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 1nkx_1_A DATA FIRST_RESID 342 DATA SEQUENCE YTRVVWcAVG PEEQKKcQQW SQQSGQNVTc ATASTTDDcI VLVLKGEADA DATA SEQUENCE LNLDGGYIYT AGKcGLVPVL AENRKSSKHS SLDcVLRPTE GYLAVAVVKK DATA SEQUENCE ANEGLTWNSL KDKKScHTAV DRTAGWNIPM GLIVNQTGSc AFDEFFSQSc DATA SEQUENCE APGADPKSRL cALcAGDDQG LDKcVPNSKE KYYGYTGAFR cLAEDVGDVA DATA SEQUENCE FVKNDTVWEN TNGESTADWA KNLKREDFRL LcLDGTRKPV TEAQScHLAV DATA SEQUENCE APNHAVVSRS DRAAHVEQVL LHQQALFGKN GKNcPDKFcL FKSETKNLLF DATA SEQUENCE NDNTEcLAKL GGRPTYEEYL GTEYVTAIAN LKKcSXXXXL EAcA 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 342 Y HA 0.000 nan 4.550 nan 0.000 0.201 342 Y C 0.000 175.851 175.900 -0.082 0.000 1.272 342 Y CA 0.000 58.056 58.100 -0.074 0.000 1.940 342 Y CB 0.000 38.428 38.460 -0.053 0.000 1.050 343 T N 2.362 117.086 114.554 0.283 0.000 3.219 343 T HA 0.168 4.452 4.350 -0.109 0.000 0.249 343 T C 0.352 175.315 174.700 0.438 0.000 1.099 343 T CA 0.018 62.413 62.100 0.492 0.000 0.988 343 T CB -0.381 68.651 68.868 0.274 0.000 0.999 343 T HN 0.141 nan 8.240 nan 0.000 0.550 344 R N 0.520 121.203 120.500 0.305 0.000 2.428 344 R HA 0.579 4.853 4.340 -0.109 0.000 0.294 344 R C -1.364 175.068 176.300 0.219 0.000 1.000 344 R CA -0.449 55.758 56.100 0.180 0.000 0.960 344 R CB 1.126 31.481 30.300 0.092 0.000 1.076 344 R HN 0.093 nan 8.270 nan 0.000 0.475 345 V N 4.904 124.878 119.914 0.099 0.000 2.495 345 V HA 0.323 4.377 4.120 -0.109 0.000 0.298 345 V C -0.592 175.534 176.094 0.054 0.000 1.031 345 V CA -0.789 61.571 62.300 0.099 0.000 0.871 345 V CB 1.997 33.870 31.823 0.082 0.000 0.988 345 V HN 0.548 nan 8.190 nan 0.000 0.432 346 V N 4.467 124.417 119.914 0.061 0.000 2.333 346 V HA 0.309 4.364 4.120 -0.109 0.000 0.274 346 V C -0.215 175.925 176.094 0.077 0.000 1.028 346 V CA -0.556 61.767 62.300 0.039 0.000 0.851 346 V CB 1.281 33.103 31.823 -0.001 0.000 1.000 346 V HN 0.845 nan 8.190 nan 0.000 0.456 347 W N 4.924 126.173 121.300 -0.084 0.000 2.313 347 W HA 0.406 5.026 4.660 -0.068 0.000 0.328 347 W C -0.323 176.188 176.519 -0.013 0.000 1.197 347 W CA -0.572 56.758 57.345 -0.025 0.000 1.235 347 W CB 1.733 31.190 29.460 -0.004 0.000 1.158 347 W HN 0.566 nan 8.180 nan 0.000 0.578 348 c N 5.539 123.945 118.600 -0.323 0.000 2.264 348 c HA 0.719 5.224 4.570 -0.109 0.000 0.324 348 c C 0.312 174.389 174.090 -0.021 0.000 1.267 348 c CA -0.307 55.931 56.329 -0.151 0.000 1.618 348 c CB -0.805 41.568 42.510 -0.229 0.000 2.278 348 c HN 0.574 nan 8.230 nan 0.000 0.499 349 A N 5.174 128.048 122.820 0.090 0.000 2.301 349 A HA 0.678 4.933 4.320 -0.109 0.000 0.312 349 A C -0.543 177.058 177.584 0.029 0.000 1.182 349 A CA -0.317 51.797 52.037 0.128 0.000 0.826 349 A CB 0.752 19.843 19.000 0.152 0.000 1.134 349 A HN 0.807 nan 8.150 nan 0.000 0.501 350 V N 2.759 122.684 119.914 0.018 0.000 2.318 350 V HA 0.628 4.682 4.120 -0.109 0.000 0.271 350 V C 0.825 176.894 176.094 -0.042 0.000 1.030 350 V CA 0.877 63.153 62.300 -0.041 0.000 0.844 350 V CB -0.278 31.505 31.823 -0.068 0.000 1.015 350 V HN 1.934 nan 8.190 nan 0.000 0.460 351 G N 7.254 116.024 108.800 -0.051 0.000 2.707 351 G HA2 -0.094 3.801 3.960 -0.109 0.000 0.686 351 G HA3 -0.094 3.801 3.960 -0.109 0.000 0.686 351 G C -1.609 173.283 174.900 -0.013 0.000 1.315 351 G CA -0.205 44.864 45.100 -0.052 0.000 0.832 351 G HN 0.495 nan 8.290 nan 0.000 0.573 352 P HA -0.061 nan 4.420 nan 0.000 0.218 352 P C 1.203 178.518 177.300 0.024 0.000 1.149 352 P CA 1.798 64.901 63.100 0.005 0.000 0.817 352 P CB 0.136 31.834 31.700 -0.003 0.000 0.785 353 E N 0.313 120.531 120.200 0.030 0.000 2.072 353 E HA -0.120 4.165 4.350 -0.109 0.000 0.190 353 E C 2.120 178.765 176.600 0.074 0.000 0.982 353 E CA 0.769 57.200 56.400 0.053 0.000 0.803 353 E CB -0.201 29.535 29.700 0.061 0.000 0.755 353 E HN 0.425 nan 8.360 nan 0.000 0.453 354 E N 0.934 121.181 120.200 0.078 0.000 2.150 354 E HA -0.206 4.079 4.350 -0.109 0.000 0.193 354 E C 2.165 178.834 176.600 0.116 0.000 0.985 354 E CA 0.593 57.060 56.400 0.111 0.000 0.814 354 E CB -0.013 29.757 29.700 0.116 0.000 0.752 354 E HN 0.244 nan 8.360 nan 0.000 0.466 355 Q N 1.685 121.535 119.800 0.082 0.000 2.096 355 Q HA -0.254 4.020 4.340 -0.109 0.000 0.204 355 Q C 2.117 178.157 176.000 0.068 0.000 0.982 355 Q CA 2.200 58.047 55.803 0.073 0.000 0.850 355 Q CB -0.035 28.727 28.738 0.040 0.000 0.901 355 Q HN 0.062 nan 8.270 nan 0.000 0.422 356 K N 0.590 121.025 120.400 0.059 0.000 2.097 356 K HA -0.181 4.074 4.320 -0.109 0.000 0.205 356 K C 1.953 178.594 176.600 0.067 0.000 1.050 356 K CA 1.832 58.149 56.287 0.050 0.000 0.938 356 K CB -0.218 32.309 32.500 0.045 0.000 0.718 356 K HN 0.103 nan 8.250 nan 0.000 0.442 357 K