.000 2.315 424 I HA -0.232 3.938 4.170 0.000 0.000 0.248 424 I C 2.067 178.357 176.117 0.289 0.000 1.117 424 I CA 0.560 61.956 61.300 0.161 0.000 1.404 424 I CB -0.195 37.916 38.000 0.185 0.000 1.071 424 I HN 0.108 nan 8.210 nan 0.000 0.419 425 F N 1.239 121.216 119.950 0.046 0.000 2.134 425 F HA -0.242 4.285 4.527 0.000 0.000 0.299 425 F C 2.356 178.176 175.800 0.032 0.000 1.097 425 F CA 1.294 59.324 58.000 0.050 0.000 1.264 425 F CB -0.895 38.142 39.000 0.061 0.000 1.001 425 F HN 0.128 nan 8.300 nan 0.000 0.479 426 D N -0.313 120.226 120.400 0.232 0.000 2.149 426 D HA -0.202 4.438 4.640 0.000 0.000 0.198 426 D C 2.416 178.779 176.300 0.106 0.000 0.990 426 D CA 1.304 55.383 54.000 0.133 0.000 0.839 426 D CB -0.314 40.548 40.800 0.104 0.000 0.948 426 D HN 0.270 nan 8.370 nan 0.000 0.460 427 M N -0.181 119.495 119.600 0.127 0.000 2.175 427 M HA -0.082 4.398 4.480 0.000 0.000 0.264 427 M C 2.319 178.690 176.300 0.118 0.000 1.063 427 M CA 0.861 56.265 55.300 0.174 0.000 1.119 427 M CB -0.157 32.528 32.600 0.142 0.000 1.377 427 M HN -0.013 nan 8.290 nan 0.000 0.415 428 L N -0.010 121.234 121.223 0.036 0.000 2.093 428 L HA -0.179 4.161 4.340 0.000 0.000 0.208 428 L C 2.321 179.151 176.870 -0.067 0.000 1.085 428 L CA 0.981 55.793 54.840 -0.048 0.000 0.755 428 L CB -0.583 41.396 42.059 -0.133 0.000 0.904 428 L HN 0.289 nan 8.230 nan 0.000 0.435 429 L N -0.473 120.725 121.223 -0.042 0.000 2.056 429 L HA -0.179 4.162 4.340 0.000 0.000 0.207 429 L C 2.864 179.710 176.870 -0.038 0.000 1.078 429 L CA 1.160 55.974 54.840 -0.044 0.000 0.749 429 L CB -0.698 41.357 42.059 -0.007 0.000 0.901 429 L HN 0.230 nan 8.230 nan 0.000 0.433 430 A N -0.457 122.353 122.820 -0.017 0.000 1.902 430 A HA -0.193 4.127 4.320 0.000 0.000 0.217 430 A C 2.373 179.897 177.584 -0.100 0.000 1.181 430 A CA 2.289 54.299 52.037 -0.044 0.000 0.623 430 A CB -0.940 18.040 19.000 -0.034 0.000 0.818 430 A HN 0.386 nan 8.150 nan 0.000 0.443 431 T N 0.738 115.234 114.554 -0.096 0.000 2.684 431 T HA -0.166 4.184 4.350 0.000 0.000 0.267 431 T C 2.297 176.787 174.700 -0.350 0.000 1.036 431 T CA 2.138 64.093 62.100 -0.243 0.000 1.148 431 T CB -0.489 68.271 68.868 -0.181 0.000 0.863 431 T HN 0.784 nan 8.240 nan 0.000 0.436 432 S N 0.821 116.412 115.700 -0.182 0.000 2.453 432 S HA 0.019 4.489 4.470 0.000 0.000 0.231 432 S C 2.262 176.846 174.600 -0.027 0.000 1.005 432 S CA 0.914 59.068 58.200 -0.078 0.000 0.949 432 S CB -0.434 62.746 63.200 -0.033 0.000 0.774 432 S HN 0.269 nan 8.310 nan 0.000 0.510 433 S N 1.798 117.464 115.700 -0.056 0.000 2.368 433 S HA -0.003 4.467 4.470 0.000 0.000 0.224 433 S C 2.009 176.604 174.600 -0.009 0.000 1.029 433 S CA 1.291 59.474 58.200 -0.028 0.000 0.988 433 S CB -0.347 62.831 63.200 -0.036 0.000 0.838 433 S HN 0.645 nan 8.310 nan 0.000 0.462 434 R N 0.599 121.066 120.500 -0.054 0.000 2.081 434 R HA 0.045 4.385 4.340 0.000 0.000 0.235 434 R C 1.908 178.284 176.300 0.127 0.000 1.131 434 R CA 1.677 57.765 56.100 -0.021 0.000 0.960 434 R CB -0.672 29.561 30.300 -0.110 0.000 0.856 434 R HN 0.485 nan 8.270 nan 0.000 0.436 435 F N -0.211 119.767 119.950 0.047 0.000 2.171 435 F HA -0.170 4.357 4.527 0.000 0.000 0.300 435 F C 2.642 178.473 175.800 0.052 0.000 1.090 435 F CA 0.859 58.907 58.000 0.079 0.000 1.293 435 F CB -0.127 38.949 39.000 0.125 0.000 1.013 435 F HN 0.115 nan 8.300 nan 0.000 0.486 436 R N 0.329 120.951 120.500 0.203 0.000 2.081 436 R HA -0.171 4.169 4.340 0.000 0.000 0.235 436 R C 2.330 178.671 176.300 0.068 0.000 1.131 436 R CA 1.154 57.305 56.100 0.085 0.000 0.960 436 R CB -0.152 30.161 30.300 0.023 0.000 0.856 436 R HN 0.205 nan 8.270 nan 0.000 0.436 437 M N -0.216 119.425 119.600 0.069 0.000 2.108 437 M HA -0.197 4.283 4.480 0.000 0.000 0.261 437 M C 2.071 178.411 176.300 0.066 0.000 1.066 437 M CA 1.683 57.013 55.300 0.050 0.000 1.107 437 M CB -0.194 32.429 32.600 0.038 0.000 1.356 437 M HN 0.281 nan 8.290 nan 0.000 0.406 438 M N -1.063 118.601 119.600 0.107 0.000 2.619 438 M HA -0.031 4.449 4.480 0.000 0.000 0.251 438 M C 0.381 176.734 176.300 0.089 0.000 1.106 438 M CA 0.263 55.627 55.300 0.106 0.000 1.086 438 M CB -0.526 32.170 32.600 0.161 0.000 1.465 438 M HN 0.376 nan 8.290 nan 0.000 0.506 439 N N 2.224 120.977 118.700 0.088 0.000 2.714 