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 1i59_1_A DATA FIRST_RESID 353 DATA SEQUENCE SHMVPISFVF NRFPRMVRDL AKKMNKEVNF IMRGEDTELD RTFVEEIGEP DATA SEQUENCE LLHLLRNAID HGIEPKEERI AKGKPPIGTL ILSARHEGNN VVIEVEDDGR DATA SEQUENCE GIDKEKIIRK AIEKGLIDES KAATLSDQEI LNFLFVPGFS TKXXXXXXXX DATA SEQUENCE RGVGMDVVKN VVESLNGSIS IESEKDKGTK VTIRLPLT 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 353 S HA 0.000 nan 4.470 nan 0.000 0.327 353 S C 0.000 174.183 174.600 -0.695 0.000 1.055 353 S CA 0.000 57.797 58.200 -0.671 0.000 1.107 353 S CB 0.000 62.930 63.200 -0.450 0.000 0.593 354 H N 0.954 119.966 119.070 -0.097 0.000 2.386 354 H HA 0.459 5.015 4.556 0.000 0.000 0.232 354 H C -0.051 175.206 175.328 -0.119 0.000 1.416 354 H CA -0.800 55.185 56.048 -0.106 0.000 1.285 354 H CB 0.012 29.703 29.762 -0.117 0.000 1.625 354 H HN 0.188 nan 8.280 nan 0.000 0.521 355 M N 1.626 121.199 119.600 -0.045 0.000 2.248 355 M HA 0.256 4.736 4.480 0.000 0.000 0.337 355 M C -0.032 176.253 176.300 -0.024 0.000 1.121 355 M CA -0.149 55.130 55.300 -0.036 0.000 1.155 355 M CB 1.367 33.954 32.600 -0.021 0.000 1.514 355 M HN 0.363 nan 8.290 nan 0.000 0.452 356 V N 5.552 125.454 119.914 -0.019 0.000 2.891 356 V HA 0.501 4.621 4.120 0.000 0.000 0.304 356 V C -2.314 173.826 176.094 0.076 0.000 1.171 356 V CA -1.710 60.585 62.300 -0.009 0.000 0.943 356 V CB 2.999 34.724 31.823 -0.164 0.000 1.037 356 V HN 0.697 nan 8.190 nan 0.000 0.427 357 P HA 0.058 nan 4.420 nan 0.000 0.264 357 P C 0.887 178.259 177.300 0.118 0.000 1.183 357 P CA 0.410 63.587 63.100 0.129 0.000 0.763 357 P CB 0.810 32.592 31.700 0.136 0.000 0.807 358 I N 2.654 123.186 120.570 -0.064 0.000 3.241 358 I HA -0.217 3.954 4.170 0.000 0.000 0.280 358 I C 1.933 177.919 176.117 -0.219 0.000 1.320 358 I CA 1.006 62.189 61.300 -0.195 0.000 1.413 358 I CB -0.032 37.673 38.000 -0.491 0.000 1.060 358 I HN 0.356 nan 8.210 nan 0.000 0.500 359 S N 0.150 115.782 115.700 -0.113 0.000 2.447 359 S HA -0.170 4.300 4.470 0.000 0.000 0.233 359 S C 1.713 176.283 174.600 -0.049 0.000 1.006 359 S CA 0.748 58.905 58.200 -0.071 0.000 0.957 359 S CB -0.862 62.266 63.200 -0.119 0.000 0.773 359 S HN 0.481 nan 8.310 nan 0.000 0.507 360 F N 0.884 120.825 119.950 -0.014 0.000 2.408 360 F HA 0.074 4.601 4.527 0.000 0.000 0.300 360 F C 2.298 178.100 175.800 0.004 0.000 1.090 360 F CA 0.964 58.962 58.000 -0.003 0.000 1.427 360 F CB 0.032 39.028 39.000 -0.007 0.000 1.070 360 F HN 0.266 nan 8.300 nan 0.000 0.549 361 V N -2.100 117.929 119.914 0.191 0.000 3.484 361 V HA -0.009 4.111 4.120 0.000 0.000 0.252 361 V C 1.762 177.912 176.094 0.093 0.000 1.282 361 V CA 0.520 62.903 62.300 0.138 0.000 1.104 361 V CB -0.176 31.790 31.823 0.239 0.000 0.868 361 V HN 0.065 nan 8.190 nan 0.000 0.457 362 F N 2.679 122.624 119.950 -0.008 0.000 2.206 362 F HA -0.002 4.525 4.527 0.000 0.000 0.298 362 F C 2.247 178.036 175.800 -0.018 0.000 1.090 362 F CA 1.444 59.507 58.000 0.106 0.000 1.323 362 F CB -1.162 37.950 39.000 0.188 0.000 1.028 362 F HN 0.571 nan 8.300 nan 0.000 0.492 363 N N 1.578 120.351 118.700 0.121 0.000 2.258 363 N HA -0.270 4.470 4.740 0.000 0.000 0.187 363 N C 1.344 176.834 175.510 -0.033 0.000 1.012 363 N CA 1.629 54.698 53.050 0.032 0.000 0.870 363 N CB -0.665 37.796 38.487 -0.044 0.000 0.977 363 N HN 0.307 nan 8.380 nan 0.000 0.434 364 R N -1.253 119.135 120.500 -0.187 0.000 2.299 364 R HA 0.229 4.569 4.340 0.000 0.000 0.197 364 R C 1.164 177.359 176.300 -0.176 0.000 0.971 364 R CA 0.540 56.512 56.100 -0.214 0.000 1.030 364 R CB -1.006 29.124 30.300 -0.284 0.000 0.932 364 R HN 0.292 nan 8.270 nan 0.000 0.477 365 F N 1.295 121.286 119.950 0.069 0.000 2.187 365 F HA 0.151 4.678 4.527 0.000 0.000 0.295 365 F C -0.573 175.204 175.800 -0.038 0.000 1.091 365 F CA -0.423 57.579 58.000 0.003 0.000 1.308 365 F CB -0.917 38.107 39.000 0.040 0.000 1.030 365 F HN 0.037 nan 8.300 nan 0.000 0.487 366 P HA -0.253 nan 4.420 nan 0.000 0.217 366 P C 1.397 178.743 177.300 0.077 0.000 1.158 366 P CA 1.673 64.937 63.100 0.274 0.000 0.887 366 P CB -0.037 31.822 31.700 0.265 0.000 0.792 367 R N -0.422 120.112 120.500 0.057 0.000 2.090 367 R HA 0.023 4.363 4.340 0.000 0.000 0.228 367 R C 2.140 178.430 176.300 -0.015 0.000 1.110 367 R CA 1.678 57.787 56.100 0.016 0.000 0.973 367 R CB -1.422 28.886 30.300 0.013 0.000 0.869 367 R HN 0.165 nan 8.270 nan 0.000 0.440 368 M N -0.584 119.012 119.600 -0.007 0.000 2.132 368 M HA -0.123 4.357 4.480 0.000 0.000 0.263 368 M C 2.079 178.315 176.300 -0.105 0.000 1.065 368 M CA 1.454 56.740 55.300 -0.024 0.000 1.122 368 M CB -0.235 32.400 32.600 0.058 0.000 1.365 368 M HN -0.041 nan 8.290 nan 0.000 0.411 369 V N 0.118 119.904 119.914 -0.213 0.000 2.343 369 V HA -0.247 3.873 4.120 0.000 0.000 0.247 369 V C 2.443 178.420 176.094 -0.194 0.000 1.051 369 V CA 1.773 63.866 62.300 -0.345 0.000 1.036 369 V CB -0.689 30.662 31.823 -0.787 0.000 0.654 369 V HN 0.359 nan 8.190 nan 0.000 0.451 370 R N 0.574 121.002 120.500 -0.120 0.000 2.073 370 R HA -0.129 4.212 4.340 0.000 0.000 0.234 370 R C 2.011 178.278 176.300 -0.054 0.000 1.134 370 R CA 1.753 57.818 56.100 -0.058 0.000 0.952 370 R CB -0.829 29.460 30.300 -0.019 0.000 0.850 370 R HN 0.539 nan 8.270 nan 0.000 0.433 371 D N -0.126 120.242 120.400 -0.053 0.000 2.144 371 D HA -0.131 4.510 4.640 0.000 0.000 0.199 371 D C 1.910 178.176 176.300 -0.056 0.000 0.984 371 D CA 1.000 54.973 54.000 -0.045 0.000 0.834 371 D CB -0.113 40.665 40.800 -0.037 0.000 0.955 371 D HN 0.218 nan 8.370 nan 0.000 0.465 372 L N 0.661 121.837 121.223 -0.078 0.000 2.056 372 L HA -0.119 4.221 4.340 0.000 0.000 0.207 372 L C 2.557 179.379 176.870 -0.081 0.000 1.078 372 L CA 1.043 55.830 54.840 -0.087 0.000 0.749 372 L CB -0.388 41.600 42.059 -0.118 0.000 0.901 372 L HN -0.025 nan 8.230 nan 0.000 0.433 373 A N 0.244 123.014 122.820 -0.083 0.000 1.902 373 A HA -0.270 4.050 4.320 0.000 0.000 0.217 373 A C 2.387 179.943 177.584 -0.046 0.000 1.181 373 A CA 2.083 54.081 52.037 -0.065 0.000 0.623 373 A CB -0.470 18.495 19.000 -0.058 0.000 0.818 373 A HN 0.357 nan 8.150 nan 0.000 0.443 374 K N -0.058 120.318 120.400 -0.040 0.000 2.097 374 K HA -0.162 4.158 4.320 0.000 0.000 0.205 374 K C 2.122 178.704 176.600 -0.031 0.000 1.050 