N 0.215 120.678 120.400 0.105 0.000 2.097 357 K HA -0.112 4.142 4.320 -0.109 0.000 0.205 357 K C 2.102 178.800 176.600 0.163 0.000 1.050 357 K CA 1.320 57.700 56.287 0.154 0.000 0.938 357 K CB -0.429 32.179 32.500 0.180 0.000 0.718 357 K HN 0.358 nan 8.250 nan 0.000 0.442 358 c N 1.654 120.356 118.600 0.170 0.000 2.429 358 c HA -0.087 4.417 4.570 -0.109 0.000 0.277 358 c C 2.564 176.692 174.090 0.064 0.000 1.262 358 c CA 1.169 57.617 56.329 0.199 0.000 1.733 358 c CB -0.770 41.862 42.510 0.203 0.000 2.010 358 c HN 0.559 nan 8.230 nan 0.000 0.483 359 Q N -0.405 119.406 119.800 0.018 0.000 2.124 359 Q HA -0.247 4.027 4.340 -0.109 0.000 0.202 359 Q C 2.302 178.233 176.000 -0.115 0.000 0.977 359 Q CA 1.726 57.504 55.803 -0.043 0.000 0.850 359 Q CB -0.259 28.465 28.738 -0.023 0.000 0.901 359 Q HN 0.756 nan 8.270 nan 0.000 0.429 360 Q N -0.637 119.077 119.800 -0.143 0.000 2.119 360 Q HA -0.176 4.098 4.340 -0.109 0.000 0.201 360 Q C 1.768 177.377 176.000 -0.652 0.000 0.972 360 Q CA 1.020 56.636 55.803 -0.313 0.000 0.847 360 Q CB -0.184 28.412 28.738 -0.237 0.000 0.903 360 Q HN 0.463 nan 8.270 nan 0.000 0.433 361 W N 0.971 121.721 121.300 -0.917 0.000 2.388 361 W HA -0.113 4.478 4.660 -0.115 0.000 0.294 361 W C 2.433 178.615 176.519 -0.562 0.000 1.212 361 W CA 1.383 58.094 57.345 -1.056 0.000 1.271 361 W CB -0.728 28.420 29.460 -0.520 0.000 1.126 361 W HN -0.002 nan 8.180 nan 0.000 0.535 362 S N -0.143 115.377 115.700 -0.300 0.000 2.356 362 S HA -0.304 4.100 4.470 -0.109 0.000 0.223 362 S C 2.004 176.479 174.600 -0.210 0.000 1.032 362 S CA 1.968 59.991 58.200 -0.295 0.000 1.005 362 S CB -0.668 62.415 63.200 -0.195 0.000 0.867 362 S HN 0.534 nan 8.310 nan 0.000 0.449 363 Q N -0.187 119.498 119.800 -0.193 0.000 2.050 363 Q HA -0.152 4.123 4.340 -0.109 0.000 0.202 363 Q C 2.133 178.058 176.000 -0.125 0.000 0.980 363 Q CA 1.577 57.297 55.803 -0.138 0.000 0.840 363 Q CB -0.228 28.432 28.738 -0.130 0.000 0.898 363 Q HN 0.477 nan 8.270 nan 0.000 0.424 364 Q N -0.018 119.652 119.800 -0.216 0.000 2.291 364 Q HA -0.069 4.205 4.340 -0.109 0.000 0.205 364 Q C 2.012 178.062 176.000 0.083 0.000 0.970 364 Q CA 1.408 57.133 55.803 -0.130 0.000 0.876 364 Q CB 0.139 28.632 28.738 -0.409 0.000 0.935 364 Q HN 0.505 nan 8.270 nan 0.000 0.455 365 S N -1.226 114.483 115.700 0.015 0.000 2.593 365 S HA 0.207 4.611 4.470 -0.109 0.000 0.217 365 S C 1.308 175.950 174.600 0.070 0.000 0.966 365 S CA 0.449 58.735 58.200 0.143 0.000 0.914 365 S CB 0.117 63.313 63.200 -0.007 0.000 0.776 365 S HN 0.403 nan 8.310 nan 0.000 0.523 366 G N 0.991 109.805 108.800 0.023 0.000 2.221 366 G HA2 -0.273 3.622 3.960 -0.109 0.000 0.265 366 G HA3 -0.273 3.622 3.960 -0.109 0.000 0.265 366 G C 0.356 175.256 174.900 -0.000 0.000 1.041 366 G CA 0.346 45.457 45.100 0.019 0.000 0.807 366 G HN 0.635 nan 8.290 nan 0.000 0.502 367 Q N -2.493 117.284 119.800 -0.039 0.000 2.360 367 Q HA -0.161 4.114 4.340 -0.109 0.000 0.192 367 Q C 1.518 177.495 176.000 -0.040 0.000 0.615 367 Q CA 1.773 57.549 55.803 -0.045 0.000 1.355 367 Q CB -1.742 26.987 28.738 -0.015 0.000 1.324 367 Q HN 0.627 nan 8.270 nan 0.000 0.885 368 N N -0.737 117.944 118.700 -0.031 0.000 2.309 368 N HA -0.002 4.673 4.740 -0.109 0.000 0.182 368 N C 0.066 175.525 175.510 -0.086 0.000 1.018 368 N CA 1.098 54.144 53.050 -0.007 0.000 0.876 368 N CB 0.408 38.925 38.487 0.051 0.000 0.972 368 N HN 0.148 nan 8.380 nan 0.000 0.434 369 V N 0.355 120.136 119.914 -0.222 0.000 2.487 369 V HA 0.348 4.403 4.120 -0.109 0.000 0.298 369 V C 0.110 176.025 176.094 -0.297 0.000 1.028 369 V CA -0.559 61.509 62.300 -0.386 0.000 0.860 369 V CB 2.084 33.316 31.823 -0.983 0.000 0.991 369 V HN -0.087 nan 8.190 nan 0.000 0.427 370 T N 3.124 117.572 114.554 -0.177 0.000 2.926 370 T HA 0.573 4.857 4.350 -0.109 0.000 0.289 370 T C -0.782 173.888 174.700 -0.050 0.000 1.054 370 T CA -0.263 61.775 62.100 -0.103 0.000 1.015 370 T CB 1.554 70.389 68.868 -0.055 0.000 1.167 370 T HN 0.736 nan 8.240 nan 0.000 0.526 371 c N 2.010 120.598 118.600 -0.020 0.000 2.507 371 c HA 0.951 5.455 4.570 -0.109 0.000 0.319 371 c C 0.171 174.272 174.090 0.019 0.000 1.208 371 c CA -0.869 55.479 56.329 0.033 0.000 1.619 371 c CB 0.515 43.050 42.510 0.042 0.000 2.230 371 c HN 0.998 nan 8.230 nan 0.000 0.492 372 A N 2.049 124.886 122.820 0.028 0.000 2.401 372 A HA 0.934 5.189 4.320 -0.109 0.000 0.310 372 A C -0.472 177.114 177.584 0.004 0.000 1.075 372 A CA -0.261 51.775 52.037 -0.002 0.000 0.746 372 A CB 1.189 20.173 19.000 -0.027 0.000 1.277 372 A HN 0.808 nan 8.150 nan 0.000 0.425 373 T N 0.682 115.231 114.554 -0.010 0.000 2.876 373 T HA 0.792 5.077 4.350 -0.109 0.000 0.289 373 T C -0.278 174.402 174.700 -0.034 