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 1suv_1_E DATA FIRST_RESID 332 DATA SEQUENCE PDPLQDEcKA VKWcALGHHE RLKcDEWSVT SGGLIEcESA ETPEDcIAKI DATA SEQUENCE MNGEADAMSL DGGYVYIAGQ cGLVPVLAEN YESTDcKKAP EEGYLSVAVV DATA SEQUENCE KKSNPDINWN NLEGKKScHT AVDRTAGWNI PMGLLYNRIN HcRFDEFFRQ DATA SEQUENCE GcAPGSQKNS SLcELcVGPS VcAPNNREGY YGYTGAFRcL VEKGDVAFVK DATA SEQUENCE SQTVLQNTGG RNSEPWAKDL KEEDFELLcL DGTRKPVSEA HNcHLAKAPN DATA SEQUENCE HAVVSRKDKA AcVKQKLLDL QVEFGNTVAD cSSKFcMFHS KTKDLLFRDD DATA SEQUENCE TKcLVDLRGK NTYEKYLGAD YIKAVSNLRK cSTSRLLEAc TFHKH 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 332 P HA 0.000 nan 4.420 nan 0.000 0.216 332 P C 0.000 177.298 177.300 -0.003 0.000 1.155 332 P CA 0.000 63.098 63.100 -0.004 0.000 0.800 332 P CB 0.000 31.698 31.700 -0.004 0.000 0.726 333 D N 1.040 121.438 120.400 -0.003 0.000 2.341 333 D HA 0.052 4.689 4.640 -0.004 0.000 0.235 333 D C -2.149 174.150 176.300 -0.002 0.000 1.265 333 D CA -0.936 53.062 54.000 -0.002 0.000 0.888 333 D CB -0.776 40.023 40.800 -0.002 0.000 1.192 333 D HN 0.058 nan 8.370 nan 0.000 0.462 334 P HA -0.024 nan 4.420 nan 0.000 0.212 334 P C -0.677 176.623 177.300 -0.001 0.000 0.974 334 P CA 0.627 63.727 63.100 -0.001 0.000 1.226 334 P CB -0.112 31.587 31.700 -0.000 0.000 1.258 335 L N 3.086 124.308 121.223 -0.001 0.000 2.299 335 L HA 0.585 4.923 4.340 -0.004 0.000 0.268 335 L C 0.254 177.124 176.870 -0.000 0.000 1.012 335 L CA -0.607 54.232 54.840 -0.001 0.000 0.816 335 L CB 1.632 43.689 42.059 -0.002 0.000 1.355 335 L HN 0.102 nan 8.230 nan 0.000 0.457 336 Q N -0.254 119.546 119.800 -0.001 0.000 2.378 336 Q HA 0.462 4.799 4.340 -0.004 0.000 0.262 336 Q C -1.336 174.664 176.000 -0.000 0.000 0.978 336 Q CA 0.232 56.035 55.803 0.000 0.000 0.918 336 Q CB 2.193 30.932 28.738 0.001 0.000 1.415 336 Q HN 0.706 nan 8.270 nan 0.000 0.409 337 D N 0.995 121.396 120.400 0.000 0.000 4.260 337 D HA -0.077 4.561 4.640 -0.004 0.000 0.245 337 D C 0.103 176.402 176.300 -0.003 0.000 1.060 337 D CA 0.855 54.855 54.000 0.000 0.000 1.146 337 D CB -1.582 39.219 40.800 0.000 0.000 0.837 337 D HN 0.675 nan 8.370 nan 0.000 0.390 338 E N -1.246 118.952 120.200 -0.003 0.000 2.476 338 E HA 0.372 4.720 4.350 -0.004 0.000 0.199 338 E C 1.383 177.979 176.600 -0.006 0.000 1.021 338 E CA 0.395 56.791 56.400 -0.006 0.000 0.907 338 E CB 0.819 30.515 29.700 -0.006 0.000 0.974 338 E HN 0.785 nan 8.360 nan 0.000 0.489 339 c N 2.215 120.814 118.600 -0.002 0.000 3.305 339 c HA 0.250 4.817 4.570 -0.004 0.000 0.566 339 c C 1.300 175.386 174.090 -0.006 0.000 1.178 339 c CA -0.205 56.124 56.329 -0.001 0.000 1.317 339 c CB -1.698 40.817 42.510 0.007 0.000 1.634 339 c HN 0.406 nan 8.230 nan 0.000 0.643 340 K N 1.120 121.512 120.400 -0.013 0.000 2.044 340 K HA 0.220 4.537 4.320 -0.004 0.000 0.204 340 K C 0.738 177.320 176.600 -0.030 0.000 1.045 340 K CA 1.072 57.347 56.287 -0.019 0.000 0.951 340 K CB 0.149 32.636 32.500 -0.021 0.000 0.738 340 K HN 0.554 nan 8.250 nan 0.000 0.443 341 A N 0.367 123.165 122.820 -0.037 0.000 2.549 341 A HA 0.508 4.826 4.320 -0.004 0.000 0.297 341 A C -1.381 176.174 177.584 -0.049 0.000 1.061 341 A CA -0.672 51.331 52.037 -0.058 0.000 0.690 341 A CB 1.904 20.862 19.000 -0.071 0.000 1.287 341 A HN -0.057 nan 8.150 nan 0.000 0.402 342 V N 1.919 121.797 119.914 -0.060 0.000 2.394 342 V HA 0.377 4.494 4.120 -0.004 0.000 0.282 342 V C 0.200 176.283 176.094 -0.019 0.000 1.031 342 V CA -0.444 61.844 62.300 -0.019 0.000 0.881 342 V CB 1.361 33.208 31.823 0.040 0.000 0.982 342 V HN 0.871 nan 8.190 nan 0.000 0.451 343 K N 5.591 125.986 120.400 -0.008 0.000 2.248 343 K HA 0.200 4.517 4.320 -0.004 0.000 0.281 343 K C -0.710 175.911 176.600 0.035 0.000 1.054 343 K CA -0.338 55.950 56.287 0.002 0.000 0.903 343 K CB 0.542 33.026 32.500 -0.027 0.000 1.077 343 K HN 0.697 nan 8.250 nan 0.000 0.474 344 W N 6.181 127.415 121.300 -0.109 0.000 2.417 344 W HA 0.350 5.008 4.660 -0.005 0.000 0.317 344 W C -0.864 175.631 176.519 -0.040 0.000 1.121 344 W CA -1.091 56.215 57.345 -0.064 0.000 1.208 344 W CB 1.396 30.818 29.460 -0.063 0.000 1.253 344 W HN 0.511 nan 8.180 nan 0.000 0.533 345 c N 5.819 124.253 118.600 -0.278 0.000 2.285 345 c HA 0.752 5.319 4.570 -0.004 0.000 0.335 345 c C 0.231 174.348 174.090 0.045 0.000 1.267 345 c CA -0.176 56.093 56.329 -0.100 0.000 1.762 345 c CB -0.830 41.574 42.510 -0.176 0.000 2.365 345 c HN 0.586 nan 8.230 nan 0.000 0.527 346 A N 6.821 129.715 122.820 0.123 0.000 2.342 346 A HA 0.754 5.071 4.320 -0.004 0.000 0.323 346 A C -0.538 177.090 177.584 0.073 0.000 1.125 346 A CA -0.532 51.602 52.037 0.161 0.000 0.785 346 A CB 0.634 19.741 19.000 0.179 0.000 1.221 346 A HN 0.913 nan 8.150 nan 0.000 0.463 347 L N 1.991 123.258 121.223 0.074 0.000 2.466 347 L HA 0.526 4.863 4.340 -0.004 0.000 0.257 347 L C 1.502 178.398 176.870 0.043 0.000 1.189 347 L CA 0.208 55.067 54.840 0.031 0.000 0.813 347 L CB 0.025 42.096 42.059 0.020 0.000 1.118 347 L HN 1.162 nan 8.230 nan 0.000 0.471 348 G N -0.242 108.569 108.800 0.019 0.000 2.611 348 G HA2 -0.340 3.617 3.960 -0.004 0.000 0.588 348 G HA3 -0.340 3.617 3.960 -0.004 0.000 0.588 348 G C 0.791 175.717 174.900 0.043 0.000 1.333 348 G CA 0.690 45.815 45.100 0.041 0.000 0.915 348 G HN 0.967 nan 8.290 nan 0.000 0.543 349 H N -0.098 118.925 119.070 -0.079 0.000 2.293 349 H HA -0.108 4.445 4.556 -0.005 0.000 0.300 349 H C 2.425 177.674 175.328 -0.132 0.000 1.082 349 H CA 2.325 58.273 56.048 -0.166 0.000 1.308 349 H CB -0.116 29.453 29.762 -0.322 0.000 1.375 349 H HN 0.676 nan 8.280 nan 0.000 0.495 350 H N 0.814 119.929 119.070 0.076 0.000 2.290 350 H HA -0.099 4.454 4.556 -0.004 0.000 0.298 350 H C 2.226 177.568 175.328 0.025 0.000 1.087 350 H CA 1.262 57.346 56.048 0.060 0.000 1.291 350 H CB -0.219 29.617 29.762 0.124 0.000 1.369 350 H HN 0.540 nan 8.280 nan 0.000 0.492 351 E N 0.402 120.715 120.200 0.188 0.000 2.209 351 E HA -0.163 4.184 4.350 -0.004 0.000 0.196 351 E C 2.406 179.062 176.600 0.093 0.000 0.993 351 E CA 0.226 56.716 56.400 0.149 0.000 0.819 351 E CB 0.085 29.882 29.700 0.161 0.000 0.745 351 E HN 0.132 nan 8.360 nan 0.000 0.477 352 R N 1.257 121.759 120.500 0.003 0.000 2.062 352 R HA -0.058 4.279 4.340 -0.004 0.000 0.231 352 R C 2.364 178.629 176.300 -0.058 0.000 1.136 352 R CA 0.952 57.026 56.100 -0.042 0.000 0.948 352 R CB -0.896 29.331 30.300 -0.122 0.000 0.845 352 R HN 0.210 nan 8.270 nan 0.000 0.430 353 L N 0.808 121.945 121.223 -0.144 0.000 1.990 353 L HA -0.237 4.100 4.340 -0.004 0.000 0.213 353 L C 2.705 179.606 176.870 0.052 0.000 1.072 353 L CA 2.026 56.822 54.840 -0.072 0.000 0.755 353 L CB -0.568 41.452 42.059 -0.065 0.000 0.889 353 L HN 0.237 nan 8.230 nan 0.000 0.432 354 K N -0.477 119.987 120.400 0.107 0.000 2.063 354 K HA -0.254 4.063 4.320 -0.004 0.000 0.208 354 K C 2.370 179.092 176.600 0.203 0.000 1.048 354 K CA 1.908 58.312 56.287 0.195 0.000 0.928 354 K CB -0.291 32.325 32.500 0.193 0.000 0.713 354 K HN 0.405 nan 8.250 nan 0.000 0.442 355 c N 1.486 120.175 118.600 0.149 0.000 2.432 355 c HA -0.120 4.448 4.570 -0.004 0.000 0.277 355 c C 2.084 176.202 174.090 0.047 0.000 1.249 355 c CA 1.283 57.697 56.329 0.143 0.000 1.725 355 c CB -0.914 41.670 42.510 0.123 0.000 2.028 355 c HN 0.560 nan 8.230 nan 0.000 0.477 356 D N 0.281 120.691 120.400 0.016 0.000 2.116 356 D HA -0.202 4.435 4.640 -0.004 0.000 0.193 356 D C 2.023 178.295 176.300 -0.046 0.000 0.998 356 D CA 1.971 55.956 54.000 -0.025 0.000 0.836 356 D CB -0.736 40.053 40.800 -0.019 0.000 0.951 356 D HN 0.793 nan 8.370 nan 0.000 0.449 357 E N -0.516 119.681 120.200 -0.005 0.000 2.085 357 E HA -0.212 4.135 4.350 -0.004 0.000 0.194 357 E C 1.950 178.372 176.600 -0.296 0.000 0.994 357 E CA 1.106 57.483 56.400 -0.038 0.000 0.801 357 E CB -0.241 29.543 29.700 0.141 0.000 0.743 357 E HN 0.307 nan 8.360 nan 0.000 0.453 358 W N 0.952 121.842 121.300 -0.684 0.000 2.425 358 W HA 0.034 4.692 4.660 -0.004 0.000 0.277 358 W C 2.333 178.476 176.519 -0.627 0.000 1.231 358 W CA 1.189 57.879 57.345 -1.092 0.000 1.248 358 W CB -0.716 28.268 29.460 -0.794 0.000 1.117 358 W HN 0.083 nan 8.180 nan 0.000 0.568 359 S N -0.304 115.220 115.700 -0.294 0.000 2.336 359 S HA -0.175 4.293 4.470 -0.004 0.000 0.214 359 S C 2.012 176.475 174.600 -0.228 0.000 1.032 359 S CA 2.060 60.079 58.200 -0.302 0.000 1.001 359 S CB -0.909 62.175 63.200 -0.195 0.000 0.953 359 S HN -0.035 nan 8.310 nan 0.000 0.430 360 V N 1.765 121.588 119.914 -0.151 0.000 2.226 360 V HA -0.300 3.817 4.120 -0.004 0.000 0.254 360 V C 2.545 178.582 176.094 -0.095 0.000 1.065 360 V CA 2.633 64.875 62.300 -0.097 0.000 1.039 360 V CB -1.672 30.119 31.823 -0.054 0.000 0.653 360 V HN 0.609 nan 8.190 nan 0.000 0.450 361 T N 0.392 114.879 114.554 -0.113 0.000 2.822 361 T HA -0.178 4.169 4.350 -0.004 0.000 0.270 361 T C 1.814 176.495 174.700 -0.032 0.000 1.064 361 T CA 1.727 63.803 62.100 -0.040 0.000 1.131 361 T CB -0.384 68.457 68.868 -0.046 0.000 0.858 361 T HN 0.743 nan 8.240 nan 0.000 0.483 362 S N 0.361 115.954 115.700 -0.177 0.000 2.496 362 S HA 0.354 4.821 4.470 -0.004 0.000 0.224 362 S C 1.665 176.222 174.600 -0.073 0.000 0.996 362 S CA 0.247 58.357 58.200 -0.150 0.000 0.927 362 S CB -0.218 62.782 63.200 -0.333 0.000 0.774 362 S HN 0.775 nan 8.310 nan 0.000 0.524 363 G N 1.115 109.868 108.800 -0.077 0.000 2.291 363 G HA2 0.196 4.153 3.960 -0.004 0.000 0.271 363 G HA3 0.196 4.153 3.960 -0.004 0.000 0.271 363 G C 0.821 175.674 174.900 -0.079 0.000 1.099 363 G CA 0.039 45.108 45.100 -0.052 0.000 0.919 363 G HN 1.612 nan 8.290 nan 0.000 0.496 364 G N -1.570 107.158 108.800 -0.120 0.000 2.203 364 G HA2 -0.268 3.689 3.960 -0.004 0.000 0.263 364 G HA3 -0.268 3.689 3.960 -0.004 0.000 0.263 364 G C 1.215 176.027 174.900 -0.146 0.000 1.012 364 G CA 1.012 46.033 45.100 -0.130 0.000 0.749 364 G HN 1.422 nan 8.290 nan 0.000 0.512 365 L N -0.777 120.341 121.223 -0.176 0.000 2.291 365 L HA 0.262 4.599 4.340 -0.004 0.000 0.214 365 L C 1.210 177.927 176.870 -0.254 0.000 1.120 365 L CA 0.663 55.400 54.840 -0.171 0.000 0.799 365 L CB -0.002 41.971 42.059 -0.143 0.000 0.925 365 L HN 0.245 nan 8.230 nan 0.000 0.446 366 I N -0.081 120.253 120.570 -0.393 0.000 2.436 366 I HA 0.280 4.448 4.170 -0.004 0.000 0.289 366 I C -0.272 175.644 176.117 -0.335 0.000 1.010 366 I CA -0.244 60.755 61.300 -0.502 0.000 1.098 366 I CB 1.768 39.089 38.000 -1.132 0.000 1.266 366 I HN 0.040 nan 8.210 nan 0.000 0.434 367 E N 4.005 124.089 120.200 -0.194 0.000 2.207 367 E HA 0.499 4.846 4.350 -0.004 0.000 0.270 367 E C -1.344 175.231 176.600 -0.043 0.000 0.927 367 E CA -0.476 55.857 56.400 -0.111 0.000 0.799 367 E CB 2.186 31.841 29.700 -0.074 0.000 1.172 367 E HN 0.531 nan 8.360 nan 0.000 0.404 368 c N 2.646 121.231 118.600 -0.025 0.000 2.298 368 c HA 0.522 5.089 4.570 -0.004 0.000 0.323 368 c C -0.114 173.989 174.090 0.022 0.000 1.284 368 c CA -0.720 55.628 56.329 0.032 0.000 1.577 368 c CB 0.416 42.936 42.510 0.016 0.000 2.249 368 c HN 0.714 nan 8.230 nan 0.000 0.497 369 E N 1.719 121.941 120.200 0.036 0.000 2.244 369 E HA 0.746 5.093 4.350 -0.004 0.000 0.266 369 E C -0.570 176.039 176.600 0.016 0.000 0.914 369 E CA -0.040 56.364 56.400 0.007 0.000 0.794 369 E CB 1.614 31.304 29.700 -0.017 0.000 1.210 369 E HN 0.792 nan 8.360 nan 0.000 0.414 370 S N 0.786 116.486 115.700 0.000 0.000 2.599 370 S HA 0.999 5.467 4.470 -0.004 0.000 0.287 370 S C -0.854 173.736 174.600 -0.017 0.000 1.105 370 S CA -0.565 57.636 58.200 0.001 0.000 0.899 370 S CB 1.802 65.004 63.200 0.003 0.000 1.100 370 S HN 0.705 nan 8.310 nan 0.000 0.482 371 A N 0.503 123.310 122.820 -0.021 0.000 2.602 371 A HA 0.801 5.118 4.320 -0.004 0.000 0.290 371 A C -0.376 177.184 177.584 -0.040 0.000 1.114 371 A CA -0.551 51.464 52.037 -0.037 0.000 0.683 371 A CB 0.960 19.927 19.000 -0.055 0.000 1.281 371 A HN 0.639 nan 8.150 nan 0.000 0.416 372 E N 0.004 120.173 120.200 -0.052 0.000 2.452 372 E HA 0.173 4.521 4.350 -0.004 0.000 0.197 372 E C 0.479 177.025 176.600 -0.089 0.000 1.022 372 E CA 1.323 57.687 56.400 -0.060 0.000 0.890 372 E CB 0.560 30.228 29.700 -0.053 0.000 0.918 372 E HN 0.848 nan 8.360 nan 0.000 0.496 373 T N -4.133 110.362 114.554 -0.100 0.000 2.883 373 T HA 0.410 