374 K CA 1.710 57.979 56.287 -0.030 0.000 0.938 374 K CB -0.177 32.309 32.500 -0.024 0.000 0.718 374 K HN 0.442 nan 8.250 nan 0.000 0.442 375 K N 0.200 120.578 120.400 -0.038 0.000 2.148 375 K HA -0.068 4.252 4.320 0.000 0.000 0.204 375 K C 1.542 178.119 176.600 -0.039 0.000 1.050 375 K CA 1.313 57.578 56.287 -0.037 0.000 0.942 375 K CB 0.074 32.549 32.500 -0.042 0.000 0.724 375 K HN 0.208 nan 8.250 nan 0.000 0.446 376 M N 0.792 120.364 119.600 -0.047 0.000 2.431 376 M HA 0.080 4.560 4.480 0.000 0.000 0.237 376 M C -0.443 175.835 176.300 -0.038 0.000 1.130 376 M CA -0.043 55.228 55.300 -0.048 0.000 1.002 376 M CB 0.495 33.055 32.600 -0.067 0.000 1.524 376 M HN 0.074 nan 8.290 nan 0.000 0.482 377 N N 1.962 120.643 118.700 -0.031 0.000 2.738 377 N HA -0.117 4.623 4.740 0.000 0.000 0.249 377 N C -1.148 174.348 175.510 -0.023 0.000 1.047 377 N CA 0.933 53.969 53.050 -0.024 0.000 0.707 377 N CB -0.683 37.793 38.487 -0.019 0.000 0.937 377 N HN 0.303 nan 8.380 nan 0.000 0.545 378 K N 0.889 121.272 120.400 -0.028 0.000 2.316 378 K HA 0.386 4.706 4.320 0.000 0.000 0.251 378 K C 0.194 176.782 176.600 -0.019 0.000 0.934 378 K CA -0.355 55.917 56.287 -0.025 0.000 0.802 378 K CB 1.758 34.236 32.500 -0.035 0.000 1.171 378 K HN 0.122 nan 8.250 nan 0.000 0.426 379 E N 1.929 122.123 120.200 -0.010 0.000 2.092 379 E HA 0.275 4.625 4.350 0.000 0.000 0.271 379 E C -0.534 176.068 176.600 0.003 0.000 0.919 379 E CA -0.745 55.653 56.400 -0.003 0.000 0.760 379 E CB 1.499 31.200 29.700 0.001 0.000 1.106 379 E HN 0.363 nan 8.360 nan 0.000 0.408 380 V N 1.237 121.156 119.914 0.008 0.000 2.656 380 V HA 0.520 4.640 4.120 0.000 0.000 0.307 380 V C -0.670 175.458 176.094 0.057 0.000 1.051 380 V CA -1.113 61.203 62.300 0.025 0.000 0.893 380 V CB 1.965 33.795 31.823 0.012 0.000 0.999 380 V HN 0.480 nan 8.190 nan 0.000 0.426 381 N N 3.722 122.464 118.700 0.070 0.000 2.439 381 N HA 0.404 5.144 4.740 0.000 0.000 0.249 381 N C -1.274 174.325 175.510 0.149 0.000 1.003 381 N CA -0.445 52.657 53.050 0.085 0.000 0.942 381 N CB 0.993 39.508 38.487 0.047 0.000 1.115 381 N HN 0.789 nan 8.380 nan 0.000 0.505 382 F N 5.239 125.181 119.950 -0.015 0.000 2.411 382 F HA 0.553 5.080 4.527 0.000 0.000 0.350 382 F C -0.611 175.182 175.800 -0.013 0.000 1.114 382 F CA -1.167 56.819 58.000 -0.022 0.000 1.135 382 F CB 0.403 39.390 39.000 -0.023 0.000 1.120 382 F HN 0.370 nan 8.300 nan 0.000 0.495 383 I N 7.313 127.567 120.570 -0.526 0.000 2.465 383 I HA 0.375 4.545 4.170 0.000 0.000 0.291 383 I C -0.720 174.998 176.117 -0.665 0.000 1.014 383 I CA -0.668 60.350 61.300 -0.469 0.000 1.093 383 I CB 1.954 39.835 38.000 -0.200 0.000 1.267 383 I HN 0.458 nan 8.210 nan 0.000 0.431 384 M N 5.929 125.241 119.600 -0.481 0.000 2.311 384 M HA 0.565 5.046 4.480 0.000 0.000 0.325 384 M C -0.750 175.517 176.300 -0.055 0.000 1.061 384 M CA -0.547 54.576 55.300 -0.295 0.000 0.957 384 M CB 2.432 34.911 32.600 -0.201 0.000 1.646 384 M HN 0.501 nan 8.290 nan 0.000 0.434 385 R N 0.147 120.679 120.500 0.055 0.000 2.807 385 R HA 0.627 4.967 4.340 0.000 0.000 0.276 385 R C 0.466 176.849 176.300 0.138 0.000 0.979 385 R CA -0.549 55.596 56.100 0.076 0.000 0.928 385 R CB 1.876 32.199 30.300 0.037 0.000 1.191 385 R HN 0.997 nan 8.270 nan 0.000 0.471 386 G N 1.574 110.417 108.800 0.071 0.000 2.305 386 G HA2 -0.307 3.653 3.960 0.000 0.000 0.287 386 G HA3 -0.307 3.653 3.960 0.000 0.000 0.287 386 G C 0.150 175.035 174.900 -0.024 0.000 1.036 386 G CA 0.673 45.793 45.100 0.033 0.000 0.887 386 G HN 0.716 nan 8.290 nan 0.000 0.505 387 E N 0.107 120.309 120.200 0.003 0.000 2.515 387 E HA 0.126 4.476 4.350 0.000 0.000 0.201 387 E C 1.758 178.297 176.600 -0.102 0.000 1.071 387 E CA 1.226 57.577 56.400 -0.083 0.000 0.880 387 E CB -0.033 29.700 29.700 0.055 0.000 0.828 387 E HN 0.806 nan 8.360 nan 0.000 0.540 388 D N -1.117 119.253 120.400 -0.049 0.000 2.349 388 D HA -0.033 4.607 4.640 0.000 0.000 0.214 388 D C -0.102 176.194 176.300 -0.007 0.000 1.063 388 D CA -0.131 53.858 54.000 -0.018 0.000 0.847 388 D CB -0.026 40.779 40.800 0.008 0.000 0.933 388 D HN -0.236 nan 8.370 nan 0.000 0.513 389 T N 2.086 116.607 114.554 -0.054 0.000 2.784 389 T HA 0.024 4.375 4.350 0.000 0.000 0.291 389 T C 0.165 174.842 174.700 -0.037 0.000 0.942 389 T CA -0.109 61.961 62.100 -0.050 0.000 1.161 389 T CB 0.605 69.365 68.868 -0.179 0.000 0.885 389 T HN 0.091 nan 8.240 nan 0.000 0.534 390 E N 3.321 123.563 120.200 0.070 0.000 2.331 390 E HA 0.511 4.861 4.350 0.000 0.000 0.272 390 E C 0.112 176.748 176.600 0.060 0.000 1.036 390 E CA -0.326 56.115 56.400 0.068 0.000 0.864 390 E CB 1.299 31.055 29.700 0.093 0.000 1.035 390 E HN 0.611 nan 8.360 nan 0.000 0.408 391 L N -1.020 120.222 121.223 0.032 0.000 2.671 391 L HA 0.471 4.812 4.340 0.000 0.000 0.259 391 L C -0.319 176.527 176.870 -0.040 0.000 1.021 391 L CA -1.232 53.630 54.840 0.035 0.000 0.871 391 L CB 1.911 44.026 42.059 0.093 0.000 1.472 391 L HN 0.182 nan 8.230 nan 0.000 0.410 392 D N 1.594 121.886 120.400 -0.180 0.000 2.531 392 D HA -0.037 4.604 4.640 0.000 0.000 0.239 392 D C 1.344 177.508 176.300 -0.227 0.000 1.144 392 D CA 0.631 54.423 54.000 -0.347 0.000 0.869 392 D CB 1.292 41.560 40.800 -0.886 0.000 1.160 392 D HN 0.784 nan 8.370 nan 0.000 0.484 393 R N 2.163 122.585 120.500 -0.130 0.000 2.119 393 R HA -0.201 4.139 4.340 0.000 0.000 0.246 393 R C 1.657 177.917 176.300 -0.066 0.000 1.146 393 R CA 1.866 57.906 56.100 -0.101 0.000 0.962 393 R CB -0.953 29.273 30.300 -0.123 0.000 0.863 393 R HN 0.332 nan 8.270 nan 0.000 0.442 394 T N 1.068 115.561 114.554 -0.102 0.000 2.684 394 T HA -0.117 4.233 4.350 0.000 0.000 0.267 394 T C 1.604 176.422 174.700 0.196 0.000 1.036 394 T CA 1.878 63.980 62.100 0.002 0.000 1.148 394 T CB -0.364 68.492 68.868 -0.020 0.000 0.863 394 T HN 0.288 nan 8.240 nan 0.000 0.436 395 F N 0.863 120.832 119.950 0.031 0.000 2.134 395 F HA -0.143 4.384 4.527 0.000 0.000 0.299 395 F C 2.628 178.462 175.800 0.057 0.000 1.097 395 F CA 0.227 58.252 58.000 0.042 0.000 1.264 395 F CB -0.621 38.402 39.000 0.038 0.000 1.001 395 F HN -0.007 nan 8.300 nan 0.000 0.479 396 V N 0.428 120.480 119.914 0.229 0.000 2.332 396 V HA -0.274 3.846 4.120 0.000 0.000 0.248 396 V C 2.162 178.346 176.094 0.150 0.000 1.055 