0.000 1.014 373 T CA 0.082 62.175 62.100 -0.011 0.000 0.986 373 T CB 1.771 70.638 68.868 -0.002 0.000 1.021 373 T HN 1.531 nan 8.240 nan 0.000 0.458 374 A N 0.830 123.622 122.820 -0.046 0.000 2.527 374 A HA 0.751 5.005 4.320 -0.109 0.000 0.293 374 A C 0.813 178.355 177.584 -0.070 0.000 1.117 374 A CA -0.696 51.303 52.037 -0.062 0.000 0.723 374 A CB 1.315 20.266 19.000 -0.081 0.000 1.313 374 A HN 0.655 nan 8.150 nan 0.000 0.411 375 S N -0.292 115.363 115.700 -0.074 0.000 2.496 375 S HA 0.125 4.529 4.470 -0.109 0.000 0.224 375 S C 0.852 175.384 174.600 -0.113 0.000 0.996 375 S CA 1.262 59.411 58.200 -0.085 0.000 0.927 375 S CB -0.185 62.972 63.200 -0.072 0.000 0.774 375 S HN 1.248 nan 8.310 nan 0.000 0.524 376 T N -2.659 111.825 114.554 -0.116 0.000 2.864 376 T HA 0.364 4.648 4.350 -0.109 0.000 0.299 376 T C 0.778 175.372 174.700 -0.178 0.000 1.166 376 T CA -0.574 61.442 62.100 -0.140 0.000 1.007 376 T CB 1.335 70.137 68.868 -0.109 0.000 1.219 376 T HN -0.186 nan 8.240 nan 0.000 0.506 377 T N 0.970 115.370 114.554 -0.257 0.000 2.746 377 T HA -0.090 4.195 4.350 -0.109 0.000 0.267 377 T C 1.393 175.893 174.700 -0.335 0.000 1.039 377 T CA 1.582 63.438 62.100 -0.407 0.000 1.142 377 T CB -0.520 67.805 68.868 -0.904 0.000 0.866 377 T HN 0.683 nan 8.240 nan 0.000 0.444 378 D N 1.338 121.590 120.400 -0.247 0.000 2.123 378 D HA -0.102 4.472 4.640 -0.109 0.000 0.196 378 D C 1.847 178.072 176.300 -0.125 0.000 0.992 378 D CA 1.032 54.943 54.000 -0.148 0.000 0.833 378 D CB -0.335 40.420 40.800 -0.075 0.000 0.954 378 D HN 0.304 nan 8.370 nan 0.000 0.455 379 D N -0.255 120.073 120.400 -0.119 0.000 2.178 379 D HA -0.082 4.492 4.640 -0.109 0.000 0.202 379 D C 2.106 178.339 176.300 -0.111 0.000 0.974 379 D CA 0.357 54.297 54.000 -0.099 0.000 0.841 379 D CB -0.381 40.367 40.800 -0.087 0.000 0.953 379 D HN 0.191 nan 8.370 nan 0.000 0.478 380 c N 0.202 118.717 118.600 -0.141 0.000 2.440 380 c HA 0.012 4.517 4.570 -0.109 0.000 0.278 380 c C 2.773 176.771 174.090 -0.154 0.000 1.295 380 c CA -0.067 56.171 56.329 -0.152 0.000 1.738 380 c CB -0.840 41.560 42.510 -0.184 0.000 1.987 380 c HN 0.335 nan 8.230 nan 0.000 0.492 381 I N 0.102 120.578 120.570 -0.157 0.000 2.286 381 I HA -0.167 3.937 4.170 -0.109 0.000 0.248 381 I C 2.350 178.401 176.117 -0.109 0.000 1.115 381 I CA 1.320 62.538 61.300 -0.137 0.000 1.392 381 I CB -0.392 37.532 38.000 -0.126 0.000 1.065 381 I HN 0.138 nan 8.210 nan 0.000 0.418 382 V N 0.956 120.812 119.914 -0.097 0.000 2.358 382 V HA -0.252 3.803 4.120 -0.109 0.000 0.246 382 V C 2.367 178.415 176.094 -0.077 0.000 1.047 382 V CA 1.541 63.794 62.300 -0.078 0.000 1.035 382 V CB -0.422 31.360 31.823 -0.068 0.000 0.658 382 V HN 0.367 nan 8.190 nan 0.000 0.452 383 L N -0.469 120.703 121.223 -0.085 0.000 2.046 383 L HA -0.159 4.116 4.340 -0.109 0.000 0.208 383 L C 2.478 179.297 176.870 -0.085 0.000 1.077 383 L CA 1.190 55.981 54.840 -0.081 0.000 0.747 383 L CB -0.636 41.371 42.059 -0.086 0.000 0.896 383 L HN 0.213 nan 8.230 nan 0.000 0.432 384 V N 0.086 119.939 119.914 -0.102 0.000 2.343 384 V HA -0.284 3.771 4.120 -0.109 0.000 0.247 384 V C 2.396 178.442 176.094 -0.079 0.000 1.051 384 V CA 1.563 63.802 62.300 -0.102 0.000 1.036 384 V CB -0.361 31.386 31.823 -0.127 0.000 0.654 384 V HN 0.348 nan 8.190 nan 0.000 0.451 385 L N -0.489 120.688 121.223 -0.076 0.000 2.083 385 L HA -0.177 4.097 4.340 -0.109 0.000 0.209 385 L C 2.516 179.353 176.870 -0.054 0.000 1.083 385 L CA 1.614 56.416 54.840 -0.063 0.000 0.752 385 L CB -0.555 41.466 42.059 -0.063 0.000 0.899 385 L HN 0.281 nan 8.230 nan 0.000 0.433 386 K N -0.217 120.150 120.400 -0.056 0.000 2.365 386 K HA 0.014 4.268 4.320 -0.109 0.000 0.199 386 K C 1.257 177.828 176.600 -0.049 0.000 1.045 386 K CA 0.726 56.983 56.287 -0.049 0.000 0.962 386 K CB 0.024 32.496 32.500 -0.048 0.000 0.759 386 K HN 0.461 nan 8.250 nan 0.000 0.469 387 G N 1.684 110.452 108.800 -0.054 0.000 2.141 387 G HA2 -0.262 3.633 3.960 -0.109 0.000 0.242 387 G HA3 -0.262 3.633 3.960 -0.109 0.000 0.242 387 G C 0.377 175.244 174.900 -0.055 0.000 0.982 387 G CA 0.319 45.387 45.100 -0.052 0.000 0.662 387 G HN 0.425 nan 8.290 nan 0.000 0.527 388 E N -0.263 119.903 120.200 -0.057 0.000 2.447 388 E HA 0.498 4.782 4.350 -0.109 0.000 0.195 388 E C 1.153 177.719 176.600 -0.057 0.000 1.028 388 E CA 0.709 57.076 56.400 -0.055 0.000 0.876 388 E CB 0.460 30.129 29.700 -0.052 0.000 0.885 388 E HN 0.863 nan 8.360 nan 0.000 0.500 389 A N 0.243 123.023 122.820 -0.068 0.000 2.539 389 A HA 0.342 4.597 4.320 -0.109 0.000 0.296 389 A C -0.560 176.973 177.584 -0.085 0.000 1.073 389 A CA -0.725 51.264 52.037 -0.080 0.000 0.700 389 A CB 1.434 20.367 19.000 -0.112 0.000 