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_F 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 1.040 121.439 120.400 -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 -0.934 53.065 54.000 -0.002 0.000 0.888 333 D CB -0.774 40.025 40.800 -0.002 0.000 1.192 333 D HN 0.059 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 63.726 63.100 -0.001 0.000 1.226 334 P CB -0.112 31.588 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 4.922 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 54.233 54.840 -0.001 0.000 0.816 335 L CB 1.632 43.690 42.059 -0.002 0.000 1.355 335 L HN 0.102 nan 8.230 nan 0.000 0.457 336 Q N -0.253 119.547 119.800 -0.001 0.000 2.378 336 Q HA 0.462 4.799 4.340 -0.004 0.000 0.262 336 Q C -1.335 174.665 176.000 -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 0.996 121.396 120.400 0.000 0.000 4.260 337 D HA -0.077 4.560 4.640 -0.004 0.000 0.245 337 D C 0.104 176.403 176.300 -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 39.218 40.800 0.000 0.000 0.837 337 D HN 0.675 nan 8.370 nan 0.000 0.390 338 E N -1.247 118.952 120.200 -0.003 0.000 2.476 338 E HA 0.372 4.720 4.350 -0.004 0.000 0.199 338 E C 1.384 177.980 176.600 -0.006 0.000 1.021 338 E CA 0.396 56.792 56.400 -0.006 0.000 0.907 338 E CB 0.817 30.514 29.700 -0.006 0.000 0.974 338 E HN 0.785 nan 8.360 nan 0.000 0.489 339 c N 2.216 120.815 118.600 -0.002 0.000 3.305 339 c HA 0.249 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 40.816 42.510 0.007 0.000 1.634 339 c HN 0.406 nan 8.230 nan 0.000 0.643 340 K N 1.121 121.513 120.400 -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 57.348 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 0.509 4.826 4.320 -0.004 0.000 0.297 341 A C -1.382 176.173 177.584 -0.049 0.000 1.061 341 A CA -0.672 51.331 52.037 -0.058 0.000 0.690 341 A CB 1.906 20.863 19.000 -0.071 0.000 1.287 341 A HN -0.057 nan 8.150 nan 0.000 0.402 342 V N 1.916 121.794 119.914 -0.060 0.000 2.394 342 V HA 0.377 4.495 4.120 -0.004 0.000 0.282 342 V C 0.198 176.281 176.094 -0.019 0.000 1.031 342 V CA -0.446 61.842 62.300 -0.019 0.000 0.881 342 V CB 1.364 33.211 31.823 0.040 0.000 0.982 342 V HN 0.871 nan 8.190 nan 0.000 0.451 343 K N 5.590 125.986 120.400 -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 -0.337 55.951 56.287 0.002 0.000 0.903 343 K CB 0.542 33.025 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 5.007 4.660 -0.005 0.000 0.317 344 W C -0.863 175.632 176.519 -0.040 0.000 1.121 344 W CA -1.090 56.216 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 5.818 124.252 118.600 -0.278 0.000 2.285 345 c HA 0.752 5.319 4.570 -0.004 0.000 0.335 345 c C 0.230 174.347 174.090 0.045 0.000 1.267 345 c CA -0.176 56.093 56.329 -0.100 0.000 1.762 345 c CB -0.828 41.577 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 -0.538 177.089 177.584 0.073 0.000 1.125 346 A CA -0.532 51.601 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 1.993 123.260 121.223 0.073 0.000 2.466 347 L HA 0.525 4.862 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 0.209 55.068 54.840 0.031 0.000 0.813 347 L CB 0.023 42.094 42.059 0.020 0.000 1.118 347 L HN 1.162 nan 8.230 nan 0.000 0.471 348 G N -0.240 108.572 108.800 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 -0.100 118.923 119.070 -0.079 0.000 2.293 349 H HA -0.108 4.445 4.556 -0.005 0.000 0.300 349 H C 2.425 177.673 175.328 -0.132 0.000 1.082 349 H CA 2.323 58.271 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 2.225 177.568 175.328 0.025 0.000 1.087 350 H CA 1.261 57.345 56.048 0.060 0.000 1.291 350 H CB -0.218 29.618 29.762 0.124 0.000 1.369 350 H HN 0.540 nan 8.280 nan 0.000 0.492 351 E N 0.402 120.714 120.200 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 0.225 56.715 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 1.258 121.759 120.500 0.003 0.000 2.062 352 R HA -0.058 4.279 4.340 -0.004 0.000 0.231 352 R C 2.363 178.628 176.300 -0.058 0.000 1.136 352 R CA 0.951 57.026 56.100 -0.042 0.000 0.948 352 R CB -0.895 29.332 30.300 -0.122 0.000 0.845 352 R HN 0.210 nan 8.270 nan 0.000 0.430 353 L N 0.808 121.944 121.223 -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 2.025 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 1.909 58.313 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 1.486 120.176 118.600 0.149 0.000 2.432 355 c HA -0.120 4.447 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 57.698 56.329 0.143 0.000 1.725 355 c CB -0.915 41.669 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 -0.203 4.435 4.640 -0.004 0.000 0.193 356 D C 2.022 178.295 176.300 -0.046 0.000 0.998 356 D CA 1.973 55.958 54.000 -0.025 0.000 0.836 356 D CB -0.736 40.052 40.800 -0.019 0.000 0.951 356 D HN 0.793 nan 8.370 nan 0.000 0.449 357 E N -0.515 119.682 120.200 -0.005 0.000 2.085 357 E HA -0.212 4.135 4.350 -0.004 0.000 0.194 357 E C 1.950 178.373 176.600 -0.296 0.000 0.994 357 E CA 1.107 57.484 56.400 -0.038 0.000 0.801 357 E CB -0.242 29.542 29.700 0.140 0.000 0.743 357 E HN 0.307 nan 8.360 nan 0.000 0.453 358 W N 0.953 121.843 121.300 -0.684 0.000 2.425 358 W HA 0.034 4.692 4.660 -0.004 0.000 0.277 358 W C 2.334 178.477 176.519 -0.627 0.000 1.231 358 W CA 1.190 57.879 57.345 -1.093 0.000 1.248 358 W CB -0.716 28.267 29.460 -0.794 0.000 1.117 358 W HN 0.083 nan 8.180 nan 0.000 0.568 359 S N -0.304 115.219 115.700 -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 2.059 60.078 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 1.765 121.589 119.914 -0.151 0.000 2.226 360 V HA -0.300 3.817 4.120 -0.004 0.000 0.254 360 V C 2.546 178.582 176.094 -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 30.118 31.823 -0.054 0.000 0.653 360 V HN 0.609 nan 8.190 nan 0.000 0.450 361 T N 0.394 114.880 114.554 -0.113 0.000 2.822 361 T HA -0.179 4.169 4.350 -0.004 0.000 0.270 361 T C 1.815 176.495 174.700 -0.032 0.000 1.064 361 T CA 1.728 63.804 62.100 -0.040 0.000 1.131 361 T CB -0.384 68.456 68.868 -0.046 0.000 0.858 361 T HN 0.743 nan 8.240 nan 0.000 0.483 362 S N 0.362 115.956 115.700 -0.177 0.000 2.496 362 S HA 0.353 4.821 4.470 -0.004 0.000 0.224 362 S C 1.666 176.222 174.600 -0.073 0.000 0.996 362 S CA 0.248 58.358 58.200 -0.150 0.000 0.927 362 S CB -0.219 62.781 63.200 -0.333 0.000 0.774 362 S HN 0.775 nan 8.310 nan 0.000 0.524 363 G N 1.114 109.868 108.800 -0.077 0.000 2.291 363 G HA2 0.196 4.154 3.960 -0.004 0.000 0.271 363 G HA3 0.196 4.154 3.960 -0.004 0.000 0.271 363 G C 0.821 175.673 174.900 -0.079 0.000 1.099 363 G CA 0.039 45.108 45.100 -0.052 0.000 0.919 363 G HN 1.613 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 1.214 176.027 174.900 -0.146 0.000 1.012 364 G CA 1.012 46.034 45.100 -0.130 0.000 0.749 364 G HN 1.422 nan 8.290 nan 0.000 0.512 365 L N -0.780 120.338 121.223 -0.176 0.000 2.291 365 L HA 0.262 4.599 4.340 -0.004 0.000 0.214 365 L C 1.211 177.929 176.870 -0.255 0.000 1.120 365 L CA 0.663 55.401 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 -0.080 120.254 120.570 -0.393 0.000 2.436 366 I HA 0.280 4.448 4.170 -0.004 0.000 0.289 366 I C -0.273 175.643 176.117 -0.335 0.000 1.010 366 I CA -0.243 60.755 61.300 -0.502 0.000 1.098 366 I CB 1.769 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 4.006 124.090 120.200 -0.194 0.000 2.207 367 E HA 0.499 4.846 4.350 -0.004 0.000 0.270 367 E C -1.344 175.230 176.600 -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 31.842 29.700 -0.074 0.000 1.172 367 E HN 0.531 nan 8.360 nan 0.000 0.404 368 c N 2.645 121.230 118.600 -0.025 0.000 2.298 368 c HA 0.522 5.089 4.570 -0.004 0.000 0.323 368 c C -0.115 173.988 174.090 0.022 0.000 1.284 368 c CA -0.720 55.628 56.329 0.032 0.000 1.577 368 c CB 0.420 42.940 42.510 0.016 0.000 2.249 368 c HN 0.714 nan 8.230 nan 0.000 0.497 369 E N 1.718 121.940 120.200 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 0.793 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 0.502 123.310 122.820 -0.021 0.000 2.602 371 A HA 0.801 5.118 4.320 -0.004 0.000 0.290 371 A C -0.378 177.182 177.584 -0.040 0.000 1.114 371 A CA -0.551 51.464 52.037 -0.037 0.000 0.683 371 A CB 0.958 19.925 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 0.174 4.521 4.350 -0.004 0.000 0.197 372 E C 0.478 177.024 176.600 -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 -4.138 110.356 114.554 -0.100 0.000 2.883 373 T HA 0.409 4.757 4.350 -0.004 0.000 0.301 373 T C -2.402 172.197 174.700 -0.168 0.000 1.158 373 T CA -1.997 60.023 62.100 -0.134 0.000 1.007 373 T CB 2.220 71.014 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 -0.538 119.506 120.200 -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 -0.104 120.225 120.400 -0.119 0.000 2.178 376 D HA -0.112 4.525 4.640 -0.004 0.000 0.202 376 D C 1.863 178.103 176.300 -0.100 0.000 0.974 376 D CA 0.608 54.551 54.000 -0.094 0.000 0.841 376 D CB -0.414 40.337 40.800 -0.081 0.000 0.953 376 D HN 0.190 nan 8.370 nan 0.000 0.478 377 c N 0.249 118.776 118.600 -0.121 0.000 2.440 377 c HA -0.010 4.558 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 0.022 56.278 56.329 -0.122 0.000 1.738 377 c CB -0.879 41.552 42.510 -0.132 0.000 1.987 377 c HN 0.320 nan 8.230 nan 0.000 0.492 378 I