396 V CA 1.923 64.322 62.300 0.165 0.000 1.038 396 V CB -0.648 31.232 31.823 0.095 0.000 0.651 396 V HN 0.339 nan 8.190 nan 0.000 0.450 397 E N -0.085 120.182 120.200 0.111 0.000 2.106 397 E HA -0.179 4.171 4.350 0.000 0.000 0.192 397 E C 2.096 178.764 176.600 0.113 0.000 0.984 397 E CA 0.985 57.439 56.400 0.090 0.000 0.806 397 E CB -0.215 29.516 29.700 0.051 0.000 0.750 397 E HN 0.634 nan 8.360 nan 0.000 0.458 398 E N 0.453 120.735 120.200 0.138 0.000 2.299 398 E HA -0.031 4.319 4.350 0.000 0.000 0.193 398 E C 1.934 178.616 176.600 0.135 0.000 0.998 398 E CA 0.087 56.563 56.400 0.127 0.000 0.851 398 E CB 0.001 29.776 29.700 0.126 0.000 0.795 398 E HN 0.149 nan 8.360 nan 0.000 0.492 399 I N 1.038 121.708 120.570 0.167 0.000 3.111 399 I HA -0.006 4.164 4.170 0.000 0.000 0.272 399 I C 1.939 178.203 176.117 0.245 0.000 1.268 399 I CA 0.503 61.912 61.300 0.183 0.000 1.467 399 I CB -0.241 37.881 38.000 0.203 0.000 1.087 399 I HN -0.011 nan 8.210 nan 0.000 0.467 400 G N -0.046 108.903 108.800 0.249 0.000 2.480 400 G HA2 -0.350 3.610 3.960 0.000 0.000 0.216 400 G HA3 -0.350 3.610 3.960 0.000 0.000 0.216 400 G C 1.548 176.633 174.900 0.307 0.000 1.200 400 G CA 1.010 46.295 45.100 0.309 0.000 0.782 400 G HN 0.477 nan 8.290 nan 0.000 0.554 401 E N 0.866 121.200 120.200 0.224 0.000 2.049 401 E HA -0.124 4.226 4.350 0.000 0.000 0.198 401 E C 0.186 176.982 176.600 0.326 0.000 1.007 401 E CA 1.610 58.155 56.400 0.241 0.000 0.809 401 E CB -0.341 29.486 29.700 0.211 0.000 0.749 401 E HN 0.341 nan 8.360 nan 0.000 0.450 402 P HA -0.175 nan 4.420 nan 0.000 0.215 402 P C 1.241 178.645 177.300 0.173 0.000 1.157 402 P CA 1.308 64.526 63.100 0.197 0.000 0.868 402 P CB -0.058 31.707 31.700 0.108 0.000 0.788 403 L N -1.624 119.682 121.223 0.139 0.000 2.042 403 L HA -0.194 4.147 4.340 0.000 0.000 0.210 403 L C 2.402 179.186 176.870 -0.144 0.000 1.076 403 L CA 1.061 55.892 54.840 -0.015 0.000 0.749 403 L CB -1.108 40.942 42.059 -0.015 0.000 0.893 403 L HN 0.018 nan 8.230 nan 0.000 0.432 404 L N -0.798 120.422 121.223 -0.004 0.000 2.042 404 L HA -0.253 4.087 4.340 0.000 0.000 0.210 404 L C 2.654 179.463 176.870 -0.103 0.000 1.076 404 L CA 1.881 56.684 54.840 -0.061 0.000 0.749 404 L CB -0.860 41.237 42.059 0.064 0.000 0.893 404 L HN 0.258 nan 8.230 nan 0.000 0.432 405 H N -0.622 118.442 119.070 -0.010 0.000 2.387 405 H HA -0.112 4.444 4.556 0.000 0.000 0.299 405 H C 2.278 177.595 175.328 -0.017 0.000 1.090 405 H CA 2.092 58.140 56.048 0.000 0.000 1.332 405 H CB -0.028 29.753 29.762 0.033 0.000 1.386 405 H HN 0.381 nan 8.280 nan 0.000 0.516 406 L N 0.202 121.474 121.223 0.081 0.000 2.109 406 L HA -0.137 4.203 4.340 0.000 0.000 0.207 406 L C 2.661 179.502 176.870 -0.048 0.000 1.086 406 L CA 0.541 55.396 54.840 0.025 0.000 0.760 406 L CB -0.366 41.699 42.059 0.009 0.000 0.910 406 L HN 0.158 nan 8.230 nan 0.000 0.437 407 L N -0.220 120.918 121.223 -0.142 0.000 2.017 407 L HA -0.211 4.129 4.340 0.000 0.000 0.208 407 L C 2.834 179.606 176.870 -0.163 0.000 1.073 407 L CA 1.303 56.019 54.840 -0.208 0.000 0.745 407 L CB -0.511 41.317 42.059 -0.385 0.000 0.894 407 L HN 0.266 nan 8.230 nan 0.000 0.432 408 R N 0.419 120.833 120.500 -0.144 0.000 2.081 408 R HA -0.177 4.164 4.340 0.000 0.000 0.235 408 R C 2.117 178.347 176.300 -0.117 0.000 1.131 408 R CA 1.717 57.736 56.100 -0.134 0.000 0.960 408 R CB -0.205 30.017 30.300 -0.130 0.000 0.856 408 R HN 0.291 nan 8.270 nan 0.000 0.436 409 N N 0.565 119.240 118.700 -0.042 0.000 2.104 409 N HA -0.159 4.581 4.740 0.000 0.000 0.190 409 N C 1.573 177.081 175.510 -0.003 0.000 1.024 409 N CA 1.770 54.837 53.050 0.029 0.000 0.853 409 N CB -0.468 38.111 38.487 0.153 0.000 1.008 409 N HN 0.424 nan 8.380 nan 0.000 0.424 410 A N 0.792 123.600 122.820 -0.020 0.000 1.902 410 A HA -0.044 4.276 4.320 0.000 0.000 0.217 410 A C 2.285 179.840 177.584 -0.048 0.000 1.181 410 A CA 0.943 52.970 52.037 -0.017 0.000 0.623 410 A CB -0.595 18.391 19.000 -0.024 0.000 0.818 410 A HN 0.256 nan 8.150 nan 0.000 0.443 411 I N -0.497 120.018 120.570 -0.091 0.000 2.546 411 I HA -0.146 4.024 4.170 0.000 0.000 0.255 411 I C 2.172 178.218 176.117 -0.118 0.000 1.163 411 I CA 1.395 62.634 61.300 -0.100 0.000 1.457 411 I CB -0.191 37.734 38.000 -0.124 0.000 1.092 411 I HN 0.374 nan 8.210 nan 0.000 0.434 412 D N 0.366 120.652 120.400 -0.191 0.000 2.255 412 D HA -0.148 4.492 4.640 0.000 0.000 0.224 412 D C 2.189 178.346 176.300 -0.240 0.000 0.997 412 D CA 1.557 55.382 54.000 -0.291 0.000 0.906 412 D CB -0.121 40.354 40.800 -0.542 0.000 1.047 412 D HN 0.254 nan 8.370 nan 0.000 0.458 413 H N -0.505 118.557 119.070 -0.012 0.000 2.448 413 H HA 0.202 4.759 4.556 0.000 0.000 0.292 413 H C 1.866 177.189 175.328 -0.009 0.000 1.035 413 H CA 1.120 57.163 56.048 -0.008 0.000 1.349 413 H CB -0.276 29.483 29.762 -0.004 0.000 1.425 413 H HN 0.276 nan 8.280 nan 0.000 0.539 414 G N 2.219 111.071 108.800 0.088 0.000 2.610 414 G HA2 0.015 3.975 3.960 0.000 0.000 0.215 414 G HA3 0.015 3.975 3.960 0.000 0.000 0.215 414 G C 0.755 175.669 174.900 0.023 0.000 1.243 414 G CA -0.203 44.928 45.100 0.050 0.000 0.847 414 G HN 0.053 nan 8.290 nan 0.000 0.560 415 I N 2.536 123.109 120.570 0.005 0.000 2.662 415 I HA 0.116 4.287 4.170 0.000 0.000 0.285 415 I C -0.132 175.983 176.117 -0.003 0.000 1.161 415 I CA -0.279 61.021 61.300 -0.000 0.000 1.415 415 I CB 0.082 38.077 38.000 -0.009 0.000 1.385 415 I HN 0.303 nan 8.210 nan 0.000 0.552 416 E N 8.092 128.293 120.200 0.002 0.000 2.318 416 E HA 0.390 4.740 4.350 0.000 0.000 0.265 416 E C -2.310 174.288 176.600 -0.003 0.000 1.069 416 E CA -1.689 54.711 56.400 0.001 0.000 0.893 416 E CB -0.019 29.684 29.700 0.005 0.000 1.076 416 E HN 0.355 nan 8.360 nan 0.000 0.414 417 P HA -0.079 nan 4.420 nan 0.000 0.267 417 P C 0.333 177.631 177.300 -0.003 0.000 1.200 417 P CA 0.014 63.111 63.100 -0.006 0.000 0.772 417 P CB 0.621 32.317 31.700 -0.006 0.000 0.855 418 K N 2.695 123.093 120.400 -0.003 0.000 2.089 418 K HA -0.278 4.043 4.320 0.000 0.000 0.210 418 K C 1.665 178.265 176.600 -0.000 0.000 1.048 418 K CA 2.290 58.577 56.287 -0.000 0.000 0.926 418 K CB -0.119 32.381 32.500 -0.000 0.000 0.714 418 K HN 0.526 nan 8.250 nan 0.000 0.448 419 E N 0.416 120.616 120.200 -0.001 0.000 