1.296 389 A HN -0.111 nan 8.150 nan 0.000 0.405 390 D N -0.045 120.305 120.400 -0.084 0.000 2.394 390 D HA 0.431 5.005 4.640 -0.109 0.000 0.226 390 D C 0.698 176.913 176.300 -0.141 0.000 0.990 390 D CA 1.709 55.671 54.000 -0.063 0.000 0.902 390 D CB 0.892 41.706 40.800 0.024 0.000 1.038 390 D HN 0.884 nan 8.370 nan 0.000 0.499 391 A N 0.117 122.752 122.820 -0.308 0.000 2.540 391 A HA 0.678 4.933 4.320 -0.109 0.000 0.291 391 A C -1.818 175.104 177.584 -1.104 0.000 1.083 391 A CA -0.746 50.979 52.037 -0.520 0.000 0.650 391 A CB 1.023 19.802 19.000 -0.369 0.000 1.292 391 A HN 0.139 nan 8.150 nan 0.000 0.435 392 L N -1.863 118.763 121.223 -0.994 0.000 2.869 392 L HA 0.738 5.013 4.340 -0.109 0.000 0.265 392 L C -1.234 175.452 176.870 -0.307 0.000 1.011 392 L CA -0.938 53.306 54.840 -0.994 0.000 0.913 392 L CB 1.771 43.480 42.059 -0.584 0.000 1.490 392 L HN 0.680 nan 8.230 nan 0.000 0.410 393 N N 1.022 119.727 118.700 0.009 0.000 2.455 393 N HA 0.736 5.411 4.740 -0.109 0.000 0.280 393 N C -1.510 174.055 175.510 0.091 0.000 1.055 393 N CA -0.179 52.961 53.050 0.150 0.000 0.961 393 N CB 1.019 39.587 38.487 0.136 0.000 1.121 393 N HN 0.694 nan 8.380 nan 0.000 0.476 394 L N 1.391 122.681 121.223 0.113 0.000 2.370 394 L HA 0.421 4.695 4.340 -0.109 0.000 0.266 394 L C -0.160 176.699 176.870 -0.018 0.000 1.002 394 L CA -1.253 53.641 54.840 0.091 0.000 0.818 394 L CB 1.911 44.041 42.059 0.117 0.000 1.325 394 L HN 0.556 nan 8.230 nan 0.000 0.418 395 D N 0.786 121.074 120.400 -0.187 0.000 2.362 395 D HA 0.163 4.737 4.640 -0.109 0.000 0.242 395 D C 1.300 177.626 176.300 0.043 0.000 1.132 395 D CA 0.407 54.092 54.000 -0.525 0.000 0.907 395 D CB 1.797 42.352 40.800 -0.409 0.000 1.195 395 D HN 0.605 nan 8.370 nan 0.000 0.429 396 G N 1.777 110.709 108.800 0.219 0.000 2.475 396 G HA2 -0.245 3.650 3.960 -0.109 0.000 0.220 396 G HA3 -0.245 3.650 3.960 -0.109 0.000 0.220 396 G C 1.384 176.501 174.900 0.362 0.000 1.125 396 G CA 0.772 46.089 45.100 0.363 0.000 0.755 396 G HN 0.630 nan 8.290 nan 0.000 0.565 397 G N -0.246 108.674 108.800 0.200 0.000 2.422 397 G HA2 -0.166 3.729 3.960 -0.109 0.000 0.218 397 G HA3 -0.166 3.729 3.960 -0.109 0.000 0.218 397 G C 1.565 176.509 174.900 0.073 0.000 1.146 397 G CA 0.948 46.094 45.100 0.076 0.000 0.769 397 G HN 0.458 nan 8.290 nan 0.000 0.547 398 Y N 0.315 120.693 120.300 0.130 0.000 2.395 398 Y HA 0.238 4.748 4.550 -0.067 0.000 0.293 398 Y C 2.623 178.568 175.900 0.075 0.000 1.123 398 Y CA -0.341 57.804 58.100 0.075 0.000 1.227 398 Y CB -0.237 38.234 38.460 0.018 0.000 1.012 398 Y HN 0.130 nan 8.280 nan 0.000 0.552 399 I N -1.178 119.558 120.570 0.276 0.000 2.361 399 I HA -0.349 3.756 4.170 -0.109 0.000 0.251 399 I C 2.207 178.413 176.117 0.149 0.000 1.133 399 I CA 1.499 62.924 61.300 0.208 0.000 1.413 399 I CB -0.396 37.784 38.000 0.300 0.000 1.073 399 I HN 0.203 nan 8.210 nan 0.000 0.424 400 Y N 1.650 122.011 120.300 0.101 0.000 2.163 400 Y HA -0.267 4.216 4.550 -0.111 0.000 0.288 400 Y C 2.695 178.529 175.900 -0.110 0.000 1.136 400 Y CA 2.148 60.271 58.100 0.038 0.000 1.147 400 Y CB -0.464 38.022 38.460 0.042 0.000 0.987 400 Y HN 0.016 nan 8.280 nan 0.000 0.509 401 T N 0.551 115.149 114.554 0.073 0.000 2.708 401 T HA -0.176 4.108 4.350 -0.109 0.000 0.266 401 T C 2.078 176.682 174.700 -0.160 0.000 1.037 401 T CA 1.496 63.582 62.100 -0.022 0.000 1.146 401 T CB -0.733 68.207 68.868 0.119 0.000 0.865 401 T HN 0.488 nan 8.240 nan 0.000 0.435 402 A N 1.213 123.958 122.820 -0.126 0.000 1.930 402 A HA 0.171 4.426 4.320 -0.109 0.000 0.217 402 A C 2.598 179.998 177.584 -0.307 0.000 1.175 402 A CA 1.733 53.672 52.037 -0.164 0.000 0.627 402 A CB -1.243 17.700 19.000 -0.094 0.000 0.815 402 A HN 0.508 nan 8.150 nan 0.000 0.443 403 G N -0.192 108.274 108.800 -0.557 0.000 2.422 403 G HA2 -0.207 3.688 3.960 -0.109 0.000 0.218 403 G HA3 -0.207 3.688 3.960 -0.109 0.000 0.218 403 G C 1.582 175.893 174.900 -0.981 0.000 1.146 403 G CA 0.914 45.366 45.100 -1.080 0.000 0.769 403 G HN 0.521 nan 8.290 nan 0.000 0.547 404 K N -0.338 119.568 120.400 -0.822 0.000 2.283 404 K HA -0.028 4.227 4.320 -0.109 0.000 0.202 404 K C 1.785 178.244 176.600 -0.236 0.000 1.048 404 K CA 0.664 56.696 56.287 -0.427 0.000 0.948 404 K CB -0.173 32.104 32.500 -0.371 0.000 0.742 404 K HN 0.333 nan 8.250 nan 0.000 0.458 405 c N 0.228 118.688 118.600 -0.234 0.000 2.754 405 c HA 0.225 4.730 4.570 -0.109 0.000 0.276 405 c C 1.466 175.489 174.090 -0.111 0.000 1.264 405 c CA 0.184 56.429 56.329 -0.140 0.000 1.700 405 c CB -0.661 41.776 42.510 -0.123 0.000 1.885 405 c HN 0.743 nan 8.230 nan 0.000 0.607 406 G N 0.640 109.365 108.800 -0.125 0.000 2.176 406 G HA2 -0.192 3.703 3.960 -0.109 0.000 