439 N HA -0.176 4.564 4.740 0.000 0.000 0.253 439 N C -0.599 174.964 175.510 0.089 0.000 1.024 439 N CA -0.255 52.837 53.050 0.071 0.000 0.726 439 N CB -0.499 38.014 38.487 0.043 0.000 0.908 439 N HN 0.205 nan 8.380 nan 0.000 0.542 440 L N 1.314 122.605 121.223 0.114 0.000 2.593 440 L HA -0.048 4.292 4.340 0.000 0.000 0.287 440 L C 0.472 177.465 176.870 0.205 0.000 1.243 440 L CA 1.148 56.039 54.840 0.085 0.000 0.890 440 L CB 0.710 42.735 42.059 -0.056 0.000 1.134 440 L HN 0.188 nan 8.230 nan 0.000 0.502 441 Q N 3.144 123.010 119.800 0.110 0.000 2.248 441 Q HA 0.336 4.676 4.340 0.000 0.000 0.263 441 Q C 0.923 176.916 176.000 -0.012 0.000 1.007 441 Q CA 0.123 56.011 55.803 0.142 0.000 0.877 441 Q CB 1.368 30.144 28.738 0.065 0.000 1.315 441 Q HN 0.858 nan 8.270 nan 0.000 0.454 442 G N 1.130 109.964 108.800 0.057 0.000 2.446 442 G HA2 -0.301 3.659 3.960 0.000 0.000 0.217 442 G HA3 -0.301 3.659 3.960 0.000 0.000 0.217 442 G C 0.963 175.789 174.900 -0.123 0.000 1.168 442 G CA 0.934 45.942 45.100 -0.152 0.000 0.771 442 G HN 0.575 nan 8.290 nan 0.000 0.551 443 E N 0.701 120.878 120.200 -0.038 0.000 2.130 443 E HA -0.102 4.248 4.350 0.000 0.000 0.196 443 E C 2.436 178.991 176.600 -0.075 0.000 0.998 443 E CA 1.445 57.824 56.400 -0.036 0.000 0.806 443 E CB -0.129 29.574 29.700 0.004 0.000 0.738 443 E HN 0.663 nan 8.360 nan 0.000 0.459 444 E N -0.578 119.568 120.200 -0.091 0.000 2.112 444 E HA -0.113 4.237 4.350 0.000 0.000 0.190 444 E C 1.769 178.249 176.600 -0.201 0.000 0.979 444 E CA 0.557 56.889 56.400 -0.114 0.000 0.814 444 E CB -0.188 29.459 29.700 -0.088 0.000 0.762 444 E HN 0.242 nan 8.360 nan 0.000 0.460 445 F N 1.537 121.200 119.950 -0.479 0.000 2.095 445 F HA -0.211 4.316 4.527 0.000 0.000 0.298 445 F C 2.117 177.660 175.800 -0.428 0.000 1.104 445 F CA 1.064 58.672 58.000 -0.654 0.000 1.232 445 F CB -0.509 37.668 39.000 -1.372 0.000 0.987 445 F HN -0.208 nan 8.300 nan 0.000 0.475 446 V N -0.542 119.023 119.914 -0.581 0.000 2.490 446 V HA -0.327 3.793 4.120 0.000 0.000 0.250 446 V C 2.610 178.517 176.094 -0.313 0.000 1.061 446 V CA 1.932 63.940 62.300 -0.487 0.000 1.064 446 V CB -0.748 30.973 31.823 -0.171 0.000 0.670 446 V HN 0.668 nan 8.190 nan 0.000 0.461 447 C N -1.068 118.093 119.300 -0.231 0.000 2.453 447 C HA -0.082 4.378 4.460 0.000 0.000 0.277 447 C C 2.477 177.379 174.990 -0.147 0.000 1.262 447 C CA 0.433 59.367 59.018 -0.141 0.000 1.718 447 C CB -0.942 26.743 27.740 -0.092 0.000 2.031 447 C HN 0.468 nan 8.230 nan 0.000 0.480 448 L N 1.398 122.504 121.223 -0.194 0.000 2.013 448 L HA -0.168 4.172 4.340 0.000 0.000 0.212 448 L C 2.419 179.192 176.870 -0.162 0.000 1.073 448 L CA 1.817 56.568 54.840 -0.149 0.000 0.753 448 L CB -1.178 40.792 42.059 -0.148 0.000 0.890 448 L HN 0.381 nan 8.230 nan 0.000 0.432 449 K N -1.099 119.105 120.400 -0.327 0.000 2.057 449 K HA -0.143 4.177 4.320 0.000 0.000 0.207 449 K C 2.191 178.818 176.600 0.045 0.000 1.049 449 K CA 1.558 57.699 56.287 -0.243 0.000 0.931 449 K CB -0.007 32.175 32.500 -0.530 0.000 0.714 449 K HN 0.182 nan 8.250 nan 0.000 0.440 450 S N 0.662 116.393 115.700 0.051 0.000 2.399 450 S HA -0.078 4.392 4.470 0.000 0.000 0.231 450 S C 1.778 176.383 174.600 0.008 0.000 1.022 450 S CA 1.052 59.281 58.200 0.048 0.000 0.983 450 S CB -0.179 63.005 63.200 -0.028 0.000 0.803 450 S HN 0.256 nan 8.310 nan 0.000 0.480 451 I N 1.111 121.675 120.570 -0.010 0.000 2.252 451 I HA -0.172 3.998 4.170 0.000 0.000 0.245 451 I C 1.919 178.043 176.117 0.012 0.000 1.102 451 I CA 1.103 62.400 61.300 -0.004 0.000 1.385 451 I CB -0.287 37.712 38.000 -0.001 0.000 1.064 451 I HN 0.258 nan 8.210 nan 0.000 0.414 452 I N -0.031 120.554 120.570 0.024 0.000 2.226 452 I HA -0.309 3.861 4.170 0.000 0.000 0.245 452 I C 2.491 178.639 176.117 0.053 0.000 1.100 452 I CA 1.148 62.468 61.300 0.034 0.000 1.374 452 I CB -0.344 37.673 38.000 0.029 0.000 1.057 452 I HN 0.237 nan 8.210 nan 0.000 0.413 453 L N 0.705 121.989 121.223 0.102 0.000 2.042 453 L HA -0.201 4.139 4.340 0.000 0.000 0.210 453 L C 2.175 179.096 176.870 0.085 0.000 1.076 453 L CA 2.010 56.926 54.840 0.127 0.000 0.749 453 L CB -0.381 41.743 42.059 0.107 0.000 0.893 453 L HN 0.155 nan 8.230 nan 0.000 0.432 454 L N -1.121 120.122 121.223 0.033 0.000 2.307 454 L HA 