4.757 4.350 -0.004 0.000 0.301 373 T C -2.402 172.198 174.700 -0.168 0.000 1.158 373 T CA -1.999 60.021 62.100 -0.134 0.000 1.007 373 T CB 2.222 71.016 68.868 -0.123 0.000 1.186 373 T HN -0.360 nan 8.240 nan 0.000 0.499 374 P HA -0.030 nan 4.420 nan 0.000 0.215 374 P C 1.345 178.462 177.300 -0.305 0.000 1.157 374 P CA 1.135 64.008 63.100 -0.379 0.000 0.868 374 P CB 0.118 31.301 31.700 -0.862 0.000 0.788 375 E N -0.538 119.505 120.200 -0.261 0.000 2.118 375 E HA -0.200 4.147 4.350 -0.004 0.000 0.195 375 E C 1.576 178.100 176.600 -0.127 0.000 0.992 375 E CA 1.222 57.522 56.400 -0.167 0.000 0.804 375 E CB -0.459 29.171 29.700 -0.117 0.000 0.741 375 E HN 0.270 nan 8.360 nan 0.000 0.458 376 D N -0.101 120.227 120.400 -0.119 0.000 2.178 376 D HA -0.112 4.525 4.640 -0.004 0.000 0.202 376 D C 1.864 178.104 176.300 -0.100 0.000 0.974 376 D CA 0.610 54.553 54.000 -0.094 0.000 0.841 376 D CB -0.416 40.335 40.800 -0.081 0.000 0.953 376 D HN 0.190 nan 8.370 nan 0.000 0.478 377 c N 0.250 118.777 118.600 -0.121 0.000 2.440 377 c HA -0.010 4.557 4.570 -0.004 0.000 0.278 377 c C 2.777 176.790 174.090 -0.128 0.000 1.295 377 c CA 0.023 56.279 56.329 -0.122 0.000 1.738 377 c CB -0.880 41.551 42.510 -0.132 0.000 1.987 377 c HN 0.320 nan 8.230 nan 0.000 0.492 378 I N 0.950 121.440 120.570 -0.133 0.000 2.315 378 I HA -0.180 3.987 4.170 -0.004 0.000 0.248 378 I C 2.663 178.725 176.117 -0.092 0.000 1.117 378 I CA 1.449 62.679 61.300 -0.117 0.000 1.404 378 I CB -0.398 37.535 38.000 -0.111 0.000 1.071 378 I HN 0.287 nan 8.210 nan 0.000 0.419 379 A N 0.793 123.562 122.820 -0.084 0.000 1.873 379 A HA -0.203 4.114 4.320 -0.004 0.000 0.215 379 A C 2.311 179.858 177.584 -0.063 0.000 1.186 379 A CA 1.454 53.452 52.037 -0.065 0.000 0.616 379 A CB -0.416 18.548 19.000 -0.059 0.000 0.823 379 A HN 0.277 nan 8.150 nan 0.000 0.442 380 K N -0.490 119.867 120.400 -0.071 0.000 2.103 380 K HA -0.123 4.194 4.320 -0.004 0.000 0.207 380 K C 1.766 178.323 176.600 -0.072 0.000 1.048 380 K CA 1.657 57.903 56.287 -0.067 0.000 0.930 380 K CB -0.398 32.059 32.500 -0.072 0.000 0.716 380 K HN 0.569 nan 8.250 nan 0.000 0.444 381 I N 0.565 121.081 120.570 -0.090 0.000 2.353 381 I HA -0.219 3.948 4.170 -0.004 0.000 0.248 381 I C 2.438 178.513 176.117 -0.070 0.000 1.119 381 I CA 0.867 62.110 61.300 -0.095 0.000 1.417 381 I CB -0.131 37.793 38.000 -0.127 0.000 1.078 381 I HN 0.161 nan 8.210 nan 0.000 0.421 382 M N 0.685 120.248 119.600 -0.062 0.000 2.108 382 M HA -0.205 4.272 4.480 -0.004 0.000 0.261 382 M C 1.557 177.838 176.300 -0.032 0.000 1.066 382 M CA 1.584 56.858 55.300 -0.044 0.000 1.107 382 M CB -0.366 32.212 32.600 -0.037 0.000 1.356 382 M HN 0.340 nan 8.290 nan 0.000 0.406 383 N N -0.259 118.420 118.700 -0.034 0.000 2.321 383 N HA 0.057 4.794 4.740 -0.004 0.000 0.242 383 N C 0.700 176.191 175.510 -0.031 0.000 1.141 383 N CA 0.791 53.825 53.050 -0.027 0.000 0.864 383 N CB 0.275 38.749 38.487 -0.022 0.000 1.100 383 N HN 0.414 nan 8.380 nan 0.000 0.510 384 G N 1.272 110.049 108.800 -0.039 0.000 2.200 384 G HA2 -0.342 3.616 3.960 -0.004 0.000 0.267 384 G HA3 -0.342 3.616 3.960 -0.004 0.000 0.267 384 G C 0.690 175.565 174.900 -0.041 0.000 0.993 384 G CA 0.821 45.898 45.100 -0.040 0.000 0.701 384 G HN 0.582 nan 8.290 nan 0.000 0.524 385 E N -0.251 119.923 120.200 -0.043 0.000 2.268 385 E HA 0.305 4.652 4.350 -0.004 0.000 0.195 385 E C 1.497 178.067 176.600 -0.051 0.000 0.995 385 E CA 0.897 57.272 56.400 -0.043 0.000 0.836 385 E CB 0.046 29.721 29.700 -0.042 0.000 0.763 385 E HN 0.885 nan 8.360 nan 0.000 0.491 386 A N -0.096 122.684 122.820 -0.067 0.000 2.552 386 A HA 0.354 4.671 4.320 -0.004 0.000 0.288 386 A C -0.687 176.836 177.584 -0.101 0.000 1.193 386 A CA -0.742 51.245 52.037 -0.084 0.000 0.713 386 A CB 1.260 20.195 19.000 -0.107 0.000 1.305 386 A HN -0.089 nan 8.150 nan 0.000 0.424 387 D N -0.720 119.605 120.400 -0.125 0.000 2.482 387 D HA 0.441 5.079 4.640 -0.004 0.000 0.251 387 D C 0.401 176.579 176.300 -0.202 0.000 1.073 387 D CA 1.379 55.304 54.000 -0.125 0.000 0.892 387 D CB 1.095 41.849 40.800 -0.077 0.000 1.202 387 D HN 0.856 nan 8.370 nan 0.000 0.496 388 A N 0.875 123.476 122.820 -0.365 0.000 2.604 388 A HA 0.723 5.041 4.320 -0.004 0.000 0.295 388 A C -1.216 175.607 177.584 -1.268 0.000 1.067 388 A CA -0.706 50.959 52.037 -0.621 0.000 0.683 388 A CB 1.745 20.450 19.000 -0.492 0.000 1.281 388 A HN 0.099 nan 8.150 nan 0.000 0.407 389 M N -0.261 118.705 119.600 -1.057 0.000 2.732 389 M HA 0.729 5.206 4.480 -0.004 0.000 0.272 389 M C -0.935 175.186 176.300 -0.298 0.000 1.203 389 M CA -0.450 54.286 55.300 -0.940 0.000 0.841 389 M CB 1.632 33.933 32.600 -0.497 0.000 1.685 389 M HN 0.732 nan 8.290 nan 0.000 0.492 390 S N 1.060 116.781 115.700 0.035 0.000 2.565 390 S HA 0.907 5.374 4.470 -0.004 0.000 0.290 390 S C -1.124 173.578 174.600 0.170 0.000 1.150 390 S CA -0.627 57.673 58.200 0.167 0.000 1.058 390 S CB 0.854 64.199 63.200 0.242 0.000 1.032 390 S HN 0.635 nan 8.310 nan 0.000 0.510 391 L N 2.496 123.840 121.223 0.201 0.000 2.434 391 L HA 0.423 4.761 4.340 -0.004 0.000 0.260 391 L C -0.835 176.040 176.870 0.008 0.000 0.983 391 L CA -1.045 53.901 54.840 0.177 0.000 0.820 391 L CB 2.242 44.409 42.059 0.180 0.000 1.361 391 L HN 0.640 nan 8.230 nan 0.000 0.410 392 D N 0.867 121.094 120.400 -0.287 0.000 2.382 392 D HA 0.153 4.790 4.640 -0.004 0.000 0.240 392 D C 1.331 177.544 176.300 -0.145 0.000 1.146 392 D CA 0.719 54.231 54.000 -0.813 0.000 0.897 392 D CB 1.794 42.145 40.800 -0.748 0.000 1.197 392 D HN 0.601 nan 8.370 nan 0.000 0.432 393 G N 2.149 110.947 108.800 -0.004 0.000 2.547 393 G HA2 -0.290 3.667 3.960 -0.004 0.000 0.221 393 G HA3 -0.290 3.667 3.960 -0.004 0.000 0.221 393 G C 1.393 176.444 174.900 0.253 0.000 1.140 393 G CA 0.941 46.123 45.100 0.136 0.000 0.760 393 G HN 0.646 nan 8.290 nan 0.000 0.583 394 G N -0.442 108.439 108.800 0.136 0.000 2.422 394 G HA2 -0.168 3.790 3.960 -0.004 0.000 0.218 394 G HA3 -0.168 3.790 3.960 -0.004 0.000 0.218 394 G C 1.587 176.589 174.900 0.170 0.000 1.146 394 G CA 0.963 46.150 45.100 0.144 0.000 0.769 394 G HN 0.438 nan 8.290 nan 0.000 0.547 395 Y N 0.134 120.514 120.300 0.132 0.000 2.475 395 Y HA 0.142 4.690 4.550 -0.004 0.000 0.289 395 Y C 2.784 178.740 175.900 0.094 0.000 1.121 395 Y CA -0.653 57.499 58.100 0.087 0.000 1.257 395 Y CB -0.408 38.072 38.460 0.034 0.000 1.026 395 Y HN 0.047 nan 8.280 nan 0.000 0.555 396 V N -0.903 119.184 119.914 0.288 0.000 2.515 396 V HA -0.296 3.821 4.120 -0.004 0.000 0.250 396 V C 2.051 178.266 176.094 0.202 0.000 1.058 396 V CA 1.642 64.086 62.300 0.239 0.000 1.064 396 V CB -0.772 31.241 31.823 0.317 0.000 0.675 396 V HN 0.407 nan 8.190 nan 0.000 0.461 397 Y N 0.653 121.039 120.300 0.143 0.000 2.114 397 Y HA -0.222 4.325 4.550 -0.004 0.000 0.284 397 Y C 2.225 178.046 175.900 -0.131 0.000 1.143 397 Y CA 1.844 59.967 58.100 0.038 0.000 1.135 397 Y CB -0.194 38.334 38.460 0.113 0.000 0.980 397 Y HN 0.184 nan 8.280 nan 0.000 0.499 398 I N 0.167 120.799 120.570 0.102 0.000 2.208 398 I HA -0.352 3.815 4.170 -0.004 0.000 0.245 398 I C 2.668 178.692 176.117 -0.154 0.000 1.097 398 I CA 1.338 62.621 61.300 -0.028 0.000 1.363 398 I CB -0.766 37.300 38.000 0.111 0.000 1.051 398 I HN 0.343 nan 8.210 nan 0.000 0.413 399 A N 0.746 123.510 122.820 -0.094 0.000 1.940 399 A HA -0.153 4.164 4.320 -0.004 0.000 0.219 399 A C 2.413 179.859 177.584 -0.229 0.000 1.176 399 A CA 2.002 53.969 52.037 -0.116 0.000 0.631 399 A CB -1.378 17.594 19.000 -0.047 0.000 0.814 399 A HN 0.487 nan 8.150 nan 0.000 0.446 400 G N -1.543 106.988 108.800 -0.448 0.000 2.403 400 G HA2 -0.133 3.824 3.960 -0.004 0.000 0.216 400 G HA3 -0.133 3.824 3.960 -0.004 0.000 0.216 400 G C 1.522 175.998 174.900 -0.707 0.000 1.154 400 G CA 0.701 45.358 45.100 -0.739 0.000 0.784 400 G HN 0.479 nan 8.290 nan 0.000 0.538 401 Q N -0.241 119.121 119.800 -0.728 0.000 2.224 401 Q HA -0.053 4.285 4.340 -0.004 0.000 0.203 401 Q C 2.109 177.989 176.000 -0.200 0.000 0.970 401 Q CA 0.713 56.266 55.803 -0.417 0.000 0.865 401 Q CB -0.294 28.203 28.738 -0.401 0.000 0.922 401 Q HN 0.491 nan 8.270 nan 0.000 0.445 402 c N 0.130 118.618 118.600 -0.186 0.000 2.524 402 c HA 0.290 4.857 4.570 -0.004 0.000 0.301 402 c C 1.568 175.615 174.090 -0.071 0.000 1.296 402 c CA 0.312 56.586 56.329 -0.092 0.000 1.683 402 c CB -0.964 41.497 42.510 -0.081 0.000 1.764 402 c HN 0.734 nan 8.230 nan 0.000 0.597 403 G N 0.717 109.467 108.800 -0.084 0.000 2.179 403 G HA2 -0.228 3.730 3.960 -0.004 0.000 0.260 403 G HA3 -0.228 3.730 3.960 -0.004 0.000 0.260 403 G C 0.137 175.017 174.900 -0.034 0.000 0.977 403 G CA 0.113 45.186 45.100 -0.044 0.000 0.641 403 G HN 0.531 nan 8.290 nan 0.000 0.533 404 L N 0.352 121.544 121.223 -0.053 0.000 2.468 404 L HA 0.702 5.039 4.340 -0.004 0.000 0.254 404 L C 1.078 177.949 176.870 0.002 0.000 1.171 404 L CA -0.704 54.116 54.840 -0.034 0.000 0.809 404 L CB 1.087 43.115 42.059 -0.052 0.000 1.155 404 L HN 0.327 nan 8.230 nan 0.000 0.473 405 V N -1.699 118.222 119.914 0.012 0.000 2.914 405 V HA 0.648 4.766 4.120 -0.004 0.000 0.314 405 V C -2.655 173.452 176.094 0.023 0.000 1.084 405 V CA -2.254 60.073 62.300 0.046 0.000 0.963 405 V CB 1.649 33.496 31.823 0.040 0.000 1.025 405 V HN 0.551 nan 8.190 nan 0.000 0.432 406 P HA 0.326 nan 4.420 nan 0.000 0.278 406 P C 0.087 177.359 177.300 -0.046 0.000 1.238 406 P CA -0.048 63.021 63.100 -0.050 0.000 0.794 406 P CB 2.456 34.067 31.700 -0.148 0.000 0.955 407 V N 3.443 123.331 119.914 -0.043 0.000 2.950 407 V HA 0.308 4.425 4.120 -0.004 0.000 0.231 407 V C 0.195 176.289 176.094 0.001 0.000 1.205 407 V CA 0.654 62.953 62.300 -0.002 0.000 1.239 407 V CB 0.014 31.859 31.823 0.036 0.000 1.050 407 V HN 0.296 nan 8.190 nan 0.000 0.498 408 L N 1.040 122.275 121.223 0.020 0.000 2.401 408 L HA 0.829 5.167 4.340 -0.004 0.000 0.266 408 L C -0.448 176.429 176.870 0.012 0.000 0.991 408 L CA -0.407 54.455 54.840 0.037 0.000 0.818 408 L CB 1.805 43.939 42.059 0.125 0.000 1.321 408 L HN 0.264 nan 8.230 nan 0.000 0.413 409 A N 1.878 124.692 122.820 -0.011 0.000 2.304 409 A HA 0.498 4.816 4.320 -0.004 0.000 0.301 409 A C -0.350 177.243 177.584 0.015 0.000 1.132 409 A CA -0.454 51.598 52.037 0.024 0.000 0.819 409 A CB 0.598 19.660 19.000 0.103 0.000 1.094 409 A HN 0.751 nan 8.150 nan 0.000 0.492 410 E N 1.257 121.458 120.200 0.002 0.000 2.223 410 E HA 0.142 4.490 4.350 -0.004 0.000 0.282 410 E C -0.858 175.385 176.600 -0.596 0.000 1.046 410 E CA -0.246 56.003 56.400 -0.251 0.000 0.857 410 E CB 0.538 30.162 29.700 -0.127 0.000 1.055 410 E HN 0.518 nan 8.360 nan 0.000 0.409 411 N N 2.015 120.348 118.700 -0.613 0.000 2.400 411 N HA 0.179 4.916 4.740 -0.004 0.000 0.288 411 N C -0.624 174.472 175.510 -0.690 0.000 1.024 411 N CA -0.222 52.493 53.050 -0.558 0.000 0.894 411 N CB 0.733 39.075 38.487 -0.241 0.000 1.173 411 N HN 0.405 nan 8.380 nan 0.000 0.487 412 Y N -0.111 120.130 120.300 -0.098 0.000 2.498 412 Y HA 0.278 4.825 4.550 -0.005 0.000 0.259 412 Y C 1.532 177.368 175.900 -0.106 0.000 1.086 412 Y CA -0.025 57.994 58.100 -0.135 0.000 1.287 412 Y CB 0.558 38.922 38.460 -0.159 0.000 1.146 412 Y HN 0.433 nan 8.280 nan 0.000 0.523 413 E N 0.101 120.317 120.200 0.027 0.000 2.250 413 E HA 0.070 4.418 4.350 -0.004 0.000 0.192 413 E C 0.480 177.068 176.600 -0.021 0.000 0.986 413 E CA 0.485 56.890 56.400 0.009 0.000 0.849 413 E CB 0.429 30.138 29.700 0.015 0.000 0.797 413 E HN 0.157 nan 8.360 nan 0.000 0.482 414 S N -0.525 115.150 115.700 -0.042 0.000 2.569 414 S HA 0.266 4.733 4.470 -0.004 0.000 0.280 414 S C 0.568 175.138 174.600 -0.051 0.000 1.111 414 S CA -0.297 57.880 58.200 -0.039 0.000 0.887 414 S CB 1.606 64.788 63.200 -0.031 0.000 1.095 414 S HN 0.048 nan 8.310 nan 0.000 0.476 415 T N -0.583 113.949 114.554 -0.036 0.000 3.107 415 T HA 0.175 4.522 4.350 -0.004 0.000 0.249 415 T C 0.181 174.868 174.700 -0.022 0.000 1.096 415 T CA 0.120 62.201 62.100 -0.032 0.000 1.012 415 T CB -0.379 68.477 68.868 -0.020 0.000 0.977 415 T HN 0.517 nan 8.240 nan 0.000 0.527 416 D N 0.977 121.364 120.400 -0.022 0.000 2.422 416 D HA 0.175 4.812 4.640 -0.004 0.000 0.227 416 D C 0.756 177.047 176.300 -0.014 0.000 1.190 416 D CA -0.940 53.052 54.000 -0.013 0.000 0.905 416 D CB -0.133 40.661 40.800 -0.010 0.000 1.034 416 D HN 0.231 nan 8.370 nan 0.000 0.507 417 c N 3.902 122.497 118.600 -0.007 0.000 2.460 417 c HA -0.021 4.546 4.570 -0.004 0.000 0.291 417 c C 1.732 175.825 174.090 0.005 0.000 1.493 417 c CA 0.023 56.350 56.329 -0.003 0.000 1.748 417 c CB -0.824 41.697 42.510 0.017 0.000 1.656 417 c HN 0.538 nan 8.230 nan 0.000 0.576 418 K N 0.590 120.993 120.400 0.005 0.000 2.374 418 K HA 0.130 4.447 4.320 -0.004 0.000 0.196 418 K C 0.459 177.063 176.600 0.008 0.000 1.023 418 K CA 0.158 56.451 56.287 0.010 0.000 1.103 418 K CB 0.070 32.577 32.500 0.011 0.000 0.848 418 K HN 0.492 nan 8.250 nan 0.000 0.528 419 K N 1.598 121.998 120.400 -0.000 0.000 2.258 419 K HA 0.237 4.554 4.320 -0.004 0.000 0.264 419 K C 0.469 177.073 176.600 0.007 0.000 1.007 419 K CA -0.048 56.239 56.287 0.000 0.000 0.941 419 K CB 0.734 33.228 32.500 -0.009 0.000 0.966 419 K HN 0.034 nan 8.250 nan 0.000 0.480 420 A N 3.616 126.445 122.820 0.015 0.000 2.429 420 A HA 0.256 4.574 4.320 -0.004 0.000 0.242 420 A C -2.083 175.519 177.584 0.030 0.000 1.088 420 A CA -0.908 51.146 52.037 0.028 0.000 0.784 420 A CB -0.639 18.379 19.000 0.030 0.000 1.038 420 A HN 0.388 nan 8.150 nan 0.000 0.501 421 P HA 0.253 nan 4.420 nan 0.000 0.271 421 P C -0.400 176.931 177.300 0.052 0.000 1.216 421 P CA -0.129 63.016 63.100 0.075 0.000 0.776 421 P CB 0.422 32.233 31.700 0.184 0.000 0.881 422 E N 1.034 121.256 120.200 0.037 0.000 2.428 422 E HA -0.049 4.299 4.350 -0.004 0.000 0.257 422 E C 0.997 177.611 176.600 0.024 0.000 1.197 422 E CA 0.131 56.551 56.400 0.033 0.000 0.974 422 E CB 0.223 29.952 29.700 0.050 0.000 0.976 422 E HN 0.458 nan 8.360 nan 0.000 0.463 423 E N 0.309 120.513 120.200 0.007 0.000 2.418 423 E HA 0.082 4.429 4.350 -0.004 0.000 0.197 423 E C 0.500 177.069 176.600 -0.052 0.000 1.026 423 E CA 0.351 56.734 56.400 -0.028 0.000 0.862 423 E CB 0.105 29.787 29.700 -0.030 0.000 0.799 423 E HN 0.569 nan 8.360 nan 0.000 0.518 424 G N 0.719 109.520 108.800 0.003 0.000 2.362 424 G HA2 -0.050 3.908 3.960 -0.004 0.000 0.656 424 G HA3 -0.050 3.908 3.960 -0.004 0.000 0.656 424 G C -1.042 173.887 174.900 0.047 0.000 1.376 424 G CA -0.736 44.366 45.100 0.004 0.000 0.971 424 G HN 0.189 nan 8.290 nan 0.000 0.636 425 Y N -0.530 119.756 120.300 -0.024 0.000 2.316 425 Y HA 0.798 5.346 4.550 -0.004 0.000 0.324 425 Y C 0.634 176.449 175.900 -0.141 0.000 1.267 425 Y CA -1.643 56.396 58.100 -0.102 0.000 1.311 425 Y CB 0.783 39.127 38.460 -0.193 0.000 1.267 425 Y HN 0.523 nan 8.280 nan 0.000 0.516 426 L N 2.749 123.962 121.223 -0.016 0.000 2.326 426 L HA 0.297 4.634 4.340 -0.004 0.000 0.278 426 L C 0.194 177.056 176.870 -0.014 0.000 1.092 426 L CA -0.476 54.275 54.840 -0.148 0.000 0.810 426 L CB 1.486 43.409 42.059 -0.227 0.000 1.153 426 L HN 0.842 nan 8.230 nan 0.000 0.439 427 S N 3.416 119.105 115.700 -0.019 0.000 2.474 427 S HA 0.648 5.115 4.470 -0.004 0.000 0.321 427 S C -0.504 174.152 174.600 0.094 0.000 1.080 427 S CA -0.660 57.580 58.200 0.066 0.000 1.106 427 S CB 0.896 64.115 63.200 0.032 0.000 0.984 427 S HN 0.413 nan 8.310 nan 0.000 0.464 428 V N 2.001 121.976 119.914 0.103 0.000 3.155 428 V HA 1.043 5.161 4.120 -0.004 0.000 0.313 428 V C -0.360 175.798 176.094 0.107 0.000 1.162 428 V CA -1.095 61.253 62.300 0.079 0.000 1.048 428 V CB 1.330 33.175 31.823 0.037 0.000 1.092 428 V HN 1.022 nan 8.190 nan 0.000 0.447 429 A N 1.234 124.092 122.820 0.063 0.000 2.304 429 A HA 0.846 5.163 4.320 -0.004 0.000 0.314 429 A C -0.740 176.824 177.584 -0.033 0.000 1.187 429 A CA -0.601 51.434 52.037 -0.004 0.000 0.810 429 A CB 1.226 20.304 19.000 0.130 0.000 1.183 429 A HN 1.309 nan 8.150 nan 0.000 0.487 430 V N 3.399 123.262 119.914 -0.085 0.000 2.513 430 V HA 0.680 4.797 4.120 -0.004 0.000 0.299 430 V C 0.254 176.361 176.094 0.022 0.000 1.035 430 V CA -0.416 61.885 62.300 0.002 0.000 0.889 430 V CB 1.228 33.063 31.823 0.020 0.000 0.988 430 V HN 1.066 nan 8.190 nan 0.000 0.440 431 V N 1.623 121.607 119.914 0.118 0.000 3.158 431 V HA 0.685 4.802 4.120 -0.004 0.000 0.311 431 V C -0.492 175.758 176.094 0.260 0.000 1.181 431 V CA -1.309 61.071 62.300 0.134 0.000 1.054 431 V CB 1.989 33.861 31.823 0.081 0.000 1.085 431 V HN 0.725 nan 8.190 nan 0.000 0.446 432 K N 0.488 120.994 120.400 0.176 0.000 2.218 432 K HA 0.348 4.665 4.320 -0.004 0.000 0.276 432 K C 0.668 177.269 176.600 0.002 0.000 1.022 432 K CA -0.401 55.935 56.287 0.083 0.000 0.946 432 K CB 1.434 33.955 32.500 0.035 0.000 1.000 432 K HN 0.743 nan 8.250 nan 0.000 0.468 433 K N 1.242 121.584 120.400 -0.096 0.000 2.103 433 K HA -0.159 4.158 4.320 -0.004 0.000 0.204 433 K C 2.053 178.620 176.600 -0.055 0.000 1.052 433 K CA 1.556 57.803 56.287 -0.067 0.000 0.945 433 K CB 0.003 32.440 32.500 -0.106 0.000 0.722 433 K HN 0.691 nan 8.250 nan 0.000 0.443 434 S N 1.405 117.058 115.700 -0.078 0.000 2.378 434 S HA -0.232 4.236 4.470 -0.004 0.000 0.229 434 S C 1.032 175.619 174.600 -0.022 0.000 1.052 434 S CA 1.371 59.541 58.200 -0.050 0.000 1.084 434 S CB -0.613 62.555 63.200 -0.054 0.000 0.950 434 S HN 0.306 nan 8.310 nan 0.000 0.440 435 N N 3.228 121.922 118.700 -0.010 0.000 2.406 435 N HA 0.167 4.904 4.740 -0.004 0.000 0.269 435 N C -1.440 174.076 175.510 0.011 0.000 1.210 435 N CA -1.482 51.570 53.050 0.005 0.000 0.966 435 N CB 1.277 39.773 38.487 0.015 0.000 1.293 435 N HN 0.394 nan 8.380 nan 0.000 0.491 436 P HA -0.022 nan 4.420 nan 0.000 0.225 436 P C 0.045 177.357 177.300 0.021 0.000 1.156 436 P CA 0.845 63.953 63.100 0.013 0.000 0.787 436 P CB 0.720 32.425 31.700 0.008 0.000 0.802 437 D N -0.175 120.238 120.400 0.023 0.000 2.324 437 D HA 0.070 4.708 4.640 -0.004 0.000 0.212 437 D C 1.220 177.543 176.300 0.038 0.000 0.984 437 D CA -0.175 53.841 54.000 0.026 0.000 0.885 437 D CB -0.152 40.659 40.800 0.019 0.000 0.996 437 D HN 0.197 nan 8.370 nan 0.000 0.505 438 I N 1.822 122.419 120.570 0.044 0.000 2.775 438 I HA -0.099 4.068 4.170 -0.004 0.000 0.290 438 I C -0.014 176.155 176.117 0.087 0.000 1.203 438 I CA 0.393 61.731 61.300 0.063 0.000 1.433 438 I CB 0.146 38.185 38.000 0.064 0.000 1.354 438 I HN 0.070 nan 8.210 nan 0.000 0.579 439 N N 4.969 123.736 118.700 0.112 0.000 3.106 439 N HA 0.100 4.837 4.740 -0.004 0.000 0.253 439 N C 0.140 175.792 175.510 0.237 0.000 1.506 439 N CA -0.925 52.224 53.050 0.164 0.000 0.876 439 N CB 0.030 38.597 38.487 0.134 0.000 1.452 439 N HN 0.714 nan 8.380 nan 0.000 0.542 440 W N 0.627 121.976 121.300 0.081 0.000 2.335 440 W HA -0.112 4.545 4.660 -0.005 0.000 0.311 440 W C 0.006 176.597 176.519 0.120 0.000 1.213 440 W CA 1.489 58.899 57.345 0.107 0.000 1.274 440 W CB -0.114 29.392 29.460 0.077 0.000 1.148 440 W HN 0.526 nan 8.180 nan 0.000 0.498 441 N N 0.997 119.753 118.700 0.092 0.000 2.501 441 N HA -0.091 4.646 4.740 -0.004 0.000 0.195 441 N C 0.320 175.817 175.510 -0.023 0.000 1.213 441 N CA 0.744 53.786 53.050 -0.014 0.000 0.864 441 N CB -0.374 38.150 38.487 0.063 0.000 0.999 441 N HN 0.216 nan 8.380 nan 0.000 0.454 442 N N -0.117 118.578 118.700 -0.009 0.000 2.159 442 N HA 0.247 4.984 4.740 -0.004 0.000 0.217 442 N C 1.307 176.803 175.510 -0.022 0.000 1.223 442 N CA -0.098 52.946 53.050 -0.009 0.000 0.896 442 N CB 0.565 39.071 38.487 0.031 0.000 1.064 442 N HN 0.099 nan 8.380 nan 0.000 0.518 443 L N 0.512 121.737 121.223 0.002 0.000 2.131 443 L HA -0.034 4.304 4.340 -0.004 0.000 0.210 443 L C 0.140 176.886 176.870 -0.207 0.000 1.092 443 L CA 0.862 55.774 54.840 0.120 0.000 0.759 443 L CB -0.340 41.951 42.059 0.386 0.000 0.903 443 L HN 0.108 nan 8.230 nan 0.000 0.435 444 E N 0.793 120.614 120.200 -0.632 0.000 2.585 444 E HA 0.070 4.417 4.350 -0.004 0.000 0.252 444 E C 1.085 177.368 176.600 -0.529 0.000 0.981 444 E CA 0.578 56.261 56.400 -1.194 0.000 0.943 444 E CB 0.173 29.392 29.700 -0.803 0.000 0.923 444 E HN 0.397 nan 8.360 nan 0.000 0.486 445 G N 3.002 111.556 108.800 -0.411 0.000 2.279 445 G HA2 -0.262 3.696 3.960 -0.004 0.000 0.223 445 G HA3 -0.262 3.696 3.960 -0.004 0.000 0.223 445 G C 0.454 175.379 174.900 0.041 0.000 1.015 445 G CA 0.127 45.154 45.100 -0.121 0.000 0.621 445 G HN 0.413 nan 8.290 nan 0.000 0.506 446 K N 0.596 121.077 120.400 0.134 0.000 2.273 446 K HA 0.678 4.996 4.320 -0.004 0.000 0.240 446 K C 0.454 177.191 176.600 0.229 0.000 1.056 446 K CA -0.022 56.371 56.287 0.177 0.000 0.910 446 K CB 0.336 32.932 32.500 0.160 0.000 1.196 446 K HN 0.184 nan 8.250 nan 0.000 0.509 447 K N 0.536 120.998 120.400 0.104 0.000 2.235 447 K HA 0.308 4.626 4.320 -0.004 0.000 0.266 447 K C -0.895 175.646 176.600 -0.099 0.000 0.980 447 K CA -0.517 55.796 56.287 0.043 0.000 0.849 447 K CB 1.606 34.125 32.500 0.032 0.000 1.098 447 K HN 0.663 nan 8.250 nan 0.000 0.445 448 S N 0.863 116.446 115.700 -0.196 0.000 2.607 448 S HA 0.639 5.106 4.470 -0.004 0.000 0.303 448 S C -0.559 173.915 174.600 -0.209 0.000 1.086 448 S CA -0.779 57.190 58.200 -0.384 0.000 0.995 448 S CB 1.236 63.923 63.200 -0.854 0.000 1.084 448 S HN 0.592 nan 8.310 nan 0.000 0.507 449 c N 2.532 120.934 118.600 -0.331 0.000 2.535 449 c HA 0.702 5.270 4.570 -0.004 0.000 0.319 449 c C -0.744 173.232 174.090 -0.190 0.000 1.171 449 c CA -0.542 55.686 56.329 -0.168 0.000 1.394 449 c CB 0.467 42.855 42.510 -0.204 0.000 1.990 449 c HN 0.955 nan 8.230 nan 0.000 0.466 450 H N 0.948 120.125 119.070 0.179 0.000 2.768 450 H HA 0.258 4.811 4.556 -0.004 0.000 0.371 450 H C 0.808 176.217 175.328 0.136 0.000 1.151 450 H CA 0.007 56.205 56.048 0.251 0.000 1.165 450 H CB 2.133 32.099 29.762 0.338 0.000 1.722 450 H HN 0.719 nan 8.280 nan 0.000 0.543 451 T N 0.186 114.857 114.554 0.195 0.000 2.684 451 T HA 0.113 4.461 4.350 -0.004 0.000 0.267 451 T C 0.845 175.524 174.700 -0.035 0.000 1.036 451 T CA 0.944 63.021 62.100 -0.037 0.000 1.148 451 T CB 0.157 68.908 68.868 -0.195 0.000 0.863 451 T HN 0.763 nan 8.240 nan 0.000 0.436 452 A N -0.099 122.770 122.820 0.081 0.000 2.549 452 A HA 0.521 4.838 4.320 -0.004 0.000 0.297 452 A C -0.500 177.043 177.584 -0.069 0.000 0.983 452 A CA -0.533 51.559 52.037 0.091 0.000 0.654 452 A CB 0.431 19.570 19.000 0.232 0.000 1.319 452 A HN 1.271 nan 8.150 nan 0.000 0.428 453 V N 0.017 119.746 119.914 -0.309 0.000 2.715 453 V HA 0.584 4.702 4.120 -0.004 0.000 0.299 453 V C 0.561 176.385 176.094 -0.449 0.000 1.054 453 V CA 1.395 63.177 62.300 -0.863 0.000 1.077 453 V CB 0.834 32.022 31.823 -1.058 0.000 0.972 453 V HN 1.245 nan 8.190 nan 0.000 0.484 454 D N 1.158 121.253 120.400 -0.507 0.000 2.748 454 D HA -0.156 4.482 4.640 -0.004 0.000 0.189 454 D C 0.593 176.772 176.300 -0.201 0.000 0.982 454 D CA 1.468 55.371 54.000 -0.161 0.000 1.017 454 D CB -0.660 40.136 40.800 -0.006 0.000 1.076 454 D HN 0.900 nan 8.370 nan 0.000 0.446 455 R N 0.348 120.715 120.500 -0.220 0.000 2.615 455 R HA 0.405 4.743 4.340 -0.004 0.000 0.270 455 R C 1.662 177.976 176.300 0.023 0.000 1.081 455 R CA 0.355 56.311 56.100 -0.241 0.000 1.154 455 R CB 0.470 30.617 30.300 -0.256 0.000 1.063 455 R HN -0.047 nan 8.270 nan 0.000 0.519 456 T N 0.830 115.420 114.554 0.060 0.000 2.668 456 T HA -0.168 4.180 4.350 -0.004 0.000 0.262 456 T C 1.787 176.580 174.700 0.155 0.000 1.045 456 T CA 1.624 63.813 62.100 0.149 0.000 1.152 456 T CB -0.153 68.755 68.868 0.068 0.000 0.864 456 T HN 0.721 nan 8.240 nan 0.000 0.419 457 A N 1.127 124.082 122.820 0.224 0.000 1.970 457 A HA 0.328 4.645 4.320 -0.004 0.000 0.216 457 A C 2.506 180.247 177.584 0.261 0.000 1.170 457 A CA 1.341 53.534 52.037 0.259 0.000 0.645 457 A CB -0.976 18.278 19.000 0.423 0.000 0.816 457 A HN 0.513 nan 8.150 nan 0.000 0.447 458 G N -3.057 105.892 108.800 0.249 0.000 2.712 458 G HA2 0.051 4.008 3.960 -0.004 0.000 0.212 458 G HA3 0.051 4.008 3.960 -0.004 0.000 0.212 458 G C 1.058 176.211 174.900 0.422 0.000 1.142 458 G CA 0.860 46.160 45.100 0.333 0.000 0.789 458 G HN 0.609 nan 8.290 nan 0.000 0.535 459 W N -0.756 120.537 121.300 -0.012 0.000 5.536 459 W HA 0.023 4.681 4.660 -0.003 0.000 0.165 459 W C 1.238 177.650 176.519 -0.178 0.000 1.879 459 W CA 0.163 57.433 57.345 -0.125 0.000 1.983 459 W CB -0.368 29.017 29.460 -0.124 0.000 0.657 459 W HN 0.035 nan 8.180 nan 0.000 1.106 460 N N 1.875 120.644 118.700 0.115 0.000 2.043 460 N HA -0.179 4.558 