2.118 419 E HA -0.243 4.107 4.350 0.000 0.000 0.195 419 E C 1.840 178.441 176.600 0.000 0.000 0.992 419 E CA 1.756 58.155 56.400 -0.001 0.000 0.804 419 E CB -0.238 29.462 29.700 -0.001 0.000 0.741 419 E HN 0.499 nan 8.360 nan 0.000 0.458 420 E N 0.650 120.850 120.200 0.000 0.000 2.076 420 E HA -0.098 4.252 4.350 0.000 0.000 0.190 420 E C 2.186 178.787 176.600 0.002 0.000 0.979 420 E CA 0.493 56.894 56.400 0.001 0.000 0.807 420 E CB 0.061 29.762 29.700 0.002 0.000 0.761 420 E HN 0.217 nan 8.360 nan 0.000 0.454 421 R N 0.313 120.814 120.500 0.002 0.000 2.081 421 R HA -0.119 4.221 4.340 0.000 0.000 0.235 421 R C 2.468 178.770 176.300 0.003 0.000 1.131 421 R CA 1.465 57.567 56.100 0.003 0.000 0.960 421 R CB -0.328 29.975 30.300 0.004 0.000 0.856 421 R HN 0.283 nan 8.270 nan 0.000 0.436 422 I N 0.671 121.242 120.570 0.002 0.000 2.127 422 I HA -0.300 3.870 4.170 0.000 0.000 0.241 422 I C 2.634 178.753 176.117 0.002 0.000 1.075 422 I CA 1.444 62.746 61.300 0.002 0.000 1.334 422 I CB -0.525 37.476 38.000 0.002 0.000 1.040 422 I HN 0.209 nan 8.210 nan 0.000 0.405 423 A N 0.631 123.452 122.820 0.002 0.000 1.978 423 A HA -0.236 4.084 4.320 0.000 0.000 0.220 423 A C 2.211 179.796 177.584 0.002 0.000 1.170 423 A CA 1.735 53.773 52.037 0.001 0.000 0.636 423 A CB -0.489 18.511 19.000 0.001 0.000 0.810 423 A HN 0.403 nan 8.150 nan 0.000 0.448 424 K N -1.634 118.767 120.400 0.002 0.000 2.418 424 K HA 0.210 4.530 4.320 0.000 0.000 0.195 424 K C 0.887 177.488 176.600 0.003 0.000 1.035 424 K CA 0.451 56.740 56.287 0.003 0.000 1.003 424 K CB -0.068 32.434 32.500 0.004 0.000 0.793 424 K HN 0.697 nan 8.250 nan 0.000 0.494 425 G N 2.274 111.076 108.800 0.003 0.000 2.248 425 G HA2 -0.258 3.702 3.960 0.000 0.000 0.263 425 G HA3 -0.258 3.702 3.960 0.000 0.000 0.263 425 G C -0.533 174.369 174.900 0.004 0.000 1.082 425 G CA 0.067 45.169 45.100 0.003 0.000 0.863 425 G HN 0.233 nan 8.290 nan 0.000 0.495 426 K N -0.483 119.920 120.400 0.004 0.000 2.395 426 K HA 0.589 4.909 4.320 0.000 0.000 0.245 426 K C -2.701 173.902 176.600 0.005 0.000 1.017 426 K CA -2.367 53.923 56.287 0.005 0.000 0.852 426 K CB 1.852 34.356 32.500 0.005 0.000 1.311 426 K HN -0.055 nan 8.250 nan 0.000 0.452 427 P HA 0.005 nan 4.420 nan 0.000 0.265 427 P C -2.201 175.102 177.300 0.006 0.000 1.193 427 P CA -0.854 62.250 63.100 0.006 0.000 0.765 427 P CB 0.223 31.927 31.700 0.007 0.000 0.823 428 P HA -0.179 nan 4.420 nan 0.000 0.214 428 P C 0.710 178.013 177.300 0.006 0.000 1.163 428 P CA 1.542 64.645 63.100 0.005 0.000 0.889 428 P CB -0.405 31.298 31.700 0.004 0.000 0.790 429 I N -0.149 120.425 120.570 0.008 0.000 2.428 429 I HA 0.603 4.773 4.170 0.000 0.000 0.289 429 I C 1.123 177.247 176.117 0.013 0.000 1.019 429 I CA -0.618 60.688 61.300 0.010 0.000 1.351 429 I CB -0.105 37.903 38.000 0.013 0.000 1.412 429 I HN -0.006 nan 8.210 nan 0.000 0.513 430 G N 3.177 111.985 108.800 0.013 0.000 2.476 430 G HA2 0.547 4.507 3.960 0.000 0.000 0.269 430 G HA3 0.547 4.507 3.960 0.000 0.000 0.269 430 G C 0.012 174.928 174.900 0.027 0.000 1.195 430 G CA 0.008 45.117 45.100 0.016 0.000 0.843 430 G HN 0.933 nan 8.290 nan 0.000 0.545 431 T N 0.995 115.566 114.554 0.028 0.000 2.807 431 T HA 0.455 4.805 4.350 0.000 0.000 0.279 431 T C -0.965 173.766 174.700 0.051 0.000 0.993 431 T CA -0.279 61.844 62.100 0.038 0.000 0.970 431 T CB 1.486 70.367 68.868 0.022 0.000 0.950 431 T HN 0.376 nan 8.240 nan 0.000 0.441 432 L N 5.096 126.376 121.223 0.094 0.000 2.376 432 L HA 0.687 5.027 4.340 0.000 0.000 0.275 432 L C -1.481 175.468 176.870 0.132 0.000 0.987 432 L CA -0.669 54.251 54.840 0.134 0.000 0.828 432 L CB 0.942 43.116 42.059 0.191 0.000 1.249 432 L HN 0.634 nan 8.230 nan 0.000 0.409 433 I N 5.798 126.399 120.570 0.051 0.000 2.406 433 I HA 0.404 4.574 4.170 0.000 0.000 0.290 433 I C -1.154 174.938 176.117 -0.042 0.000 0.999 433 I CA -0.860 60.414 61.300 -0.042 0.000 1.124 433 I CB 1.951 39.930 38.000 -0.035 0.000 1.289 433 I HN 0.473 nan 8.210 nan 0.000 0.441 434 L N 7.417 128.553 121.223 -0.145 0.000 2.319 434 L HA 0.652 4.992 4.340 0.000 0.000 0.281 434 L C -0.200 176.631 176.870 -0.065 0.000 1.005 434 L CA 0.247 54.994 54.840 -0.155 0.000 0.828 434 L CB 1.349 43.223 42.059 -0.308 0.000 1.227 434 L HN 0.726 nan 8.230 nan 0.000 0.415 435 S N 3.604 119.354 115.700 0.083 0.000 2.627 435 S HA 1.020 5.490 4.470 0.000 0.000 0.283 435 S C -0.804 173.963 174.600 0.278 0.000 1.127 435 S CA -0.318 58.006 58.200 0.206 0.000 0.863 435 S CB 1.805 65.059 63.200 0.091 0.000 1.121 435 S HN 1.139 nan 8.310 nan 0.000 0.479 436 A N 1.322 124.267 122.820 0.209 0.000 2.449 436 A HA 0.968 5.289 4.320 0.000 0.000 0.302 436 A C -0.403 177.177 177.584 -0.007 0.000 1.048 436 A CA -1.037 51.046 52.037 0.078 0.000 0.708 436 A CB 1.392 20.361 19.000 -0.051 0.000 1.274 436 A HN 1.250 nan 8.150 nan 0.000 0.410 437 R N 1.039 121.504 120.500 -0.058 0.000 2.733 437 R HA 0.582 4.922 4.340 0.000 0.000 0.272 437 R C -1.668 174.549 176.300 -0.139 0.000 1.029 437 R CA -0.920 55.143 56.100 -0.061 0.000 0.888 437 R CB 0.733 31.044 30.300 0.018 0.000 1.251 437 R HN 0.711 nan 8.270 nan 0.000 0.464 438 H N -0.306 118.779 119.070 0.025 0.000 2.458 438 H HA 0.344 4.900 4.556 0.000 0.000 0.330 438 H C -1.043 174.298 175.328 0.022 0.000 1.111 438 H CA -0.423 55.639 56.048 0.024 0.000 1.245 438 H CB 1.866 31.639 29.762 0.018 0.000 1.456 438 H HN 0.623 nan 8.280 nan 0.000 0.488 439 E N 2.826 123.111 120.200 0.140 0.000 2.580 439 E HA 0.372 4.722 4.350 0.000 0.000 0.248 439 E C 0.399 177.047 176.600 0.080 0.000 1.018 439 E CA 0.187 56.639 56.400 0.086 0.000 0.775 439 E CB 0.067 29.800 29.700 0.054 0.000 1.378 439 E HN 0.922 nan 8.360 nan 0.000 0.401 440 G N 4.247 113.091 108.800 0.073 0.000 2.556 440 G HA2 -0.421 3.539 3.960 0.000 0.000 0.283 440 G HA3 -0.421 3.539 3.960 0.000 0.000 0.283 440 G C 0.353 175.295 174.900 0.070 0.000 1.177 440 G CA 0.261 45.392 45.100 0.052 0.000 0.978 440 G HN 0.775 nan 8.290 nan 0.000 0.554 441 N N 0.978 119.714 118.700 0.059 0.000 2.389 441 N HA 0.229 4.970 4.740 0.000 0.000 0.237 441 N C 0.081 175.644 175.510 0.089 0.000 1.148 441 N CA 0.129 53.220 53.050 0.069 0.000 0.854 441 N CB -0.237 38.278 38.487 0.046 0.000 1.115 441 N HN 0.639 nan 8.380 nan 