N 0.951 121.441 120.570 -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 62.680 61.300 -0.117 0.000 1.404 378 I CB -0.399 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 0.793 123.563 122.820 -0.084 0.000 1.873 379 A HA -0.203 4.114 4.320 -0.004 0.000 0.215 379 A C 2.312 179.858 177.584 -0.063 0.000 1.186 379 A CA 1.453 53.451 52.037 -0.065 0.000 0.616 379 A CB -0.416 18.549 19.000 -0.059 0.000 0.823 379 A HN 0.277 nan 8.150 nan 0.000 0.442 380 K N -0.488 119.869 120.400 -0.071 0.000 2.103 380 K HA -0.124 4.194 4.320 -0.004 0.000 0.207 380 K C 1.767 178.323 176.600 -0.072 0.000 1.048 380 K CA 1.658 57.904 56.287 -0.067 0.000 0.930 380 K CB -0.399 32.058 32.500 -0.072 0.000 0.716 380 K HN 0.569 nan 8.250 nan 0.000 0.444 381 I N 0.566 121.082 120.570 -0.090 0.000 2.353 381 I HA -0.220 3.948 4.170 -0.004 0.000 0.248 381 I C 2.439 178.514 176.117 -0.070 0.000 1.119 381 I CA 0.871 62.114 61.300 -0.095 0.000 1.417 381 I CB -0.132 37.792 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 4.273 4.480 -0.004 0.000 0.261 382 M C 1.556 177.837 176.300 -0.032 0.000 1.066 382 M CA 1.581 56.855 55.300 -0.044 0.000 1.107 382 M CB -0.365 32.213 32.600 -0.037 0.000 1.356 382 M HN 0.340 nan 8.290 nan 0.000 0.406 383 N N -0.259 118.421 118.700 -0.034 0.000 2.321 383 N HA 0.057 4.794 4.740 -0.004 0.000 0.242 383 N C 0.701 176.192 175.510 -0.031 0.000 1.141 383 N CA 0.792 53.825 53.050 -0.027 0.000 0.864 383 N CB 0.276 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 1.272 110.048 108.800 -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 0.690 175.566 174.900 -0.041 0.000 0.993 384 G CA 0.821 45.897 45.100 -0.040 0.000 0.701 384 G HN 0.582 nan 8.290 nan 0.000 0.524 385 E N -0.250 119.925 120.200 -0.043 0.000 2.268 385 E HA 0.304 4.651 4.350 -0.004 0.000 0.195 385 E C 1.498 178.067 176.600 -0.051 0.000 0.995 385 E CA 0.899 57.273 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 0.353 4.671 4.320 -0.004 0.000 0.288 386 A C -0.687 176.837 177.584 -0.101 0.000 1.193 386 A CA -0.742 51.245 52.037 -0.084 0.000 0.713 386 A CB 1.261 20.196 19.000 -0.107 0.000 1.305 386 A HN -0.090 nan 8.150 nan 0.000 0.424 387 D N -0.718 119.607 120.400 -0.125 0.000 2.482 387 D HA 0.441 5.079 4.640 -0.004 0.000 0.251 387 D C 0.401 176.580 176.300 -0.202 0.000 1.073 387 D CA 1.379 55.304 54.000 -0.125 0.000 0.892 387 D CB 1.094 41.848 40.800 -0.077 0.000 1.202 387 D HN 0.856 nan 8.370 nan 0.000 0.496 388 A N 0.874 123.475 122.820 -0.365 0.000 2.604 388 A HA 0.724 5.041 4.320 -0.004 0.000 0.295 388 A C -1.214 175.609 177.584 -1.268 0.000 1.067 388 A CA -0.706 50.959 52.037 -0.621 0.000 0.683 388 A CB 1.747 20.451 19.000 -0.493 0.000 1.281 388 A HN 0.099 nan 8.150 nan 0.000 0.407 389 M N -0.262 118.705 119.600 -1.056 0.000 2.732 389 M HA 0.729 5.206 4.480 -0.004 0.000 0.272 389 M C -0.936 175.185 176.300 -0.297 0.000 1.203 389 M CA -0.450 54.286 55.300 -0.940 0.000 0.841 389 M CB 1.631 33.932 32.600 -0.498 0.000 1.685 389 M HN 0.733 nan 8.290 nan 0.000 0.492 390 S N 1.057 116.778 115.700 0.035 0.000 2.565 390 S HA 0.907 5.374 4.470 -0.004 0.000 0.290 390 S C -1.125 173.577 174.600 0.170 0.000 1.150 390 S CA -0.627 57.673 58.200 0.167 0.000 1.058 390 S CB 0.856 64.201 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 2.466 391 L HA 0.423 4.761 4.340 -0.004 0.000 0.258 391 L C -0.835 176.040 176.870 0.008 0.000 0.973 391 L CA -1.045 53.901 54.840 0.177 0.000 0.826 391 L CB 2.242 44.408 42.059 0.180 0.000 1.372 391 L HN 0.640 nan 8.230 nan 0.000 0.409 392 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 54.230 54.000 -0.813 0.000 0.897 392 D CB 1.793 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 2.140 110.938 108.800 -0.003 0.000 2.547 393 G HA2 -0.290 3.668 3.960 -0.004 0.000 0.221 393 G HA3 -0.290 3.668 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 0.940 46.122 45.100 0.136 0.000 0.760 393 G HN 0.646 nan 8.290 nan 0.000 0.583 394 G N -0.444 108.438 108.800 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 0.962 46.148 45.100 0.144 0.000 0.769 394 G HN 0.438 nan 8.290 nan 0.000 0.547 395 Y N 0.130 120.510 120.300 0.132 0.000 2.475 395 Y HA 0.143 4.691 4.550 -0.004 0.000 0.289 395 Y C 2.782 178.739 175.900 0.094 0.000 1.121 395 Y CA -0.656 57.496 58.100 0.087 0.000 1.257 395 Y CB -0.404 38.077 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 1.640 64.083 62.300 0.239 0.000 1.064 396 V CB -0.771 31.242 31.823 0.317 0.000 0.675 396 V HN 0.407 nan 8.190 nan 0.000 0.461 397 Y N 0.652 121.038 120.300 0.143 0.000 2.114 397 Y HA -0.222 4.326 4.550 -0.004 0.000 0.284 397 Y C 2.224 178.046 175.900 -0.131 0.000 1.143 397 Y CA 1.843 59.965 58.100 0.038 0.000 1.135 397 Y CB -0.193 38.335 38.460 0.114 0.000 0.980 397 Y HN 0.184 nan 8.280 nan 0.000 0.499 398 I N 0.169 120.801 120.570 0.103 0.000 2.208 398 I HA -0.352 3.816 4.170 -0.004 0.000 0.245 398 I C 2.668 178.693 176.117 -0.154 0.000 1.097 398 I CA 1.337 62.620 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 0.747 123.510 122.820 -0.094 0.000 1.940 399 A HA -0.154 4.163 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 2.004 53.971 52.037 -0.116 0.000 0.631 399 A CB -1.379 17.593 19.000 -0.047 0.000 0.814 399 A HN 0.488 nan 8.150 nan 0.000 0.446 400 G N -1.545 106.987 108.800 -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 1.522 175.999 174.900 -0.706 0.000 1.154 400 G CA 0.702 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 -0.242 119.121 119.800 -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 -0.416 0.000 0.865 401 Q CB -0.294 28.203 28.738 -0.401 0.000 0.922 401 Q HN 0.490 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 1.567 175.615 174.090 -0.071 0.000 1.296 402 c CA 0.312 56.586 56.329 -0.091 0.000 1.683 402 c CB -0.964 41.498 42.510 -0.081 0.000 1.764 402 c HN 0.734 nan 8.230 nan 0.000 0.597 403 G N 0.718 109.468 108.800 -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 0.138 175.017 174.900 -0.034 0.000 0.977 403 G CA 0.113 45.187 45.100 -0.044 0.000 0.641 403 G HN 0.532 nan 8.290 nan 0.000 0.533 404 L N 0.352 121.543 121.223 -0.053 0.000 2.475 404 L HA 0.701 5.038 4.340 -0.004 0.000 0.253 404 L C 1.079 177.950 176.870 0.002 0.000 1.198 404 L CA -0.702 54.117 54.840 -0.034 0.000 0.814 404 L CB 1.085 43.112 42.059 -0.052 0.000 1.134 404 L HN 0.327 nan 8.230 nan 0.000 0.478 405 V N -1.698 118.223 119.914 0.012 0.000 2.914 405 V HA 0.648 4.765 4.120 -0.004 0.000 0.314 405 V C -2.655 173.453 176.094 0.023 0.000 1.084 405 V CA -2.254 60.073 62.300 0.046 0.000 0.963 405 V CB 1.648 33.495 31.823 0.040 0.000 1.025 405 V HN 0.552 nan 8.190 nan 0.000 0.432 406 P HA 0.325 nan 4.420 nan 0.000 0.278 406 P C 0.088 177.360 177.300 -0.046 0.000 1.238 406 P CA -0.047 63.023 63.100 -0.050 0.000 0.794 406 P CB 2.455 34.066 31.700 -0.148 0.000 0.955 407 V N 3.452 123.341 119.914 -0.043 0.000 2.950 407 V HA 0.307 4.425 4.120 -0.004 0.000 0.231 407 V C 0.198 176.292 176.094 0.001 0.000 1.205 407 V CA 0.655 62.955 62.300 -0.002 0.000 1.239 407 V CB 0.014 31.858 31.823 0.036 0.000 1.050 407 V HN 0.296 nan 8.190 nan 0.000 0.498 408 L N 1.036 122.270 121.223 0.020 0.000 2.401 408 L HA 0.829 5.166 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 -0.408 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 1.877 124.691 122.820 -0.010 0.000 2.304 409 A HA 0.498 4.816 4.320 -0.004 0.000 0.301 409 A C -0.351 177.243 177.584 0.015 0.000 1.132 409 A CA -0.454 51.597 52.037 0.024 0.000 0.819 409 A CB 0.599 19.661 19.000 0.103 0.000 1.094 409 A HN 0.751 nan 8.150 nan 0.000 0.492 410 E N 1.256 121.457 120.200 0.002 0.000 2.223 410 E HA 0.142 4.490 4.350 -0.004 0.000 0.282 410 E C -0.858 175.384 176.600 -0.596 0.000 1.046 410 E CA -0.247 56.003 56.400 -0.251 0.000 0.857 410 E CB 0.538 30.161 29.700 -0.127 0.000 1.055 410 E HN 0.518 nan 8.360 nan 0.000 0.409 411 N N 2.017 120.350 118.700 -0.613 0.000 2.400 411 N HA 0.179 4.916 4.740 -0.004 0.000 0.288 411 N C -0.623 174.473 175.510 -0.690 0.000 1.024 411 N CA -0.221 52.495 53.050 -0.557 0.000 0.894 411 N CB 0.733 39.075 38.487 -0.241 0.000 1.173 411 N HN 0.406 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 1.531 177.368 175.900 -0.105 0.000 1.086 412 Y CA -0.025 57.994 58.100 -0.135 0.000 1.287 412 Y CB 0.558 38.923 38.460 -0.159 0.000 1.146 412 Y HN 0.433 nan 8.280 nan 0.000 0.523 413 E N 0.098 120.314 120.200 0.027 0.000 2.250 413 E HA 0.071 4.418 4.350 -0.004 0.000 0.192 413 E C 0.480 177.067 176.600 -0.021 0.000 0.986 413 E CA 0.483 56.889 56.400 0.009 0.000 0.849 413 E CB 0.431 30.140 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 0.567 175.137 174.600 -0.051 0.000 1.111 414 S CA -0.297 57.880 58.200 -0.039 0.000 0.887 414 S CB 1.607 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 -0.585 113.948 114.554 -0.036 0.000 3.107 415 T HA 0.175 4.523 4.350 -0.004 0.000 0.249 415 T C 0.179 174.866 174.700 -0.022 0.000 1.096 415 T CA 0.118 62.199 62.100 -0.032 0.000 1.012 415 T CB -0.378 68.478 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 0.755 177.046 176.300 -0.014 0.000 1.190 416 D CA -0.941 53.051 54.000 -0.013 0.000 0.905 416 D CB -0.132 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 