0.232 406 G HA3 -0.192 3.703 3.960 -0.109 0.000 0.232 406 G C 0.049 174.915 174.900 -0.056 0.000 0.986 406 G CA -0.282 44.779 45.100 -0.064 0.000 0.643 406 G HN 0.482 nan 8.290 nan 0.000 0.522 407 L N 0.958 122.125 121.223 -0.094 0.000 2.436 407 L HA 0.638 4.913 4.340 -0.109 0.000 0.265 407 L C 1.074 177.925 176.870 -0.032 0.000 1.168 407 L CA -0.632 54.168 54.840 -0.066 0.000 0.815 407 L CB 1.323 43.330 42.059 -0.087 0.000 1.109 407 L HN 0.306 nan 8.230 nan 0.000 0.462 408 V N 0.038 119.952 119.914 -0.001 0.000 2.864 408 V HA 0.653 4.707 4.120 -0.109 0.000 0.314 408 V C -2.577 173.524 176.094 0.011 0.000 1.073 408 V CA -2.278 60.044 62.300 0.036 0.000 0.956 408 V CB 1.705 33.558 31.823 0.049 0.000 1.023 408 V HN 0.574 nan 8.190 nan 0.000 0.435 409 P HA 0.315 nan 4.420 nan 0.000 0.280 409 P C 0.121 177.392 177.300 -0.050 0.000 1.244 409 P CA -0.042 62.999 63.100 -0.099 0.000 0.784 409 P CB 2.140 33.662 31.700 -0.295 0.000 0.913 410 V N 3.296 123.200 119.914 -0.018 0.000 2.854 410 V HA 0.213 4.268 4.120 -0.109 0.000 0.236 410 V C 0.940 177.067 176.094 0.054 0.000 1.157 410 V CA 0.842 63.165 62.300 0.039 0.000 1.187 410 V CB -0.131 31.742 31.823 0.083 0.000 0.949 410 V HN 0.414 nan 8.190 nan 0.000 0.488 411 L N -0.513 120.757 121.223 0.077 0.000 2.434 411 L HA 0.829 5.103 4.340 -0.109 0.000 0.260 411 L C -0.878 176.056 176.870 0.108 0.000 0.983 411 L CA -0.542 54.360 54.840 0.103 0.000 0.820 411 L CB 2.178 44.330 42.059 0.155 0.000 1.361 411 L HN 0.167 nan 8.230 nan 0.000 0.410 412 A N 1.126 124.016 122.820 0.117 0.000 2.356 412 A HA 0.633 4.888 4.320 -0.109 0.000 0.323 412 A C -0.675 176.999 177.584 0.150 0.000 1.119 412 A CA -0.576 51.561 52.037 0.166 0.000 0.790 412 A CB 1.041 20.192 19.000 0.251 0.000 1.273 412 A HN 0.727 nan 8.150 nan 0.000 0.452 413 E N 0.881 121.187 120.200 0.177 0.000 2.384 413 E HA 0.084 4.368 4.350 -0.109 0.000 0.266 413 E C -0.620 175.991 176.600 0.018 0.000 1.012 413 E CA 0.229 56.665 56.400 0.060 0.000 0.901 413 E CB 0.601 30.349 29.700 0.079 0.000 0.967 413 E HN 0.591 nan 8.360 nan 0.000 0.435 414 N N 2.007 120.659 118.700 -0.081 0.000 2.346 414 N HA 0.180 4.855 4.740 -0.109 0.000 0.289 414 N C -1.082 174.353 175.510 -0.124 0.000 1.027 414 N CA -0.648 52.364 53.050 -0.064 0.000 0.864 414 N CB 1.188 39.647 38.487 -0.047 0.000 1.370 414 N HN 0.378 nan 8.380 nan 0.000 0.481 415 R N 1.592 122.032 120.500 -0.101 0.000 2.598 415 R HA 0.318 4.593 4.340 -0.109 0.000 0.279 415 R C -0.400 175.841 176.300 -0.098 0.000 0.984 415 R CA -0.957 55.068 56.100 -0.125 0.000 0.999 415 R CB 1.195 31.415 30.300 -0.133 0.000 1.114 415 R HN 0.347 nan 8.270 nan 0.000 0.493 416 K N 1.580 121.919 120.400 -0.102 0.000 2.453 416 K HA 0.057 4.312 4.320 -0.109 0.000 0.280 416 K C -0.701 175.850 176.600 -0.081 0.000 1.045 416 K CA -0.080 56.158 56.287 -0.082 0.000 1.059 416 K CB 0.432 32.884 32.500 -0.080 0.000 0.901 416 K HN 0.776 nan 8.250 nan 0.000 0.475 417 S N 1.252 116.916 115.700 -0.059 0.000 2.648 417 S HA 0.236 4.640 4.470 -0.109 0.000 0.305 417 S C 0.934 175.505 174.600 -0.048 0.000 1.094 417 S CA -0.405 57.760 58.200 -0.059 0.000 0.983 417 S CB 1.715 64.893 63.200 -0.036 0.000 1.101 417 S HN 0.704 nan 8.310 nan 0.000 0.514 418 S N 0.466 116.130 115.700 -0.059 0.000 2.362 418 S HA 0.090 4.494 4.470 -0.109 0.000 0.221 418 S C 0.907 175.487 174.600 -0.034 0.000 1.032 418 S CA 0.338 58.507 58.200 -0.051 0.000 0.973 418 S CB -0.513 62.647 63.200 -0.066 0.000 0.849 418 S HN 0.717 nan 8.310 nan 0.000 0.465 419 K N 1.053 121.427 120.400 -0.043 0.000 2.138 419 K HA 0.070 4.325 4.320 -0.109 0.000 0.251 419 K C -0.441 176.181 176.600 0.037 0.000 1.015 419 K CA 0.139 56.395 56.287 -0.052 0.000 0.917 419 K CB -0.245 32.180 32.500 -0.125 0.000 1.021 419 K HN 0.619 nan 8.250 nan 0.000 0.485 420 H N -0.537 118.516 119.070 -0.030 0.000 2.839 420 H HA -0.145 4.346 4.556 -0.109 0.000 0.298 420 H C 0.747 176.060 175.328 -0.025 0.000 1.224 420 H CA 0.594 56.627 56.048 -0.025 0.000 1.144 420 H CB -1.064 28.683 29.762 -0.025 0.000 1.372 420 H HN 0.647 nan 8.280 nan 0.000 0.408 421 S N -1.631 114.121 115.700 0.086 0.000 2.522 421 S HA -0.107 4.297 4.470 -0.109 0.000 0.227 421 S C 2.108 176.721 174.600 0.022 0.000 0.986 421 S CA 0.603 58.824 58.200 0.034 0.000 0.929 421 S CB 0.256 63.463 63.200 0.011 0.000 0.769 421 S HN 0.515 nan 8.310 nan 0.000 0.529 422 S N 1.455 117.176 115.700 0.034 0.000 2.406 422 S HA 0.210 4.614 4.470 -0.109 0.000 0.228 422 S C 0.696 175.295 174.600 -0.002 0.000 1.020 422 S CA -0.135 58.075 58.200 0.017 0.000 0.965 422 S CB -0.698 62.519 63.200 0.027 0.000 0.798 422 S HN 0.490 nan 8.310 nan 0.000 0.488 423 L N 1.704 122.916 121.223 -0.018 