0.000 0.492 442 N N -0.322 118.438 118.700 0.100 0.000 2.242 442 N HA 0.304 5.044 4.740 0.000 0.000 0.292 442 N C -1.610 173.948 175.510 0.080 0.000 1.125 442 N CA -0.854 52.247 53.050 0.085 0.000 0.783 442 N CB 2.733 41.249 38.487 0.049 0.000 1.558 442 N HN -0.152 nan 8.380 nan 0.000 0.472 443 V N 2.006 121.946 119.914 0.043 0.000 2.427 443 V HA 0.373 4.493 4.120 0.000 0.000 0.286 443 V C -0.297 175.786 176.094 -0.019 0.000 1.034 443 V CA -0.509 61.761 62.300 -0.051 0.000 0.893 443 V CB 1.498 33.291 31.823 -0.051 0.000 0.982 443 V HN 0.348 nan 8.190 nan 0.000 0.452 444 V N 6.784 126.681 119.914 -0.028 0.000 2.384 444 V HA 0.524 4.645 4.120 0.000 0.000 0.287 444 V C -0.206 175.906 176.094 0.030 0.000 1.020 444 V CA -0.405 61.899 62.300 0.007 0.000 0.850 444 V CB 1.628 33.460 31.823 0.016 0.000 0.987 444 V HN 0.654 nan 8.190 nan 0.000 0.436 445 I N 4.386 124.990 120.570 0.058 0.000 2.404 445 I HA 0.559 4.729 4.170 0.000 0.000 0.293 445 I C -0.192 175.976 176.117 0.085 0.000 0.992 445 I CA -0.414 60.955 61.300 0.115 0.000 1.149 445 I CB 1.908 40.008 38.000 0.167 0.000 1.315 445 I HN 0.614 nan 8.210 nan 0.000 0.446 446 E N 4.985 125.236 120.200 0.085 0.000 2.266 446 E HA 0.565 4.915 4.350 0.000 0.000 0.268 446 E C -1.433 175.185 176.600 0.029 0.000 0.879 446 E CA -0.799 55.631 56.400 0.050 0.000 0.762 446 E CB 3.274 32.999 29.700 0.041 0.000 1.199 446 E HN 0.208 nan 8.360 nan 0.000 0.422 447 V N 2.503 122.427 119.914 0.015 0.000 2.349 447 V HA 0.300 4.421 4.120 0.000 0.000 0.284 447 V C -0.452 175.648 176.094 0.010 0.000 1.014 447 V CA -0.513 61.785 62.300 -0.004 0.000 0.826 447 V CB 1.278 33.087 31.823 -0.024 0.000 1.009 447 V HN 0.656 nan 8.190 nan 0.000 0.431 448 E N 3.659 123.867 120.200 0.013 0.000 2.266 448 E HA 0.627 4.977 4.350 0.000 0.000 0.268 448 E C -1.530 175.082 176.600 0.021 0.000 0.879 448 E CA -0.635 55.775 56.400 0.016 0.000 0.762 448 E CB 2.257 31.965 29.700 0.015 0.000 1.199 448 E HN 0.910 nan 8.360 nan 0.000 0.422 449 D N 1.410 121.822 120.400 0.019 0.000 2.547 449 D HA 0.210 4.850 4.640 0.000 0.000 0.231 449 D C -0.708 175.603 176.300 0.018 0.000 1.099 449 D CA -0.715 53.298 54.000 0.021 0.000 0.901 449 D CB 1.361 42.173 40.800 0.019 0.000 1.478 449 D HN 0.315 nan 8.370 nan 0.000 0.471 450 D N 0.355 120.765 120.400 0.017 0.000 2.895 450 D HA 0.251 4.891 4.640 0.000 0.000 0.258 450 D C 0.682 176.989 176.300 0.013 0.000 1.311 450 D CA -0.627 53.381 54.000 0.014 0.000 0.843 450 D CB 0.006 40.813 40.800 0.012 0.000 1.055 450 D HN 0.464 nan 8.370 nan 0.000 0.486 451 G N 1.062 109.871 108.800 0.015 0.000 2.546 451 G HA2 0.108 4.069 3.960 0.000 0.000 0.239 451 G HA3 0.108 4.069 3.960 0.000 0.000 0.239 451 G C 1.047 175.956 174.900 0.015 0.000 1.476 451 G CA -0.514 44.595 45.100 0.015 0.000 1.064 451 G HN 0.297 nan 8.290 nan 0.000 0.561 452 R N -0.985 119.526 120.500 0.018 0.000 2.235 452 R HA 0.327 4.667 4.340 0.000 0.000 0.213 452 R C 1.059 177.367 176.300 0.014 0.000 1.059 452 R CA 0.643 56.752 56.100 0.016 0.000 0.997 452 R CB -0.623 29.688 30.300 0.019 0.000 0.884 452 R HN 1.359 nan 8.270 nan 0.000 0.462 453 G N 1.243 110.053 108.800 0.017 0.000 2.716 453 G HA2 -0.202 3.759 3.960 0.000 0.000 0.686 453 G HA3 -0.202 3.759 3.960 0.000 0.000 0.686 453 G C -0.429 174.475 174.900 0.007 0.000 1.337 453 G CA -0.448 44.659 45.100 0.011 0.000 0.829 453 G HN 0.222 nan 8.290 nan 0.000 0.599 454 I N 1.147 121.716 120.570 -0.003 0.000 2.668 454 I HA 0.009 4.179 4.170 0.000 0.000 0.285 454 I C 0.683 176.791 176.117 -0.015 0.000 1.168 454 I CA 0.099 61.388 61.300 -0.018 0.000 1.424 454 I CB 0.620 38.599 38.000 -0.035 0.000 1.377 454 I HN 0.520 nan 8.210 nan 0.000 0.560 455 D N 7.370 127.759 120.400 -0.018 0.000 2.383 455 D HA 0.023 4.663 4.640 0.000 0.000 0.245 455 D C 0.901 177.195 176.300 -0.010 0.000 1.263 455 D CA 0.146 54.139 54.000 -0.012 0.000 0.936 455 D CB 0.677 41.469 40.800 -0.013 0.000 1.053 455 D HN 0.408 nan 8.370 nan 0.000 0.507 456 K N 2.325 122.721 120.400 -0.007 0.000 2.217 456 K HA -0.140 4.180 4.320 0.000 0.000 0.202 456 K C 1.455 178.055 176.600 -0.000 0.000 1.051 456 K CA 0.643 56.929 56.287 -0.002 0.000 0.952 456 K CB 0.312 32.812 32.500 0.001 0.000 0.736 456 K HN 0.230 nan 8.250 nan 0.000 0.453 457 E N 1.835 122.033 120.200 -0.004 0.000 2.106 457 E HA -0.162 4.188 4.350 0.000 0.000 0.192 457 E C 1.766 178.358 176.600 -0.012 0.000 0.984 457 E CA 1.360 57.756 56.400 -0.008 0.000 0.806 457 E CB 0.081 29.776 29.700 -0.008 0.000 0.750 457 E HN 0.133 nan 8.360 nan 0.000 0.458 458 K N 0.063 120.457 120.400 -0.010 0.000 2.063 458 K HA -0.131 4.190 4.320 0.000 0.000 0.208 458 K C 2.120 178.724 176.600 0.006 0.000 1.048 458 K CA 1.622 57.902 56.287 -0.012 0.000 0.928 458 K CB -0.244 32.247 32.500 -0.015 0.000 0.713 458 K HN 0.180 nan 8.250 nan 0.000 0.442 459 I N 0.964 121.554 120.570 0.033 0.000 2.179 459 I HA -0.307 3.864 4.170 0.000 0.000 0.242 459 I C 2.323 178.447 176.117 0.012 0.000 1.088 459 I CA 1.232 62.591 61.300 0.099 0.000 1.357 459 I CB -0.240 37.787 38.000 0.045 0.000 1.051 459 I HN 0.214 nan 8.210 nan 0.000 0.409 460 I N 0.486 121.030 120.570 -0.044 0.000 2.163 460 I HA -0.333 3.837 4.170 0.000 0.000 0.243 460 I C 2.763 178.829 176.117 -0.085 0.000 1.085 460 I CA 1.574 62.821 61.300 -0.088 0.000 1.347 460 I CB -0.415 37.563 38.000 -0.038 0.000 1.044 460 I HN 0.197 nan 8.210 nan 0.000 0.408 461 R N 0.679 121.146 120.500 -0.054 0.000 2.091 461 R HA -0.177 4.164 4.340 0.000 0.000 0.238 461 R C 2.311 178.560 176.300 -0.084 0.000 1.136 461 R CA 1.328 57.393 56.100 -0.059 0.000 0.959 461 R CB -0.249 30.023 30.300 -0.048 0.000 0.856 461 R HN 0.366 nan 8.270 nan 0.000 0.437 462 K N 0.193 120.538 120.400 -0.092 0.000 2.057 462 K HA -0.065 4.255 4.320 0.000 0.000 0.206 462 K C 2.177 178.674 176.600 -0.173 0.000 1.050 462 K CA 1.284 57.460 56.287 -0.185 0.000 0.935 462 K CB -0.113 32.194 32.500 -0.322 0.000 0.715 462 K HN 0.151 nan 8.250 nan 0.000 0.439 463 A N 1.418 124.176 122.820 -0.103 0.000 1.933 463 A HA -0.131 4.189 4.320 0.000 0.000 0.218 463 A C 2.075 179.589 177.584 -0.117 0.000 1.175 463 A CA 1.211 53.142 52.037 -0.176 0.000 0.628 463 A CB -0.509 18.071 19.000 -0.700 0.000 0.814 463 A HN 0.165 nan 8.150 nan 0.000 0.444 