0.019 4.359 4.340 0.000 0.000 0.211 454 L C 1.999 178.803 176.870 -0.110 0.000 1.099 454 L CA 0.951 55.782 54.840 -0.015 0.000 0.816 454 L CB -0.412 41.619 42.059 -0.047 0.000 0.952 454 L HN 0.375 nan 8.230 nan 0.000 0.455 455 N N -0.788 117.859 118.700 -0.087 0.000 2.405 455 N HA -0.073 4.667 4.740 0.000 0.000 0.175 455 N C 1.715 177.154 175.510 -0.119 0.000 1.051 455 N CA 0.542 53.512 53.050 -0.133 0.000 0.899 455 N CB 0.307 38.784 38.487 -0.016 0.000 1.000 455 N HN -0.054 nan 8.380 nan 0.000 0.451 456 S N -1.434 114.232 115.700 -0.056 0.000 2.453 456 S HA 0.084 4.554 4.470 0.000 0.000 0.231 456 S C 1.450 176.011 174.600 -0.065 0.000 1.005 456 S CA 0.996 59.181 58.200 -0.026 0.000 0.949 456 S CB -0.005 63.180 63.200 -0.025 0.000 0.774 456 S HN 0.579 nan 8.310 nan 0.000 0.510 457 G N -0.258 108.456 108.800 -0.142 0.000 3.228 457 G HA2 0.147 4.107 3.960 0.000 0.000 0.245 457 G HA3 0.147 4.107 3.960 0.000 0.000 0.245 457 G C 0.940 175.598 174.900 -0.405 0.000 1.051 457 G CA -0.074 44.930 45.100 -0.161 0.000 0.809 457 G HN 0.331 nan 8.290 nan 0.000 0.531 458 V N 0.257 119.794 119.914 -0.629 0.000 2.759 458 V HA -0.020 4.100 4.120 0.000 0.000 0.256 458 V C 1.657 177.227 176.094 -0.872 0.000 1.080 458 V CA 1.193 62.890 62.300 -1.005 0.000 1.101 458 V CB -0.443 30.823 31.823 -0.929 0.000 0.698 458 V HN 0.493 nan 8.190 nan 0.000 0.477 459 Y N 0.273 120.423 120.300 -0.250 0.000 2.468 459 Y HA 0.229 4.779 4.550 0.000 0.000 0.268 459 Y C 1.575 177.422 175.900 -0.088 0.000 1.177 459 Y CA 0.560 58.588 58.100 -0.120 0.000 1.265 459 Y CB -0.211 38.225 38.460 -0.040 0.000 1.103 459 Y HN 0.410 nan 8.280 nan 0.000 0.522 460 T N -3.560 110.970 114.554 -0.039 0.000 3.415 460 T HA 0.333 4.683 4.350 0.000 0.000 0.282 460 T C 0.437 175.144 174.700 0.011 0.000 1.007 460 T CA -0.294 61.857 62.100 0.085 0.000 0.958 460 T CB -0.942 68.067 68.868 0.235 0.000 1.171 460 T HN 0.101 nan 8.240 nan 0.000 0.500 461 F N 1.378 121.272 119.950 -0.094 0.000 2.373 461 F HA 0.448 4.975 4.527 0.000 0.000 0.208 461 F C 1.477 177.216 175.800 -0.102 0.000 1.020 461 F CA -0.761 57.112 58.000 -0.212 0.000 1.010 461 F CB 0.243 39.170 39.000 -0.122 0.000 1.904 461 F HN 0.140 nan 8.300 nan 0.000 0.685 462 L N -2.134 119.202 121.223 0.188 0.000 3.556 462 L HA 0.291 4.631 4.340 0.000 0.000 0.346 462 L C 1.080 177.998 176.870 0.080 0.000 1.340 462 L CA -0.102 54.794 54.840 0.093 0.000 0.962 462 L CB 0.060 42.147 42.059 0.047 0.000 1.384 462 L HN 0.377 nan 8.230 nan 0.000 0.615 463 S N -1.162 114.607 115.700 0.116 0.000 2.483 463 S HA -0.282 4.188 4.470 0.000 0.000 0.293 463 S C 0.984 175.618 174.600 0.057 0.000 1.035 463 S CA 1.589 59.846 58.200 0.095 0.000 1.019 463 S CB -1.439 61.822 63.200 0.101 0.000 0.703 463 S HN 0.642 nan 8.310 nan 0.000 0.504 464 S N 2.315 118.040 115.700 0.043 0.000 3.024 464 S HA 0.484 4.954 4.470 0.000 0.000 0.316 464 S C -0.001 174.608 174.600 0.015 0.000 1.197 464 S CA 0.465 58.680 58.200 0.026 0.000 1.097 464 S CB -0.428 62.783 63.200 0.019 0.000 1.471 464 S HN 0.819 nan 8.310 nan 0.000 0.543 465 T N 1.486 116.049 114.554 0.016 0.000 3.157 465 T HA 0.018 4.368 4.350 0.000 0.000 0.379 465 T C 0.180 174.885 174.700 0.008 0.000 1.810 465 T CA -0.748 61.355 62.100 0.004 0.000 1.071 465 T CB -0.351 68.511 68.868 -0.010 0.000 1.760 465 T HN 0.258 nan 8.240 nan 0.000 0.500 466 L N 2.483 123.706 121.223 0.000 0.000 2.291 466 L HA 0.242 4.582 4.340 0.000 0.000 0.214 466 L C 2.501 179.369 176.870 -0.003 0.000 1.120 466 L CA 0.812 55.653 54.840 0.002 0.000 0.799 466 L CB -0.166 41.891 42.059 -0.003 0.000 0.925 466 L HN 0.586 nan 8.230 nan 0.000 0.446 467 K N -1.147 119.244 120.400 -0.016 0.000 2.186 467 K HA -0.024 4.296 4.320 0.000 0.000 0.202 467 K C 2.096 178.677 176.600 -0.031 0.000 1.052 467 K CA 0.676 56.944 56.287 -0.031 0.000 0.965 467 K CB 0.389 32.859 32.500 -0.049 0.000 0.746 467 K HN 0.108 nan 8.250 nan 0.000 0.457 468 S N 1.227 116.916 115.700 -0.018 0.000 2.453 468 S HA 0.020 4.490 4.470 0.000 0.000 0.231 468 S C 1.690 176.335 174.600 0.074 0.000 1.005 468 S CA 0.177 58.378 58.200 0.003 0.000 0.949 468 S CB 0.063 63.277 63.200 0.024 0.000 0.774 468 S HN 0.175 nan 8.310 nan 0.000 0.510 469 L N 1.657 122.914 121.223 0.057 0.000 2.056 469 L HA -0.026 4.314 