0.000 2.421 423 L HA 0.472 4.747 4.340 -0.109 0.000 0.263 423 L C 0.195 177.040 176.870 -0.041 0.000 1.122 423 L CA -0.757 54.054 54.840 -0.049 0.000 0.804 423 L CB 0.495 42.484 42.059 -0.116 0.000 1.150 423 L HN 0.111 nan 8.230 nan 0.000 0.457 424 D N -0.456 119.922 120.400 -0.038 0.000 2.339 424 D HA 0.028 4.602 4.640 -0.109 0.000 0.245 424 D C 0.809 177.087 176.300 -0.036 0.000 1.115 424 D CA -0.206 53.776 54.000 -0.029 0.000 0.917 424 D CB 1.401 42.189 40.800 -0.021 0.000 1.192 424 D HN 0.587 nan 8.370 nan 0.000 0.428 425 c N 2.403 120.985 118.600 -0.030 0.000 2.398 425 c HA -0.158 4.346 4.570 -0.109 0.000 0.276 425 c C 2.541 176.615 174.090 -0.028 0.000 1.222 425 c CA 0.985 57.294 56.329 -0.034 0.000 1.746 425 c CB -0.923 41.565 42.510 -0.037 0.000 2.039 425 c HN 0.601 nan 8.230 nan 0.000 0.470 426 V N 0.861 120.766 119.914 -0.015 0.000 2.568 426 V HA -0.165 3.889 4.120 -0.109 0.000 0.253 426 V C 2.099 178.191 176.094 -0.003 0.000 1.072 426 V CA 1.935 64.235 62.300 -0.000 0.000 1.084 426 V CB -0.590 31.240 31.823 0.012 0.000 0.676 426 V HN 0.627 nan 8.190 nan 0.000 0.469 427 L N -1.111 120.100 121.223 -0.021 0.000 2.616 427 L HA 0.208 4.482 4.340 -0.109 0.000 0.229 427 L C 1.352 178.180 176.870 -0.069 0.000 1.110 427 L CA -0.030 54.790 54.840 -0.032 0.000 0.884 427 L CB 0.050 42.089 42.059 -0.035 0.000 1.115 427 L HN 0.164 nan 8.230 nan 0.000 0.481 428 R N 2.062 122.514 120.500 -0.079 0.000 2.491 428 R HA 0.197 4.472 4.340 -0.109 0.000 0.283 428 R C -2.329 173.920 176.300 -0.085 0.000 1.072 428 R CA -1.459 54.562 56.100 -0.132 0.000 1.048 428 R CB 0.698 30.944 30.300 -0.090 0.000 0.983 428 R HN -0.155 nan 8.270 nan 0.000 0.450 429 P HA 0.034 nan 4.420 nan 0.000 0.271 429 P C -0.743 176.585 177.300 0.047 0.000 1.218 429 P CA -0.140 62.957 63.100 -0.004 0.000 0.780 429 P CB 0.888 32.606 31.700 0.029 0.000 0.901 430 T N -1.559 113.032 114.554 0.062 0.000 2.899 430 T HA 0.217 4.501 4.350 -0.109 0.000 0.295 430 T C 0.681 175.401 174.700 0.034 0.000 1.033 430 T CA -0.258 61.878 62.100 0.060 0.000 1.084 430 T CB 0.894 69.821 68.868 0.098 0.000 0.979 430 T HN 0.369 nan 8.240 nan 0.000 0.532 431 E N 0.705 120.914 120.200 0.015 0.000 2.447 431 E HA 0.393 4.678 4.350 -0.109 0.000 0.204 431 E C 1.042 177.607 176.600 -0.058 0.000 0.977 431 E CA 0.056 56.444 56.400 -0.020 0.000 0.950 431 E CB 0.351 30.035 29.700 -0.026 0.000 0.975 431 E HN 1.129 nan 8.360 nan 0.000 0.496 432 G N 0.995 109.775 108.800 -0.034 0.000 2.746 432 G HA2 -0.233 3.661 3.960 -0.109 0.000 0.685 432 G HA3 -0.233 3.661 3.960 -0.109 0.000 0.685 432 G C -0.796 174.082 174.900 -0.037 0.000 1.350 432 G CA -0.336 44.714 45.100 -0.085 0.000 0.837 432 G HN 0.211 nan 8.290 nan 0.000 0.564 433 Y N -2.030 118.197 120.300 -0.123 0.000 2.587 433 Y HA 0.832 5.314 4.550 -0.112 0.000 0.337 433 Y C 0.278 176.082 175.900 -0.159 0.000 1.065 433 Y CA -1.878 56.133 58.100 -0.149 0.000 1.126 433 Y CB 1.334 39.700 38.460 -0.156 0.000 1.279 433 Y HN 0.548 nan 8.280 nan 0.000 0.489 434 L N 2.988 124.210 121.223 -0.002 0.000 2.265 434 L HA 0.654 4.929 4.340 -0.109 0.000 0.288 434 L C 0.085 176.996 176.870 0.068 0.000 1.058 434 L CA -1.033 53.748 54.840 -0.098 0.000 0.809 434 L CB 1.213 43.171 42.059 -0.168 0.000 1.179 434 L HN 0.908 nan 8.230 nan 0.000 0.429 435 A N 4.518 127.373 122.820 0.057 0.000 2.320 435 A HA 0.639 4.894 4.320 -0.109 0.000 0.287 435 A C -0.134 177.561 177.584 0.186 0.000 1.181 435 A CA -0.403 51.730 52.037 0.160 0.000 0.831 435 A CB 0.707 19.774 19.000 0.112 0.000 1.102 435 A HN 0.581 nan 8.150 nan 0.000 0.513 436 V N -1.016 119.029 119.914 0.219 0.000 3.141 436 V HA 0.965 5.020 4.120 -0.109 0.000 0.312 436 V C -0.071 176.189 176.094 0.276 0.000 1.157 436 V CA -0.569 61.862 62.300 0.219 0.000 1.041 436 V CB 1.565 33.489 31.823 0.168 0.000 1.071 436 V HN 1.632 nan 8.190 nan 0.000 0.441 437 A N 1.631 124.605 122.820 0.257 0.000 2.304 437 A HA 0.854 5.109 4.320 -0.109 0.000 0.314 437 A C -0.675 176.969 177.584 0.098 0.000 1.187 437 A CA -0.598 51.559 52.037 0.200 0.000 0.810 437 A CB 1.136 20.394 19.000 0.430 0.000 1.183 437 A HN 1.332 nan 8.150 nan 0.000 0.487 438 V N 3.105 123.026 119.914 0.012 0.000 2.581 438 V HA 0.735 4.790 4.120 -0.109 0.000 0.303 438 V C 0.221 176.357 176.094 0.070 0.000 1.041 438 V CA -0.429 61.926 62.300 0.092 0.000 0.907 438 V CB 1.277 33.195 31.823 0.158 0.000 0.994 438 V HN 1.160 nan 8.190 nan 0.000 0.442 439 V N 1.284 121.285 119.914 0.145 0.000 3.160 439 V HA 0.779 4.833 4.120 -0.109 0.000 0.310 439 V C -0.754 175.420 176.094 0.133 0.000 1.181 439 V CA -1.346 61.012 62.300 0.096 0.000 1.047 439 V CB 2.188 34.036 31.823 0.041 0.000 1.068 439 V HN 0.640 nan 8.190 nan 