4.740 -0.004 0.000 0.193 460 N C 1.623 177.056 175.510 -0.128 0.000 1.037 460 N CA 2.433 55.462 53.050 -0.036 0.000 0.851 460 N CB -0.827 37.672 38.487 0.019 0.000 1.027 460 N HN 0.150 nan 8.380 nan 0.000 0.422 461 I N 1.392 121.939 120.570 -0.038 0.000 2.142 461 I HA -0.150 4.017 4.170 -0.004 0.000 0.240 461 I C -0.639 175.407 176.117 -0.118 0.000 1.078 461 I CA 1.461 62.736 61.300 -0.043 0.000 1.343 461 I CB -2.253 35.759 38.000 0.020 0.000 1.046 461 I HN 0.104 nan 8.210 nan 0.000 0.405 462 P HA -0.101 nan 4.420 nan 0.000 0.215 462 P C 1.914 178.943 177.300 -0.452 0.000 1.157 462 P CA 1.402 64.338 63.100 -0.273 0.000 0.859 462 P CB -0.139 31.088 31.700 -0.789 0.000 0.786 463 M N -0.301 118.839 119.600 -0.767 0.000 2.117 463 M HA 0.007 4.484 4.480 -0.004 0.000 0.262 463 M C 2.376 178.288 176.300 -0.648 0.000 1.065 463 M CA 1.793 56.424 55.300 -1.115 0.000 1.114 463 M CB -2.450 28.960 32.600 -1.983 0.000 1.361 463 M HN -0.005 nan 8.290 nan 0.000 0.408 464 G N -0.507 108.049 108.800 -0.406 0.000 2.443 464 G HA2 -0.124 3.834 3.960 -0.004 0.000 0.219 464 G HA3 -0.124 3.834 3.960 -0.004 0.000 0.219 464 G C 1.534 176.400 174.900 -0.056 0.000 1.131 464 G CA 0.392 45.380 45.100 -0.187 0.000 0.775 464 G HN 0.343 nan 8.290 nan 0.000 0.547 465 L N 0.025 121.213 121.223 -0.058 0.000 2.270 465 L HA 0.355 4.693 4.340 -0.004 0.000 0.210 465 L C 2.597 179.498 176.870 0.051 0.000 1.104 465 L CA 0.805 55.682 54.840 0.063 0.000 0.804 465 L CB -0.216 41.938 42.059 0.158 0.000 0.937 465 L HN 0.152 nan 8.230 nan 0.000 0.450 466 L N -2.534 118.626 121.223 -0.105 0.000 2.179 466 L HA -0.201 4.137 4.340 -0.004 0.000 0.208 466 L C 2.358 179.124 176.870 -0.173 0.000 1.096 466 L CA 0.876 55.553 54.840 -0.272 0.000 0.779 466 L CB -0.536 41.161 42.059 -0.603 0.000 0.922 466 L HN 0.262 nan 8.230 nan 0.000 0.443 467 Y N 1.599 121.794 120.300 -0.175 0.000 2.128 467 Y HA -0.268 4.280 4.550 -0.004 0.000 0.284 467 Y C 2.183 178.043 175.900 -0.066 0.000 1.154 467 Y CA 1.709 59.778 58.100 -0.051 0.000 1.149 467 Y CB -0.204 38.273 38.460 0.030 0.000 0.976 467 Y HN 0.211 nan 8.280 nan 0.000 0.505 468 N N 0.371 119.118 118.700 0.078 0.000 2.651 468 N HA -0.141 4.596 4.740 -0.004 0.000 0.193 468 N C 1.610 177.082 175.510 -0.064 0.000 1.149 468 N CA 0.941 53.996 53.050 0.009 0.000 0.933 468 N CB -0.299 38.227 38.487 0.064 0.000 0.974 468 N HN 0.518 nan 8.380 nan 0.000 0.448 469 R N 0.319 120.755 120.500 -0.108 0.000 2.243 469 R HA 0.178 4.515 4.340 -0.004 0.000 0.193 469 R C 1.638 177.870 176.300 -0.113 0.000 0.933 469 R CA 0.230 56.277 56.100 -0.088 0.000 1.105 469 R CB 0.250 30.502 30.300 -0.079 0.000 1.169 469 R HN 0.274 nan 8.270 nan 0.000 0.599 470 I N -2.284 118.178 120.570 -0.180 0.000 3.860 470 I HA 0.241 4.409 4.170 -0.004 0.000 0.319 470 I C -0.399 175.608 176.117 -0.184 0.000 1.279 470 I CA 0.132 61.358 61.300 -0.124 0.000 1.220 470 I CB -0.132 37.801 38.000 -0.112 0.000 1.027 470 I HN 0.061 nan 8.210 nan 0.000 0.428 471 N N 2.009 120.457 118.700 -0.419 0.000 2.686 471 N HA -0.279 4.459 4.740 -0.004 0.000 0.249 471 N C -0.096 175.188 175.510 -0.377 0.000 1.082 471 N CA 1.515 54.241 53.050 -0.541 0.000 0.725 471 N CB -1.072 37.252 38.487 -0.271 0.000 1.009 471 N HN 0.959 nan 8.380 nan 0.000 0.545 472 H N -4.990 113.810 119.070 -0.449 0.000 2.959 472 H HA 0.663 5.216 4.556 -0.004 0.000 0.296 472 H C -0.418 174.781 175.328 -0.215 0.000 1.421 472 H CA -0.828 55.077 56.048 -0.237 0.000 1.206 472 H CB 0.747 30.413 29.762 -0.159 0.000 1.891 472 H HN -0.028 nan 8.280 nan 0.000 0.573 473 c N 0.377 118.855 118.600 -0.203 0.000 3.115 473 c HA 0.377 4.945 4.570 -0.004 0.000 0.277 473 c C 0.569 174.269 174.090 -0.650 0.000 1.460 473 c CA -0.292 55.693 56.329 -0.575 0.000 1.789 473 c CB -1.320 41.080 42.510 -0.184 0.000 2.674 473 c HN 0.604 nan 8.230 nan 0.000 0.582 474 R N 0.684 121.037 120.500 -0.244 0.000 3.956 474 R HA 0.210 4.547 4.340 -0.004 0.000 0.237 474 R C 0.360 176.658 176.300 -0.002 0.000 1.552 474 R CA -0.307 55.788 56.100 -0.008 0.000 1.529 474 R CB -0.263 30.153 30.300 0.193 0.000 1.376 474 R HN 0.359 nan 8.270 nan 0.000 0.733 475 F N 0.962 120.968 119.950 0.093 0.000 2.250 475 F HA -0.225 4.299 4.527 -0.005 0.000 0.301 475 F C 2.109 178.059 175.800 0.250 0.000 1.077 475 F CA 1.094 59.131 58.000 0.063 0.000 1.348 475 F CB -0.206 38.788 39.000 -0.010 0.000 1.040 475 F HN 0.369 nan 8.300 nan 0.000 0.509 476 D N -0.148 120.482 120.400 0.383 0.000 2.352 476 D HA -0.111 4.526 4.640 -0.004 0.000 0.232 476 D C 1.161 177.624 176.300 0.271 0.000 1.055 476 D CA 0.609 54.816 54.000 0.345 0.000 0.891 476 D CB -0.335 40.623 40.800 0.265 0.000 0.897 476 D HN 0.416 nan 8.370 nan 0.000 0.529 477 E N -1.513 118.843 120.200 0.260 0.000 2.514 477 E HA 0.107 4.454 4.350 -0.004 0.000 0.215 477 E C 0.887 177.600 176.600 0.189 0.000 0.946 477 E CA -0.331 56.184 56.400 0.192 0.000 1.038 477 E CB 0.206 29.998 29.700 0.154 0.000 1.069 477 E HN 0.170 nan 8.360 nan 0.000 0.503 478 F N 0.330 120.306 119.950 0.043 0.000 2.179 478 F HA 0.176 4.701 4.527 -0.004 0.000 0.292 478 F C 0.286 175.971 175.800 -0.191 0.000 1.089 478 F CA 0.553 58.474 58.000 -0.132 0.000 1.295 478 F CB 0.301 39.128 39.000 -0.288 0.000 1.041 478 F HN -0.231 nan 8.300 nan 0.000 0.487 479 F N 0.310 120.499 119.950 0.398 0.000 2.378 479 F HA 0.388 4.912 4.527 -0.004 0.000 0.325 479 F C 1.553 177.441 175.800 0.146 0.000 1.097 479 F CA -0.574 57.569 58.000 0.239 0.000 1.079 479 F CB 0.846 40.063 39.000 0.362 0.000 1.240 479 F HN -0.274 nan 8.300 nan 0.000 0.519 480 R N 0.379 121.056 120.500 0.295 0.000 2.127 480 R HA 0.102 4.439 4.340 -0.004 0.000 0.217 480 R C -0.288 176.127 176.300 0.193 0.000 1.074 480 R CA 1.035 57.241 56.100 0.176 0.000 0.991 480 R CB 0.158 30.528 30.300 0.117 0.000 0.895 480 R HN 0.770 nan 8.270 nan 0.000 0.450 481 Q N -2.130 117.811 119.800 0.234 0.000 2.578 481 Q HA 0.499 4.836 4.340 -0.004 0.000 0.284 481 Q C -1.593 174.528 176.000 0.201 0.000 0.960 481 Q CA -0.411 55.507 55.803 0.191 0.000 0.809 481 Q CB 1.777 30.594 28.738 0.132 0.000 1.462 481 Q HN 0.265 nan 8.270 nan 0.000 0.392 482 G N -0.309 108.605 108.800 0.191 0.000 2.488 482 G HA2 0.468 4.425 3.960 -0.004 0.000 0.301 482 G HA3 0.468 4.425 3.960 -0.004 0.000 0.301 482 G C -1.956 173.070 174.900 0.210 0.000 1.339 482 G CA -0.157 45.062 45.100 0.198 0.000 0.803 482 G HN 0.707 nan 8.290 nan 0.000 0.482 483 c N 0.841 119.592 118.600 0.252 0.000 2.801 483 c HA 0.789 5.357 4.570 -0.004 0.000 0.296 483 c C 0.309 174.593 174.090 0.322 0.000 1.054 483 c CA 0.294 56.781 56.329 0.263 0.000 1.442 483 c CB -0.603 42.096 42.510 0.316 0.000 1.860 483 c HN 1.445 nan 8.230 nan 0.000 0.459 484 A N 7.395 130.370 122.820 0.258 0.000 2.802 484 A HA 0.669 4.986 4.320 -0.004 0.000 0.344 484 A C -2.652 174.968 177.584 0.061 0.000 1.215 484 A CA -1.152 50.989 52.037 0.173 0.000 0.821 484 A CB 0.096 19.097 19.000 0.002 0.000 1.099 484 A HN 0.669 nan 8.150 nan 0.000 0.479 485 P HA 0.136 nan 4.420 nan 0.000 0.264 485 P C 1.230 178.546 177.300 0.026 0.000 1.173 485 P CA 2.302 65.471 63.100 0.116 0.000 0.761 485 P CB 0.573 32.438 31.700 0.276 0.000 0.794 486 G N 0.797 109.592 108.800 -0.008 0.000 2.176 486 G HA2 -0.228 3.730 3.960 -0.004 0.000 0.253 486 G HA3 -0.228 3.730 3.960 -0.004 0.000 0.253 486 G C 0.478 175.319 174.900 -0.098 0.000 0.979 486 G CA 0.141 45.209 45.100 -0.054 0.000 0.641 486 G HN 0.606 nan 8.290 nan 0.000 0.530 487 S N -0.444 115.204 115.700 -0.087 0.000 2.681 487 S HA 0.511 4.978 4.470 -0.004 0.000 0.270 487 S C 0.459 175.047 174.600 -0.020 0.000 1.209 487 S CA -0.441 57.716 58.200 -0.072 0.000 0.988 487 S CB 1.068 64.242 63.200 -0.042 0.000 1.006 487 S HN 0.461 nan 8.310 nan 0.000 0.558 488 Q N 1.397 121.198 119.800 0.002 0.000 2.239 488 Q HA 0.007 4.345 4.340 -0.004 0.000 0.286 488 Q C 0.960 176.972 176.000 0.021 0.000 1.102 488 Q CA 0.117 55.928 55.803 0.013 0.000 0.936 488 Q CB 0.436 29.191 28.738 0.027 0.000 1.127 488 Q HN 0.359 nan 8.270 nan 0.000 0.380 489 K N 1.966 122.372 120.400 0.011 0.000 2.227 489 K HA -0.243 4.075 4.320 -0.004 0.000 0.208 489 K C 0.632 177.246 176.600 0.024 0.000 1.045 489 K CA 1.825 58.120 56.287 0.013 0.000 0.931 489 K CB -0.150 32.352 32.500 0.004 0.000 0.721 489 K HN 0.700 nan 8.250 nan 0.000 0.469 490 N N -0.804 117.914 118.700 0.029 0.000 2.235 490 N HA -0.021 4.717 4.740 -0.004 0.000 0.231 490 N C -0.119 175.421 175.510 0.051 0.000 1.177 490 N CA -0.237 52.834 53.050 0.036 0.000 0.874 490 N CB 0.128 38.632 38.487 0.028 0.000 1.097 490 N HN -0.029 nan 8.380 nan 0.000 0.518 491 S N -0.610 115.129 115.700 0.064 0.000 2.655 491 S HA 0.292 4.760 4.470 -0.004 0.000 0.265 491 S C 1.393 176.055 174.600 0.105 0.000 1.240 491 S CA -0.074 58.179 58.200 0.089 0.000 0.986 491 S CB 1.007 64.272 63.200 0.109 0.000 0.985 491 S HN 0.251 nan 8.310 nan 0.000 0.562 492 S N 0.975 116.752 115.700 0.130 0.000 2.365 492 S HA -0.138 4.330 4.470 -0.004 0.000 0.225 492 S C 1.601 176.303 174.600 0.170 0.000 1.039 492 S CA 1.223 59.511 58.200 0.148 0.000 1.033 492 S CB -1.188 62.119 63.200 0.178 0.000 0.887 492 S HN 0.649 nan 8.310 nan 0.000 0.447 493 L N 0.334 121.678 121.223 0.203 0.000 2.784 493 L HA 0.050 4.388 4.340 -0.004 0.000 0.247 493 L C 1.056 178.025 176.870 0.166 0.000 1.162 493 L CA -0.027 54.946 54.840 0.221 0.000 0.881 493 L CB -0.750 41.464 42.059 0.258 0.000 1.032 493 L HN 0.489 nan 8.230 nan 0.000 0.446 494 c N -1.463 117.214 118.600 0.128 0.000 3.491 494 c HA 0.089 4.656 4.570 -0.004 0.000 0.298 494 c C 2.129 176.274 174.090 0.091 0.000 1.424 494 c CA -0.468 55.920 56.329 0.100 0.000 1.772 494 c CB 0.009 42.557 42.510 0.065 0.000 2.447 494 c HN 0.480 nan 8.230 nan 0.000 0.670 495 E N 0.978 121.240 120.200 0.104 0.000 2.274 495 E HA -0.009 4.339 4.350 -0.004 0.000 0.194 495 E C 1.483 178.136 176.600 0.089 0.000 0.996 495 E CA 0.885 57.337 56.400 0.085 0.000 0.840 495 E CB 0.128 29.880 29.700 0.087 0.000 0.772 495 E HN 0.657 nan 8.360 nan 0.000 0.491 496 L N 0.176 121.474 121.223 0.126 0.000 2.567 496 L HA 0.103 4.441 4.340 -0.004 0.000 0.225 496 L C 0.906 177.874 176.870 0.163 0.000 1.119 496 L CA -0.479 54.458 54.840 0.161 0.000 0.871 496 L CB 0.017 42.197 42.059 0.202 0.000 1.036 496 L HN 0.116 nan 8.230 nan 0.000 0.459 497 c N 0.117 118.769 118.600 0.087 0.000 2.705 497 c HA 0.181 4.749 4.570 -0.004 0.000 0.365 497 c C 1.882 175.828 174.090 -0.241 0.000 1.353 497 c CA -0.012 56.286 56.329 -0.052 0.000 2.339 497 c CB 1.360 43.878 42.510 0.013 0.000 2.576 497 c HN 0.440 nan 8.230 nan 0.000 0.716 498 V N -1.268 118.403 119.914 -0.404 0.000 3.219 498 V HA 0.393 4.511 4.120 -0.004 0.000 0.214 498 V C 1.056 177.015 176.094 -0.225 0.000 1.433 498 V CA 0.814 62.904 62.300 -0.349 0.000 1.301 498 V CB -1.526 29.969 31.823 -0.548 0.000 1.160 498 V HN 1.154 nan 8.190 nan 0.000 0.505 499 G N 2.592 111.256 108.800 -0.226 0.000 2.669 499 G HA2 0.142 4.099 3.960 -0.004 0.000 0.227 499 G HA3 0.142 4.099 3.960 -0.004 0.000 0.227 499 G C -1.057 173.800 174.900 -0.072 0.000 1.210 499 G CA 0.649 45.683 45.100 -0.110 0.000 0.855 499 G HN 0.414 nan 8.290 nan 0.000 0.551 500 P HA -0.145 nan 4.420 nan 0.000 0.214 500 P C 1.084 178.364 177.300 -0.034 0.000 1.164 500 P CA 1.522 64.603 63.100 -0.031 0.000 0.942 500 P CB -0.071 31.621 31.700 -0.014 0.000 0.791 501 S N -0.023 115.659 115.700 -0.030 0.000 2.437 501 S HA 0.146 4.614 4.470 -0.004 0.000 0.304 501 S C 0.158 174.735 174.600 -0.038 0.000 1.167 501 S CA -0.400 57.780 58.200 -0.033 0.000 1.106 501 S CB -0.528 62.651 63.200 -0.035 0.000 1.099 501 S HN -0.148 nan 8.310 nan 0.000 0.524 502 V N 3.816 123.709 119.914 -0.037 0.000 2.425 502 V HA 0.044 4.162 4.120 -0.004 0.000 0.276 502 V C 1.126 177.207 176.094 -0.021 0.000 1.017 502 V CA 0.101 62.380 62.300 -0.036 0.000 1.062 502 V CB -0.196 31.608 31.823 -0.032 0.000 0.997 502 V HN 1.230 nan 8.190 nan 0.000 0.476 503 c N 3.933 122.525 118.600 -0.013 0.000 5.097 503 c HA -0.137 4.430 4.570 -0.004 0.000 0.230 503 c C 1.220 175.308 174.090 -0.005 0.000 1.137 503 c CA -0.073 56.263 56.329 0.011 0.000 1.470 503 c CB -1.956 40.563 42.510 0.015 0.000 1.799 503 c HN 1.286 nan 8.230 nan 0.000 0.653 504 A N 1.364 124.163 122.820 -0.035 0.000 2.445 504 A HA 0.536 4.853 4.320 -0.004 0.000 0.242 504 A C -1.385 176.124 177.584 -0.125 0.000 1.075 504 A CA 0.016 52.006 52.037 -0.078 0.000 0.777 504 A CB 0.221 19.162 19.000 -0.098 0.000 1.013 504 A HN 0.472 nan 8.150 nan 0.000 0.493 505 P HA 0.162 nan 4.420 nan 0.000 0.220 505 P C -1.118 175.768 177.300 -0.690 0.000 1.778 505 P CA 0.013 62.982 63.100 -0.218 0.000 0.912 505 P CB -0.729 30.944 31.700 -0.045 0.000 1.861 506 N N -1.312 116.804 118.700 -0.974 0.000 3.364 506 N HA 0.167 4.905 4.740 -0.004 0.000 0.294 506 N C 0.430 175.528 175.510 -0.687 0.000 1.562 506 N CA -0.834 51.597 53.050 -1.031 0.000 0.862 506 N CB -0.446 37.818 38.487 -0.372 0.000 1.691 506 N HN -0.408 nan 8.380 nan 0.000 0.572 507 N N -0.444 118.147 118.700 -0.182 0.000 2.443 507 N HA -0.027 4.710 4.740 -0.004 0.000 0.184 507 N C 0.515 176.088 175.510 0.105 0.000 1.037 507 N CA 0.555 53.670 53.050 0.108 0.000 0.896 507 N CB -0.283 38.336 38.487 0.219 0.000 0.959 507 N HN 0.455 nan 8.380 nan 0.000 0.442 508 R N 0.395 120.919 120.500 0.041 0.000 2.323 508 R HA 0.013 4.351 4.340 -0.004 0.000 0.198 508 R C 0.029 176.333 176.300 0.007 0.000 0.988 508 R CA 0.191 56.318 56.100 0.045 0.000 1.041 508 R CB 0.096 30.405 30.300 0.015 0.000 0.926 508 R HN 0.123 nan 8.270 nan 0.000 0.476 509 E N -0.305 119.897 120.200 0.003 0.000 2.158 509 E HA 0.198 4.545 4.350 -0.004 0.000 0.271 509 E C 0.852 177.496 176.600 0.072 0.000 0.911 509 E CA -0.463 55.945 56.400 0.014 0.000 0.767 509 E CB 1.447 31.165 29.700 0.030 0.000 1.120 509 E HN 0.045 nan 8.360 nan 0.000 0.405 510 G N 3.648 112.434 108.800 -0.023 0.000 2.418 510 G HA2 -0.242 3.716 3.960 -0.004 0.000 0.217 510 G HA3 -0.242 3.716 3.960 -0.004 0.000 0.217 510 G C 0.423 175.428 174.900 0.175 0.000 1.158 510 G CA 0.563 45.663 45.100 0.001 0.000 0.771 510 G HN 0.572 nan 8.290 nan 0.000 0.545 511 Y N -0.429 119.879 120.300 0.013 0.000 2.496 511 Y HA 0.325 4.872 4.550 -0.004 0.000 0.313 511 Y C 0.054 176.001 175.900 0.079 0.000 1.184 511 Y CA -1.993 56.106 58.100 -0.002 0.000 1.275 511 Y CB -1.171 37.284 38.460 -0.009 0.000 1.103 511 Y HN 0.236 nan 8.280 nan 0.000 0.513 512 Y N 0.768 121.157 120.300 0.148 0.000 2.313 512 Y HA 0.545 5.093 4.550 -0.003 0.000 0.332 512 Y C 0.722 176.670 175.900 0.079 0.000 1.071 512 Y CA 0.335 58.495 58.100 0.101 0.000 1.169 512 Y CB 0.563 39.070 38.460 0.078 0.000 1.192 512 Y HN 0.369 nan 8.280 nan 0.000 0.487 513 G N 3.939 112.292 108.800 -0.745 0.000 2.685 513 G HA2 -0.305 3.653 3.960 -0.004 0.000 0.387 513 G HA3 -0.305 3.653 3.960 -0.004 0.000 0.387 513 G C -0.301 174.446 174.900 -0.256 0.000 1.324 513 G CA -0.126 44.589 45.100 -0.643 0.000 0.878 513 G HN 0.657 nan 8.290 nan 0.000 0.527 514 Y N 0.336 120.576 120.300 -0.100 0.000 2.097 514 Y HA -0.112 4.435 4.550 -0.004 0.000 0.282 514 Y C 3.473 179.378 175.900 0.009 0.000 1.152 514 Y CA 2.704 60.775 58.100 -0.048 0.000 1.136 514 Y CB -1.127 37.279 38.460 -0.089 0.000 0.975 514 Y HN 0.623 nan 8.280 nan 0.000 0.498 515 T N -0.594 114.080 114.554 0.200 0.000 2.708 515 T HA -0.169 4.178 4.350 -0.004 0.000 0.266 515 T C 2.292 177.089 174.700 0.162 0.000 1.037 515 T CA 1.548 63.790 62.100 0.236 0.000 1.146 515 T CB -1.078 67.943 68.868 0.255 0.000 0.865 515 T HN 0.581 nan 8.240 nan 0.000 0.435 516 G N 1.041 109.889 108.800 0.080 0.000 2.442 516 G HA2 -0.072 3.885 3.960 -0.004 0.000 0.219 516 G HA3 -0.072 3.885 3.960 -0.004 0.000 0.219 516 G C 1.762 176.615 174.900 -0.079 0.000 1.141 516 G CA 0.910 46.031 45.100 0.036 0.000 0.763 516 G HN 0.599 nan 8.290 nan 0.000 0.554 517 A N -0.189 122.618 122.820 -0.022 0.000 2.014 517 A HA 0.228 4.545 4.320 -0.004 0.000 0.218 517 A C 2.059 179.587 177.584 -0.093 0.000 1.163 517 A CA 1.162 53.160 52.037 -0.064 0.000 0.652 517 A CB -0.369 18.647 19.000 0.027 0.000 0.808 517 A HN 0.336 nan 8.150 nan 0.000 0.449 518 F N 0.801 120.654 119.950 -0.162 0.000 2.098 518 F HA -0.044 4.480 4.527 -0.005 0.000 0.294 518 F C 2.289 177.942 175.800 -0.244 0.000 1.107 518 F CA 1.546 59.453 58.000 -0.155 0.000 1.234 518 F CB -0.486 38.496 39.000 -0.031 0.000 1.002 518 F HN 0.251 nan 8.300 nan 0.000 0.472 519 R N -0.101 120.074 120.500 -0.543 0.000 2.096 519 R HA -0.265 4.073 4.340 -0.004 0.000 0.240 519 R C 2.615 178.385 176.300 -0.883 0.000 1.139 519 R CA 2.085 57.543 56.100 -1.070 0.000 0.952 519 R CB -1.425 27.930 30.300 -1.575 0.000 0.854 519 R HN 0.548 nan 8.270 nan 0.000 0.436 520 c N 0.671 118.613 118.600 -1.098 0.000 2.391 520 c HA -0.141 4.426 4.570 -0.004 0.000 0.276 520 c C 2.582 176.298 174.090 -0.624 0.000 1.217 520 c CA 1.117 56.652 56.329 -1.323 0.000 1.766 520 c CB -1.241 40.594 42.510 -1.125 0.000 2.046 520 c HN 0.713 nan 8.230 nan 0.000 0.475 521 L N 0.853 121.782 121.223 -0.489 0.000 2.093 521 L HA 0.014 4.351 4.340 -0.004 0.000 0.208 521 L C 2.486 179.188 176.870 -0.280 0.000 1.085 521 L CA 2.014 56.655 54.840 -0.333 0.000 0.755 521 L CB -0.858 41.017 42.059 -0.307 0.000 0.904 521 L HN 0.278 nan 8.230 nan 0.000 0.435 522 V N -0.263 119.418 119.914 -0.389 0.000 2.427 522 V HA -0.228 3.889 4.120 -0.004 0.000 0.248 522 V C 2.375 178.409 176.094 -0.100 0.000 1.051 522 V CA 2.117 64.298 62.300 -0.199 0.000 1.048 522 V CB -0.511 31.230 31.823 -0.136 0.000 0.666 522 V HN 0.530 nan 8.190 nan 0.000 0.456 523 E N -0.804 119.301 120.200 -0.159 0.000 2.251 523 E HA 0.050 4.397 4.350 -0.004 0.000 0.194 523 E C 1.648 178.228 176.600 -0.034 0.000 0.964 523 E CA 0.445 56.806 56.400 -0.064 0.000 0.868 523 E CB 0.275 29.954 29.700 -0.035 0.000 0.828 523 E HN 0.539 nan 8.360 nan 0.000 0.481 524 K N -0.533 119.823 120.400 -0.073 0.000 2.598 524 K HA 0.174 4.491 4.320 -0.004 0.000 0.214 524 K C 0.710 177.285 176.600 -0.041 0.000 1.575 524 K CA 0.147 56.421 56.287 -0.021 0.000 1.042 524 K CB 1.478 34.006 32.500 0.047 0.000 1.338 524 K HN -0.037 nan 8.250 nan 0.000 0.590 525 G N 1.027 109.766 108.800 -0.102 0.000 2.522 525 G HA2 0.176 4.133 3.960 -0.004 0.000 0.304 525 G HA3 0.176 4.133 3.960 -0.004 0.000 0.304 525 G C -0.257 174.597 174.900 -0.077 0.000 1.210 525 G CA -0.304 44.741 45.100 -0.093 0.000 0.960 525 G HN -0.084 nan 8.290 nan 0.000 0.497 526 D N -1.466 118.893 120.400 -0.068 0.000 2.355 526 D HA 0.082 4.720 4.640 -0.004 0.000 0.206 526 D C 0.412 176.662 176.300 -0.084 0.000 1.010 526 D CA 0.456 54.429 54.000 -0.044 0.000 0.875 526 D CB 1.213 42.011 40.800 -0.004 0.000 0.966 526 D HN 0.135 nan 8.370 nan 0.000 0.512 527 V N 0.065 119.868 119.914 -0.185 0.000 2.888 527 V HA 0.696 4.813 4.120 -0.004 0.000 0.309 527 V C -1.758 174.042 176.094 -0.489 0.000 1.114 527 V CA -0.804 61.303 62.300 -0.323 0.000 0.940 527 V CB 2.006 33.636 31.823 -0.321 0.000 1.021 527 V HN 0.085 nan 8.190 nan 0.000 0.426 528 A N 5.630 128.154 122.820 -0.492 0.000 2.355 528 A HA 0.911 5.228 4.320 -0.004 0.000 0.317 528 A C -1.415 175.840 177.584 -0.548 0.000 1.094 528 A CA -0.409 51.372 52.037 -0.426 0.000 0.764 528 A CB 1.155 20.066 19.000 -0.148 0.000 1.230 528 A HN 0.737 nan 8.150 nan 0.000 0.448 529 F N 2.286 122.188 119.950 -0.081 0.000 2.361 529 F HA 0.559 5.084 4.527 -0.004 0.000 0.364 529 F C 0.479 176.325 175.800 0.077 0.000 1.117 529 F CA -0.269 57.737 58.000 0.010 0.000 1.071 529 F CB 1.749 40.754 39.000 0.008 0.000 1.188 529 F HN 0.550 nan 8.300 nan 0.000 0.464 530 V N -0.301 119.756 119.914 0.238 0.000 3.130 530 V HA 0.575 4.692 4.120 -0.004 0.000 0.308 530 V C -0.911 175.306 176.094 0.205 0.000 1.413 530 V CA -1.714 60.740 62.300 0.256 0.000 1.053 530 V CB 1.739 33.651 31.823 0.148 0.000 1.075 530 V HN 0.560 nan 8.190 nan 0.000 0.465 531 K N 0.140 120.615 120.400 0.124 0.000 2.126 531 K HA 0.448 4.766 4.320 -0.004 0.000 0.257 531 K C 1.183 177.710 176.600 -0.122 0.000 1.007 531 K CA 0.318 56.583 56.287 -0.036 0.000 0.928 531 K CB 1.367 33.601 32.500 -0.444 0.000 1.013 531 K HN 0.942 nan 8.250 nan 0.000 0.473 532 S N 0.980 116.622 115.700 -0.096 0.000 2.382 532 S HA -0.179 4.288 4.470 -0.004 0.000 0.228 532 S C 1.434 175.928 174.600 -0.176 0.000 1.027 532 S CA 0.737 58.871 58.200 -0.110 0.000 0.991 532 S CB -0.297 62.855 63.200 -0.080 0.000 0.823 532 S HN 0.649 nan 8.310 nan 0.000 0.469 533 Q N 1.044 120.702 119.800 -0.238 0.000 2.515 533 Q HA 0.088 4.426 4.340 -0.004 0.000 0.212 533 Q C 1.763 177.583 176.000 -0.300 0.000 0.970 533 Q CA 0.871 56.521 55.803 -0.255 0.000 0.941 533 Q CB -0.926 27.644 28.738 -0.280 0.000 0.998 533 Q HN 0.684 nan 8.270 nan 0.000 0.518 534 T N -0.025 114.325 114.554 -0.339 0.000 2.777 534 T HA -0.082 4.266 4.350 -0.004 0.000 0.266 534 T C 2.046 176.408 174.700 -0.564 0.000 1.040 534 T CA 1.081 62.943 62.100 -0.396 0.000 1.141 534 T CB -0.061 68.600 68.868 -0.344 0.000 0.868 534 T HN 0.071 nan 8.240 nan 0.000 0.444 535 V N 1.436 120.975 119.914 -0.624 0.000 2.295 535 V HA -0.118 4.000 4.120 -0.004 0.000 0.246 535 V C 2.480 178.334 176.094 -0.401 0.000 1.049 535 V CA 1.277 63.126 62.300 -0.751 0.000 1.024 535 V CB -0.655 30.886 31.823 -0.470 0.000 0.648 535 V HN 0.299 nan 8.190 nan 0.000 0.447 536 L N -0.238 120.831 121.223 -0.256 0.000 2.083 536 L HA -0.186 4.151 4.340 -0.004 0.000 0.209 536 L C 2.470 179.244 176.870 -0.160 0.000 1.083 536 L CA 1.798 56.542 54.840 -0.160 0.000 0.752 536 L CB -1.016 40.965 42.059 -0.130 0.000 0.899 536 L HN 0.421 nan 8.230 nan 0.000 0.433 537 Q N -1.193 118.488 119.800 -0.199 0.000 2.436 537 Q HA -0.041 4.297 4.340 -0.004 0.000 0.209 537 Q C 0.861 176.784 176.000 -0.129 0.000 0.965 537 Q CA 0.672 56.383 55.803 -0.152 0.000 0.910 537 Q CB 0.086 28.726 28.738 -0.164 0.000 0.980 537 Q HN 0.547 nan 8.270 nan 0.000 0.491 538 N N 0.164 118.766 118.700 -0.163 0.000 2.170 538 N HA 0.046 4.783 4.740 -0.004 0.000 0.222 538 N C -0.311 175.168 175.510 -0.051 0.000 1.218 538 N CA 0.291 53.283 53.050 -0.097 0.000 0.889 538 N CB 1.293 39.797 38.487 0.027 0.000 1.083 538 N HN 0.167 nan 8.380 nan 0.000 0.520 539 T N -4.034 110.492 114.554 -0.047 0.000 2.927 539 T HA 0.597 4.944 4.350 -0.004 0.000 0.286 539 T C 0.963 175.655 174.700 -0.013 0.000 1.040 539 T CA -0.172 61.943 62.100 0.025 0.000 1.010 539 T CB 2.241 71.170 68.868 0.103 0.000 1.177 539 T HN 0.059 nan 8.240 nan 0.000 0.546 540 G N -0.550 108.252 108.800 0.003 0.000 2.176 540 G HA2 0.177 4.135 3.960 -0.004 0.000 0.252 540 G HA3 0.177 4.135 3.960 -0.004 0.000 0.252 540 G C 1.210 176.094 174.900 -0.027 0.000 1.024 540 G CA 0.573 45.667 45.100 -0.011 0.000 0.755 540 G HN 2.347 nan 8.290 nan 0.000 0.507 541 G N -0.803 107.973 108.800 -0.041 0.000 2.205 541 G HA2 -0.410 3.548 3.960 -0.004 0.000 0.269 541 G HA3 -0.410 3.548 3.960 -0.004 0.000 0.269 541 G C 1.391 176.255 174.900 -0.058 0.000 0.977 541 G CA 1.518 46.586 45.100 -0.054 0.000 0.652 541 G HN 1.000 nan 8.290 nan 0.000 0.539 542 R N -0.273 120.192 120.500 -0.058 0.000 2.120 542 R HA -0.044 4.294 4.340 -0.004 0.000 0.234 542 R C 0.924 177.183 176.300 -0.068 0.000 1.123 542 R CA 1.066 57.133 56.100 -0.056 0.000 0.975 542 R CB -0.151 30.115 30.300 -0.056 0.000 0.866 542 R HN 0.399 nan 8.270 nan 0.000 0.446 543 N N 0.743 119.380 118.700 -0.106 0.000 2.444 543 N HA 0.008 4.745 4.740 -0.004 0.000 0.262 543 N C 0.047 175.446 175.510 -0.185 0.000 0.974 543 N CA -0.126 52.837 53.050 -0.145 0.000 0.933 543 N CB 1.596 39.955 38.487 -0.213 0.000 1.137 543 N HN 0.010 nan 8.380 nan 0.000 0.498 544 S N 1.526 117.151 115.700 -0.125 0.000 2.605 544 S HA 0.147 4.615 4.470 -0.004 0.000 0.217 544 S C 0.294 174.823 174.600 -0.119 0.000 0.958 544 S CA -0.252 57.885 58.200 -0.105 0.000 0.919 544 S CB -0.148 63.024 63.200 -0.048 0.000 0.780 544 S HN 0.577 nan 8.310 nan 0.000 0.507 545 E N 2.365 122.450 120.200 -0.192 0.000 2.383 545 E HA 0.145 4.493 4.350 -0.004 0.000 0.264 545 E C -1.653 174.824 176.600 -0.204 0.000 1.050 545 E CA -2.062 54.254 56.400 -0.141 0.000 0.896 545 E CB 0.418 30.091 29.700 -0.044 0.000 0.982 545 E HN 0.076 nan 8.360 nan 0.000 0.424 546 P HA -0.253 nan 4.420 nan 0.000 0.219 546 P C 1.078 178.388 177.300 0.017 0.000 1.158 546 P CA 1.586 64.699 63.100 0.022 0.000 0.895 546 P CB -0.164 31.602 31.700 0.110 0.000 0.792 547 W N -1.084 120.241 121.300 0.041 0.000 2.465 547 W HA 0.205 4.862 4.660 -0.004 0.000 0.268 547 W C 1.174 177.717 176.519 0.041 0.000 