3.903 122.498 118.600 -0.007 0.000 2.460 417 c HA -0.020 4.547 4.570 -0.004 0.000 0.291 417 c C 1.731 175.824 174.090 0.005 0.000 1.493 417 c CA 0.022 56.349 56.329 -0.003 0.000 1.748 417 c CB -0.824 41.696 42.510 0.017 0.000 1.656 417 c HN 0.538 nan 8.230 nan 0.000 0.576 418 K N 0.587 120.990 120.400 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 0.157 56.450 56.287 0.010 0.000 1.103 418 K CB 0.071 32.578 32.500 0.011 0.000 0.848 418 K HN 0.492 nan 8.250 nan 0.000 0.528 419 K N 1.597 121.997 120.400 -0.000 0.000 2.258 419 K HA 0.237 4.555 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 -0.049 56.239 56.287 0.000 0.000 0.941 419 K CB 0.734 33.229 32.500 -0.009 0.000 0.966 419 K HN 0.034 nan 8.250 nan 0.000 0.480 420 A N 3.611 126.439 122.820 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 -0.907 51.147 52.037 0.028 0.000 0.784 420 A CB -0.640 18.378 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 -0.401 176.930 177.300 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 32.232 31.700 0.184 0.000 0.881 422 E N 1.032 121.254 120.200 0.037 0.000 2.428 422 E HA -0.048 4.299 4.350 -0.004 0.000 0.257 422 E C 0.996 177.610 176.600 0.024 0.000 1.197 422 E CA 0.130 56.550 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 0.311 120.514 120.200 0.007 0.000 2.418 423 E HA 0.082 4.429 4.350 -0.004 0.000 0.197 423 E C 0.499 177.068 176.600 -0.052 0.000 1.026 423 E CA 0.350 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 0.720 109.521 108.800 0.003 0.000 2.362 424 G HA2 -0.050 3.907 3.960 -0.004 0.000 0.656 424 G HA3 -0.050 3.907 3.960 -0.004 0.000 0.656 424 G C -1.040 173.889 174.900 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 -0.529 119.756 120.300 -0.024 0.000 2.316 425 Y HA 0.798 5.346 4.550 -0.005 0.000 0.324 425 Y C 0.635 176.450 175.900 -0.141 0.000 1.267 425 Y CA -1.641 56.397 58.100 -0.102 0.000 1.311 425 Y CB 0.782 39.126 38.460 -0.194 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 0.296 4.634 4.340 -0.004 0.000 0.278 426 L C 0.194 177.055 176.870 -0.014 0.000 1.092 426 L CA -0.476 54.276 54.840 -0.148 0.000 0.810 426 L CB 1.485 43.408 42.059 -0.227 0.000 1.153 426 L HN 0.842 nan 8.230 nan 0.000 0.439 427 S N 3.416 119.104 115.700 -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 -0.659 57.580 58.200 0.066 0.000 1.106 427 S CB 0.897 64.116 63.200 0.032 0.000 0.984 427 S HN 0.413 nan 8.310 nan 0.000 0.464 428 V N 2.000 121.976 119.914 0.103 0.000 3.155 428 V HA 1.043 5.161 4.120 -0.004 0.000 0.313 428 V C -0.360 175.799 176.094 0.107 0.000 1.162 428 V CA -1.095 61.253 62.300 0.079 0.000 1.048 428 V CB 1.329 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 1.230 124.088 122.820 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 1.308 nan 8.150 nan 0.000 0.487 430 V N 3.401 123.264 119.914 -0.085 0.000 2.513 430 V HA 0.680 4.797 4.120 -0.004 0.000 0.299 430 V C 0.253 176.361 176.094 0.022 0.000 1.035 430 V CA -0.416 61.885 62.300 0.002 0.000 0.889 430 V CB 1.229 33.064 31.823 0.020 0.000 0.988 430 V HN 1.065 nan 8.190 nan 0.000 0.440 431 V N 1.623 121.608 119.914 0.118 0.000 3.155 431 V HA 0.685 4.802 4.120 -0.004 0.000 0.313 431 V C -0.491 175.759 176.094 0.260 0.000 1.162 431 V CA -1.310 61.071 62.300 0.133 0.000 1.048 431 V CB 1.988 33.860 31.823 0.081 0.000 1.092 431 V HN 0.725 nan 8.190 nan 0.000 0.447 432 K N 0.490 120.995 120.400 0.176 0.000 2.218 432 K HA 0.347 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 -0.400 55.937 56.287 0.083 0.000 0.946 432 K CB 1.432 33.953 32.500 0.035 0.000 1.000 432 K HN 0.743 nan 8.250 nan 0.000 0.468 433 K N 1.243 121.586 120.400 -0.095 0.000 2.103 433 K HA -0.159 4.158 4.320 -0.004 0.000 0.204 433 K C 2.054 178.621 176.600 -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 32.439 32.500 -0.106 0.000 0.722 433 K HN 0.691 nan 8.250 nan 0.000 0.443 434 S N 1.407 117.060 115.700 -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 1.373 59.542 58.200 -0.050 0.000 1.084 434 S CB -0.615 62.553 63.200 -0.054 0.000 0.950 434 S HN 0.306 nan 8.310 nan 0.000 0.440 435 N N 3.229 121.923 118.700 -0.010 0.000 2.406 435 N HA 0.166 4.903 4.740 -0.004 0.000 0.269 435 N C -1.440 174.077 175.510 0.011 0.000 1.210 435 N CA -1.478 51.574 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 0.395 nan 8.380 nan 0.000 0.491 436 P HA -0.022 nan 4.420 nan 0.000 0.225 436 P C 0.046 177.358 177.300 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 -0.174 120.239 120.400 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 -0.153 40.658 40.800 0.019 0.000 0.996 437 D HN 0.197 nan 8.370 nan 0.000 0.505 438 I N 1.823 122.420 120.570 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 61.730 61.300 0.063 0.000 1.433 438 I CB 0.146 38.184 38.000 0.064 0.000 1.354 438 I HN 0.070 nan 8.210 nan 0.000 0.579 439 N N 4.972 123.739 118.700 0.112 0.000 3.106 439 N HA 0.100 4.837 4.740 -0.004 0.000 0.253 439 N C 0.139 175.791 175.510 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 0.626 121.975 121.300 0.081 0.000 2.335 440 W HA -0.112 4.545 4.660 -0.005 0.000 0.311 440 W C 0.005 176.596 176.519 0.120 0.000 1.213 440 W CA 1.487 58.896 57.345 0.107 0.000 1.274 440 W CB -0.113 29.393 29.460 0.077 0.000 1.148 440 W HN 0.526 nan 8.180 nan 0.000 0.498 441 N N 0.997 119.752 118.700 0.093 0.000 2.501 441 N HA -0.091 4.646 4.740 -0.004 0.000 0.195 441 N C 0.321 175.817 175.510 -0.023 0.000 1.213 441 N CA 0.745 53.787 53.050 -0.013 0.000 0.864 441 N CB -0.375 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 -0.116 118.579 118.700 -0.009 0.000 2.159 442 N HA 0.247 4.984 4.740 -0.004 0.000 0.217 442 N C 1.306 176.803 175.510 -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 39.070 38.487 0.031 0.000 1.064 442 N HN 0.099 nan 8.380 nan 0.000 0.518 443 L N 0.512 121.736 121.223 0.002 0.000 2.131 443 L HA -0.034 4.303 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 55.775 54.840 0.120 0.000 0.759 443 L CB -0.340 41.950 42.059 0.386 0.000 0.903 443 L HN 0.109 nan 8.230 nan 0.000 0.435 444 E N 0.793 120.613 120.200 -0.632 0.000 2.585 444 E HA 0.070 4.417 4.350 -0.004 0.000 0.252 444 E C 1.085 177.367 176.600 -0.529 0.000 0.981 444 E CA 0.578 56.261 56.400 -1.194 0.000 0.943 444 E CB 0.172 29.391 29.700 -0.803 0.000 0.923 444 E HN 0.398 nan 8.360 nan 0.000 0.486 445 G N 3.003 111.557 108.800 -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 0.126 45.153 45.100 -0.121 0.000 0.621 445 G HN 0.413 nan 8.290 nan 0.000 0.506 446 K N 0.599 121.079 120.400 0.134 0.000 2.273 446 K HA 0.678 4.995 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 -0.020 56.373 56.287 0.177 0.000 0.910 446 K CB 0.335 32.931 32.500 0.160 0.000 1.196 446 K HN 0.184 nan 8.250 nan 0.000 0.509 447 K N 0.538 121.001 120.400 0.104 0.000 2.235 447 K HA 0.308 4.625 4.320 -0.004 0.000 0.266 447 K C -0.894 175.646 176.600 -0.099 0.000 0.980 447 K CA -0.517 55.796 56.287 0.043 0.000 0.849 447 K CB 1.605 34.123 32.500 0.032 0.000 1.098 447 K HN 0.662 nan 8.250 nan 0.000 0.445 448 S N 0.866 116.448 115.700 -0.196 0.000 2.607 448 S HA 0.639 5.106 4.470 -0.004 0.000 0.303 448 S C -0.558 173.916 174.600 -0.209 0.000 1.086 448 S CA -0.780 57.190 58.200 -0.384 0.000 0.995 448 S CB 1.235 63.923 63.200 -0.855 0.000 1.084 448 S HN 0.592 nan 8.310 nan 0.000 0.507 449 c N 2.535 120.936 118.600 -0.331 0.000 2.535 449 c HA 0.702 5.270 4.570 -0.004 0.000 0.319 449 c C -0.743 173.233 174.090 -0.190 0.000 1.171 449 c CA -0.542 55.685 56.329 -0.169 0.000 1.394 449 c CB 0.466 42.854 42.510 -0.204 0.000 1.990 449 c HN 0.955 nan 8.230 nan 0.000 0.466 450 H N 0.949 120.127 119.070 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 0.005 56.203 56.048 0.250 0.000 1.165 450 H CB 2.133 32.098 29.762 0.338 0.000 1.722 450 H HN 0.719 nan 8.280 nan 0.000 0.543 451 T N 0.185 114.856 114.554 0.195 0.000 2.684 451 T HA 0.114 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 0.942 63.020 62.100 -0.038 0.000 1.148 451 T CB 0.158 68.909 68.868 -0.195 0.000 0.863 451 T HN 0.763 nan 8.240 nan 0.000 0.436 452 A N -0.097 122.772 122.820 0.081 0.000 2.549 452 A HA 0.521 4.838 4.320 -0.004 0.000 0.297 452 A C -0.501 177.042 177.584 -0.069 0.000 0.983 452 A CA -0.533 51.558 52.037 0.091 0.000 0.654 452 A CB 0.431 19.570 19.000 0.233 0.000 1.319 452 A HN 1.270 nan 8.150 nan 0.000 0.428 453 V N 0.016 119.745 119.914 -0.309 0.000 2.715 453 V HA 0.585 4.703 4.120 -0.004 0.000 0.299 453 V C 0.560 176.384 176.094 -0.450 0.000 1.054 453 V CA 1.393 63.175 62.300 -0.863 0.000 1.077 453 V CB 0.835 32.023 31.823 -1.059 0.000 0.972 453 V HN 1.245 nan 8.190 nan 0.000 0.484 454 D N 1.158 121.254 120.400 -0.507 0.000 2.748 454 D HA -0.156 4.482 4.640 -0.004 0.000 0.189 454 D C 0.592 176.771 176.300 -0.202 0.000 0.982 454 D CA 1.466 55.369 54.000 -0.161 0.000 1.017 454 D CB -0.661 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 0.348 120.716 120.500 -0.221 0.000 2.615 455 R HA 0.406 4.743 4.340 -0.004 0.000 0.270 455 R C 1.661 177.975 176.300 0.023 0.000 1.081 455 R CA 0.355 56.310 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 0.829 115.419 114.554 0.060 0.000 2.668 456 T HA -0.167 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 