4.340 0.000 0.000 0.207 469 L C 2.079 178.993 176.870 0.073 0.000 1.078 469 L CA 1.920 56.802 54.840 0.071 0.000 0.749 469 L CB -1.139 40.949 42.059 0.049 0.000 0.901 469 L HN 0.392 nan 8.230 nan 0.000 0.433 470 E N -0.851 119.374 120.200 0.042 0.000 2.152 470 E HA -0.217 4.133 4.350 0.000 0.000 0.192 470 E C 1.922 178.553 176.600 0.053 0.000 0.983 470 E CA 0.602 57.023 56.400 0.035 0.000 0.818 470 E CB 0.182 29.880 29.700 -0.004 0.000 0.758 470 E HN 0.313 nan 8.360 nan 0.000 0.467 471 E N 1.387 121.610 120.200 0.039 0.000 2.031 471 E HA -0.159 4.191 4.350 0.000 0.000 0.193 471 E C 1.721 178.409 176.600 0.148 0.000 0.994 471 E CA 1.288 57.722 56.400 0.056 0.000 0.800 471 E CB 0.093 29.765 29.700 -0.047 0.000 0.752 471 E HN 0.035 nan 8.360 nan 0.000 0.447 472 K N 0.343 120.851 120.400 0.180 0.000 2.074 472 K HA -0.195 4.125 4.320 0.000 0.000 0.209 472 K C 2.021 178.690 176.600 0.116 0.000 1.048 472 K CA 1.459 57.821 56.287 0.126 0.000 0.926 472 K CB -0.241 32.357 32.500 0.163 0.000 0.713 472 K HN 0.202 nan 8.250 nan 0.000 0.444 473 D N 0.226 120.716 120.400 0.150 0.000 2.144 473 D HA -0.206 4.434 4.640 0.000 0.000 0.199 473 D C 1.809 178.200 176.300 0.152 0.000 0.984 473 D CA 1.194 55.288 54.000 0.156 0.000 0.834 473 D CB 0.010 40.879 40.800 0.116 0.000 0.955 473 D HN 0.364 nan 8.370 nan 0.000 0.465 474 H N 0.057 119.140 119.070 0.023 0.000 2.326 474 H HA -0.051 4.505 4.556 0.000 0.000 0.301 474 H C 2.552 177.870 175.328 -0.018 0.000 1.081 474 H CA 0.896 56.944 56.048 -0.001 0.000 1.334 474 H CB 0.061 29.811 29.762 -0.021 0.000 1.385 474 H HN 0.133 nan 8.280 nan 0.000 0.504 475 I N 0.155 120.671 120.570 -0.091 0.000 2.226 475 I HA -0.292 3.878 4.170 0.000 0.000 0.245 475 I C 2.180 178.164 176.117 -0.220 0.000 1.100 475 I CA 1.463 62.626 61.300 -0.228 0.000 1.374 475 I CB -0.292 37.570 38.000 -0.231 0.000 1.057 475 I HN 0.356 nan 8.210 nan 0.000 0.413 476 H N -0.334 118.698 119.070 -0.065 0.000 2.423 476 H HA -0.029 4.527 4.556 0.000 0.000 0.297 476 H C 2.388 177.685 175.328 -0.051 0.000 1.075 476 H CA 0.830 56.847 56.048 -0.051 0.000 1.342 476 H CB 0.143 29.892 29.762 -0.021 0.000 1.395 476 H HN 0.158 nan 8.280 nan 0.000 0.530 477 R N -0.080 120.448 120.500 0.047 0.000 2.075 477 R HA -0.101 4.239 4.340 0.000 0.000 0.232 477 R C 2.201 178.469 176.300 -0.054 0.000 1.126 477 R CA 1.291 57.393 56.100 0.004 0.000 0.963 477 R CB -0.187 30.121 30.300 0.013 0.000 0.858 477 R HN 0.153 nan 8.270 nan 0.000 0.435 478 V N 1.494 121.320 119.914 -0.148 0.000 2.358 478 V HA -0.224 3.896 4.120 0.000 0.000 0.246 478 V C 2.342 178.386 176.094 -0.083 0.000 1.047 478 V CA 1.522 63.731 62.300 -0.151 0.000 1.035 478 V CB -0.415 31.262 31.823 -0.245 0.000 0.658 478 V HN 0.304 nan 8.190 nan 0.000 0.452 479 L N -0.151 121.035 121.223 -0.062 0.000 2.042 479 L HA -0.241 4.099 4.340 0.000 0.000 0.210 479 L C 2.442 179.317 176.870 0.009 0.000 1.076 479 L CA 1.783 56.614 54.840 -0.015 0.000 0.749 479 L CB -0.727 41.348 42.059 0.027 0.000 0.893 479 L HN 0.362 nan 8.230 nan 0.000 0.432 480 D N -0.163 120.249 120.400 0.020 0.000 2.149 480 D HA -0.223 4.417 4.640 0.000 0.000 0.198 480 D C 2.122 178.424 176.300 0.004 0.000 0.990 480 D CA 1.221 55.233 54.000 0.019 0.000 0.839 480 D CB -0.012 40.801 40.800 0.022 0.000 0.948 480 D HN 0.139 nan 8.370 nan 0.000 0.460 481 K N 0.325 120.717 120.400 -0.014 0.000 2.148 481 K HA -0.004 4.316 4.320 0.000 0.000 0.204 481 K C 1.999 178.584 176.600 -0.026 0.000 1.050 481 K CA 0.595 56.867 56.287 -0.024 0.000 0.942 481 K CB -0.067 32.410 32.500 -0.039 0.000 0.724 481 K HN 0.118 nan 8.250 nan 0.000 0.446 482 I N -0.161 120.395 120.570 -0.025 0.000 2.617 482 I HA -0.173 3.997 4.170 0.000 0.000 0.256 482 I C 1.760 177.875 176.117 -0.004 0.000 1.167 482 I CA 0.844 62.130 61.300 -0.024 0.000 1.469 482 I CB -0.184 37.797 38.000 -0.031 0.000 1.098 482 I HN 0.142 nan 8.210 nan 0.000 0.436 483 T N 0.251 114.810 114.554 0.008 0.000 2.737 483 T HA -0.166 4.184 4.350 0.000 0.000 0.265 483 T C 1.501 176.220 174.700 0.032 0.000 1.038 483 T CA 1.546 63.661 62.100 0.025 0.000 1.144 483 T CB -0.286 68.603 68.868 0.034 0.000 0.866 483 T HN 0.271 nan 8.240 nan 0.000 0.434 484 D N 0.992 121.407 120.400 0.026 0.000 2.149 484 D HA -0.099 4.541 4.640 0.000 0.000 