1.242 547 W CA 1.122 58.488 57.345 0.035 0.000 1.248 547 W CB -1.303 28.178 29.460 0.034 0.000 1.118 547 W HN -0.068 nan 8.180 nan 0.000 0.587 548 A N 0.380 122.712 122.820 -0.813 0.000 2.419 548 A HA 0.158 4.475 4.320 -0.004 0.000 0.233 548 A C 1.820 179.201 177.584 -0.338 0.000 1.217 548 A CA 0.245 51.844 52.037 -0.730 0.000 0.944 548 A CB -0.225 17.918 19.000 -1.429 0.000 1.025 548 A HN 0.006 nan 8.150 nan 0.000 0.524 549 K N 1.411 121.659 120.400 -0.253 0.000 2.097 549 K HA -0.116 4.201 4.320 -0.004 0.000 0.206 549 K C 0.224 176.781 176.600 -0.073 0.000 1.049 549 K CA 1.920 58.123 56.287 -0.139 0.000 0.933 549 K CB -0.112 32.329 32.500 -0.097 0.000 0.717 549 K HN 0.368 nan 8.250 nan 0.000 0.442 550 D N -0.148 120.226 120.400 -0.044 0.000 2.363 550 D HA 0.081 4.718 4.640 -0.004 0.000 0.214 550 D C -0.015 176.296 176.300 0.019 0.000 1.093 550 D CA -0.055 53.940 54.000 -0.009 0.000 0.837 550 D CB 0.159 40.959 40.800 0.000 0.000 0.948 550 D HN 0.156 nan 8.370 nan 0.000 0.507 551 L N 0.946 122.192 121.223 0.039 0.000 2.439 551 L HA 0.177 4.515 4.340 -0.004 0.000 0.269 551 L C 0.658 177.610 176.870 0.138 0.000 1.179 551 L CA 0.094 55.014 54.840 0.132 0.000 0.828 551 L CB 0.579 42.779 42.059 0.235 0.000 1.106 551 L HN -0.389 nan 8.230 nan 0.000 0.467 552 K N 2.019 122.512 120.400 0.156 0.000 2.397 552 K HA 0.125 4.442 4.320 -0.004 0.000 0.253 552 K C 0.467 177.182 176.600 0.193 0.000 0.932 552 K CA -0.477 55.880 56.287 0.117 0.000 0.795 552 K CB 1.939 34.457 32.500 0.031 0.000 1.159 552 K HN 0.597 nan 8.250 nan 0.000 0.424 553 E N 1.809 122.121 120.200 0.187 0.000 2.253 553 E HA -0.274 4.073 4.350 -0.004 0.000 0.202 553 E C 0.050 176.755 176.600 0.175 0.000 1.014 553 E CA 1.945 58.473 56.400 0.213 0.000 0.823 553 E CB 0.320 30.075 29.700 0.092 0.000 0.736 553 E HN 0.516 nan 8.360 nan 0.000 0.478 554 E N 0.346 120.585 120.200 0.066 0.000 2.435 554 E HA -0.069 4.279 4.350 -0.004 0.000 0.195 554 E C 0.959 177.507 176.600 -0.087 0.000 1.029 554 E CA 0.784 57.187 56.400 0.005 0.000 0.865 554 E CB 0.205 29.899 29.700 -0.010 0.000 0.833 554 E HN 0.326 nan 8.360 nan 0.000 0.510 555 D N -0.393 119.871 120.400 -0.227 0.000 2.363 555 D HA -0.014 4.623 4.640 -0.004 0.000 0.226 555 D C -0.381 175.407 176.300 -0.853 0.000 1.020 555 D CA 0.631 54.296 54.000 -0.558 0.000 0.892 555 D CB 0.123 40.449 40.800 -0.791 0.000 0.900 555 D HN 0.095 nan 8.370 nan 0.000 0.531 556 F N 0.245 120.235 119.950 0.067 0.000 2.593 556 F HA 0.423 4.948 4.527 -0.004 0.000 0.320 556 F C 0.615 176.444 175.800 0.048 0.000 1.060 556 F CA -0.989 57.059 58.000 0.078 0.000 0.940 556 F CB 1.774 40.861 39.000 0.144 0.000 1.268 556 F HN -0.378 nan 8.300 nan 0.000 0.475 557 E N 1.053 121.392 120.200 0.230 0.000 2.423 557 E HA 0.675 5.023 4.350 -0.004 0.000 0.269 557 E C -1.506 175.165 176.600 0.118 0.000 0.948 557 E CA -1.024 55.457 56.400 0.133 0.000 0.802 557 E CB 2.981 32.731 29.700 0.082 0.000 1.339 557 E HN 0.354 nan 8.360 nan 0.000 0.445 558 L N 1.120 122.388 121.223 0.076 0.000 2.330 558 L HA 0.505 4.842 4.340 -0.004 0.000 0.271 558 L C -0.568 176.333 176.870 0.050 0.000 1.013 558 L CA -0.992 53.879 54.840 0.052 0.000 0.816 558 L CB 0.953 43.031 42.059 0.030 0.000 1.287 558 L HN 0.264 nan 8.230 nan 0.000 0.435 559 L N 1.395 122.649 121.223 0.052 0.000 2.264 559 L HA 0.389 4.727 4.340 -0.004 0.000 0.289 559 L C -0.556 176.291 176.870 -0.038 0.000 1.044 559 L CA -0.481 54.407 54.840 0.080 0.000 0.807 559 L CB 1.372 43.570 42.059 0.233 0.000 1.192 559 L HN 0.652 nan 8.230 nan 0.000 0.425 560 c N 3.123 121.695 118.600 -0.047 0.000 2.398 560 c HA 0.248 4.815 4.570 -0.004 0.000 0.364 560 c C 2.030 175.976 174.090 -0.240 0.000 1.219 560 c CA -0.727 55.511 56.329 -0.151 0.000 2.312 560 c CB 1.123 43.580 42.510 -0.088 0.000 2.428 560 c HN 0.831 nan 8.230 nan 0.000 0.564 561 L N 1.533 122.517 121.223 -0.397 0.000 2.127 561 L HA -0.148 4.189 4.340 -0.004 0.000 0.211 561 L C 2.012 178.808 176.870 -0.125 0.000 1.089 561 L CA 1.628 56.170 54.840 -0.497 0.000 0.757 561 L CB -0.422 41.388 42.059 -0.415 0.000 0.899 561 L HN 0.825 nan 8.230 nan 0.000 0.434 562 D N -0.789 119.570 120.400 -0.068 0.000 2.352 562 D HA 0.029 4.667 4.640 -0.004 0.000 0.232 562 D C 1.442 177.783 176.300 0.068 0.000 1.055 562 D CA 0.804 54.812 54.000 0.012 0.000 0.891 562 D CB 0.145 40.938 40.800 -0.012 0.000 0.897 562 D HN 0.295 nan 8.370 nan 0.000 0.529 563 G N -0.411 108.458 108.800 0.116 0.000 2.234 563 G HA2 -0.285 3.672 3.960 -0.004 0.000 0.235 563 G HA3 -0.285 3.672 3.960 -0.004 0.000 0.235 563 G C 0.642 175.605 174.900 0.104 0.000 0.997 563 G CA 0.407 45.596 45.100 0.149 0.000 0.623 563 G HN 0.796 nan 8.290 nan 0.000 0.514 564 T N -1.161 113.431 114.554 0.062 0.000 2.770 564 T HA 0.726 5.073 4.350 -0.004 0.000 0.281 564 T C 0.305 175.035 174.700 0.050 0.000 0.981 564 T CA -0.031 62.097 62.100 0.047 0.000 0.955 564 T CB 1.548 70.430 68.868 0.024 0.000 1.060 564 T HN 0.578 nan 8.240 nan 0.000 0.531 565 R N -0.093 120.431 120.500 0.041 0.000 2.744 565 R HA 0.701 5.039 4.340 -0.004 0.000 0.279 565 R C -0.707 175.612 176.300 0.031 0.000 0.977 565 R CA -0.992 55.134 56.100 0.043 0.000 0.906 565 R CB 2.203 32.534 30.300 0.051 0.000 1.197 565 R HN 0.593 nan 8.270 nan 0.000 0.463 566 K N 1.271 121.691 120.400 0.033 0.000 2.536 566 K HA 0.441 4.759 4.320 -0.004 0.000 0.269 566 K C -2.796 173.827 176.600 0.039 0.000 0.965 566 K CA -2.144 54.160 56.287 0.029 0.000 0.860 566 K CB 2.567 35.080 32.500 0.022 0.000 1.423 566 K HN 0.272 nan 8.250 nan 0.000 0.438 567 P HA 0.013 nan 4.420 nan 0.000 0.272 567 P C 0.736 178.063 177.300 0.045 0.000 1.230 567 P CA -0.332 62.794 63.100 0.043 0.000 0.788 567 P CB 0.592 32.311 31.700 0.031 0.000 0.949 568 V N 1.452 121.400 119.914 0.056 0.000 2.720 568 V HA -0.203 3.914 4.120 -0.004 0.000 0.256 568 V C 1.958 178.063 176.094 0.018 0.000 1.082 568 V CA 2.597 64.921 62.300 0.039 0.000 1.101 568 V CB -1.329 30.524 31.823 0.051 0.000 0.693 568 V HN 0.702 nan 8.190 nan 0.000 0.479 569 S N -0.950 114.762 115.700 0.020 0.000 2.607 569 S HA 0.002 4.469 4.470 -0.004 0.000 0.224 569 S C 1.271 175.885 174.600 0.023 0.000 0.969 569 S CA 0.489 58.696 58.200 0.010 0.000 0.927 569 S CB -0.111 63.093 63.200 0.007 0.000 0.772 569 S HN 0.638 nan 8.310 nan 0.000 0.533 570 E N 0.646 120.867 120.200 0.036 0.000 2.501 570 E HA 0.404 4.751 4.350 -0.004 0.000 0.200 570 E C 1.730 178.380 176.600 0.083 0.000 1.016 570 E CA 0.353 56.788 56.400 0.057 0.000 0.921 570 E CB 0.445 30.171 29.700 0.044 0.000 1.034 570 E HN 0.566 nan 8.360 nan 0.000 0.468 571 A N 1.258 124.121 122.820 0.073 0.000 1.915 571 A HA -0.303 4.014 4.320 -0.004 0.000 0.220 571 A C 2.059 179.750 177.584 0.179 0.000 1.198 571 A CA 1.995 54.087 52.037 0.091 0.000 0.647 571 A CB -0.999 18.025 19.000 0.040 0.000 0.825 571 A HN 0.441 nan 8.150 nan 0.000 0.456 572 H N 0.109 119.219 119.070 0.065 0.000 2.400 572 H HA -0.148 4.405 4.556 -0.004 0.000 0.295 572 H C 0.573 176.009 175.328 0.180 0.000 1.118 572 H CA 1.900 58.001 56.048 0.089 0.000 1.256 572 H CB 0.027 29.803 29.762 0.024 0.000 1.365 572 H HN 0.498 nan 8.280 nan 0.000 0.502 573 N N -0.809 117.977 118.700 0.142 0.000 2.204 573 N HA 0.043 4.780 4.740 -0.004 0.000 0.219 573 N C -0.280 175.206 175.510 -0.040 0.000 1.151 573 N CA 0.195 53.263 53.050 0.030 0.000 0.867 573 N CB 0.607 39.133 38.487 0.065 0.000 1.043 573 N HN 0.151 nan 8.380 nan 0.000 0.516 574 c N 2.553 121.149 118.600 -0.007 0.000 3.319 574 c HA 0.219 4.787 4.570 -0.004 0.000 0.200 574 c C -0.663 173.396 174.090 -0.052 0.000 1.332 574 c CA -0.523 55.761 56.329 -0.076 0.000 1.170 574 c CB -1.283 41.209 42.510 -0.030 0.000 1.855 574 c HN 0.487 nan 8.230 nan 0.000 0.593 575 H N 0.612 119.606 119.070 -0.127 0.000 2.834 575 H HA 0.519 5.072 4.556 -0.004 0.000 0.369 575 H C 0.037 175.258 175.328 -0.179 0.000 1.174 575 H CA -0.838 55.133 56.048 -0.130 0.000 1.165 575 H CB 0.869 30.567 29.762 -0.107 0.000 1.820 575 H HN 0.305 nan 8.280 nan 0.000 0.558 576 L N 0.303 121.479 121.223 -0.079 0.000 2.049 576 L HA 0.316 4.653 4.340 -0.004 0.000 0.203 576 L C 1.095 177.926 176.870 -0.064 0.000 1.074 576 L CA 1.389 56.122 54.840 -0.178 0.000 0.749 576 L CB -0.225 41.759 42.059 -0.125 0.000 0.907 576 L HN 0.812 nan 8.230 nan 0.000 0.439 577 A N -1.030 121.862 122.820 0.119 0.000 2.483 577 A HA 0.531 4.848 4.320 -0.004 0.000 0.294 577 A C -1.447 176.170 177.584 0.056 0.000 1.077 577 A CA -0.722 51.390 52.037 0.126 0.000 0.633 577 A CB 0.924 19.936 19.000 0.020 0.000 1.318 577 A HN -0.053 nan 8.150 nan 0.000 0.455 578 K N -0.264 120.112 120.400 -0.040 0.000 2.098 578 K HA 0.733 5.050 4.320 -0.004 0.000 0.258 578 K C -0.382 176.068 176.600 -0.251 0.000 0.973 578 K CA 0.106 56.290 56.287 -0.172 0.000 0.898 578 K CB 1.907 34.319 32.500 -0.146 0.000 1.057 578 K HN 1.080 nan 8.250 nan 0.000 0.447 579 A N 3.316 125.866 122.820 -0.450 0.000 2.359 579 A HA 0.508 4.825 4.320 -0.004 0.000 0.303 579 A C -2.704 174.479 177.584 -0.668 0.000 1.066 579 A CA -1.887 49.737 52.037 -0.688 0.000 0.730 579 A CB 1.005 19.349 19.000 -1.094 0.000 1.211 579 A HN 0.384 nan 8.150 nan 0.000 0.439 580 P HA 0.114 nan 4.420 nan 0.000 0.269 580 P C -0.331 176.990 177.300 0.036 0.000 1.209 580 P CA -0.098 62.807 63.100 -0.324 0.000 0.776 580 P CB 0.496 31.911 31.700 -0.475 0.000 0.876 581 N N 0.882 119.760 118.700 0.296 0.000 2.381 581 N HA 0.016 4.753 4.740 -0.004 0.000 0.241 581 N C 0.313 176.269 175.510 0.743 0.000 1.279 581 N CA 0.235 53.693 53.050 0.680 0.000 0.896 581 N CB -0.277 38.494 38.487 0.473 0.000 1.118 581 N HN 0.476 nan 8.380 nan 0.000 0.438 582 H N -0.424 118.989 119.070 0.572 0.000 2.852 582 H HA 0.386 4.939 4.556 -0.004 0.000 0.362 582 H C -0.228 175.311 175.328 0.352 0.000 1.122 582 H CA -0.337 55.973 56.048 0.438 0.000 1.419 582 H CB 0.630 30.637 29.762 0.408 0.000 1.401 582 H HN 0.551 nan 8.280 nan 0.000 0.609 583 A N 2.177 125.218 122.820 0.369 0.000 2.539 583 A HA 0.438 4.755 4.320 -0.004 0.000 0.296 583 A C -0.832 176.844 177.584 0.153 0.000 1.073 583 A CA -0.700 51.430 52.037 0.155 0.000 0.700 583 A CB 1.311 20.224 19.000 -0.146 0.000 1.296 583 A HN 0.428 nan 8.150 nan 0.000 0.405 584 V N 1.619 121.614 119.914 0.135 0.000 2.583 584 V HA 0.498 4.616 4.120 -0.004 0.000 0.287 584 V C 0.391 176.500 176.094 0.025 0.000 1.051 584 V CA -0.062 62.318 62.300 0.132 0.000 1.010 584 V CB 0.986 32.955 31.823 0.242 0.000 0.988 584 V HN 1.132 nan 8.190 nan 0.000 0.478 585 V N 2.046 121.943 119.914 -0.030 0.000 2.960 585 V HA 0.991 5.108 4.120 -0.004 0.000 0.315 585 V C -0.334 175.703 176.094 -0.093 0.000 1.087 585 V CA -0.193 62.078 62.300 -0.048 0.000 0.982 585 V CB 2.002 33.803 31.823 -0.036 0.000 1.039 585 V HN 0.816 nan 8.190 nan 0.000 0.437 586 S N 0.882 116.543 115.700 -0.065 0.000 2.790 586 S HA 0.656 5.123 4.470 -0.004 0.000 0.292 586 S C -0.843 173.728 174.600 -0.048 0.000 1.197 586 S CA -1.036 57.120 58.200 -0.073 0.000 0.851 586 S CB 1.876 65.046 63.200 -0.051 0.000 1.217 586 S HN 0.930 nan 8.310 nan 0.000 0.526 587 R N 1.043 121.517 120.500 -0.043 0.000 2.532 587 R HA 0.456 4.794 4.340 -0.004 0.000 0.272 587 R C 1.041 177.332 176.300 -0.016 0.000 1.032 587 R CA -0.798 55.285 56.100 -0.029 0.000 1.089 587 R CB 0.480 30.762 30.300 -0.030 0.000 1.098 587 R HN 0.498 nan 8.270 nan 0.000 0.526 588 K N 1.631 122.026 120.400 -0.009 0.000 2.059 588 K HA -0.252 4.065 4.320 -0.004 0.000 0.212 588 K C 1.454 178.052 176.600 -0.004 0.000 1.050 588 K CA 2.256 58.542 56.287 -0.002 0.000 0.927 588 K CB -0.218 32.281 32.500 -0.001 0.000 0.714 588 K HN 0.776 nan 8.250 nan 0.000 0.447 589 D N 1.028 121.423 120.400 -0.008 0.000 2.116 589 D HA -0.234 4.403 4.640 -0.004 0.000 0.193 589 D C 1.493 177.790 176.300 -0.005 0.000 0.998 589 D CA 1.530 55.526 54.000 -0.007 0.000 0.836 589 D CB -0.234 40.560 40.800 -0.010 0.000 0.951 589 D HN 0.128 nan 8.370 nan 0.000 0.449 590 K N -0.115 120.280 120.400 -0.008 0.000 2.387 590 K HA 0.331 4.649 4.320 -0.004 0.000 0.198 590 K C 1.800 178.402 176.600 0.004 0.000 1.022 590 K CA 0.327 56.611 56.287 -0.005 0.000 1.128 590 K CB 0.304 32.796 32.500 -0.013 0.000 0.853 590 K HN 0.185 nan 8.250 nan 0.000 0.523 591 A N 1.179 124.003 