1.622 63.812 62.100 0.149 0.000 1.152 456 T CB -0.153 68.756 68.868 0.068 0.000 0.864 456 T HN 0.721 nan 8.240 nan 0.000 0.419 457 A N 1.128 124.082 122.820 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 -3.056 105.893 108.800 0.249 0.000 2.712 458 G HA2 0.051 4.009 3.960 -0.004 0.000 0.212 458 G HA3 0.051 4.009 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 0.859 46.159 45.100 0.333 0.000 0.789 458 G HN 0.609 nan 8.290 nan 0.000 0.535 459 W N -0.754 120.539 121.300 -0.012 0.000 5.536 459 W HA 0.024 4.682 4.660 -0.003 0.000 0.165 459 W C 1.239 177.651 176.519 -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 1.875 120.643 118.700 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 1.391 121.938 120.570 -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 62.735 61.300 -0.043 0.000 1.343 461 I CB -2.254 35.758 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 1.915 178.943 177.300 -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 -0.300 118.840 119.600 -0.767 0.000 2.117 463 M HA 0.006 4.484 4.480 -0.004 0.000 0.262 463 M C 2.377 178.289 176.300 -0.647 0.000 1.065 463 M CA 1.796 56.427 55.300 -1.115 0.000 1.114 463 M CB -2.451 28.959 32.600 -1.983 0.000 1.361 463 M HN -0.005 nan 8.290 nan 0.000 0.408 464 G N -0.506 108.050 108.800 -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 0.026 121.214 121.223 -0.058 0.000 2.270 465 L HA 0.355 4.693 4.340 -0.004 0.000 0.210 465 L C 2.597 179.497 176.870 0.051 0.000 1.104 465 L CA 0.803 55.681 54.840 0.062 0.000 0.804 465 L CB -0.215 41.939 42.059 0.158 0.000 0.937 465 L HN 0.152 nan 8.230 nan 0.000 0.450 466 L N -2.533 118.627 121.223 -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 0.877 55.553 54.840 -0.272 0.000 0.779 466 L CB -0.536 41.160 42.059 -0.604 0.000 0.922 466 L HN 0.262 nan 8.230 nan 0.000 0.443 467 Y N 1.600 121.795 120.300 -0.175 0.000 2.128 467 Y HA -0.268 4.280 4.550 -0.004 0.000 0.284 467 Y C 2.182 178.042 175.900 -0.066 0.000 1.154 467 Y CA 1.709 59.778 58.100 -0.051 0.000 1.149 467 Y CB -0.205 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 1.610 177.081 175.510 -0.065 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 0.318 120.753 120.500 -0.108 0.000 2.243 469 R HA 0.178 4.515 4.340 -0.004 0.000 0.193 469 R C 1.637 177.869 176.300 -0.113 0.000 0.933 469 R CA 0.229 56.276 56.100 -0.088 0.000 1.105 469 R CB 0.251 30.503 30.300 -0.080 0.000 1.169 469 R HN 0.274 nan 8.270 nan 0.000 0.599 470 I N -2.285 118.177 120.570 -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 -0.131 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 2.008 120.457 118.700 -0.419 0.000 2.686 471 N HA -0.279 4.459 4.740 -0.004 0.000 0.249 471 N C -0.095 175.189 175.510 -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 0.958 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 5.217 4.556 -0.005 0.000 0.296 472 H C -0.418 174.781 175.328 -0.214 0.000 1.421 472 H CA -0.828 55.077 56.048 -0.237 0.000 1.206 472 H CB 0.748 30.414 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 0.567 174.268 174.090 -0.649 0.000 1.460 473 c CA -0.292 55.692 56.329 -0.575 0.000 1.789 473 c CB -1.320 41.080 42.510 -0.183 0.000 2.674 473 c HN 0.604 nan 8.230 nan 0.000 0.582 474 R N 0.683 121.037 120.500 -0.244 0.000 3.956 474 R HA 0.210 4.547 4.340 -0.004 0.000 0.237 474 R C 0.359 176.658 176.300 -0.002 0.000 1.552 474 R CA -0.306 55.789 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 0.960 120.966 119.950 0.094 0.000 2.250 475 F HA -0.225 4.300 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 1.093 59.130 58.000 0.063 0.000 1.348 475 F CB -0.206 38.789 39.000 -0.009 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 4.527 4.640 -0.004 0.000 0.232 476 D C 1.161 177.623 176.300 0.271 0.000 1.055 476 D CA 0.608 54.815 54.000 0.345 0.000 0.891 476 D CB -0.335 40.624 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 0.886 177.599 176.600 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 0.328 120.304 119.950 0.043 0.000 2.179 478 F HA 0.177 4.701 4.527 -0.005 0.000 0.292 478 F C 0.285 175.971 175.800 -0.191 0.000 1.089 478 F CA 0.551 58.472 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 0.309 120.498 119.950 0.398 0.000 2.378 479 F HA 0.388 4.912 4.527 -0.005 0.000 0.325 479 F C 1.554 177.441 175.800 0.146 0.000 1.097 479 F CA -0.574 57.569 58.000 0.239 0.000 1.079 479 F CB 0.845 40.063 39.000 0.362 0.000 1.240 479 F HN -0.275 nan 8.300 nan 0.000 0.519 480 R N 0.377 121.054 120.500 0.295 0.000 2.127 480 R HA 0.102 4.439 4.340 -0.004 0.000 0.217 480 R C -0.290 176.126 176.300 0.193 0.000 1.074 480 R CA 1.033 57.239 56.100 0.176 0.000 0.991 480 R CB 0.159 30.529 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 -0.410 55.508 55.803 0.191 0.000 0.809 481 Q CB 1.775 30.592 28.738 0.132 0.000 1.462 481 Q HN 0.264 nan 8.270 nan 0.000 0.392 482 G N -0.308 108.606 108.800 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 -1.955 173.071 174.900 0.210 0.000 1.339 482 G CA -0.157 45.061 45.100 0.198 0.000 0.803 482 G HN 0.706 nan 8.290 nan 0.000 0.482 483 c N 0.843 119.594 118.600 0.252 0.000 2.801 483 c HA 0.789 5.357 4.570 -0.004 0.000 0.296 483 c C 0.311 174.595 174.090 0.322 0.000 1.054 483 c CA 0.293 56.780 56.329 0.263 0.000 1.442 483 c CB -0.605 42.094 42.510 0.316 0.000 1.860 483 c HN 1.444 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 -1.151 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 1.231 178.546 177.300 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 32.439 31.700 0.276 0.000 0.794 486 G N 0.796 109.591 108.800 -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 0.477 175.319 174.900 -0.098 0.000 0.979 486 G CA 0.141 45.208 45.100 -0.054 0.000 0.641 486 G HN 0.606 nan 8.290 nan 0.000 0.530 487 S N -0.443 115.205 115.700 -0.087 0.000 2.669 487 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 1.225 487 S CA -0.441 57.715 58.200 -0.072 0.000 0.991 487 S CB 1.069 64.243 63.200 -0.042 0.000 0.987 487 S HN 0.461 nan 8.310 nan 0.000 0.552 488 Q N 1.399 121.201 119.800 0.002 0.000 2.239 488 Q HA 0.007 4.344 4.340 -0.004 0.000 0.286 488 Q C 0.960 176.973 176.000 0.021 0.000 1.102 488 Q CA 0.118 55.929 55.803 0.013 0.000 0.936 488 Q CB 0.436 29.190 28.738 0.027 0.000 1.127 488 Q HN 0.360 nan 8.270 nan 0.000 0.380 489 K N 1.967 122.373 120.400 0.011 0.000 2.227 489 K HA -0.243 4.074 4.320 -0.004 0.000 0.208 489 K C 0.634 177.248 176.600 0.024 0.000 1.045 489 K CA 1.828 58.123 56.287 0.013 0.000 0.931 489 K CB -0.151 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 -0.802 117.915 118.700 0.029 0.000 2.235 490 N HA -0.021 4.716 4.740 -0.004 0.000 0.231 490 N C -0.119 175.422 175.510 0.051 0.000 1.177 490 N CA -0.237 52.835 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 -0.611 115.128 115.700 0.064 0.000 2.655 491 S HA 0.293 4.760 4.470 -0.004 0.000 0.265 491 S C 1.393 176.056 174.600 0.105 0.000 1.240 491 S CA -0.074 58.179 58.200 0.089 0.000 0.986 491 S CB 1.009 64.274 63.200 0.109 0.000 0.985 491 S HN 0.251 nan 8.310 nan 0.000 0.562 492 S N 0.978 116.756 115.700 0.130 0.000 2.365 492 S HA -0.139 4.329 4.470 -0.004 0.000 0.225 492 S C 1.602 176.304 174.600 0.170 0.000 1.039 492 S CA 1.228 59.517 58.200 0.148 0.000 1.033 492 S CB -1.190 62.117 63.200 0.178 0.000 0.887 492 S HN 0.649 nan 8.310 nan 0.000 0.447 493 L N 0.331 121.676 121.223 0.203 0.000 2.784 493 L HA 0.050 4.387 4.340 -0.004 0.000 0.247 493 L C 1.057 178.027 176.870 0.166 0.000 1.162 493 L CA -0.026 54.947 54.840 0.221 0.000 0.881 493 L CB -0.751 41.463 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 2.128 176.273 174.090 0.091 0.000 1.424 494 c CA -0.469 55.920 56.329 0.100 0.000 1.772 494 c CB 0.008 42.556 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 0.886 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 0.177 121.475 121.223 0.125 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 0.016 42.196 42.059 0.202 0.000 1.036 496 L HN 0.116 nan 8.230 nan 0.000 0.459 497 c N 0.116 118.769 118.600 0.087 0.000 2.705 497 c HA 0.182 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 -0.011 56.286 56.329 -0.052 0.000 2.339 497 c CB 1.361 43.879 42.510 0.013 0.000 2.576 497 c HN 0.440 nan 8.230 nan 0.000 0.716 498 V N -1.269 118.402 119.914 -0.404 0.000 3.219 498 V HA 0.393 4.511 4.120 -0.004 0.000 0.214 498 V C 1.055 177.014 176.094 -0.225 0.000 1.433 498 V CA 0.814 62.905 62.300 -0.349 0.000 1.301 498 V CB -1.525 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 2.591 111.255 108.800 -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 -1.056 173.800 174.900 -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 1.084 178.363 177.300 -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 0.147 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 -0.527 62.652 63.200 -0.035 0.000 1.099 501 S HN -0.148 nan 8.310 nan 0.000 0.524 502 V N 3.817 123.709 119.914 -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 0.102 62.380 62.300 -0.036 0.000 1.062 502 V CB -0.195 31.609 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 1.221 175.308 174.090 -0.005 0.000 1.137 503 c CA -0.073 56.262 