0.194 484 D C 2.292 178.618 176.300 0.043 0.000 1.001 484 D CA 1.387 55.406 54.000 0.031 0.000 0.849 484 D CB -0.671 40.135 40.800 0.010 0.000 0.939 484 D HN 0.334 nan 8.370 nan 0.000 0.449 485 T N 0.765 115.327 114.554 0.014 0.000 2.777 485 T HA -0.053 4.297 4.350 0.000 0.000 0.266 485 T C 2.210 176.957 174.700 0.080 0.000 1.040 485 T CA 0.401 62.513 62.100 0.021 0.000 1.141 485 T CB -0.232 68.622 68.868 -0.023 0.000 0.868 485 T HN 0.117 nan 8.240 nan 0.000 0.444 486 L N 0.463 121.713 121.223 0.045 0.000 2.017 486 L HA -0.083 4.257 4.340 0.000 0.000 0.208 486 L C 2.469 179.366 176.870 0.046 0.000 1.073 486 L CA 0.947 55.809 54.840 0.036 0.000 0.745 486 L CB -0.444 41.627 42.059 0.021 0.000 0.894 486 L HN 0.225 nan 8.230 nan 0.000 0.432 487 I N -0.531 120.070 120.570 0.051 0.000 2.264 487 I HA -0.357 3.813 4.170 0.000 0.000 0.248 487 I C 2.547 178.688 176.117 0.040 0.000 1.111 487 I CA 1.605 62.923 61.300 0.032 0.000 1.382 487 I CB -1.441 36.582 38.000 0.038 0.000 1.060 487 I HN 0.464 nan 8.210 nan 0.000 0.418 488 H N 1.451 120.511 119.070 -0.016 0.000 2.321 488 H HA -0.149 4.407 4.556 0.000 0.000 0.300 488 H C 2.361 177.679 175.328 -0.016 0.000 1.087 488 H CA 1.626 57.665 56.048 -0.015 0.000 1.319 488 H CB -0.119 29.637 29.762 -0.011 0.000 1.379 488 H HN 0.239 nan 8.280 nan 0.000 0.501 489 L N 0.149 121.381 121.223 0.015 0.000 2.042 489 L HA -0.251 4.089 4.340 0.000 0.000 0.210 489 L C 3.093 179.911 176.870 -0.086 0.000 1.076 489 L CA 1.587 56.399 54.840 -0.046 0.000 0.749 489 L CB -0.381 41.696 42.059 0.030 0.000 0.893 489 L HN 0.312 nan 8.230 nan 0.000 0.432 490 M N -0.912 118.654 119.600 -0.057 0.000 2.132 490 M HA -0.146 4.334 4.480 0.000 0.000 0.263 490 M C 2.540 178.791 176.300 -0.083 0.000 1.065 490 M CA 1.713 56.979 55.300 -0.057 0.000 1.122 490 M CB -0.536 32.039 32.600 -0.042 0.000 1.365 490 M HN 0.299 nan 8.290 nan 0.000 0.411 491 A N 0.424 123.180 122.820 -0.106 0.000 1.940 491 A HA -0.198 4.122 4.320 0.000 0.000 0.219 491 A C 2.187 179.694 177.584 -0.129 0.000 1.176 491 A CA 1.857 53.827 52.037 -0.112 0.000 0.631 491 A CB -0.618 18.316 19.000 -0.110 0.000 0.814 491 A HN 0.435 nan 8.150 nan 0.000 0.446 492 K N -0.545 119.742 120.400 -0.190 0.000 2.103 492 K HA 0.017 4.337 4.320 0.000 0.000 0.204 492 K C 1.974 178.514 176.600 -0.099 0.000 1.052 492 K CA 0.918 57.100 56.287 -0.175 0.000 0.945 492 K CB -0.236 32.108 32.500 -0.259 0.000 0.722 492 K HN 0.393 nan 8.250 nan 0.000 0.443 493 A N 0.059 122.829 122.820 -0.083 0.000 2.172 493 A HA 0.063 4.383 4.320 0.000 0.000 0.216 493 A C 1.349 178.908 177.584 -0.042 0.000 1.154 493 A CA 1.274 53.282 52.037 -0.049 0.000 0.701 493 A CB -0.457 18.521 19.000 -0.037 0.000 0.789 493 A HN 0.549 nan 8.150 nan 0.000 0.465 494 G N -1.744 107.025 108.800 -0.052 0.000 2.159 494 G HA2 -0.182 3.778 3.960 0.000 0.000 0.227 494 G HA3 -0.182 3.778 3.960 0.000 0.000 0.227 494 G C 0.092 174.970 174.900 -0.038 0.000 0.986 494 G CA 0.064 45.139 45.100 -0.041 0.000 0.651 494 G HN 0.437 nan 8.290 nan 0.000 0.523 495 L N 1.938 123.136 121.223 -0.042 0.000 2.452 495 L HA 0.429 4.769 4.340 0.000 0.000 0.267 495 L C 1.668 178.508 176.870 -0.050 0.000 1.188 495 L CA 0.132 54.948 54.840 -0.040 0.000 0.821 495 L CB 0.209 42.244 42.059 -0.040 0.000 1.102 495 L HN 0.409 nan 8.230 nan 0.000 0.470 496 T N -0.996 113.533 114.554 -0.042 0.000 2.856 496 T HA 0.077 4.427 4.350 0.000 0.000 0.306 496 T C 1.088 175.740 174.700 -0.080 0.000 1.062 496 T CA -0.729 61.343 62.100 -0.046 0.000 1.083 496 T CB 1.031 69.883 68.868 -0.026 0.000 0.984 496 T HN 0.488 nan 8.240 nan 0.000 0.542 497 L N 0.881 122.050 121.223 -0.089 0.000 2.034 497 L HA -0.198 4.142 4.340 0.000 0.000 0.217 497 L C 2.883 179.644 176.870 -0.182 0.000 1.077 497 L CA 2.394 57.132 54.840 -0.170 0.000 0.769 497 L CB -1.184 40.826 42.059 -0.081 0.000 0.890 497 L HN 0.998 nan 8.230 nan 0.000 0.435 498 Q N -1.402 118.380 119.800 -0.031 0.000 2.084 498 Q HA -0.251 4.089 4.340 0.000 0.000 0.202 498 Q C 2.197 178.212 176.000 0.024 0.000 0.978 498 Q CA 1.875 57.705 55.803 0.046 0.000 0.844 498 Q CB -0.139 28.626 28.738 0.046 0.000 0.898 498 Q HN 0.697 nan 8.270 nan 0.000 0.426 499 Q N -0.205 119.587 119.800 -0.013 0.000 2.119 499 Q HA -0.193 4.147 4.340 0.000 0.000 