122.820 0.006 0.000 1.873 591 A HA -0.233 4.085 4.320 -0.004 0.000 0.218 591 A C 2.293 179.894 177.584 0.028 0.000 1.193 591 A CA 2.146 54.192 52.037 0.015 0.000 0.629 591 A CB -0.885 18.123 19.000 0.014 0.000 0.826 591 A HN 0.412 nan 8.150 nan 0.000 0.447 592 A N -0.941 121.894 122.820 0.025 0.000 1.859 592 A HA -0.272 4.046 4.320 -0.004 0.000 0.217 592 A C 2.488 180.094 177.584 0.037 0.000 1.198 592 A CA 2.045 54.100 52.037 0.031 0.000 0.629 592 A CB -1.631 17.383 19.000 0.024 0.000 0.830 592 A HN 1.056 nan 8.150 nan 0.000 0.446 593 c N -0.855 117.762 118.600 0.029 0.000 2.349 593 c HA -0.169 4.398 4.570 -0.004 0.000 0.274 593 c C 2.664 176.784 174.090 0.050 0.000 1.178 593 c CA 1.698 58.046 56.329 0.031 0.000 1.769 593 c CB -1.569 40.952 42.510 0.019 0.000 2.047 593 c HN 0.446 nan 8.230 nan 0.000 0.448 594 V N 1.474 121.421 119.914 0.055 0.000 2.287 594 V HA -0.253 3.865 4.120 -0.004 0.000 0.248 594 V C 2.513 178.684 176.094 0.127 0.000 1.053 594 V CA 2.542 64.897 62.300 0.092 0.000 1.027 594 V CB -0.959 30.908 31.823 0.073 0.000 0.646 594 V HN 0.683 nan 8.190 nan 0.000 0.447 595 K N -0.332 120.129 120.400 0.102 0.000 1.972 595 K HA -0.339 3.978 4.320 -0.004 0.000 0.227 595 K C 2.339 179.005 176.600 0.111 0.000 1.046 595 K CA 2.319 58.671 56.287 0.107 0.000 1.013 595 K CB -0.469 32.076 32.500 0.074 0.000 0.741 595 K HN 0.254 nan 8.250 nan 0.000 0.446 596 Q N 0.679 120.529 119.800 0.083 0.000 2.124 596 Q HA -0.247 4.091 4.340 -0.004 0.000 0.215 596 Q C 1.801 177.854 176.000 0.089 0.000 1.015 596 Q CA 2.298 58.146 55.803 0.076 0.000 0.890 596 Q CB -0.243 28.529 28.738 0.055 0.000 0.966 596 Q HN 0.317 nan 8.270 nan 0.000 0.412 597 K N -0.335 120.120 120.400 0.092 0.000 2.211 597 K HA -0.041 4.276 4.320 -0.004 0.000 0.203 597 K C 2.250 178.938 176.600 0.146 0.000 1.050 597 K CA 0.758 57.102 56.287 0.094 0.000 0.945 597 K CB -0.309 32.229 32.500 0.063 0.000 0.732 597 K HN 0.318 nan 8.250 nan 0.000 0.451 598 L N 0.471 121.807 121.223 0.190 0.000 2.049 598 L HA -0.064 4.274 4.340 -0.004 0.000 0.203 598 L C 2.476 179.467 176.870 0.203 0.000 1.074 598 L CA 0.703 55.698 54.840 0.258 0.000 0.749 598 L CB -0.491 41.767 42.059 0.333 0.000 0.907 598 L HN 0.043 nan 8.230 nan 0.000 0.439 599 L N -0.144 121.175 121.223 0.159 0.000 2.043 599 L HA -0.289 4.048 4.340 -0.004 0.000 0.212 599 L C 2.252 179.195 176.870 0.122 0.000 1.075 599 L CA 1.387 56.304 54.840 0.127 0.000 0.752 599 L CB -0.681 41.437 42.059 0.098 0.000 0.891 599 L HN 0.331 nan 8.230 nan 0.000 0.432 600 D N 0.016 120.488 120.400 0.120 0.000 2.097 600 D HA -0.155 4.483 4.640 -0.004 0.000 0.195 600 D C 2.340 178.739 176.300 0.165 0.000 0.989 600 D CA 1.117 55.188 54.000 0.118 0.000 0.827 600 D CB -0.286 40.576 40.800 0.103 0.000 0.966 600 D HN 0.215 nan 8.370 nan 0.000 0.456 601 L N 0.398 121.744 121.223 0.205 0.000 2.131 601 L HA -0.180 4.157 4.340 -0.004 0.000 0.210 601 L C 2.489 179.548 176.870 0.315 0.000 1.092 601 L CA 0.908 55.934 54.840 0.309 0.000 0.759 601 L CB -0.277 41.978 42.059 0.326 0.000 0.903 601 L HN 0.058 nan 8.230 nan 0.000 0.435 602 Q N -0.328 119.584 119.800 0.187 0.000 2.181 602 Q HA -0.191 4.146 4.340 -0.004 0.000 0.205 602 Q C 2.204 178.260 176.000 0.093 0.000 0.980 602 Q CA 1.428 57.295 55.803 0.107 0.000 0.862 602 Q CB 0.088 28.899 28.738 0.122 0.000 0.905 602 Q HN 0.358 nan 8.270 nan 0.000 0.429 603 V N 0.790 120.764 119.914 0.101 0.000 2.407 603 V HA -0.226 3.892 4.120 -0.004 0.000 0.248 603 V C 1.505 177.596 176.094 -0.005 0.000 1.055 603 V CA 2.077 64.407 62.300 0.049 0.000 1.049 603 V CB -0.285 31.569 31.823 0.052 0.000 0.662 603 V HN 0.385 nan 8.190 nan 0.000 0.455 604 E N -2.156 118.045 120.200 0.001 0.000 2.498 604 E HA 0.168 4.515 4.350 -0.004 0.000 0.203 604 E C 0.725 176.982 176.600 -0.572 0.000 1.013 604 E CA 0.164 56.391 56.400 -0.288 0.000 0.927 604 E CB 0.480 29.943 29.700 -0.394 0.000 1.012 604 E HN 0.651 nan 8.360 nan 0.000 0.482 605 F N -0.806 119.115 119.950 -0.048 0.000 2.915 605 F HA 0.268 4.793 4.527 -0.004 0.000 0.347 605 F C 1.146 176.760 175.800 -0.311 0.000 1.104 605 F CA -0.562 57.367 58.000 -0.119 0.000 1.126 605 F CB 0.943 39.924 39.000 -0.032 0.000 1.145 605 F HN -0.084 nan 8.300 nan 0.000 0.541 606 G N 0.684 109.416 108.800 -0.113 0.000 2.531 606 G HA2 0.065 4.022 3.960 -0.004 0.000 0.253 606 G HA3 0.065 4.022 3.960 -0.004 0.000 0.253 606 G C 0.961 175.859 174.900 -0.004 0.000 1.439 606 G CA 0.301 45.317 45.100 -0.139 0.000 1.056 606 G HN 0.237 nan 8.290 nan 0.000 0.555 607 N N -0.748 118.034 118.700 0.137 0.000 2.069 607 N HA -0.217 4.520 4.740 -0.004 0.000 0.196 607 N C 1.731 177.245 175.510 0.006 0.000 1.024 607 N CA 2.858 55.957 53.050 0.082 0.000 0.869 607 N CB -1.220 37.308 38.487 0.067 0.000 1.035 607 N HN 0.341 nan 8.380 nan 0.000 0.434 608 T N 0.264 114.813 114.554 -0.008 0.000 2.684 608 T HA -0.147 4.201 4.350 -0.004 0.000 0.267 608 T C 0.423 175.086 174.700 -0.063 0.000 1.032 608 T CA 1.362 63.440 62.100 -0.036 0.000 1.155 608 T CB -0.679 68.164 68.868 -0.041 0.000 0.857 608 T HN 0.199 nan 8.240 nan 0.000 0.457 609 V N 1.989 121.851 119.914 -0.087 0.000 2.486 609 V HA 0.064 4.182 4.120 -0.004 0.000 0.290 609 V C 1.505 177.545 176.094 -0.090 0.000 0.991 609 V CA 0.238 62.473 62.300 -0.108 0.000 1.142 609 V CB 0.012 31.756 31.823 -0.132 0.000 0.926 609 V HN 0.489 nan 8.190 nan 0.000 0.472 610 A N 4.147 126.919 122.820 -0.081 0.000 1.929 610 A HA -0.018 4.299 4.320 -0.004 0.000 0.216 610 A C 1.021 178.556 177.584 -0.081 0.000 1.176 610 A CA 1.125 53.121 52.037 -0.069 0.000 0.628 610 A CB -0.067 18.899 19.000 -0.057 0.000 0.816 610 A HN 0.795 nan 8.150 nan 0.000 0.444 611 D N -2.755 117.591 120.400 -0.091 0.000 2.505 611 D HA 0.449 5.086 4.640 -0.004 0.000 0.249 611 D C 0.150 176.366 176.300 -0.140 0.000 1.082 611 D CA -0.489 53.447 54.000 -0.106 0.000 0.839 611 D CB 1.466 42.219 40.800 -0.079 0.000 1.317 611 D HN 0.028 nan 8.370 nan 0.000 0.497 612 c N 1.612 120.084 118.600 -0.213 0.000 2.780 612 c HA 0.151 4.719 4.570 -0.004 0.000 0.267 612 c C 2.233 176.192 174.090 -0.218 0.000 1.266 612 c CA -0.058 56.102 56.329 -0.283 0.000 1.709 612 c CB -0.620 41.563 42.510 -0.545 0.000 1.975 612 c HN 0.637 nan 8.230 nan 0.000 0.582 613 S N 1.123 116.729 115.700 -0.157 0.000 2.501 613 S HA -0.060 4.408 4.470 -0.004 0.000 0.220 613 S C 2.087 176.668 174.600 -0.032 0.000 0.997 613 S CA 1.210 59.363 58.200 -0.079 0.000 0.919 613 S CB -0.020 63.145 63.200 -0.059 0.000 0.778 613 S HN 0.840 nan 8.310 nan 0.000 0.523 614 S N 0.843 116.520 115.700 -0.039 0.000 2.355 614 S HA 0.218 4.686 4.470 -0.004 0.000 0.216 614 S C 0.796 175.405 174.600 0.016 0.000 1.037 614 S CA 0.083 58.277 58.200 -0.011 0.000 0.955 614 S CB -0.108 63.078 63.200 -0.024 0.000 0.877 614 S HN 0.317 nan 8.310 nan 0.000 0.488 615 K N -0.207 120.194 120.400 0.000 0.000 2.185 615 K HA 0.436 4.754 4.320 -0.004 0.000 0.240 615 K C -1.378 175.282 176.600 0.100 0.000 0.983 615 K CA -1.047 55.270 56.287 0.050 0.000 0.873 615 K CB 1.113 33.597 32.500 -0.027 0.000 1.118 615 K HN 0.222 nan 8.250 nan 0.000 0.441 616 F N 1.744 121.779 119.950 0.141 0.000 2.443 616 F HA 0.261 4.786 4.527 -0.004 0.000 0.353 616 F C -0.787 175.128 175.800 0.191 0.000 1.101 616 F CA 0.030 58.152 58.000 0.204 0.000 1.226 616 F CB 0.589 39.777 39.000 0.314 0.000 1.140 616 F HN 0.316 nan 8.300 nan 0.000 0.557 617 c N 8.235 126.261 118.600 -0.956 0.000 2.346 617 c HA 0.299 4.866 4.570 -0.004 0.000 0.326 617 c C 1.350 174.816 174.090 -1.039 0.000 1.224 617 c CA -0.740 55.172 56.329 -0.694 0.000 1.408 617 c CB 0.821 43.103 42.510 -0.379 0.000 2.089 617 c HN 1.061 nan 8.230 nan 0.000 0.456 618 M N 1.658 120.740 119.600 -0.862 0.000 2.065 618 M HA -0.062 4.416 4.480 -0.004 0.000 0.259 618 M C 0.759 176.678 176.300 -0.636 0.000 1.069 618 M CA 2.260 56.978 55.300 -0.970 0.000 1.110 618 M CB -0.128 31.573 32.600 -1.497 0.000 1.328 618 M HN 0.676 nan 8.290 nan 0.000 0.405 619 F N -1.678 118.085 119.950 -0.312 0.000 2.731 619 F HA 0.157 4.682 4.527 -0.004 0.000 0.304 619 F C 0.544 176.293 175.800 -0.086 0.000 1.133 619 F CA -0.168 57.721 58.000 -0.186 0.000 1.380 619 F CB -1.458 37.426 39.000 -0.193 0.000 1.079 619 F HN 0.110 nan 8.300 nan 0.000 0.550 620 H N -0.481 118.520 119.070 -0.114 0.000 2.469 620 H HA 0.578 5.131 4.556 -0.004 0.000 0.342 620 H C -0.585 174.684 175.328 -0.099 0.000 1.115 620 H CA -0.800 55.188 56.048 -0.099 0.000 1.204 620 H CB 1.569 31.234 29.762 -0.162 0.000 1.492 620 H HN -0.071 nan 8.280 nan 0.000 0.499 621 S N 3.885 119.224 115.700 -0.601 0.000 2.521 621 S HA 0.225 4.692 4.470 -0.004 0.000 0.295 621 S C 0.877 175.327 174.600 -0.250 0.000 1.098 621 S CA -0.883 57.159 58.200 -0.263 0.000 0.999 621 S CB 1.562 64.703 63.200 -0.099 0.000 1.034 621 S HN 0.881 nan 8.310 nan 0.000 0.483 622 K N 2.218 122.596 120.400 -0.038 0.000 2.044 622 K HA -0.085 4.233 4.320 -0.004 0.000 0.210 622 K C 1.119 177.720 176.600 0.001 0.000 1.049 622 K CA 2.059 58.366 56.287 0.034 0.000 0.927 622 K CB -0.331 32.228 32.500 0.099 0.000 0.713 622 K HN 0.720 nan 8.250 nan 0.000 0.443 623 T N 0.050 114.597 114.554 -0.012 0.000 3.130 623 T HA 0.161 4.508 4.350 -0.004 0.000 0.206 623 T C -0.402 174.285 174.700 -0.022 0.000 0.785 623 T CA -0.148 61.936 62.100 -0.027 0.000 1.861 623 T CB 0.346 69.150 68.868 -0.106 0.000 2.815 623 T HN -0.088 nan 8.240 nan 0.000 0.379 624 K N 2.261 122.667 120.400 0.009 0.000 2.426 624 K HA 0.347 4.664 4.320 -0.004 0.000 0.254 624 K C -1.258 175.385 176.600 0.072 0.000 0.936 624 K CA -0.425 55.883 56.287 0.036 0.000 0.801 624 K CB 1.497 34.046 32.500 0.080 0.000 1.139 624 K HN 0.442 nan 8.250 nan 0.000 0.424 625 D N 1.266 121.710 120.400 0.073 0.000 2.772 625 D HA -0.191 4.447 4.640 -0.004 0.000 0.233 625 D C -0.370 176.031 176.300 0.168 0.000 1.143 625 D CA 0.757 54.838 54.000 0.134 0.000 0.700 625 D CB -1.137 39.759 40.800 0.160 0.000 1.076 625 D HN 0.403 nan 8.370 nan 0.000 0.430 626 L N 0.333 121.641 121.223 0.142 0.000 2.360 626 L HA 0.223 4.560 4.340 -0.004 0.000 0.276 626 L C 2.105 179.074 176.870 0.165 0.000 1.121 626 L CA -0.541 54.394 54.840 0.160 0.000 0.845 626 L CB 0.440 42.582 42.059 0.138 0.000 1.143 626 L HN 0.178 nan 8.230 nan 0.000 0.452 627 L N 0.991 122.302 121.223 0.148 0.000 4.373 627 L HA -0.354 3.983 4.340 -0.004 0.000 0.371 627 L C -0.009 176.757 176.870 -0.173 0.000 1.222 627 L CA 1.604 56.458 54.840 0.024 0.000 2.643 627 L CB -1.393 40.589 42.059 -0.128 0.000 1.094 627 L HN 0.408 nan 8.230 nan 0.000 0.692 628 F N -1.096 119.001 119.950 0.245 0.000 2.611 628 F HA 0.602 5.127 4.527 -0.004 0.000 0.324 628 F C 0.893 176.817 175.800 0.207 0.000 1.061 628 F CA -0.853 57.311 58.000 0.272 0.000 0.954 628 F CB 0.972 40.163 39.000 0.319 0.000 1.301 628 F HN -0.220 nan 8.300 nan 0.000 0.482 629 R N 1.189 121.923 120.500 0.390 0.000 2.401 629 R HA 0.043 4.380 4.340 -0.004 0.000 0.299 629 R C 0.321 176.705 176.300 0.140 0.000 1.064 629 R CA -0.082 56.131 56.100 0.189 0.000 1.000 629 R CB 0.316 30.631 30.300 0.025 0.000 0.973 629 R HN 0.602 nan 8.270 nan 0.000 0.438 630 D N 1.930 122.374 120.400 0.074 0.000 2.265 630 D HA -0.164 4.473 4.640 -0.004 0.000 0.208 630 D C 0.697 176.996 176.300 -0.001 0.000 0.977 630 D CA 1.343 55.361 54.000 0.029 0.000 0.871 630 D CB 0.055 40.834 40.800 -0.034 0.000 0.925 630 D HN 0.600 nan 8.370 nan 0.000 0.485 631 D N -0.450 119.921 120.400 -0.047 0.000 2.325 631 D HA -0.033 4.604 4.640 -0.004 0.000 0.225 631 D C 0.036 176.353 176.300 0.027 0.000 1.096 631 D CA -0.087 53.882 54.000 -0.052 0.000 0.844 631 D CB -0.682 40.022 40.800 -0.160 0.000 0.925 631 D HN -0.193 nan 8.370 nan 0.000 0.513 632 T N 0.657 115.193 114.554 -0.031 0.000 2.870 632 T HA 0.118 4.466 4.350 -0.004 0.000 0.300 632 T C 0.928 175.299 174.700 -0.548 0.000 0.989 632 T CA -0.178 61.745 62.100 -0.295 0.000 1.139 632 T CB 1.782 70.304 68.868 -0.578 0.000 0.920 632 T HN -0.142 nan 8.240 nan 0.000 0.537 633 K N 1.015 121.111 120.400 -0.507 0.000 2.216 633 K HA 0.355 4.672 4.320 -0.004 0.000 0.207 633 K C 0.324 176.685 176.600 -0.398 0.000 1.041 633 K CA 0.391 56.471 56.287 -0.345 0.000 0.966 633 K CB 0.352 32.738 32.500 -0.191 0.000 0.955 633 K HN 0.624 nan 8.250 