464 I N -0.721 119.787 120.570 -0.103 0.000 2.252 464 I HA -0.227 3.943 4.170 0.000 0.000 0.245 464 I C 2.542 178.627 176.117 -0.054 0.000 1.102 464 I CA 1.692 62.956 61.300 -0.060 0.000 1.385 464 I CB -0.347 37.624 38.000 -0.049 0.000 1.064 464 I HN 0.535 nan 8.210 nan 0.000 0.414 465 E N 1.726 121.882 120.200 -0.073 0.000 2.153 465 E HA -0.228 4.122 4.350 0.000 0.000 0.194 465 E C 1.695 178.255 176.600 -0.068 0.000 0.988 465 E CA 1.191 57.548 56.400 -0.072 0.000 0.811 465 E CB 0.133 29.777 29.700 -0.093 0.000 0.746 465 E HN 0.427 nan 8.360 nan 0.000 0.466 466 K N -0.865 119.490 120.400 -0.075 0.000 2.444 466 K HA 0.110 4.430 4.320 0.000 0.000 0.193 466 K C 0.893 177.489 176.600 -0.006 0.000 1.024 466 K CA 0.429 56.686 56.287 -0.049 0.000 1.077 466 K CB 0.617 33.081 32.500 -0.059 0.000 0.833 466 K HN 0.284 nan 8.250 nan 0.000 0.517 467 G N 1.386 110.182 108.800 -0.006 0.000 2.153 467 G HA2 -0.228 3.733 3.960 0.000 0.000 0.252 467 G HA3 -0.228 3.733 3.960 0.000 0.000 0.252 467 G C 0.664 175.588 174.900 0.041 0.000 0.994 467 G CA -0.098 45.010 45.100 0.013 0.000 0.698 467 G HN 0.146 nan 8.290 nan 0.000 0.521 468 L N -0.142 121.117 121.223 0.059 0.000 2.240 468 L HA 0.370 4.710 4.340 0.000 0.000 0.211 468 L C 1.793 178.733 176.870 0.117 0.000 1.106 468 L CA 1.905 56.819 54.840 0.123 0.000 0.793 468 L CB -1.050 41.144 42.059 0.224 0.000 0.927 468 L HN 0.759 nan 8.230 nan 0.000 0.446 469 I N -3.776 116.834 120.570 0.065 0.000 3.102 469 I HA 0.463 4.633 4.170 0.000 0.000 0.310 469 I C -1.083 175.049 176.117 0.025 0.000 1.246 469 I CA -1.095 60.242 61.300 0.061 0.000 0.979 469 I CB 2.298 40.346 38.000 0.080 0.000 1.267 469 I HN -0.130 nan 8.210 nan 0.000 0.451 470 D N 1.820 122.235 120.400 0.024 0.000 2.549 470 D HA 0.184 4.824 4.640 0.000 0.000 0.270 470 D C 0.625 176.930 176.300 0.008 0.000 1.181 470 D CA -0.282 53.725 54.000 0.011 0.000 1.070 470 D CB 0.881 41.688 40.800 0.013 0.000 1.154 470 D HN 0.742 nan 8.370 nan 0.000 0.602 471 E N 0.093 120.295 120.200 0.003 0.000 2.047 471 E HA -0.178 4.172 4.350 0.000 0.000 0.191 471 E C 1.746 178.350 176.600 0.008 0.000 0.987 471 E CA 0.962 57.363 56.400 0.001 0.000 0.799 471 E CB -0.246 29.453 29.700 -0.002 0.000 0.752 471 E HN 0.398 nan 8.360 nan 0.000 0.449 472 S N 0.410 116.115 115.700 0.009 0.000 2.365 472 S HA -0.204 4.266 4.470 0.000 0.000 0.225 472 S C 1.860 176.470 174.600 0.017 0.000 1.039 472 S CA 2.002 60.209 58.200 0.011 0.000 1.033 472 S CB -0.219 62.988 63.200 0.010 0.000 0.887 472 S HN 0.138 nan 8.310 nan 0.000 0.447 473 K N 1.732 122.146 120.400 0.023 0.000 2.097 473 K HA 0.171 4.491 4.320 0.000 0.000 0.205 473 K C 1.915 178.540 176.600 0.040 0.000 1.050 473 K CA 1.492 57.799 56.287 0.033 0.000 0.938 473 K CB -0.911 31.615 32.500 0.043 0.000 0.718 473 K HN 0.250 nan 8.250 nan 0.000 0.442 474 A N 0.540 123.381 122.820 0.034 0.000 1.978 474 A HA -0.069 4.251 4.320 0.000 0.000 0.220 474 A C 2.306 179.908 177.584 0.029 0.000 1.170 474 A CA 1.990 54.047 52.037 0.034 0.000 0.636 474 A CB -0.931 18.074 19.000 0.009 0.000 0.810 474 A HN 0.411 nan 8.150 nan 0.000 0.448 475 A N -0.527 122.305 122.820 0.021 0.000 2.067 475 A HA 0.002 4.322 4.320 0.000 0.000 0.219 475 A C 2.187 179.783 177.584 0.019 0.000 1.158 475 A CA 2.061 54.108 52.037 0.016 0.000 0.661 475 A CB -0.897 18.110 19.000 0.011 0.000 0.801 475 A HN 0.777 nan 8.150 nan 0.000 0.452 476 T N -2.629 111.940 114.554 0.023 0.000 3.060 476 T HA 0.407 4.757 4.350 0.000 0.000 0.249 476 T C 0.497 175.213 174.700 0.026 0.000 1.079 476 T CA -0.323 61.790 62.100 0.021 0.000 1.013 476 T CB -0.484 68.395 68.868 0.020 0.000 0.975 476 T HN 0.196 nan 8.240 nan 0.000 0.518 477 L N 3.426 124.672 121.223 0.038 0.000 2.456 477 L HA 0.329 4.670 4.340 0.000 0.000 0.272 477 L C 0.978 177.866 176.870 0.030 0.000 1.189 477 L CA -0.637 54.231 54.840 0.046 0.000 0.846 477 L CB 0.527 42.639 42.059 0.087 0.000 1.111 477 L HN 0.345 nan 8.230 nan 0.000 0.475 478 S N 0.053 115.765 115.700 0.019 0.000 2.652 478 S HA 0.183 4.653 4.470 0.000 0.000 0.270 478 S C 0.473 175.080 174.600 0.011 0.000 1.243 478 S CA -0.856 57.350 58.200 0.010 0.000 0.999 478 S CB 1.500 64.700 63.200 0.001 0.000 0.973 478 S HN 0.582 nan 8.310 nan 0.000 0.544 479 D N 0.792 121.196 120.400 0.007 0.000 2.123 479 D HA -0.116 4.524 4.640 0.000 0.000 0.196 479 D C 2.088 178.385 176.300 -0.006 0.000 0.992 479 D CA 1.666 55.668 54.000 0.004 0.000 0.833 479 D CB -0.311 40.490 40.800 0.001 0.000 0.954 479 D HN 0.680 nan 8.370 nan 0.000 0.455 480 Q N 0.113 119.906 119.800 -0.011 0.000 2.124 480 Q HA -0.171 4.169 4.340 0.000 0.000 0.202 480 Q C 2.083 178.055 176.000 -0.046 0.000 0.977 480 Q CA 0.961 56.751 55.803 -0.021 0.000 0.850 480 Q CB -0.094 28.636 28.738 -0.014 0.000 0.901 480 Q HN 0.414 nan 8.270 nan 0.000 0.429 481 E N 0.585 120.758 120.200 -0.045 0.000 2.077 481 E HA -0.160 4.191 4.350 0.000 0.000 0.193 481 E C 1.900 178.450 176.600 -0.084 0.000 0.989 481 E CA 0.735 57.081 56.400 -0.089 0.000 0.800 481 E CB 0.055 29.730 29.700 -0.043 0.000 0.746 481 E HN 0.308 nan 8.360 nan 0.000 0.452 482 I N 0.558 121.150 120.570 0.037 0.000 2.163 482 I HA -0.284 3.886 4.170 0.000 0.000 0.240 482 I C 2.235 178.399 176.117 0.078 0.000 1.081 482 I CA 0.906 62.303 61.300 0.160 0.000 1.353 482 I CB -0.226 37.827 38.000 0.089 0.000 1.054 482 I HN 0.169 nan 8.210 nan 0.000 0.407 483 L N 0.661 121.862 121.223 -0.037 0.000 2.127 483 L HA -0.209 4.131 4.340 0.000 0.000 0.211 483 L C 1.913 178.632 176.870 -0.252 0.000 1.089 483 L CA 1.028 55.792 54.840 -0.126 0.000 0.757 483 L CB -0.786 41.208 42.059 -0.108 0.000 0.899 483 L HN 0.346 nan 8.230 nan 0.000 0.434 484 N N -0.187 118.380 118.700 -0.221 0.000 2.573 484 N HA -0.117 4.623 4.740 0.000 0.000 0.187 484 N C 1.551 176.843 175.510 -0.364 0.000 1.107 484 N CA 0.951 53.860 53.050 -0.236 0.000 0.918 484 N CB -0.240 38.164 38.487 -0.139 0.000 0.966 484 N HN 0.298 nan 8.380 nan 0.000 0.448 485 F N 0.181 119.876 119.950 -0.425 0.000 2.365 485 F HA -0.045 4.482 4.527 0.000 0.000 0.300 485 F C 1.659 176.977 175.800 -0.803 0.000 1.090 485 F CA 0.181 57.744 58.000 -0.728 0.000 1.408 485 F CB 0.091 38.403 39.000 -1.146 0.000 1.060 485 F HN -0.003 nan 8.300 nan 0.000 0.534 486 L N -1.311 