0.201 499 Q C 2.158 178.145 176.000 -0.022 0.000 0.972 499 Q CA 1.482 57.280 55.803 -0.008 0.000 0.847 499 Q CB 0.053 28.782 28.738 -0.015 0.000 0.903 499 Q HN 0.493 nan 8.270 nan 0.000 0.433 500 Q N -0.412 119.336 119.800 -0.086 0.000 2.002 500 Q HA -0.196 4.144 4.340 0.000 0.000 0.204 500 Q C 2.026 177.995 176.000 -0.052 0.000 0.988 500 Q CA 1.306 57.040 55.803 -0.115 0.000 0.843 500 Q CB -0.097 28.499 28.738 -0.238 0.000 0.908 500 Q HN 0.491 nan 8.270 nan 0.000 0.420 501 H N 0.336 119.413 119.070 0.012 0.000 2.422 501 H HA -0.112 4.444 4.556 0.000 0.000 0.298 501 H C 1.960 177.297 175.328 0.015 0.000 1.098 501 H CA 1.351 57.407 56.048 0.013 0.000 1.315 501 H CB 0.029 29.798 29.762 0.010 0.000 1.382 501 H HN 0.358 nan 8.280 nan 0.000 0.523 502 Q N -0.017 119.860 119.800 0.130 0.000 2.123 502 Q HA -0.053 4.287 4.340 0.000 0.000 0.199 502 Q C 2.490 178.530 176.000 0.065 0.000 0.966 502 Q CA 0.659 56.511 55.803 0.082 0.000 0.845 502 Q CB 0.207 28.980 28.738 0.058 0.000 0.907 502 Q HN 0.271 nan 8.270 nan 0.000 0.439 503 R N 0.155 120.688 120.500 0.055 0.000 2.073 503 R HA -0.121 4.219 4.340 0.000 0.000 0.229 503 R C 2.185 178.521 176.300 0.060 0.000 1.120 503 R CA 0.657 56.788 56.100 0.051 0.000 0.967 503 R CB -0.198 30.122 30.300 0.033 0.000 0.862 503 R HN 0.187 nan 8.270 nan 0.000 0.436 504 L N 0.913 122.174 121.223 0.063 0.000 1.997 504 L HA -0.213 4.127 4.340 0.000 0.000 0.216 504 L C 2.207 179.120 176.870 0.071 0.000 1.074 504 L CA 2.399 57.281 54.840 0.069 0.000 0.763 504 L CB -0.882 41.233 42.059 0.093 0.000 0.890 504 L HN 0.239 nan 8.230 nan 0.000 0.434 505 A N -1.642 121.221 122.820 0.072 0.000 1.898 505 A HA -0.246 4.074 4.320 0.000 0.000 0.216 505 A C 2.211 179.831 177.584 0.061 0.000 1.181 505 A CA 1.643 53.716 52.037 0.060 0.000 0.620 505 A CB -0.588 18.442 19.000 0.050 0.000 0.819 505 A HN 0.635 nan 8.150 nan 0.000 0.442 506 Q N -0.412 119.427 119.800 0.065 0.000 2.061 506 Q HA -0.141 4.199 4.340 0.000 0.000 0.204 506 Q C 2.076 178.135 176.000 0.099 0.000 0.984 506 Q CA 1.764 57.609 55.803 0.071 0.000 0.846 506 Q CB -0.322 28.459 28.738 0.072 0.000 0.902 506 Q HN 0.701 nan 8.270 nan 0.000 0.421 507 L N -0.121 121.167 121.223 0.110 0.000 2.027 507 L HA -0.173 4.167 4.340 0.000 0.000 0.206 507 L C 2.203 179.151 176.870 0.131 0.000 1.074 507 L CA 0.870 55.797 54.840 0.146 0.000 0.745 507 L CB -0.387 41.734 42.059 0.104 0.000 0.898 507 L HN 0.287 nan 8.230 nan 0.000 0.433 508 L N -0.535 120.743 121.223 0.093 0.000 2.201 508 L HA -0.175 4.165 4.340 0.000 0.000 0.212 508 L C 2.425 179.343 176.870 0.080 0.000 1.105 508 L CA 0.770 55.659 54.840 0.082 0.000 0.775 508 L CB -0.327 41.771 42.059 0.065 0.000 0.913 508 L HN 0.308 nan 8.230 nan 0.000 0.440 509 L N -0.502 120.765 121.223 0.073 0.000 2.156 509 L HA -0.175 4.165 4.340 0.000 0.000 0.208 509 L C 2.415 179.331 176.870 0.078 0.000 1.095 509 L CA 1.057 55.933 54.840 0.060 0.000 0.770 509 L CB -0.190 41.894 42.059 0.041 0.000 0.914 509 L HN 0.222 nan 8.230 nan 0.000 0.439 510 I N -0.681 119.951 120.570 0.102 0.000 2.315 510 I HA -0.288 3.882 4.170 0.000 0.000 0.248 510 I C 2.189 178.390 176.117 0.140 0.000 1.117 510 I CA 0.777 62.146 61.300 0.114 0.000 1.404 510 I CB 0.003 38.095 38.000 0.153 0.000 1.071 510 I HN 0.174 nan 8.210 nan 0.000 0.419 511 L N -0.138 121.165 121.223 0.134 0.000 2.187 511 L HA -0.221 4.119 4.340 0.000 0.000 0.213 511 L C 2.589 179.512 176.870 0.088 0.000 1.100 511 L CA 1.508 56.414 54.840 0.109 0.000 0.765 511 L CB -0.989 41.126 42.059 0.093 0.000 0.904 511 L HN 0.132 nan 8.230 nan 0.000 0.437 512 S N -2.007 113.749 115.700 0.092 0.000 2.402 512 S HA -0.197 4.273 4.470 0.000 0.000 0.229 512 S C 2.098 176.768 174.600 0.117 0.000 1.021 512 S CA 0.774 59.023 58.200 0.082 0.000 0.974 512 S CB -0.271 62.966 63.200 0.062 0.000 0.800 512 S HN 0.603 nan 8.310 nan 0.000 0.484 513 H N -0.084 119.005 119.070 0.033 0.000 2.436 513 H HA 0.124 4.680 4.556 0.000 0.000 0.294 513 H C 1.976 177.341 175.328 0.062 0.000 1.048 513 H CA 1.144 57.223 56.048 0.053 0.000 1.353 513 H CB 0.005 29.773 29.762 0.011 0.000 1.414 513 H HN 0.394 nan 8.280 nan 0.000 0.536 514 I N 0.403 120.973 120.570 0.001 0.000 2.353 514 I HA -0.209 3.961 4.170 0.000 0.000 0.248 514 I C 2.777 178.846 176.117 -0.079 0.000 1.119 514 I CA 0.687 61.949 61.300 -0.062 0.000 1.417 514 I CB -0.111 37.900 38.000 0.018 0.000 1.078 514 I HN 0.081 nan 8.210 nan 0.000 0.421 515 R N 0.359 120.844 120.500 -0.026 0.000 2.091 515 R HA -0.274 4.066 4.340 0.000 0.000 0.238 515 R C 2.384 178.663 176.300 -0.034 0.000 1.136 515 R CA 1.885 57.967 56.100 -0.030 0.000 0.959 515 R CB -0.651 29.656 30.300 0.012 0.000 0.856 515 R HN 0.398 nan 8.270 nan 0.000 0.437 516 H N -0.352 118.640 119.070 -0.129 0.000 2.321 516 H HA -0.051 4.505 4.556 0.000 0.000 0.300 516 H C 1.812 177.036 175.328 -0.172 0.000 1.087 516 H CA 2.491 58.458 56.048 -0.135 0.000 1.319 516 H CB -0.143 29.543 29.762 -0.127 0.000 1.379 516 H HN 0.192 nan 8.280 nan 0.000 0.501 517 M N -1.024 118.382 119.600 -0.324 0.000 2.117 517 M HA -0.176 4.304 4.480 0.000 0.000 0.262 517 M C 2.629 178.787 176.300 -0.237 0.000 1.065 517 M CA 1.695 56.799 55.300 -0.326 0.000 1.114 517 M CB -0.267 32.164 32.600 -0.281 0.000 1.361 517 M HN 0.295 nan 8.290 nan 0.000 0.408 518 S N 0.628 116.201 115.700 -0.211 0.000 2.368 518 S HA -0.136 4.334 4.470 0.000 0.000 0.225 518 S C 1.639 176.112 174.600 -0.212 0.000 1.030 518 S CA 1.424 59.486 58.200 -0.231 0.000 0.999 518 S CB -0.281 62.770 63.200 -0.248 0.000 0.844 518 S HN 0.433 nan 8.310 nan 0.000 0.459 519 N N 1.221 119.815 118.700 -0.177 0.000 2.104 519 N HA -0.085 4.655 4.740 0.000 0.000 0.190 519 N C 1.702 177.136 175.510 -0.127 0.000 1.024 519 N CA 1.214 54.184 53.050 -0.133 0.000 0.853 519 N CB -0.406 38.029 38.487 -0.085 0.000 1.008 519 N HN 0.344 nan 8.380 nan 0.000 0.424 520 K N 0.291 120.579 120.400 -0.187 0.000 2.031 520 K HA 0.072 4.392 4.320 0.000 0.000 0.205 520 K C 2.015 178.592 176.600 -0.038 0.000 1.049 520 K CA 1.032 57.235 56.287 -0.140 0.000 0.939 520 K CB -0.834 31.525 32.500 -0.235 0.000 0.717 520 K HN 0.201 nan 8.250 nan 0.000 0.438 521 G N 0.506 109.271 108.800 -0.059 0.000 2.476 521 G HA2 -0.305 3.655 3.960 0.000 0.000 0.218 521 G HA3 -0.305 3.655 3.960 0.000 0.000 0.218 521 G C 1.492 176.393 174.900 0.001 0.000 1.164 521 G CA 1.266 46.360 45.100 -0.010 0.000 0.768 521 G HN 0.191 nan 8.290 nan 0.000 0.560 522 M N 0.693 120.255 119.600 -0.063 0.000 2.149 522 M HA -0.006 4.474 4.480 0.000 0.000 0.261 522 M C 2.285 178.643 176.300 0.097 0.000 1.064 522 M CA 1.825 57.110 55.300 -0.024 0.000 1.102 522 M CB -0.380 32.159 32.600 -0.102 0.000 1.369 522 M HN 0.536 nan 8.290 nan 0.000 0.408 523 E N -1.941 118.311 120.200 0.086 0.000 2.112 523 E HA -0.234 4.116 4.350 0.000 0.000 0.190 523 E C 2.064 178.799 176.600 0.224 0.000 0.979 523 E CA 1.071 57.557 56.400 0.144 0.000 0.814 523 E CB -0.362 29.381 29.700 0.072 0.000 0.762 523 E HN 0.774 nan 8.360 nan 0.000 0.460 524 H N -0.425 118.681 119.070 0.060 0.000 2.333 524 H HA -0.097 4.459 4.556 0.000 0.000 0.302 524 H C 2.090 177.465 175.328 0.078 0.000 1.075 524 H CA 0.828 56.906 56.048 0.050 0.000 1.348 524 H CB 0.250 30.023 29.762 0.018 0.000 1.393 524 H HN 0.172 nan 8.280 nan 0.000 0.509 525 L N 0.588 121.886 121.223 0.124 0.000 2.013 525 L HA -0.260 4.080 4.340 0.000 0.000 0.212 525 L C 2.294 179.277 176.870 0.189 0.000 1.073 525 L CA 1.802 56.711 54.840 0.115 0.000 0.753 525 L CB -1.312 40.863 42.059 0.194 0.000 0.890 525 L HN 0.422 nan 8.230 nan 0.000 0.432 526 Y N -0.690 119.689 120.300 0.131 0.000 2.421 526 Y HA -0.193 4.357 4.550 0.000 0.000 0.292 526 Y C 2.608 178.568 175.900 0.100 0.000 1.136 526 Y CA 1.326 59.501 58.100 0.125 0.000 1.255 526 Y CB 0.113 38.642 38.460 0.115 0.000 0.991 526 Y HN 0.336 nan 8.280 nan 0.000 0.552 527 S N -1.121 114.601 115.700 0.036 0.000 2.524 527 S HA -0.001 4.469 4.470 0.000 0.000 0.216 527 S C 1.629 176.217 174.600 -0.021 0.000 0.987 527 S CA 0.265 58.445 58.200 -0.034 0.000 0.909 527 S CB -0.293 62.957 63.200 0.082 0.000 0.781 527 S HN 0.530 nan 8.310 nan 0.000 0.521 528 M N 1.322 120.935 119.600 0.022 0.000 2.435 528 M HA 0.177 4.657 4.480 0.000 0.000 0.265 528 M C 0.816 177.096 176.300 -0.033 0.000 1.104 528 M CA 0.432 55.740 55.300 0.013 0.000 1.140 528 M CB 0.043 32.645 32.600 0.003 0.000 1.372 528 M HN 0.366 nan 8.290 nan 0.000 0.456 529 K N 0.347 120.708 120.400 -0.066 0.000 2.144 529 K HA 0.234 4.554 4.320 0.000 0.000 0.270 529 K C -0.259 176.285 176.600 -0.094 0.000 