56.329 0.011 0.000 1.470 503 c CB -1.955 40.564 42.510 0.015 0.000 1.799 503 c HN 1.286 nan 8.230 nan 0.000 0.653 504 A N 1.366 124.165 122.820 -0.035 0.000 2.445 504 A HA 0.536 4.853 4.320 -0.004 0.000 0.242 504 A C -1.382 176.127 177.584 -0.125 0.000 1.075 504 A CA 0.018 52.009 52.037 -0.077 0.000 0.777 504 A CB 0.220 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 -1.117 175.769 177.300 -0.690 0.000 1.778 505 P CA 0.014 62.983 63.100 -0.218 0.000 0.912 505 P CB -0.730 30.943 31.700 -0.045 0.000 1.861 506 N N -1.315 116.800 118.700 -0.974 0.000 3.364 506 N HA 0.168 4.905 4.740 -0.004 0.000 0.294 506 N C 0.432 175.530 175.510 -0.687 0.000 1.562 506 N CA -0.835 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 -0.028 4.710 4.740 -0.004 0.000 0.184 507 N C 0.516 176.089 175.510 0.105 0.000 1.037 507 N CA 0.557 53.672 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 0.393 120.918 120.500 0.041 0.000 2.323 508 R HA 0.014 4.351 4.340 -0.004 0.000 0.198 508 R C 0.030 176.334 176.300 0.007 0.000 0.988 508 R CA 0.190 56.317 56.100 0.045 0.000 1.041 508 R CB 0.097 30.406 30.300 0.015 0.000 0.926 508 R HN 0.123 nan 8.270 nan 0.000 0.476 509 E N -0.304 119.898 120.200 0.003 0.000 2.158 509 E HA 0.198 4.545 4.350 -0.004 0.000 0.271 509 E C 0.853 177.496 176.600 0.072 0.000 0.911 509 E CA -0.462 55.946 56.400 0.014 0.000 0.767 509 E CB 1.446 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 3.649 112.435 108.800 -0.023 0.000 2.418 510 G HA2 -0.242 3.715 3.960 -0.004 0.000 0.217 510 G HA3 -0.242 3.715 3.960 -0.004 0.000 0.217 510 G C 0.424 175.429 174.900 0.175 0.000 1.158 510 G CA 0.564 45.664 45.100 0.001 0.000 0.771 510 G HN 0.573 nan 8.290 nan 0.000 0.545 511 Y N -0.428 119.879 120.300 0.013 0.000 2.496 511 Y HA 0.324 4.872 4.550 -0.004 0.000 0.313 511 Y C 0.055 176.002 175.900 0.079 0.000 1.184 511 Y CA -1.992 56.107 58.100 -0.002 0.000 1.275 511 Y CB -1.172 37.282 38.460 -0.009 0.000 1.103 511 Y HN 0.236 nan 8.280 nan 0.000 0.513 512 Y N 0.769 121.157 120.300 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 39.069 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 0.335 120.576 120.300 -0.100 0.000 2.097 514 Y HA -0.113 4.435 4.550 -0.004 0.000 0.282 514 Y C 3.473 179.379 175.900 0.009 0.000 1.152 514 Y CA 2.705 60.776 58.100 -0.048 0.000 1.136 514 Y CB -1.128 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 4.179 4.350 -0.004 0.000 0.266 515 T C 2.291 177.088 174.700 0.162 0.000 1.037 515 T CA 1.547 63.788 62.100 0.236 0.000 1.146 515 T CB -1.078 67.944 68.868 0.255 0.000 0.865 515 T HN 0.581 nan 8.240 nan 0.000 0.435 516 G N 1.043 109.891 108.800 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 1.763 176.616 174.900 -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 -0.187 122.620 122.820 -0.022 0.000 2.014 517 A HA 0.226 4.544 4.320 -0.004 0.000 0.218 517 A C 2.060 179.588 177.584 -0.093 0.000 1.163 517 A CA 1.165 53.163 52.037 -0.064 0.000 0.652 517 A CB -0.370 18.646 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 -0.045 4.479 4.527 -0.005 0.000 0.294 518 F C 2.289 177.943 175.800 -0.244 0.000 1.107 518 F CA 1.547 59.454 58.000 -0.155 0.000 1.234 518 F CB -0.486 38.495 39.000 -0.031 0.000 1.002 518 F HN 0.252 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 2.616 178.386 176.300 -0.883 0.000 1.139 519 R CA 2.086 57.544 56.100 -1.070 0.000 0.952 519 R CB -1.426 27.929 30.300 -1.575 0.000 0.854 519 R HN 0.547 nan 8.270 nan 0.000 0.436 520 c N 0.673 118.614 118.600 -1.098 0.000 2.391 520 c HA -0.142 4.425 4.570 -0.004 0.000 0.276 520 c C 2.583 176.299 174.090 -0.624 0.000 1.217 520 c CA 1.121 56.656 56.329 -1.323 0.000 1.766 520 c CB -1.242 40.593 42.510 -1.125 0.000 2.046 520 c HN 0.714 nan 8.230 nan 0.000 0.475 521 L N 0.855 121.784 121.223 -0.489 0.000 2.093 521 L HA 0.013 4.350 4.340 -0.004 0.000 0.208 521 L C 2.487 179.189 176.870 -0.280 0.000 1.085 521 L CA 2.017 56.657 54.840 -0.333 0.000 0.755 521 L CB -0.860 41.015 42.059 -0.307 0.000 0.904 521 L HN 0.278 nan 8.230 nan 0.000 0.435 522 V N -0.264 119.417 119.914 -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 2.119 64.299 62.300 -0.199 0.000 1.048 522 V CB -0.512 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 -0.807 119.298 120.200 -0.158 0.000 2.251 523 E HA 0.050 4.397 4.350 -0.004 0.000 0.194 523 E C 1.649 178.228 176.600 -0.034 0.000 0.964 523 E CA 0.444 56.805 56.400 -0.064 0.000 0.868 523 E CB 0.276 29.955 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 0.173 4.491 4.320 -0.004 0.000 0.214 524 K C 0.711 177.286 176.600 -0.041 0.000 1.575 524 K CA 0.147 56.422 56.287 -0.021 0.000 1.042 524 K CB 1.476 34.004 32.500 0.047 0.000 1.338 524 K HN -0.037 nan 8.250 nan 0.000 0.590 525 G N 1.028 109.767 108.800 -0.102 0.000 2.522 525 G HA2 0.175 4.133 3.960 -0.004 0.000 0.304 525 G HA3 0.175 4.133 3.960 -0.004 0.000 0.304 525 G C -0.256 174.598 174.900 -0.077 0.000 1.210 525 G CA -0.303 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 -1.466 118.894 120.400 -0.068 0.000 2.355 526 D HA 0.082 4.719 4.640 -0.004 0.000 0.206 526 D C 0.413 176.663 176.300 -0.083 0.000 1.010 526 D CA 0.456 54.430 54.000 -0.044 0.000 0.875 526 D CB 1.212 42.010 40.800 -0.004 0.000 0.966 526 D HN 0.135 nan 8.370 nan 0.000 0.512 527 V N 0.063 119.866 119.914 -0.185 0.000 2.888 527 V HA 0.696 4.813 4.120 -0.004 0.000 0.309 527 V C -1.758 174.043 176.094 -0.489 0.000 1.114 527 V CA -0.803 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 5.624 128.149 122.820 -0.492 0.000 2.355 528 A HA 0.911 5.228 4.320 -0.004 0.000 0.317 528 A C -1.417 175.838 177.584 -0.548 0.000 1.094 528 A CA -0.410 51.372 52.037 -0.426 0.000 0.764 528 A CB 1.159 20.070 19.000 -0.148 0.000 1.230 528 A HN 0.737 nan 8.150 nan 0.000 0.448 529 F N 2.279 122.180 119.950 -0.081 0.000 2.361 529 F HA 0.560 5.084 4.527 -0.005 0.000 0.364 529 F C 0.477 176.323 175.800 0.077 0.000 1.117 529 F CA -0.270 57.737 58.000 0.010 0.000 1.071 529 F CB 1.752 40.758 39.000 0.009 0.000 1.188 529 F HN 0.550 nan 8.300 nan 0.000 0.464 530 V N -0.302 119.755 119.914 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 4.765 4.320 -0.004 0.000 0.257 531 K C 1.184 177.710 176.600 -0.122 0.000 1.007 531 K CA 0.318 56.583 56.287 -0.036 0.000 0.928 531 K CB 1.369 33.602 32.500 -0.444 0.000 1.013 531 K HN 0.942 nan 8.250 nan 0.000 0.473 532 S N 0.985 116.627 115.700 -0.096 0.000 2.382 532 S HA -0.179 4.288 4.470 -0.004 0.000 0.228 532 S C 1.435 175.929 174.600 -0.176 0.000 1.027 532 S CA 0.739 58.873 58.200 -0.110 0.000 0.991 532 S CB -0.298 62.854 63.200 -0.080 0.000 0.823 532 S HN 0.650 nan 8.310 nan 0.000 0.469 533 Q N 1.044 120.701 119.800 -0.238 0.000 2.515 533 Q HA 0.088 4.425 4.340 -0.004 0.000 0.212 533 Q C 1.766 177.586 176.000 -0.300 0.000 0.970 533 Q CA 0.873 56.523 55.803 -0.255 0.000 0.941 533 Q CB -0.927 27.643 28.738 -0.280 0.000 0.998 533 Q HN 0.685 nan 8.270 nan 0.000 0.518 534 T N -0.021 114.329 114.554 -0.339 0.000 2.777 534 T HA -0.082 4.265 4.350 -0.004 0.000 0.266 534 T C 2.047 176.408 174.700 -0.564 0.000 1.040 534 T CA 1.084 62.946 62.100 -0.396 0.000 1.141 534 T CB -0.062 68.599 68.868 -0.344 0.000 0.868 534 T HN 0.071 nan 8.240 nan 0.000 0.444 535 V N 1.434 120.973 119.914 -0.624 0.000 2.295 535 V HA -0.118 4.000 4.120 -0.004 0.000 0.246 535 V C 2.480 178.333 176.094 -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 -0.237 120.832 121.223 -0.256 0.000 2.083 536 L HA -0.187 4.151 4.340 -0.004 0.000 0.209 536 L C 2.470 179.245 176.870 -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 4.296 4.340 -0.004 0.000 0.209 537 Q C 0.864 176.786 176.000 -0.129 0.000 0.965 537 Q CA 0.676 56.388 55.803 -0.153 0.000 0.910 537 Q CB 0.085 28.725 28.738 -0.164 0.000 0.980 537 Q HN 0.548 nan 8.270 nan 0.000 0.491 538 N N 0.163 118.765 118.700 -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 0.292 53.284 53.050 -0.097 0.000 0.889 538 N CB 1.293 39.796 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 71.171 68.868 0.102 0.000 1.177 539 T HN 0.059 nan 8.240 nan 0.000 0.546 540 G N -0.551 108.251 108.800 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 1.210 176.093 174.900 -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 -0.409 3.548 3.960 -0.004 0.000 0.269 541 G HA3 -0.409 3.548 3.960 -0.004 0.000 0.269 541 G C 1.390 176.255 174.900 -0.058 0.000 0.977 541 G CA 1.518 46.585 45.100 -0.054 0.000 0.652 541 G HN 1.000 nan 8.290 nan 0.000 0.539 542 R N -0.272 120.193 120.500 -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 57.132 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 0.744 119.380 118.700 -0.106 0.000 2.444 543 N HA 0.008 4.745 4.740 -0.004 0.000 0.262 543 N C 0.046 175.446 175.510 -0.185 0.000 0.974 543 N CA -0.126 52.838 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 1.525 117.150 115.700 -0.125 0.000 2.605 544 S HA 0.148 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 -0.253 57.884 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 2.365 122.449 120.200 -0.192 0.000 2.383 545 E HA 0.146 4.493 4.350 -0.004 0.000 0.264 545 E C -1.654 174.824 176.600 -0.204 0.000 1.050 545 E CA -2.064 54.251 56.400 -0.141 0.000 0.896 545 E CB 