119.632 121.223 -0.466 0.000 2.456 486 L HA -0.148 4.192 4.340 0.000 0.000 0.224 486 L C 1.481 178.167 176.870 -0.307 0.000 1.148 486 L CA 1.571 56.180 54.840 -0.385 0.000 0.825 486 L CB -1.175 40.583 42.059 -0.502 0.000 0.937 486 L HN 0.140 nan 8.230 nan 0.000 0.450 487 F N -2.213 117.689 119.950 -0.080 0.000 2.746 487 F HA 0.121 4.648 4.527 0.000 0.000 0.297 487 F C 1.059 176.844 175.800 -0.025 0.000 1.113 487 F CA -0.588 57.382 58.000 -0.050 0.000 1.367 487 F CB 0.326 39.280 39.000 -0.077 0.000 1.111 487 F HN -0.366 nan 8.300 nan 0.000 0.590 488 V N 4.688 124.675 119.914 0.123 0.000 2.450 488 V HA 0.025 4.146 4.120 0.000 0.000 0.281 488 V C -1.764 174.444 176.094 0.189 0.000 1.019 488 V CA -1.623 60.762 62.300 0.141 0.000 1.062 488 V CB -0.124 31.803 31.823 0.172 0.000 0.979 488 V HN -0.081 nan 8.190 nan 0.000 0.477 489 P HA 0.094 nan 4.420 nan 0.000 0.264 489 P C 0.924 178.305 177.300 0.134 0.000 1.193 489 P CA 1.239 64.412 63.100 0.121 0.000 0.763 489 P CB 0.855 32.603 31.700 0.080 0.000 0.810 490 G N 3.011 111.884 108.800 0.121 0.000 2.225 490 G HA2 -0.379 3.581 3.960 0.000 0.000 0.254 490 G HA3 -0.379 3.581 3.960 0.000 0.000 0.254 490 G C 0.597 175.559 174.900 0.104 0.000 0.988 490 G CA 0.246 45.401 45.100 0.092 0.000 0.625 490 G HN 0.481 nan 8.290 nan 0.000 0.527 491 F N 2.408 122.382 119.950 0.040 0.000 2.069 491 F HA 0.236 4.763 4.527 0.000 0.000 0.298 491 F C 1.698 177.499 175.800 0.001 0.000 1.113 491 F CA 2.032 60.051 58.000 0.033 0.000 1.214 491 F CB -0.095 38.948 39.000 0.071 0.000 0.978 491 F HN 0.146 nan 8.300 nan 0.000 0.474 492 S N 0.324 116.116 115.700 0.153 0.000 2.562 492 S HA 0.235 4.706 4.470 0.000 0.000 0.275 492 S C -0.030 174.562 174.600 -0.014 0.000 1.281 492 S CA -0.646 57.578 58.200 0.039 0.000 1.045 492 S CB 1.264 64.529 63.200 0.109 0.000 0.962 492 S HN 0.136 nan 8.310 nan 0.000 0.503 493 T N 3.799 118.324 114.554 -0.048 0.000 2.918 493 T HA 0.437 4.788 4.350 0.000 0.000 0.302 493 T C 1.046 175.750 174.700 0.006 0.000 1.045 493 T CA -0.318 61.762 62.100 -0.033 0.000 1.114 493 T CB 0.251 69.089 68.868 -0.049 0.000 0.965 493 T HN 0.819 nan 8.240 nan 0.000 0.540 504 G N 0.324 109.151 108.800 0.046 0.000 3.172 504 G HA2 0.195 4.155 3.960 0.000 0.000 0.686 504 G HA3 0.195 4.155 3.960 0.000 0.000 0.686 504 G C 0.592 175.510 174.900 0.031 0.000 1.009 504 G CA -0.117 44.999 45.100 0.026 0.000 0.787 504 G HN 1.666 nan 8.290 nan 0.000 0.559 505 V N 2.275 122.208 119.914 0.033 0.000 3.691 505 V HA 0.563 4.683 4.120 0.000 0.000 0.225 505 V C 2.226 178.322 176.094 0.003 0.000 0.773 505 V CA 2.052 64.385 62.300 0.054 0.000 1.024 505 V CB -0.842 31.018 31.823 0.062 0.000 1.029 505 V HN 1.999 nan 8.190 nan 0.000 0.382 506 G N -2.286 106.536 108.800 0.037 0.000 2.764 506 G HA2 0.110 4.071 3.960 0.000 0.000 0.218 506 G HA3 0.110 4.071 3.960 0.000 0.000 0.218 506 G C 1.246 176.131 174.900 -0.024 0.000 1.304 506 G CA 0.544 45.651 45.100 0.012 0.000 0.847 506 G HN 0.422 nan 8.290 nan 0.000 0.610 507 M N 1.596 121.234 119.600 0.062 0.000 2.213 507 M HA 0.021 4.501 4.480 0.000 0.000 0.263 507 M C 1.825 178.230 176.300 0.174 0.000 1.062 507 M CA 0.870 56.255 55.300 0.142 0.000 1.105 507 M CB -1.014 31.649 32.600 0.104 0.000 1.385 507 M HN 0.110 nan 8.290 nan 0.000 0.417 508 D N 0.168 120.631 120.400 0.105 0.000 2.097 508 D HA -0.085 4.555 4.640 0.000 0.000 0.197 508 D C 2.300 178.604 176.300 0.007 0.000 0.984 508 D CA 1.043 55.090 54.000 0.080 0.000 0.826 508 D CB -0.204 40.633 40.800 0.063 0.000 0.973 508 D HN 0.143 nan 8.370 nan 0.000 0.460 509 V N 0.432 120.311 119.914 -0.060 0.000 2.427 509 V HA -0.163 3.958 4.120 0.000 0.000 0.248 509 V C 2.549 178.582 176.094 -0.102 0.000 1.051 509 V CA 0.842 63.074 62.300 -0.114 0.000 1.048 509 V CB -0.258 31.417 31.823 -0.247 0.000 0.666 509 V HN 0.057 nan 8.190 nan 0.000 0.456 510 V N 0.006 119.866 119.914 -0.089 0.000 2.307 510 V HA -0.279 3.842 4.120 0.000 0.000 0.245 510 V C 2.415 178.489 176.094 -0.035 0.000 1.045 510 V CA 2.396 64.677 62.300 -0.031 0.000 1.024 510 V CB -0.587 31.257 31.823 0.036 0.000 0.651 510 V HN 0.549 nan 8.190 nan 0.000 0.449 511 K N 0.192 120.566 120.400 -0.042 0.000 2.057 511 K HA -0.178 4.142 4.320 0.000 0.000 0.206 511 K C 1.900 178.425 176.600 -0.125 0.000 1.050 511 K CA 1.948 58.142 56.287 -0.155 0.000 0.935 511 K CB -0.193 32.134 32.500 -0.289 0.000 0.715 511 K HN 0.583 nan 8.250 nan 0.000 0.439 512 N N -0.320 118.333 118.700 -0.078 0.000 2.142 512 N HA -0.134 4.607 4.740 0.000 0.000 0.186 512 N C 1.657 177.134 175.510 -0.055 0.000 1.023 512 N CA 1.129 54.142 53.050 -0.062 0.000 0.852 512 N CB 0.135 38.599 38.487 -0.037 0.000 0.998 512 N HN -0.063 nan 8.380 nan 0.000 0.424 513 V N 0.493 120.380 119.914 -0.046 0.000 2.358 513 V HA -0.162 3.958 4.120 0.000 0.000 0.246 513 V C 2.183 178.241 176.094 -0.060 0.000 1.047 513 V CA 1.221 63.501 62.300 -0.032 0.000 1.035 513 V CB -0.405 31.414 31.823 -0.007 0.000 0.658 513 V HN 0.145 nan 8.190 nan 0.000 0.452 514 V N 0.106 119.973 119.914 -0.078 0.000 2.343 514 V HA -0.245 3.875 4.120 0.000 0.000 0.247 514 V C 2.407 178.417 176.094 -0.139 0.000 1.051 514 V CA 2.024 64.254 62.300 -0.116 0.000 1.036 514 V CB -0.663 31.094 31.823 -0.110 0.000 0.654 514 V HN 0.633 nan 8.190 nan 0.000 0.451 515 E N 0.596 120.723 120.200 -0.122 0.000 2.274 515 E HA -0.132 4.219 4.350 0.000 0.000 0.194 515 E C 2.285 178.833 176.600 -0.087 0.000 0.996 515 E CA 1.299 57.631 56.400 -0.113 0.000 0.840 515 E CB -0.194 29.438 29.700 -0.114 0.000 0.772 515 E HN 0.754 nan 8.360 nan 0.000 0.491 516 S N 0.622 116.278 115.700 -0.072 0.000 2.481 516 S HA -0.022 4.448 4.470 0.000 0.000 0.231 516 S C 1.741 176.316 174.600 -0.043 0.000 0.996 516 S CA 0.420 58.596 58.200 -0.041 0.000 0.942 516 S CB -0.177 63.011 63.200 -0.020 0.000 0.768 516 S HN 0.184 nan 8.310 nan 0.000 0.520 517 L N 1.020 122.173 121.223 -0.117 0.000 2.700 517 L HA 0.331 4.672 4.340 0.000 0.000 0.234 517 L C 0.149 176.879 176.870 -0.234 0.000 1.156 517 L CA -0.292 54.414 54.840 -0.223 0.000 0.946 517 L CB -0.643 41.096 42.059 -0.534 0.000 1.216 517 L HN 0.180 nan 8.230 nan 0.000 0.493 518 N N 0.813 119.439 118.700 -0.123 0.000 2.747 518 N HA -0.137 4.603 4.740 0.000 0.000 0.249 518 N C 0.386 