1.005 529 K CA -0.791 55.458 56.287 -0.064 0.000 0.932 529 K CB 1.390 33.865 32.500 -0.042 0.000 1.021 529 K HN 0.030 nan 8.250 nan 0.000 0.462 530 C N 2.827 122.090 119.300 -0.061 0.000 2.597 530 C HA 0.032 4.492 4.460 0.000 0.000 0.412 530 C C 1.329 176.276 174.990 -0.071 0.000 1.348 530 C CA 0.104 59.088 59.018 -0.057 0.000 1.769 530 C CB -0.643 27.076 27.740 -0.035 0.000 2.641 530 C HN 1.101 nan 8.230 nan 0.000 0.612 531 K N 2.477 122.836 120.400 -0.069 0.000 2.400 531 K HA 0.077 4.397 4.320 0.000 0.000 0.194 531 K C 1.259 177.853 176.600 -0.010 0.000 1.033 531 K CA 0.525 56.775 56.287 -0.061 0.000 1.021 531 K CB -0.037 32.428 32.500 -0.058 0.000 0.808 531 K HN 0.659 nan 8.250 nan 0.000 0.505 532 N N 0.308 119.000 118.700 -0.013 0.000 2.421 532 N HA 0.013 4.753 4.740 0.000 0.000 0.201 532 N C -1.335 174.171 175.510 -0.007 0.000 1.198 532 N CA 0.208 53.256 53.050 -0.003 0.000 0.838 532 N CB 0.430 38.914 38.487 -0.005 0.000 1.011 532 N HN -0.159 nan 8.380 nan 0.000 0.463 533 V N 0.734 120.641 119.914 -0.011 0.000 2.487 533 V HA 0.315 4.435 4.120 0.000 0.000 0.298 533 V C -0.305 175.773 176.094 -0.026 0.000 1.028 533 V CA -0.905 61.382 62.300 -0.022 0.000 0.860 533 V CB 2.232 34.036 31.823 -0.032 0.000 0.991 533 V HN -0.239 nan 8.190 nan 0.000 0.427 534 V N 7.834 127.723 119.914 -0.042 0.000 2.368 534 V HA 0.317 4.437 4.120 0.000 0.000 0.266 534 V C -1.691 174.312 176.094 -0.151 0.000 1.045 534 V CA -1.350 60.906 62.300 -0.072 0.000 0.899 534 V CB 0.928 32.719 31.823 -0.053 0.000 1.006 534 V HN 0.748 nan 8.190 nan 0.000 0.470 535 P HA 0.158 nan 4.420 nan 0.000 0.274 535 P C 0.980 177.999 177.300 -0.470 0.000 1.246 535 P CA -0.480 62.378 63.100 -0.405 0.000 0.795 535 P CB 1.537 32.817 31.700 -0.700 0.000 1.006 536 L N 1.432 122.448 121.223 -0.344 0.000 2.131 536 L HA -0.232 4.108 4.340 0.000 0.000 0.210 536 L C 2.579 179.293 176.870 -0.260 0.000 1.092 536 L CA 1.436 56.137 54.840 -0.231 0.000 0.759 536 L CB -0.795 41.189 42.059 -0.124 0.000 0.903 536 L HN 0.384 nan 8.230 nan 0.000 0.435 537 Y N -1.957 118.208 120.300 -0.225 0.000 2.097 537 Y HA -0.255 4.295 4.550 0.000 0.000 0.282 537 Y C 2.192 177.985 175.900 -0.177 0.000 1.152 537 Y CA 1.102 58.975 58.100 -0.377 0.000 1.136 537 Y CB -1.430 36.568 38.460 -0.770 0.000 0.975 537 Y HN 0.104 nan 8.280 nan 0.000 0.498 538 D N 1.043 121.290 120.400 -0.255 0.000 2.116 538 D HA -0.188 4.452 4.640 0.000 0.000 0.193 538 D C 2.211 178.481 176.300 -0.050 0.000 0.998 538 D CA 1.736 55.696 54.000 -0.066 0.000 0.836 538 D CB -0.483 40.250 40.800 -0.112 0.000 0.951 538 D HN 0.401 nan 8.370 nan 0.000 0.449 539 L N -0.042 121.120 121.223 -0.102 0.000 2.083 539 L HA -0.162 4.178 4.340 0.000 0.000 0.209 539 L C 2.352 179.199 176.870 -0.037 0.000 1.083 539 L CA 0.334 55.138 54.840 -0.061 0.000 0.752 539 L CB -0.205 41.808 42.059 -0.076 0.000 0.899 539 L HN 0.112 nan 8.230 nan 0.000 0.433 540 L N -0.178 121.015 121.223 -0.050 0.000 2.072 540 L HA -0.141 4.199 4.340 0.000 0.000 0.205 540 L C 2.288 179.157 176.870 -0.001 0.000 1.079 540 L CA 1.740 56.560 54.840 -0.033 0.000 0.752 540 L CB -0.648 41.377 42.059 -0.057 0.000 0.906 540 L HN 0.152 nan 8.230 nan 0.000 0.436 541 L N -1.262 119.968 121.223 0.013 0.000 2.109 541 L HA -0.154 4.186 4.340 0.000 0.000 0.207 541 L C 2.277 179.182 176.870 0.059 0.000 1.086 541 L CA 0.702 55.574 54.840 0.053 0.000 0.760 541 L CB -0.628 41.482 42.059 0.086 0.000 0.910 541 L HN 0.205 nan 8.230 nan 0.000 0.437 542 E N 0.950 121.177 120.200 0.045 0.000 2.017 542 E HA -0.308 4.042 4.350 0.000 0.000 0.220 542 E C 1.423 178.042 176.600 0.032 0.000 1.032 542 E CA 1.865 58.289 56.400 0.039 0.000 0.888 542 E CB -0.258 29.453 29.700 0.019 0.000 0.801 542 E HN 0.257 nan 8.360 nan 0.000 0.503 543 M N 1.577 121.187 119.600 0.016 0.000 3.681 543 M HA 0.091 4.571 4.480 0.000 0.000 0.168 543 M C -1.106 175.208 176.300 0.024 0.000 1.760 543 M CA 0.897 56.206 55.300 0.015 0.000 1.794 543 M CB -0.549 32.053 32.600 0.003 0.000 1.279 543 M HN 0.123 nan 8.290 nan 0.000 0.519 544 L N 0.000 121.246 121.223 0.038 0.000 2.949 544 L HA 0.000 4.340 4.340 0.000 0.000 0.249 544 L CA 0.000 54.869 54.840 0.048 0.000 0.813 544 L CB 0.000 42.095 42.059 0.060 0.000 0.961 544 L HN 0.000 nan 8.230 nan 0.000 0.502