0.419 30.093 29.700 -0.043 0.000 0.982 545 E HN 0.076 nan 8.360 nan 0.000 0.424 546 P HA -0.254 nan 4.420 nan 0.000 0.219 546 P C 1.077 178.387 177.300 0.017 0.000 1.158 546 P CA 1.587 64.700 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 -1.089 120.236 121.300 0.041 0.000 2.465 547 W HA 0.206 4.864 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 -1.302 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 0.379 122.712 122.820 -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 0.244 51.843 52.037 -0.730 0.000 0.944 548 A CB -0.225 17.918 19.000 -1.430 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 0.224 176.780 176.600 -0.073 0.000 1.049 549 K CA 1.922 58.125 56.287 -0.140 0.000 0.933 549 K CB -0.112 32.329 32.500 -0.097 0.000 0.717 549 K HN 0.367 nan 8.250 nan 0.000 0.442 550 D N -0.148 120.225 120.400 -0.044 0.000 2.363 550 D HA 0.081 4.718 4.640 -0.004 0.000 0.214 550 D C -0.016 176.295 176.300 0.019 0.000 1.093 550 D CA -0.055 53.939 54.000 -0.009 0.000 0.837 550 D CB 0.158 40.958 40.800 0.000 0.000 0.948 550 D HN 0.156 nan 8.370 nan 0.000 0.507 551 L N 0.946 122.193 121.223 0.039 0.000 2.439 551 L HA 0.177 4.514 4.340 -0.004 0.000 0.269 551 L C 0.658 177.611 176.870 0.138 0.000 1.179 551 L CA 0.096 55.015 54.840 0.132 0.000 0.828 551 L CB 0.578 42.778 42.059 0.235 0.000 1.106 551 L HN -0.389 nan 8.230 nan 0.000 0.467 552 K N 2.022 122.515 120.400 0.156 0.000 2.397 552 K HA 0.125 4.442 4.320 -0.004 0.000 0.253 552 K C 0.467 177.183 176.600 0.193 0.000 0.932 552 K CA -0.478 55.880 56.287 0.117 0.000 0.795 552 K CB 1.938 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 1.944 58.472 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 0.344 120.583 120.200 0.066 0.000 2.435 554 E HA -0.068 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 0.783 57.186 56.400 0.005 0.000 0.865 554 E CB 0.206 29.900 29.700 -0.010 0.000 0.833 554 E HN 0.326 nan 8.360 nan 0.000 0.510 555 D N -0.394 119.869 120.400 -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 -0.852 0.000 1.020 555 D CA 0.632 54.297 54.000 -0.558 0.000 0.892 555 D CB 0.124 40.450 40.800 -0.791 0.000 0.900 555 D HN 0.095 nan 8.370 nan 0.000 0.531 556 F N 0.243 120.233 119.950 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 -0.988 57.059 58.000 0.078 0.000 0.940 556 F CB 1.775 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 1.053 121.391 120.200 0.230 0.000 2.423 557 E HA 0.675 5.023 4.350 -0.004 0.000 0.269 557 E C -1.506 175.164 176.600 0.118 0.000 0.948 557 E CA -1.024 55.456 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 0.031 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 -0.557 176.291 176.870 -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 3.122 121.694 118.600 -0.047 0.000 2.398 560 c HA 0.248 4.816 4.570 -0.004 0.000 0.364 560 c C 2.030 175.976 174.090 -0.239 0.000 1.219 560 c CA -0.727 55.511 56.329 -0.151 0.000 2.312 560 c CB 1.124 43.581 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 -0.149 4.189 4.340 -0.004 0.000 0.211 561 L C 2.013 178.808 176.870 -0.124 0.000 1.089 561 L CA 1.629 56.171 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 -0.790 119.569 120.400 -0.068 0.000 2.352 562 D HA 0.029 4.666 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 0.805 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 0.296 nan 8.370 nan 0.000 0.529 563 G N -0.412 108.458 108.800 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 -1.160 113.431 114.554 0.062 0.000 2.770 564 T HA 0.726 5.073 4.350 -0.004 0.000 0.281 564 T C 0.306 175.036 174.700 0.050 0.000 0.981 564 T CA -0.029 62.099 62.100 0.047 0.000 0.955 564 T CB 1.545 70.428 68.868 0.024 0.000 1.060 564 T HN 0.578 nan 8.240 nan 0.000 0.531 565 R N -0.094 120.430 120.500 0.041 0.000 2.744 565 R HA 0.701 5.039 4.340 -0.004 0.000 0.279 565 R C -0.707 175.611 176.300 0.031 0.000 0.977 565 R CA -0.992 55.134 56.100 0.043 0.000 0.906 565 R CB 2.204 32.535 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 -2.145 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 0.738 178.065 177.300 0.045 0.000 1.230 567 P CA -0.331 62.795 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 1.458 121.406 119.914 0.056 0.000 2.720 568 V HA -0.204 3.913 4.120 -0.004 0.000 0.256 568 V C 1.959 178.064 176.094 0.018 0.000 1.082 568 V CA 2.599 64.922 62.300 0.039 0.000 1.101 568 V CB -1.329 30.525 31.823 0.051 0.000 0.693 568 V HN 0.703 nan 8.190 nan 0.000 0.479 569 S N -0.951 114.761 115.700 0.020 0.000 2.607 569 S HA 0.002 4.470 4.470 -0.004 0.000 0.224 569 S C 1.271 175.884 174.600 0.023 0.000 0.969 569 S CA 0.489 58.695 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 1.729 178.379 176.600 0.083 0.000 1.016 570 E CA 0.353 56.787 56.400 0.057 0.000 0.921 570 E CB 0.445 30.172 29.700 0.044 0.000 1.034 570 E HN 0.566 nan 8.360 nan 0.000 0.468 571 A N 1.256 124.120 122.820 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 1.993 54.084 52.037 0.091 0.000 0.647 571 A CB -0.998 18.026 19.000 0.040 0.000 0.825 571 A HN 0.440 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 0.571 176.007 175.328 0.180 0.000 1.118 572 H CA 1.899 58.000 56.048 0.089 0.000 1.256 572 H CB 0.028 29.804 29.762 0.024 0.000 1.365 572 H HN 0.498 nan 8.280 nan 0.000 0.502 573 N N -0.810 117.975 118.700 0.142 0.000 2.204 573 N HA 0.043 4.780 4.740 -0.004 0.000 0.219 573 N C -0.281 175.205 175.510 -0.040 0.000 1.151 573 N CA 0.195 53.263 53.050 0.030 0.000 0.867 573 N CB 0.608 39.134 38.487 0.065 0.000 1.043 573 N HN 0.151 nan 8.380 nan 0.000 0.516 574 c N 2.552 121.148 118.600 -0.007 0.000 3.319 574 c HA 0.219 4.787 4.570 -0.004 0.000 0.200 574 c C -0.661 173.398 174.090 -0.052 0.000 1.332 574 c CA -0.522 55.761 56.329 -0.076 0.000 1.170 574 c CB -1.284 41.208 42.510 -0.030 0.000 1.855 574 c HN 0.487 nan 8.230 nan 0.000 0.593 575 H N 0.607 119.601 119.070 -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 0.301 121.477 121.223 -0.078 0.000 2.049 576 L HA 0.317 4.654 4.340 -0.004 0.000 0.203 576 L C 1.094 177.926 176.870 -0.064 0.000 1.074 576 L CA 1.385 56.119 54.840 -0.178 0.000 0.749 576 L CB -0.224 41.760 42.059 -0.125 0.000 0.907 576 L HN 0.811 nan 8.230 nan 0.000 0.439 577 A N -1.027 121.864 122.820 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 0.055 0.000 1.077 577 A CA -0.723 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 -0.263 120.114 120.400 -0.040 0.000 2.098 578 K HA 0.733 5.050 4.320 -0.004 0.000 0.258 578 K C -0.381 176.069 176.600 -0.251 0.000 0.973 578 K CA 0.107 56.291 56.287 -0.173 0.000 0.898 578 K CB 1.906 34.318 32.500 -0.146 0.000 1.057 578 K HN 1.080 nan 8.250 nan 0.000 0.447 579 A N 3.319 125.869 122.820 -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 -0.669 0.000 1.066 579 A CA -1.887 49.737 52.037 -0.688 0.000 0.730 579 A CB 1.006 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 -0.097 62.808 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 0.885 119.762 118.700 0.296 0.000 2.381 581 N HA 0.015 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 53.694 53.050 0.680 0.000 0.896 581 N CB -0.277 38.493 38.487 0.473 0.000 1.118 581 N HN 0.476 nan 8.380 nan 0.000 0.438 582 H N -0.424 118.990 119.070 0.572 0.000 2.852 582 H HA 0.385 4.939 4.556 -0.004 0.000 0.362 582 H C -0.228 175.312 175.328 0.352 0.000 1.122 582 H CA -0.337 55.974 56.048 0.438 0.000 1.419 582 H CB 0.629 30.636 29.762 0.408 0.000 1.401 582 H HN 0.551 nan 8.280 nan 0.000 0.609 583 A N 2.182 125.223 122.820 0.369 0.000 2.539 583 A HA 0.438 4.756 4.320 -0.004 0.000 0.296 583 A C -0.831 176.844 177.584 0.153 0.000 1.073 583 A CA -0.700 51.429 52.037 0.155 0.000 0.700 583 A CB 1.312 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 62.317 62.300 0.132 0.000 1.010 584 V CB 0.988 32.956 31.823 0.242 0.000 0.988 584 V HN 1.132 nan 8.190 nan 0.000 0.478 585 V N 2.049 121.945 119.914 -0.030 0.000 2.960 585 V HA 0.991 5.108 4.120 -0.004 0.000 0.315 585 V C -0.334 175.704 176.094 -0.093 0.000 1.087 585 V CA -0.192 62.079 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 0.815 nan 8.190 nan 0.000 0.437 586 S N 0.885 116.546 115.700 -0.065 0.000 2.790 586 S HA 0.656 5.124 4.470 -0.004 0.000 0.292 586 S C -0.842 173.729 174.600 -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 1.041 121.516 120.500 -0.043 0.000 2.532 587 R HA 0.457 4.794 4.340 -0.004 0.000 0.272 587 R C 1.041 177.331 176.300 -0.016 0.000 1.032 587 R CA -0.799 55.284 56.100 -0.029 0.000 1.089 587 R CB 0.481 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 1.630 122.025 120.400 -0.009 0.000 2.059 588 K HA -0.252 4.065 4.320 -0.004 0.000 0.212 588 K C 1.455 178.053 176.600 -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 1.030 121.425 120.400 -0.008 0.000 2.116 589 D HA -0.235 4.403 4.640 -0.004 0.000 0.193 589 D C 1.492 177.789 176.300 -0.005 0.000 0.998 589 D CA 1.531 55.527 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 -0.116 120.279 120.400 -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 0.305 32.797 32.500 -0.013 0.000 0.853 590 K HN 0.185 nan 8.250 nan 0.000 0.523 591 A N 1.178 124.002 122.820 0.006 0.000 1.873 591 A HA -0.232 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 