nan 0.000 0.468 634 c N 0.552 118.904 118.600 -0.414 0.000 2.802 634 c HA 0.540 5.108 4.570 -0.004 0.000 0.307 634 c C -0.782 173.152 174.090 -0.260 0.000 1.222 634 c CA -1.188 54.997 56.329 -0.240 0.000 1.580 634 c CB 1.148 43.590 42.510 -0.114 0.000 2.119 634 c HN 0.258 nan 8.230 nan 0.000 0.479 635 L N 3.368 124.553 121.223 -0.065 0.000 2.259 635 L HA 0.521 4.859 4.340 -0.004 0.000 0.288 635 L C 0.024 176.910 176.870 0.027 0.000 1.051 635 L CA -0.180 54.667 54.840 0.012 0.000 0.824 635 L CB 0.528 42.676 42.059 0.148 0.000 1.206 635 L HN 0.606 nan 8.230 nan 0.000 0.429 636 V N -0.265 119.649 119.914 0.001 0.000 2.483 636 V HA 0.378 4.496 4.120 -0.004 0.000 0.295 636 V C 0.178 176.293 176.094 0.033 0.000 1.035 636 V CA -0.930 61.380 62.300 0.015 0.000 0.896 636 V CB 1.849 33.671 31.823 -0.002 0.000 0.986 636 V HN 0.707 nan 8.190 nan 0.000 0.447 637 D N 2.616 123.040 120.400 0.039 0.000 2.478 637 D HA -0.007 4.631 4.640 -0.004 0.000 0.234 637 D C 0.723 177.048 176.300 0.043 0.000 1.154 637 D CA 0.280 54.304 54.000 0.041 0.000 0.874 637 D CB 1.131 41.955 40.800 0.040 0.000 1.198 637 D HN 0.703 nan 8.370 nan 0.000 0.455 638 L N 2.715 123.963 121.223 0.041 0.000 2.591 638 L HA 0.119 4.456 4.340 -0.004 0.000 0.228 638 L C 1.033 177.947 176.870 0.075 0.000 1.133 638 L CA -0.139 54.738 54.840 0.063 0.000 0.880 638 L CB -0.175 41.906 42.059 0.037 0.000 1.033 638 L HN 0.478 nan 8.230 nan 0.000 0.450 639 R N 0.731 121.264 120.500 0.054 0.000 3.158 639 R HA -0.245 4.093 4.340 -0.004 0.000 0.244 639 R C 1.097 177.427 176.300 0.050 0.000 0.900 639 R CA 0.324 56.453 56.100 0.048 0.000 0.618 639 R CB -2.087 28.240 30.300 0.046 0.000 1.061 639 R HN 0.639 nan 8.270 nan 0.000 0.471 640 G N -0.467 108.362 108.800 0.048 0.000 2.217 640 G HA2 -0.327 3.631 3.960 -0.004 0.000 0.246 640 G HA3 -0.327 3.631 3.960 -0.004 0.000 0.246 640 G C 0.223 175.159 174.900 0.059 0.000 0.990 640 G CA 0.341 45.468 45.100 0.046 0.000 0.627 640 G HN 0.348 nan 8.290 nan 0.000 0.522 641 K N 1.516 121.967 120.400 0.085 0.000 2.758 641 K HA 0.200 4.518 4.320 -0.004 0.000 0.250 641 K C 0.567 177.235 176.600 0.113 0.000 1.268 641 K CA -0.322 56.038 56.287 0.122 0.000 1.228 641 K CB -0.145 32.475 32.500 0.200 0.000 1.715 641 K HN 0.427 nan 8.250 nan 0.000 0.334 642 N N 0.809 119.552 118.700 0.072 0.000 2.383 642 N HA -0.024 4.714 4.740 -0.004 0.000 0.192 642 N C -0.107 175.444 175.510 0.068 0.000 1.141 642 N CA 0.266 53.348 53.050 0.054 0.000 0.851 642 N CB 0.687 39.198 38.487 0.039 0.000 0.976 642 N HN 0.051 nan 8.380 nan 0.000 0.465 643 T N 0.468 115.073 114.554 0.086 0.000 2.861 643 T HA 0.132 4.479 4.350 -0.004 0.000 0.287 643 T C 0.867 175.646 174.700 0.132 0.000 1.003 643 T CA -0.728 61.426 62.100 0.090 0.000 0.977 643 T CB 1.356 70.239 68.868 0.025 0.000 0.996 643 T HN 0.219 nan 8.240 nan 0.000 0.448 644 Y N 2.820 123.192 120.300 0.119 0.000 2.193 644 Y HA -0.185 4.363 4.550 -0.004 0.000 0.285 644 Y C 1.688 177.703 175.900 0.192 0.000 1.166 644 Y CA 1.747 59.955 58.100 0.180 0.000 1.181 644 Y CB -0.321 38.217 38.460 0.130 0.000 0.976 644 Y HN 0.682 nan 8.280 nan 0.000 0.520 645 E N 0.606 120.337 120.200 -0.782 0.000 2.150 645 E HA -0.105 4.242 4.350 -0.004 0.000 0.193 645 E C 2.038 178.560 176.600 -0.131 0.000 0.985 645 E CA 1.395 57.495 56.400 -0.500 0.000 0.814 645 E CB -0.074 29.340 29.700 -0.478 0.000 0.752 645 E HN 0.531 nan 8.360 nan 0.000 0.466 646 K N -0.493 119.874 120.400 -0.055 0.000 2.076 646 K HA -0.109 4.208 4.320 -0.004 0.000 0.204 646 K C 1.980 178.643 176.600 0.105 0.000 1.051 646 K CA 0.945 57.248 56.287 0.028 0.000 0.949 646 K CB -0.102 32.427 32.500 0.047 0.000 0.726 646 K HN 0.121 nan 8.250 nan 0.000 0.443 647 Y N 1.513 121.838 120.300 0.041 0.000 2.153 647 Y HA -0.104 4.444 4.550 -0.004 0.000 0.289 647 Y C 1.645 177.599 175.900 0.089 0.000 1.127 647 Y CA 1.288 59.432 58.100 0.074 0.000 1.131 647 Y CB -0.230 38.293 38.460 0.104 0.000 0.995 647 Y HN -0.111 nan 8.280 nan 0.000 0.505 648 L N 0.202 121.432 121.223 0.012 0.000 2.083 648 L HA 0.044 4.381 4.340 -0.004 0.000 0.209 648 L C 1.279 178.133 176.870 -0.026 0.000 1.083 648 L CA 0.891 55.709 54.840 -0.037 0.000 0.752 648 L CB -1.365 40.898 42.059 0.341 0.000 0.899 648 L HN 0.513 nan 8.230 nan 0.000 0.433 649 G N -1.955 106.852 108.800 0.012 0.000 2.690 649 G HA2 -0.058 3.899 3.960 -0.004 0.000 0.686 649 G HA3 -0.058 3.899 3.960 -0.004 0.000 0.686 649 G C 0.487 175.415 174.900 0.046 0.000 1.277 649 G CA -0.268 44.836 45.100 0.006 0.000 0.799 649 G HN 0.211 nan 8.290 nan 0.000 0.613 650 A N 0.454 123.288 122.820 0.022 0.000 1.849 650 A HA -0.035 4.283 4.320 -0.004 0.000 0.217 650 A C 2.027 179.632 177.584 0.034 0.000 1.202 650 A CA 2.781 54.831 52.037 0.023 0.000 0.629 650 A CB -0.888 18.118 19.000 0.010 0.000 0.834 650 A HN 1.008 nan 8.150 nan 0.000 0.447 651 D N -2.211 118.209 120.400 0.034 0.000 2.133 651 D HA -0.224 4.413 4.640 -0.004 0.000 0.192 651 D C 1.750 178.088 176.300 0.063 0.000 1.001 651 D CA 2.029 56.051 54.000 0.036 0.000 0.844 651 D CB -0.240 40.580 40.800 0.032 0.000 0.944 651 D HN 0.566 nan 8.370 nan 0.000 0.447 652 Y N 0.775 121.049 120.300 -0.043 0.000 2.200 652 Y HA -0.133 4.414 4.550 -0.005 0.000 0.290 652 Y C 1.935 177.810 175.900 -0.042 0.000 1.137 652 Y CA 0.877 58.946 58.100 -0.051 0.000 1.163 652 Y CB -0.171 38.258 38.460 -0.051 0.000 0.988 652 Y HN -0.026 nan 8.280 nan 0.000 0.518 653 I N 0.762 121.337 120.570 0.008 0.000 2.163 653 I HA -0.329 3.839 4.170 -0.004 0.000 0.243 653 I C 2.391 178.449 176.117 -0.097 0.000 1.085 653 I CA 1.903 63.193 61.300 -0.017 0.000 1.347 653 I CB -1.314 36.747 38.000 0.102 0.000 1.044 653 I HN 0.251 nan 8.210 nan 0.000 0.408 654 K N 1.246 121.615 120.400 -0.052 0.000 2.097 654 K HA -0.158 4.160 4.320 -0.004 0.000 0.206 654 K C 2.186 178.722 176.600 -0.107 0.000 1.049 654 K CA 1.632 57.889 56.287 -0.051 0.000 0.933 654 K CB -0.031 32.457 32.500 -0.020 0.000 0.717 654 K HN 0.233 nan 8.250 nan 0.000 0.442 655 A N 0.674 123.401 122.820 -0.155 0.000 1.873 655 A HA -0.081 4.236 4.320 -0.004 0.000 0.215 655 A C 2.242 179.644 177.584 -0.304 0.000 1.186 655 A CA 1.624 53.546 52.037 -0.192 0.000 0.616 655 A CB -0.680 18.225 19.000 -0.158 0.000 0.823 655 A HN 0.163 nan 8.150 nan 0.000 0.442 656 V N 0.163 119.772 119.914 -0.509 0.000 2.407 656 V HA -0.228 3.890 4.120 -0.004 0.000 0.248 656 V C 2.735 178.587 176.094 -0.403 0.000 1.055 656 V CA 2.249 64.191 62.300 -0.597 0.000 1.049 656 V CB -0.925 30.255 31.823 -1.072 0.000 0.662 656 V HN 0.539 nan 8.190 nan 0.000 0.455 657 S N 0.778 116.315 115.700 -0.272 0.000 2.356 657 S HA -0.193 4.274 4.470 -0.004 0.000 0.223 657 S C 1.862 176.401 174.600 -0.102 0.000 1.032 657 S CA 1.595 59.734 58.200 -0.102 0.000 1.005 657 S CB -0.543 62.649 63.200 -0.014 0.000 0.867 657 S HN 0.628 nan 8.310 nan 0.000 0.449 658 N N 1.508 120.140 118.700 -0.113 0.000 2.247 658 N HA -0.058 4.679 4.740 -0.004 0.000 0.189 658 N C 1.141 176.506 175.510 -0.242 0.000 1.009 658 N CA 0.767 53.753 53.050 -0.106 0.000 0.872 658 N CB -0.376 38.073 38.487 -0.064 0.000 0.980 658 N HN 0.353 nan 8.380 nan 0.000 0.436 659 L N 0.109 121.167 121.223 -0.275 0.000 2.592 659 L HA 0.152 4.489 4.340 -0.004 0.000 0.227 659 L C 1.708 178.460 176.870 -0.197 0.000 1.127 659 L CA -0.033 54.601 54.840 -0.345 0.000 0.884 659 L CB 0.106 42.016 42.059 -0.249 0.000 1.065 659 L HN 0.031 nan 8.230 nan 0.000 0.457 660 R N 0.539 120.963 120.500 -0.127 0.000 2.091 660 R HA -0.187 4.150 4.340 -0.004 0.000 0.238 660 R C 1.979 178.268 176.300 -0.018 0.000 1.136 660 R CA 1.023 57.105 56.100 -0.030 0.000 0.959 660 R CB -0.322 29.989 30.300 0.017 0.000 0.856 660 R HN 0.214 nan 8.270 nan 0.000 0.437 661 K N 0.502 120.872 120.400 -0.049 0.000 2.360 661 K HA -0.089 4.228 4.320 -0.004 0.000 0.201 661 K C 1.194 177.791 176.600 -0.006 0.000 1.046 661 K CA 0.959 57.239 56.287 -0.012 0.000 0.945 661 K CB 0.053 32.562 32.500 0.015 0.000 0.750 661 K HN 0.234 nan 8.250 nan 0.000 0.464 662 c N 0.379 118.960 118.600 -0.032 0.000 2.791 662 c HA 0.197 4.764 4.570 -0.004 0.000 0.270 662 c C 1.265 175.418 174.090 0.105 0.000 1.257 662 c CA -0.746 55.610 56.329 0.045 0.000 1.699 662 c CB -0.815 41.754 42.510 0.098 0.000 1.904 662 c HN 0.283 nan 8.230 nan 0.000 0.603 663 S N 1.739 117.483 115.700 0.074 0.000 2.569 663 S HA 0.177 4.645 4.470 -0.004 0.000 0.274 663 S C 1.161 175.801 174.600 0.067 0.000 1.353 663 S CA 1.091 59.340 58.200 0.082 0.000 1.023 663 S CB 0.405 63.648 63.200 0.072 0.000 0.876 663 S HN 0.712 nan 8.310 nan 0.000 0.540 664 T N -0.600 113.982 114.554 0.047 0.000 3.488 664 T HA 0.260 4.607 4.350 -0.004 0.000 0.312 664 T C -0.011 174.693 174.700 0.007 0.000 0.931 664 T CA -0.211 61.904 62.100 0.025 0.000 0.982 664 T CB -0.114 68.766 68.868 0.020 0.000 1.198 664 T HN 0.409 nan 8.240 nan 0.000 0.545 665 S N 1.032 116.742 115.700 0.018 0.000 2.448 665 S HA 0.361 4.829 4.470 -0.004 0.000 0.279 665 S C 1.387 175.991 174.600 0.006 0.000 1.195 665 S CA -0.663 57.544 58.200 0.013 0.000 1.051 665 S CB 0.563 63.786 63.200 0.039 0.000 0.948 665 S HN 0.495 nan 8.310 nan 0.000 0.493 666 R N 2.937 123.430 120.500 -0.011 0.000 2.075 666 R HA -0.026 4.312 4.340 -0.004 0.000 0.232 666 R C 1.972 178.259 176.300 -0.023 0.000 1.126 666 R CA 1.125 57.213 56.100 -0.021 0.000 0.963 666 R CB -0.355 29.927 30.300 -0.032 0.000 0.858 666 R HN 0.621 nan 8.270 nan 0.000 0.435 667 L N 0.906 122.115 121.223 -0.024 0.000 2.083 667 L HA -0.124 4.213 4.340 -0.004 0.000 0.209 667 L C 1.961 178.824 176.870 -0.011 0.000 1.083 667 L CA 1.393 56.218 54.840 -0.026 0.000 0.752 667 L CB -0.366 41.671 42.059 -0.037 0.000 0.899 667 L HN 0.133 nan 8.230 nan 0.000 0.433 668 L N -0.136 121.090 121.223 0.006 0.000 2.093 668 L HA -0.176 4.162 4.340 -0.004 0.000 0.208 668 L C 2.494 179.379 176.870 0.026 0.000 1.085 668 L CA 2.083 56.933 54.840 0.017 0.000 0.755 668 L CB -0.724 41.366 42.059 0.052 0.000 0.904 668 L HN 0.623 nan 8.230 nan 0.000 0.435 669 E N -0.444 119.770 120.200 0.024 0.000 2.072 669 E HA -0.184 4.163 4.350 -0.004 0.000 0.191 669 E C 2.064 178.687 176.600 0.038 0.000 0.985 669 E CA 1.119 57.539 56.400 0.034 0.000 0.801 669 E CB -0.717 28.996 29.700 0.021 0.000 0.750 669 E HN 0.440 nan 8.360 nan 0.000 0.452 670 A N 1.376 124.196 122.820 -0.000 0.000 1.873 670 A HA -0.226 4.091 4.320 -0.004 0.000 0.218 670 A C 2.413 180.026 177.584 0.047 0.000 1.193 670 A CA 1.682 53.711 52.037 -0.013 0.000 0.629 670 A CB -1.190 17.787 19.000 -0.038 0.000 0.826 670 A HN 0.571 nan 8.150 nan 0.000 0.447 671 c N -0.306 118.317 118.600 0.039 0.000 2.491 671 c HA 0.073 4.640 4.570 -0.004 0.000 0.277 671 c C 2.213 176.356 174.090 0.088 0.000 1.455 671 c CA 1.254 57.617 56.329 0.057 0.000 1.758 671 c CB -1.614 40.899 42.510 0.005 0.000 1.745 671 c HN 0.773 nan 8.230 nan 0.000 0.558 672 T N -3.596 111.014 114.554 0.093 0.000 3.132 672 T HA 0.147 4.494 4.350 -0.004 0.000 0.274 672 T C 0.973 175.739 174.700 0.110 0.000 1.011 672 T CA -0.198 61.959 62.100 0.095 0.000 0.899 672 T CB -0.384 68.524 68.868 0.067 0.000 1.089 672 T HN 0.343 nan 8.240 nan 0.000 0.543 673 F N 2.723 122.640 119.950 -0.054 0.000 2.074 673 F HA 0.141 4.666 4.527 -0.003 0.000 0.293 673 F C 1.193 176.908 175.800 -0.143 0.000 1.116 673 F CA 0.480 58.402 58.000 -0.131 0.000 1.212 673 F CB -0.504 38.354 39.000 -0.237 0.000 0.998 673 F HN 0.175 nan 8.300 nan 0.000 0.471 674 H N 2.955 121.911 119.070 -0.191 0.000 3.094 674 H HA 0.065 4.619 4.556 -0.005 0.000 0.320 674 H C -0.163 174.872 175.328 -0.488 0.000 1.000 674 H CA 0.555 56.331 56.048 -0.453 0.000 1.413 674 H CB 0.137 29.680 29.762 -0.365 0.000 1.405 674 H HN 0.267 nan 8.280 nan 0.000 0.586 675 K N 5.452 125.631 120.400 -0.369 0.000 2.334 675 K HA 0.251 4.568 4.320 -0.004 0.000 0.265 675 K C 0.132 176.573 176.600 -0.265 0.000 1.039 675 K CA -0.536 55.608 56.287 -0.238 0.000 0.920 675 K CB 1.320 33.714 32.500 -0.178 0.000 1.160 675 K HN 0.590 nan 8.250 nan 0.000 0.451 676 H N 0.000 119.058 119.070 -0.019 0.000 2.539 676 H HA 0.000 4.553 4.556 -0.004 0.000 0.296 676 H CA 0.000 56.033 56.048 -0.025 0.000 1.023 676 H CB 0.000 29.749 29.762 -0.022 0.000 1.292 676 H HN 0.000 nan 8.280 nan 0.000 0.496