175.819 175.510 -0.127 0.000 1.107 518 N CA 0.938 53.935 53.050 -0.087 0.000 0.707 518 N CB -1.000 37.474 38.487 -0.021 0.000 1.054 518 N HN 0.551 nan 8.380 nan 0.000 0.555 519 G N -1.088 107.606 108.800 -0.177 0.000 2.613 519 G HA2 0.657 4.617 3.960 0.000 0.000 0.303 519 G HA3 0.657 4.617 3.960 0.000 0.000 0.303 519 G C -0.555 174.267 174.900 -0.129 0.000 1.312 519 G CA 0.231 45.229 45.100 -0.169 0.000 1.036 519 G HN 0.231 nan 8.290 nan 0.000 0.513 520 S N -1.565 114.067 115.700 -0.113 0.000 2.564 520 S HA 0.696 5.166 4.470 0.000 0.000 0.274 520 S C -1.309 173.229 174.600 -0.103 0.000 1.124 520 S CA -0.722 57.410 58.200 -0.113 0.000 0.869 520 S CB 1.457 64.607 63.200 -0.084 0.000 1.105 520 S HN 0.782 nan 8.310 nan 0.000 0.472 521 I N 2.829 123.317 120.570 -0.135 0.000 2.686 521 I HA 0.701 4.871 4.170 0.000 0.000 0.295 521 I C -0.980 175.121 176.117 -0.025 0.000 1.114 521 I CA -0.223 61.029 61.300 -0.080 0.000 1.038 521 I CB 2.085 40.026 38.000 -0.097 0.000 1.238 521 I HN 0.851 nan 8.210 nan 0.000 0.420 522 S N 6.941 122.683 115.700 0.070 0.000 2.599 522 S HA 0.755 5.226 4.470 0.000 0.000 0.287 522 S C -0.900 173.789 174.600 0.147 0.000 1.105 522 S CA -0.790 57.485 58.200 0.125 0.000 0.899 522 S CB 2.035 65.271 63.200 0.060 0.000 1.100 522 S HN 0.517 nan 8.310 nan 0.000 0.482 523 I N 0.815 121.466 120.570 0.135 0.000 2.689 523 I HA 0.620 4.791 4.170 0.000 0.000 0.299 523 I C -0.451 175.682 176.117 0.028 0.000 1.059 523 I CA -0.507 60.831 61.300 0.064 0.000 1.055 523 I CB 2.206 40.204 38.000 -0.004 0.000 1.243 523 I HN 0.833 nan 8.210 nan 0.000 0.425 524 E N 3.515 123.724 120.200 0.016 0.000 2.308 524 E HA 0.641 4.992 4.350 0.000 0.000 0.275 524 E C -1.725 174.877 176.600 0.003 0.000 0.890 524 E CA -0.376 56.030 56.400 0.009 0.000 0.754 524 E CB 2.216 31.926 29.700 0.015 0.000 1.207 524 E HN 0.553 nan 8.360 nan 0.000 0.426 525 S N 2.969 118.668 115.700 -0.001 0.000 2.537 525 S HA 0.436 4.906 4.470 0.000 0.000 0.271 525 S C -1.953 172.647 174.600 0.000 0.000 1.148 525 S CA -0.706 57.493 58.200 -0.001 0.000 0.868 525 S CB 1.481 64.677 63.200 -0.007 0.000 1.115 525 S HN 0.454 nan 8.310 nan 0.000 0.461 526 E N 2.292 122.493 120.200 0.003 0.000 2.263 526 E HA 0.251 4.601 4.350 0.000 0.000 0.268 526 E C -1.064 175.538 176.600 0.004 0.000 0.884 526 E CA -0.729 55.673 56.400 0.003 0.000 0.766 526 E CB 1.886 31.588 29.700 0.004 0.000 1.196 526 E HN 0.657 nan 8.360 nan 0.000 0.416 527 K N 2.391 122.792 120.400 0.003 0.000 2.504 527 K HA -0.145 4.175 4.320 0.000 0.000 0.278 527 K C -0.259 176.344 176.600 0.005 0.000 1.025 527 K CA 0.754 57.043 56.287 0.003 0.000 1.093 527 K CB 0.130 32.632 32.500 0.003 0.000 0.873 527 K HN 0.408 nan 8.250 nan 0.000 0.483 528 D N 0.778 121.181 120.400 0.006 0.000 3.006 528 D HA -0.267 4.373 4.640 0.000 0.000 0.208 528 D C 0.926 177.231 176.300 0.007 0.000 1.116 528 D CA 1.969 55.973 54.000 0.007 0.000 0.998 528 D CB -0.883 39.921 40.800 0.006 0.000 1.124 528 D HN 0.760 nan 8.370 nan 0.000 0.413 529 K N 0.597 121.001 120.400 0.007 0.000 2.287 529 K HA 0.527 4.848 4.320 0.000 0.000 0.199 529 K C 1.183 177.789 176.600 0.009 0.000 1.061 529 K CA 1.920 58.212 56.287 0.008 0.000 0.976 529 K CB 0.471 32.975 32.500 0.007 0.000 0.898 529 K HN 0.829 nan 8.250 nan 0.000 0.492 530 G N -1.844 106.962 108.800 0.010 0.000 2.346 530 G HA2 0.325 4.285 3.960 0.000 0.000 0.294 530 G HA3 0.325 4.285 3.960 0.000 0.000 0.294 530 G C -0.872 174.035 174.900 0.011 0.000 1.294 530 G CA -0.103 45.005 45.100 0.012 0.000 0.962 530 G HN 0.562 nan 8.290 nan 0.000 0.508 531 T N 0.291 114.854 114.554 0.014 0.000 2.912 531 T HA 0.664 5.014 4.350 0.000 0.000 0.299 531 T C -0.670 174.040 174.700 0.016 0.000 1.052 531 T CA -0.634 61.474 62.100 0.013 0.000 0.996 531 T CB 2.014 70.890 68.868 0.014 0.000 1.070 531 T HN 0.735 nan 8.240 nan 0.000 0.465 532 K N 2.601 123.011 120.400 0.017 0.000 2.545 532 K HA 0.638 4.958 4.320 0.000 0.000 0.252 532 K C -1.513 175.105 176.600 0.029 0.000 0.948 532 K CA -0.599 55.701 56.287 0.021 0.000 0.827 532 K CB 1.268 33.780 32.500 0.020 0.000 1.128 532 K HN 0.380 nan 8.250 nan 0.000 0.429 533 V N 3.291 123.225 119.914 0.034 0.000 2.427 533 V HA 0.380 4.500 4.120 0.000 0.000 0.286 533 V C -0.309 175.814 176.094 0.048 0.000 1.034 533 V CA -0.518 61.813 62.300 0.052 0.000 0.893 533 V CB 1.697 33.555 31.823 0.060 0.000 0.982 533 V HN 0.830 nan 8.190 nan 0.000 0.452 534 T N 6.219 120.805 114.554 0.053 0.000 2.807 534 T HA 0.668 5.018 4.350 0.000 0.000 0.279 534 T C -0.414 174.305 174.700 0.033 0.000 0.993 534 T CA -0.197 61.928 62.100 0.041 0.000 0.970 534 T CB 1.131 70.019 68.868 0.033 0.000 0.950 534 T HN 0.386 nan 8.240 nan 0.000 0.441 535 I N 3.094 123.680 120.570 0.027 0.000 2.406 535 I HA 0.460 4.630 4.170 0.000 0.000 0.290 535 I C 0.060 176.174 176.117 -0.004 0.000 0.999 535 I CA -0.857 60.447 61.300 0.006 0.000 1.124 535 I CB 1.847 39.857 38.000 0.016 0.000 1.289 535 I HN 0.317 nan 8.210 nan 0.000 0.441 536 R N 6.660 127.142 120.500 -0.029 0.000 2.343 536 R HA 0.684 5.024 4.340 0.000 0.000 0.320 536 R C -1.217 175.046 176.300 -0.061 0.000 0.956 536 R CA -0.583 55.500 56.100 -0.028 0.000 0.836 536 R CB 1.659 31.946 30.300 -0.022 0.000 1.151 536 R HN 0.495 nan 8.270 nan 0.000 0.450 537 L N 4.783 125.977 121.223 -0.048 0.000 2.334 537 L HA 0.597 4.938 4.340 0.000 0.000 0.276 537 L C -2.040 174.847 176.870 0.029 0.000 1.014 537 L CA -2.355 52.425 54.840 -0.100 0.000 0.815 537 L CB 2.116 44.099 42.059 -0.127 0.000 1.268 537 L HN 0.372 nan 8.230 nan 0.000 0.428 538 P HA 0.076 nan 4.420 nan 0.000 0.276 538 P C -1.042 176.413 177.300 0.258 0.000 1.244 538 P CA -0.522 62.669 63.100 0.152 0.000 0.801 538 P CB 1.451 33.230 31.700 0.131 0.000 1.006 539 L N 2.628 123.947 121.223 0.160 0.000 2.395 539 L HA 0.283 4.623 4.340 0.000 0.000 0.269 539 L C 0.602 177.527 176.870 0.092 0.000 1.133 539 L CA 0.463 55.379 54.840 0.128 0.000 0.812 539 L CB 0.974 43.087 42.059 0.090 0.000 1.125 539 L HN 0.619 nan 8.230 nan 0.000 0.452 540 T N 0.000 114.571 114.554 0.028 0.000 3.816 540 T HA 0.000 4.350 4.350 0.000 0.000 0.228 540 T CA 0.000 62.084 62.100 -0.027 0.000 1.349 540 T CB 0.000 68.790 68.868 -0.131 0.000 0.612 540 T HN 0.000 nan 8.240 nan 0.000 0.658