2.145 54.191 52.037 0.015 0.000 0.629 591 A CB -0.884 18.125 19.000 0.014 0.000 0.826 591 A HN 0.412 nan 8.150 nan 0.000 0.447 592 A N -0.939 121.896 122.820 0.025 0.000 1.859 592 A HA -0.272 4.045 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 -0.854 117.763 118.600 0.029 0.000 2.349 593 c HA -0.169 4.399 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 1.697 58.045 56.329 0.031 0.000 1.769 593 c CB -1.570 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 3.864 4.120 -0.004 0.000 0.248 594 V C 2.514 178.684 176.094 0.127 0.000 1.053 594 V CA 2.543 64.898 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 -0.333 120.128 120.400 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 2.318 58.669 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 1.800 177.854 176.000 0.089 0.000 1.015 596 Q CA 2.298 58.147 55.803 0.076 0.000 0.890 596 Q CB -0.243 28.528 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 0.757 57.101 56.287 0.094 0.000 0.945 597 K CB -0.308 32.230 32.500 0.063 0.000 0.732 597 K HN 0.318 nan 8.250 nan 0.000 0.451 598 L N 0.470 121.807 121.223 0.190 0.000 2.049 598 L HA -0.063 4.274 4.340 -0.004 0.000 0.203 598 L C 2.475 179.467 176.870 0.203 0.000 1.074 598 L CA 0.702 55.698 54.840 0.259 0.000 0.749 598 L CB -0.491 41.768 42.059 0.333 0.000 0.907 598 L HN 0.043 nan 8.230 nan 0.000 0.439 599 L N -0.145 121.174 121.223 0.159 0.000 2.043 599 L HA -0.289 4.049 4.340 -0.004 0.000 0.212 599 L C 2.251 179.194 176.870 0.122 0.000 1.075 599 L CA 1.386 56.302 54.840 0.127 0.000 0.752 599 L CB -0.680 41.438 42.059 0.098 0.000 0.891 599 L HN 0.331 nan 8.230 nan 0.000 0.432 600 D N 0.015 120.487 120.400 0.120 0.000 2.097 600 D HA -0.154 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 1.116 55.187 54.000 0.118 0.000 0.827 600 D CB -0.284 40.578 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 2.191 601 L HA -0.180 4.158 4.340 -0.004 0.000 0.212 601 L C 2.488 179.547 176.870 0.315 0.000 1.103 601 L CA 0.905 55.930 54.840 0.310 0.000 0.769 601 L CB -0.276 41.979 42.059 0.326 0.000 0.908 601 L HN 0.057 nan 8.230 nan 0.000 0.438 602 Q N -0.327 119.586 119.800 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 1.429 57.296 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 0.791 120.766 119.914 0.101 0.000 2.407 603 V HA -0.226 3.892 4.120 -0.004 0.000 0.248 603 V C 1.506 177.596 176.094 -0.005 0.000 1.055 603 V CA 2.078 64.407 62.300 0.049 0.000 1.049 603 V CB -0.286 31.568 31.823 0.052 0.000 0.662 603 V HN 0.385 nan 8.190 nan 0.000 0.455 604 E N -2.155 118.045 120.200 0.001 0.000 2.498 604 E HA 0.168 4.515 4.350 -0.004 0.000 0.203 604 E C 0.726 176.983 176.600 -0.572 0.000 1.013 604 E CA 0.165 56.392 56.400 -0.289 0.000 0.927 604 E CB 0.479 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 -0.805 119.116 119.950 -0.048 0.000 2.915 605 F HA 0.268 4.793 4.527 -0.004 0.000 0.347 605 F C 1.147 176.760 175.800 -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 4.023 3.960 -0.004 0.000 0.253 606 G HA3 0.065 4.023 3.960 -0.004 0.000 0.253 606 G C 0.961 175.858 174.900 -0.004 0.000 1.439 606 G CA 0.300 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 -0.747 118.035 118.700 0.137 0.000 2.069 607 N HA -0.218 4.519 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 2.860 55.959 53.050 0.082 0.000 0.869 607 N CB -1.220 37.307 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 0.424 175.086 174.700 -0.063 0.000 1.032 608 T CA 1.363 63.441 62.100 -0.036 0.000 1.155 608 T CB -0.680 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 1.990 121.852 119.914 -0.087 0.000 2.486 609 V HA 0.064 4.181 4.120 -0.004 0.000 0.290 609 V C 1.505 177.546 176.094 -0.090 0.000 0.991 609 V CA 0.238 62.473 62.300 -0.108 0.000 1.142 609 V CB 0.011 31.754 31.823 -0.132 0.000 0.926 609 V HN 0.489 nan 8.190 nan 0.000 0.472 610 A N 4.147 126.918 122.820 -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 1.126 53.122 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 -2.756 117.589 120.400 -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 1.467 42.220 40.800 -0.079 0.000 1.317 611 D HN 0.028 nan 8.370 nan 0.000 0.497 612 c N 1.609 120.081 118.600 -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 -0.057 56.102 56.329 -0.283 0.000 1.709 612 c CB -0.618 41.565 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 2.496 613 S HA -0.060 4.408 4.470 -0.004 0.000 0.224 613 S C 2.086 176.667 174.600 -0.032 0.000 0.996 613 S CA 1.210 59.363 58.200 -0.079 0.000 0.927 613 S CB -0.020 63.145 63.200 -0.059 0.000 0.774 613 S HN 0.840 nan 8.310 nan 0.000 0.524 614 S N 0.841 116.518 115.700 -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 0.082 58.276 58.200 -0.011 0.000 0.955 614 S CB -0.107 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 -0.206 120.194 120.400 0.000 0.000 2.185 615 K HA 0.436 4.754 4.320 -0.004 0.000 0.240 615 K C -1.379 175.281 176.600 0.100 0.000 0.983 615 K CA -1.047 55.270 56.287 0.050 0.000 0.873 615 K CB 1.114 33.598 32.500 -0.027 0.000 1.118 615 K HN 0.222 nan 8.250 nan 0.000 0.441 616 F N 1.746 121.780 119.950 0.141 0.000 2.443 616 F HA 0.261 4.785 4.527 -0.004 0.000 0.353 616 F C -0.786 175.128 175.800 0.192 0.000 1.101 616 F CA 0.029 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 8.238 126.264 118.600 -0.955 0.000 2.346 617 c HA 0.299 4.866 4.570 -0.004 0.000 0.326 617 c C 1.351 174.818 174.090 -1.039 0.000 1.224 617 c CA -0.739 55.173 56.329 -0.694 0.000 1.408 617 c CB 0.817 43.099 42.510 -0.379 0.000 2.089 617 c HN 1.061 nan 8.230 nan 0.000 0.456 618 M N 1.659 120.742 119.600 -0.862 0.000 2.065 618 M HA -0.062 4.415 4.480 -0.004 0.000 0.259 618 M C 0.758 176.676 176.300 -0.636 0.000 1.069 618 M CA 2.260 56.978 55.300 -0.969 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 -1.677 118.086 119.950 -0.312 0.000 2.731 619 F HA 0.158 4.682 4.527 -0.004 0.000 0.304 619 F C 0.543 176.291 175.800 -0.087 0.000 1.133 619 F CA -0.168 57.720 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 2.495 620 H HA 0.578 5.131 4.556 -0.004 0.000 0.348 620 H C -0.586 174.683 175.328 -0.099 0.000 1.113 620 H CA -0.801 55.188 56.048 -0.099 0.000 1.195 620 H CB 1.570 31.235 29.762 -0.162 0.000 1.521 620 H HN -0.071 nan 8.280 nan 0.000 0.509 621 S N 3.885 119.224 115.700 -0.601 0.000 2.521 621 S HA 0.225 4.693 4.470 -0.004 0.000 0.295 621 S C 0.877 175.327 174.600 -0.249 0.000 1.098 621 S CA -0.883 57.159 58.200 -0.263 0.000 0.999 621 S CB 1.564 64.705 63.200 -0.099 0.000 1.034 621 S HN 0.881 nan 8.310 nan 0.000 0.483 622 K N 2.215 122.592 120.400 -0.037 0.000 2.044 622 K HA -0.085 4.232 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 2.060 58.367 56.287 0.034 0.000 0.927 622 K CB -0.332 32.227 32.500 0.099 0.000 0.713 622 K HN 0.720 nan 8.250 nan 0.000 0.443 623 T N 0.049 114.597 114.554 -0.011 0.000 3.130 623 T HA 0.161 4.509 4.350 -0.004 0.000 0.206 623 T C -0.403 174.284 174.700 -0.022 0.000 0.785 623 T CA -0.149 61.935 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 2.262 122.668 120.400 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 -0.426 55.883 56.287 0.036 0.000 0.801 624 K CB 1.497 34.045 32.500 0.080 0.000 1.139 624 K HN 0.441 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 4.446 4.640 -0.004 0.000 0.233 625 D C -0.370 176.031 176.300 0.169 0.000 1.143 625 D CA 0.758 54.838 54.000 0.134 0.000 0.700 625 D CB -1.136 39.761 40.800 0.160 0.000 1.076 625 D HN 0.403 nan 8.370 nan 0.000 0.430 626 L N 0.331 121.639 121.223 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 0.439 42.581 42.059 0.138 0.000 1.143 626 L HN 0.178 nan 8.230 nan 0.000 0.452 627 L N 0.989 122.301 121.223 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 1.603 56.457 54.840 0.024 0.000 2.643 627 L CB -1.394 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 -1.092 119.005 119.950 0.245 0.000 2.611 628 F HA 0.602 5.127 4.527 -0.004 0.000 0.324 628 F C 0.894 176.818 175.800 0.207 0.000 1.061 628 F CA -0.853 57.310 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 1.190 121.924 120.500 0.390 0.000 2.401 629 R HA 0.042 4.380 4.340 -0.004 0.000 0.299 629 R C 0.321 176.706 176.300 0.140 0.000 1.064 629 R CA -0.082 56.132 56.100 0.189 0.000 1.000 629 R CB 0.315 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 1.931 122.376 120.400 0.074 0.000 2.265 630 D HA -0.164 4.473 4.640 -0.004 0.000 0.208 630 D C 0.696 176.996 176.300 -0.001 0.000 0.977 630 D CA 1.344 55.362 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 0.601 nan 8.370 nan 0.000 0.485 631 D N -0.451 119.921 120.400 -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 40.023 40.800 -0.160 0.000 0.925 631 D HN -0.193 nan 8.370 nan 0.000 0.513 632 T N 0.656 115.192 114.554 -0.031 0.000 2.870 632 T HA 0.119 4.466 4.350 -0.004 0.000 0.300 632 T C 0.928 175.299 174.700 -0.547 0.000 0.989 632 T CA -0.178 61.745 62.100 -0.295 0.000 1.139 632 T CB 1.782 70.303 68.868 -0.578 0.000 0.920 632 T HN -0.142 nan 8.240 nan 0.000 0.537 633 K N 1.014 121.110 120.400 -0.507 0.000 2.216 633 K HA 0.355 4.673 4.320 -0.004 0.000 0.207 633 K C 0.323 176.685 176.600 -0.398 0.000 1.041 633 K CA 0.391 56.471 56.287 -0.345 0.000 0.966 633 K CB 0.353 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 0.553 118.904 118.600 -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 -1.189 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 3.369 124.553 121.223 -0.064 0.000 2.259 635 L HA 0.522 4.859 4.340 -0.004 0.000 0.288 635 L C 0.024 176.911 176.870 0.027 0.000 1.051 635 L CA -0.180 54.667 54.840 0.012 0.000 0.824 635 L CB 0.529 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 -0.264 119.651 119.914 0.001 0.000 2.483 636 V HA 0.378 4.496 4.120 -0.004 0.000 0.295 636 V C 0.178 176.292 176.094 0.033 0.000 1.035 636 V CA -0.930 61.380 62.300 0.016 0.000 0.896 636 V CB 1.849 33.671 31.823 -0.002 0.000 0.986 636 V HN 0.708 nan 8.190 nan 0.000 0.447 637 D N 2.617 123.040 120.400 0.039 0.000 2.478 637 D HA -0.007 4.631 4.640 -0.004 0.000 0.234 637 D C 0.721 177.047 176.300 0.043 0.000 1.154 637 D CA 0.279 54.303 54.000 0.041 0.000 0.874 637 D CB 1.132 41.956 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 4.457 4.340 -0.004 0.000 0.228 638 L C 1.032 177.946 176.870 0.075 0.000 1.133 638 L CA -0.140 54.738 54.840 0.063 0.000 0.880 638 L CB -0.175 41.907 42.059 0.037 0.000 1.033 638 L HN 0.478 nan 8.230 nan 0.000 0.450 639 R N 0.729 121.262 120.500 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 -2.088 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 -0.468 108.361 108.800 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 0.223 175.158 174.900 0.059 0.000 0.990 640 G CA 0.339 45.467 45.100 0.046 0.000 0.627 640 G HN 0.348 nan 8.290 nan 0.000 0.522 641 K N 1.520 121.971 120.400 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 -0.321 56.039 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 0.807 119.550 118.700 0.072 0.000 2.383 642 N HA -0.024 4.713 4.740 -0.004 0.000 0.192 642 N C -0.106 175.445 175.510 0.068 0.000 1.141 642 N CA 0.267 53.349 53.050 0.054 0.000 0.851 642 N CB 0.686 39.196 38.487 0.039 0.000 0.976 642 N HN 0.051 nan 8.380 nan 0.000 0.465 643 T N 0.466 115.072 114.554 0.086 0.000 2.861 643 T HA 0.132 4.480 4.350 -0.004 0.000 0.287 643 T C 0.866 175.646 174.700 0.132 0.000 1.003 643 T CA -0.728 61.426 62.100 0.090 0.000 0.977 643 T CB 1.357 70.240 68.868 0.025 0.000 0.996 643 T HN 0.218 nan 8.240 nan 0.000 0.448 644 Y N 2.815 123.187 120.300 0.119 0.000 2.193 644 Y HA -0.184 4.364 4.550 -0.004 0.000 0.285 644 Y C 1.689 177.704 175.900 0.192 0.000 1.166 644 Y CA 1.745 59.953 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 0.608 120.339 120.200 -0.782 0.000 2.150 645 E HA -0.105 4.242 4.350 -0.004 0.000 0.193 645 E C 2.037 178.559 176.600 -0.130 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 -0.494 119.873 120.400 -0.055 0.000 2.076 646 K HA -0.109 4.209 4.320 -0.004 0.000 0.204 646 K C 1.980 178.642 176.600 0.105 0.000 1.051 646 K CA 0.942 57.246 56.287 0.028 0.000 0.949 646 K CB -0.101 32.427 32.500 0.047 0.000 0.726 646 K HN 0.120 nan 8.250 nan 0.000 0.443 647 Y N 1.515 121.840 120.300 0.041 0.000 2.153 647 Y HA -0.104 4.443 4.550 -0.004 0.000 0.289 647 Y C 1.646 177.599 175.900 0.089 0.000 1.127 647 Y CA 1.289 59.433 58.100 0.074 0.000 1.131 647 Y CB -0.230 38.292 38.460 0.104 0.000 0.995 647 Y HN -0.111 nan 8.280 nan 0.000 0.505 648 L N 0.200 121.430 121.223 0.012 0.000 2.083 648 L HA 0.043 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 -0.036 0.000 0.752 648 L CB -1.365 40.899 42.059 0.341 0.000 0.899 648 L HN 0.513 nan 8.230 nan 0.000 0.433 649 G N -1.956 106.851 108.800 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 0.486 175.414 174.900 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 0.449 123.283 122.820 0.022 0.000 1.851 650 A HA -0.033 4.284 4.320 -0.004 0.000 0.216 650 A C 2.027 179.631 177.584 0.034 0.000 1.195 650 A CA 2.779 54.830 52.037 0.023 0.000 0.622 650 A CB -0.887 18.118 19.000 0.010 0.000 0.831 650 A HN 1.008 nan 8.150 nan 0.000 0.444 651 D N -2.209 118.212 120.400 0.034 0.000 2.133 651 D HA -0.224 4.413 4.640 -0.004 0.000 0.192 651 D C 1.749 178.087 176.300 0.063 0.000 1.001 651 D CA 2.031 56.052 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 0.567 nan 8.370 nan 0.000 0.447 652 Y N 0.771 121.045 120.300 -0.043 0.000 2.200 652 Y HA -0.133 4.415 4.550 -0.005 0.000 0.290 652 Y C 1.934 177.809 175.900 -0.042 0.000 1.137 652 Y CA 0.875 58.945 58.100 -0.052 0.000 1.163 652 Y CB -0.168 38.261 38.460 -0.051 0.000 0.988 652 Y HN -0.026 nan 8.280 nan 0.000 0.518 653 I N 0.760 121.335 120.570 0.008 0.000 2.163 653 I HA -0.328 3.839 4.170 -0.004 0.000 0.243 653 I C 2.390 178.449 176.117 -0.097 0.000 1.085 653 I CA 1.900 63.190 61.300 -0.017 0.000 1.347 653 I CB -1.313 36.748 38.000 0.102 0.000 1.044 653 I HN 0.250 nan 8.210 nan 0.000 0.408 654 K N 1.248 121.617 120.400 -0.052 0.000 2.097 654 K HA -0.158 4.159 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 1.634 57.891 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 0.234 nan 8.250 nan 0.000 0.442 655 A N 0.672 123.399 122.820 -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 -0.679 18.226 19.000 -0.158 0.000 0.823 655 A HN 0.163 nan 8.150 nan 0.000 0.442 656 V N 0.164 119.772 119.914 -0.509 0.000 2.407 656 V HA -0.227 3.890 4.120 -0.004 0.000 0.248 656 V C 2.734 178.586 176.094 -0.403 0.000 1.055 656 V CA 2.248 64.189 62.300 -0.597 0.000 1.049 656 V CB -0.924 30.256 31.823 -1.072 0.000 0.662 656 V HN 0.539 nan 8.190 nan 0.000 0.455 657 S N 0.777 116.314 115.700 -0.272 0.000 2.356 657 S HA -0.193 4.274 4.470 -0.004 0.000 0.223 657 S C 1.863 176.401 174.600 -0.102 0.000 1.032 657 S CA 1.591 59.730 58.200 -0.102 0.000 1.005 657 S CB -0.542 62.650 63.200 -0.014 0.000 0.867 657 S HN 0.627 nan 8.310 nan 0.000 0.449 658 N N 1.510 120.143 118.700 -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 0.108 121.166 121.223 -0.275 0.000 2.592 659 L HA 0.152 4.489 4.340 -0.004 0.000 0.227 659 L C 1.709 178.460 176.870 -0.197 0.000 1.127 659 L CA -0.032 54.601 54.840 -0.344 0.000 0.884 659 L CB 0.106 42.015 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 -0.188 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 1.024 57.106 56.100 -0.030 0.000 0.959 660 R CB -0.323 29.988 30.300 0.017 0.000 0.856 660 R HN 0.214 nan 8.270 nan 0.000 0.437 661 K N 0.504 120.874 120.400 -0.049 0.000 2.360 661 K HA -0.090 4.228 4.320 -0.004 0.000 0.201 661 K C 1.196 177.792 176.600 -0.006 0.000 1.046 661 K CA 0.961 57.240 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 0.235 nan 8.250 nan 0.000 0.464 662 c N 0.380 118.961 118.600 -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 -0.747 55.609 56.329 0.045 0.000 1.699 662 c CB -0.816 41.752 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 0.178 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 1.089 59.338 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 -0.598 113.984 114.554 0.047 0.000 3.488 664 T HA 0.260 4.607 4.350 -0.004 0.000 0.312 664 T C -0.010 174.694 174.700 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 1.032 116.743 115.700 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 0.562 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 2.092 666 R HA -0.026 4.312 4.340 -0.004 0.000 0.231 666 R C 1.972 178.259 176.300 -0.023 0.000 1.119 666 R CA 1.125 57.213 56.100 -0.021 0.000 0.970 666 R CB -0.354 29.927 30.300 -0.032 0.000 0.864 666 R HN 0.621 nan 8.270 nan 0.000 0.440 667 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 -0.365 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 -0.135 121.091 121.223 0.006 0.000 2.093 668 L HA -0.176 4.162 4.340 -0.004 0.000 0.208 668 L C 2.494 179.380 176.870 0.026 0.000 1.085 668 L CA 2.083 56.934 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 -0.444 119.771 120.200 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 1.120 57.540 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 1.375 124.194 122.820 -0.000 0.000 1.873 670 A HA -0.226 4.091 4.320 -0.004 0.000 0.218 670 A C 2.413 180.025 177.584 0.047 0.000 1.193 670 A CA 1.681 53.709 52.037 -0.013 0.000 0.629 670 A CB -1.189 17.788 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 2.214 176.357 174.090 0.088 0.000 1.455 671 c CA 1.254 57.617 56.329 0.058 0.000 1.758 671 c CB -1.613 40.900 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 0.974 175.740 174.700 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 2.725 122.643 119.950 -0.054 0.000 2.074 673 F HA 0.140 4.665 4.527 -0.003 0.000 0.293 673 F C 1.194 176.908 175.800 -0.143 0.000 1.116 673 F CA 0.482 58.404 58.000 -0.131 0.000 1.212 673 F CB -0.505 38.353 39.000 -0.237 0.000 0.998 673 F HN 0.175 nan 8.300 nan 0.000 0.471 674 H N 2.953 121.909 119.070 -0.191 0.000 3.094 674 H HA 0.065 4.619 4.556 -0.005 0.000 0.320 674 H C -0.163 174.873 175.328 -0.488 0.000 1.000 674 H CA 0.554 56.331 56.048 -0.453 0.000 1.413 674 H CB 0.137 29.680 29.762 -0.366 0.000 1.405 674 H HN 0.267 nan 8.280 nan 0.000 0.586 675 K N 5.453 125.632 120.400 -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 -0.239 0.000 0.920 675 K CB 1.318 33.712 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 -0.005 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