0.000 0.441 440 K N 1.265 121.664 120.400 -0.002 0.000 2.249 440 K HA 0.372 4.626 4.320 -0.109 0.000 0.280 440 K C 0.998 177.528 176.600 -0.117 0.000 1.033 440 K CA 0.157 56.343 56.287 -0.167 0.000 0.946 440 K CB 1.223 33.602 32.500 -0.201 0.000 1.005 440 K HN 0.851 nan 8.250 nan 0.000 0.469 441 K N 2.496 122.801 120.400 -0.160 0.000 2.063 441 K HA -0.189 4.066 4.320 -0.109 0.000 0.208 441 K C 1.430 177.982 176.600 -0.079 0.000 1.048 441 K CA 1.705 57.939 56.287 -0.089 0.000 0.928 441 K CB -0.080 32.361 32.500 -0.099 0.000 0.713 441 K HN 0.661 nan 8.250 nan 0.000 0.442 442 A N 1.429 124.183 122.820 -0.110 0.000 2.076 442 A HA -0.152 4.103 4.320 -0.109 0.000 0.220 442 A C 1.303 178.849 177.584 -0.062 0.000 1.160 442 A CA 1.182 53.168 52.037 -0.084 0.000 0.653 442 A CB -0.465 18.475 19.000 -0.100 0.000 0.801 442 A HN 0.364 nan 8.150 nan 0.000 0.455 443 N N 1.584 120.247 118.700 -0.061 0.000 3.245 443 N HA 0.078 4.752 4.740 -0.109 0.000 0.296 443 N C -0.746 174.751 175.510 -0.022 0.000 1.254 443 N CA 0.034 53.060 53.050 -0.040 0.000 1.190 443 N CB -0.315 38.148 38.487 -0.040 0.000 1.460 443 N HN 0.554 nan 8.380 nan 0.000 0.538 444 E N -0.794 119.393 120.200 -0.021 0.000 2.415 444 E HA 0.218 4.503 4.350 -0.109 0.000 0.262 444 E C 1.106 177.706 176.600 -0.000 0.000 1.038 444 E CA 0.492 56.886 56.400 -0.009 0.000 0.921 444 E CB 0.452 30.145 29.700 -0.011 0.000 0.950 444 E HN 0.489 nan 8.360 nan 0.000 0.438 445 G N 1.642 110.448 108.800 0.010 0.000 2.234 445 G HA2 -0.295 3.599 3.960 -0.109 0.000 0.260 445 G HA3 -0.295 3.599 3.960 -0.109 0.000 0.260 445 G C -0.025 174.889 174.900 0.023 0.000 0.987 445 G CA 0.218 45.327 45.100 0.015 0.000 0.625 445 G HN 0.395 nan 8.290 nan 0.000 0.532 446 L N 3.007 124.244 121.223 0.024 0.000 2.315 446 L HA 0.692 4.967 4.340 -0.109 0.000 0.283 446 L C 0.801 177.711 176.870 0.067 0.000 1.089 446 L CA 0.724 55.584 54.840 0.035 0.000 0.833 446 L CB 0.627 42.700 42.059 0.023 0.000 1.170 446 L HN 0.602 nan 8.230 nan 0.000 0.442 447 T N 0.872 115.478 114.554 0.087 0.000 2.831 447 T HA 0.181 4.466 4.350 -0.109 0.000 0.287 447 T C 0.658 175.479 174.700 0.201 0.000 1.070 447 T CA -0.592 61.596 62.100 0.147 0.000 1.010 447 T CB 0.442 69.392 68.868 0.137 0.000 1.264 447 T HN 0.691 nan 8.240 nan 0.000 0.532 448 W N 1.244 122.605 121.300 0.102 0.000 2.350 448 W HA -0.126 4.467 4.660 -0.111 0.000 0.289 448 W C 0.776 177.378 176.519 0.140 0.000 1.215 448 W CA 1.430 58.858 57.345 0.140 0.000 1.236 448 W CB -0.390 29.140 29.460 0.116 0.000 1.130 448 W HN 0.642 nan 8.180 nan 0.000 0.541 449 N N 0.240 119.057 118.700 0.195 0.000 2.461 449 N HA -0.088 4.586 4.740 -0.109 0.000 0.188 449 N C 0.924 176.446 175.510 0.020 0.000 1.134 449 N CA 1.332 54.444 53.050 0.103 0.000 0.878 449 N CB 0.022 38.595 38.487 0.143 0.000 0.972 449 N HN 0.109 nan 8.380 nan 0.000 0.456 450 S N -0.833 114.868 115.700 0.003 0.000 2.809 450 S HA 0.311 4.716 4.470 -0.109 0.000 0.248 450 S C 1.102 175.667 174.600 -0.060 0.000 1.071 450 S CA -0.487 57.696 58.200 -0.029 0.000 1.059 450 S CB -0.393 62.805 63.200 -0.003 0.000 0.923 450 S HN 0.056 nan 8.310 nan 0.000 0.516 451 L N 0.649 121.818 121.223 -0.089 0.000 2.341 451 L HA 0.239 4.513 4.340 -0.109 0.000 0.214 451 L C 1.431 178.126 176.870 -0.291 0.000 1.115 451 L CA 0.430 55.242 54.840 -0.046 0.000 0.820 451 L CB -0.109 41.988 42.059 0.062 0.000 0.944 451 L HN 0.339 nan 8.230 nan 0.000 0.452 452 K N 0.905 120.946 120.400 -0.598 0.000 2.489 452 K HA -0.115 4.139 4.320 -0.109 0.000 0.278 452 K C 0.041 176.336 176.600 -0.509 0.000 1.000 452 K CA 0.455 56.117 56.287 -1.040 0.000 1.012 452 K CB 0.398 32.412 32.500 -0.810 0.000 0.903 452 K HN 0.072 nan 8.250 nan 0.000 0.485 453 D N 0.702 120.820 120.400 -0.470 0.000 2.946 453 D HA -0.160 4.414 4.640 -0.109 0.000 0.202 453 D C -0.365 175.912 176.300 -0.039 0.000 1.068 453 D CA 1.215 55.105 54.000 -0.183 0.000 1.011 453 D CB -0.358 40.352 40.800 -0.150 0.000 1.105 453 D HN 0.483 nan 8.370 nan 0.000 0.425 454 K N 0.464 120.889 120.400 0.040 0.000 2.362 454 K HA 0.465 4.720 4.320 -0.109 0.000 0.245 454 K C 0.775 177.490 176.600 0.192 0.000 1.040 454 K CA -0.302 56.051 56.287 0.110 0.000 0.961 454 K CB 0.766 33.334 32.500 0.113 0.000 1.252 454 K HN -0.018 nan 8.250 nan 0.000 0.503 455 K N 0.933 121.369 120.400 0.061 0.000 2.185 455 K HA 0.272 4.526 4.320 -0.109 0.000 0.269 455 K C -0.335 176.152 176.600 -0.188 0.000 0.987 455 K CA -0.417 55.863 56.287 -0.013 0.000 0.865 455 K CB 1.474 33.955 32.500 -0.032 0.000 1.090 455 K HN 0.665 nan 8.250 nan 0.000 0.450 456 S N 0.514 116.032 115.700 -0.304 0.000 2.566 456 S HA 0.575 4.980 4.470 -0.109 0.000 0.298 456 S C -0.544 173.888 174.600 -0.280 0.000 1.083 456 S CA -0.863 57.026 58.200 -0.518 0.000 0.978 456 S CB 1.130 63.680 63.200 -1.083 0.000 1.073 456 S HN 0.599 nan 8.310 nan 0.000 0.491 457 c N 3.114 121.476 118.600 -0.396 0.000 2.340 457 c HA 0.654 5.159 4.570 -0.109 0.000 0.323 457 c C -0.298 173.656 174.090 -0.227 0.000 1.260 457 c CA -0.602 55.601 56.329 -0.210 0.000 1.464 457 c CB -0.431 41.940 42.510 -0.231 0.000 2.156 457 c HN 0.899 nan 8.230 nan 0.000 0.476 458 H N 1.102 120.266 119.070 0.157 0.000 2.569 458 H HA 0.279 4.769 4.556 -0.109 0.000 0.357 458 H C 0.958 176.367 175.328 0.135 0.000 1.153 458 H CA -0.067 56.129 56.048 0.248 0.000 1.193 458 H CB 2.012 31.993 29.762 0.363 0.000 1.602 458 H HN 0.700 nan 8.280 nan 0.000 0.523 459 T N 0.004 114.672 114.554 0.190 0.000 2.746 459 T HA 0.157 4.441 4.350 -0.109 0.000 0.267 459 T C 0.826 175.473 174.700 -0.088 0.000 1.039 459 T CA 0.784 62.849 62.100 -0.058 0.000 1.142 459 T CB 0.173 68.906 68.868 -0.224 0.000 0.866 459 T HN 0.751 nan 8.240 nan 0.000 0.444 460 A N -0.503 122.347 122.820 0.049 0.000 2.574 460 A HA 0.535 4.790 4.320 -0.109 0.000 0.298 460 A C -0.722 176.818 177.584 -0.073 0.000 0.987 460 A CA -0.807 51.263 52.037 0.055 0.000 0.678 460 A CB 0.509 19.607 19.000 0.163 0.000 1.296 460 A HN 0.298 nan 8.150 nan 0.000 0.420 461 V N 2.200 121.921 119.914 -0.322 0.000 2.872 461 V HA 0.289 4.343 4.120 -0.109 0.000 0.307 461 V C 0.969 176.751 176.094 -0.519 0.000 1.072 461 V CA 1.825 63.587 62.300 -0.896 0.000 1.148 461 V CB 0.665 31.902 31.823 -0.976 0.000 0.954 461 V HN 1.109 nan 8.190 nan 0.000 0.490 462 D N 0.808 120.867 120.400 -0.567 0.000 2.946 462 D HA -0.155 4.420 4.640 -0.109 0.000 0.202 462 D C 0.583 176.736 176.300 -0.244 0.000 1.068 462 D CA 1.227 55.092 54.000 -0.225 0.000 1.011 462 D CB -0.495 40.198 40.800 -0.179 0.000 1.105 462 D HN 0.686 nan 8.370 nan 0.000 0.425 463 R N 0.163 120.555 120.500 -0.180 0.000 2.500 463 R HA 0.446 4.721 4.340 -0.109 0.000 0.277 463 R C 1.591 177.942 176.300 0.084 0.000 1.026 463 R CA -0.037 55.958 56.100 -0.176 0.000 1.058 463 R CB 0.673 30.871 30.300 -0.170 0.000 1.078 463 R HN -0.077 nan 8.270 nan 0.000 0.509 464 T N 1.351 115.986 114.554 0.135 0.000 2.569 464 T HA -0.235 4.050 4.350 -0.109 0.000 0.263 464 T C 1.780 176.592 174.700 0.186 0.000 1.074 464 T CA 1.989 64.205 62.100 0.194 0.000 1.176 464 T CB -0.229 68.704 68.868 0.107 0.000 0.863 464 T HN 0.749 nan 8.240 nan 0.000 0.410 465 A N 0.912 123.899 122.820 0.278 0.000 1.968 465 A HA 0.273 4.528 4.320 -0.109 0.000 0.217 465 A C 2.509 180.274 177.584 0.302 0.000 1.169 465 A CA 1.538 53.758 52.037 0.304 0.000 0.638 465 A CB -0.997 18.287 19.000 0.473 0.000 0.812 465 A HN 0.538 nan 8.150 nan 0.000 0.446 466 G N -2.888 106.084 108.800 0.288 0.000 2.623 466 G HA2 0.016 3.911 3.960 -0.109 0.000 0.214 466 G HA3 0.016 3.911 3.960 -0.109 0.000 0.214 466 G C 1.162 176.341 174.900 0.464 0.000 1.138 466 G CA 0.885 46.198 45.100 0.354 0.000 0.794 466 G HN 0.614 nan 8.290 nan 0.000 0.535 467 W N -0.420 120.920 121.300 0.066 0.000 5.276 467 W HA 0.056 4.656 4.660 -0.100 0.000 0.176 467 W C 1.347 177.806 176.519 -0.100 0.000 1.298 467 W CA 0.172 57.494 57.345 -0.037 0.000 2.054 467 W CB -0.321 29.079 29.460 -0.100 0.000 0.717 467 W HN 0.037 nan 8.180 nan 0.000 1.057 468 N N 1.796 120.573 118.700 0.128 0.000 2.061 468 N HA -0.198 4.476 4.740 -0.109 0.000 0.193 468 N C 1.549 177.024 175.510 -0.058 0.000 1.030 468 N CA 2.376 55.435 53.050 0.016 0.000 0.856 468 N CB -0.748 37.832 38.487 0.155 0.000 1.023 468 N HN 0.107 nan 8.380 nan 0.000 0.424 469 I N 1.632 122.209 120.570 0.012 0.000 2.133 469 I HA -0.133 3.972 4.170 -0.109 0.000 0.238 469 I C -0.578 175.481 176.117 -0.097 0.000 1.074 469 I CA 1.270 62.562 61.300 -0.012 0.000 1.342 469 I CB -2.424 35.586 38.000 0.017 0.000 1.053 469 I HN 0.096 nan 8.210 nan 0.000 0.404 470 P HA -0.162 nan 4.420 nan 0.000 0.216 470 P C 1.851 178.955 177.300 -0.327 0.000 1.153 470 P CA 1.621 64.557 63.100 -0.274 0.000 0.848 470 P CB -0.111 31.057 31.700 -0.887 0.000 0.787 471 M N -0.719 118.557 119.600 -0.540 0.000 2.254 471 M HA 0.039 4.454 4.480 -0.109 0.000 0.265 471 M C 2.426 178.478 176.300 -0.413 0.000 1.066 471 M CA 1.500 56.412 55.300 -0.648 0.000 1.123 471 M CB -2.207 29.628 32.600 -1.274 0.000 1.388 471 M HN -0.007 nan 8.290 nan 0.000 0.425 472 G N 0.206 108.823 108.800 -0.305 0.000 2.408 472 G HA2 -0.123 3.772 3.960 -0.109 0.000 0.217 472 G HA3 -0.123 3.772 3.960 -0.109 0.000 0.217 472 G C 1.708 176.540 174.900 -0.112 0.000 1.150 472 G CA 0.366 45.360 45.100 -0.176 0.000 0.776 472 G HN 0.391 nan 8.290 nan 0.000 0.542 473 L N -0.028 121.149 121.223 -0.076 0.000 2.072 473 L HA 0.080 4.355 4.340 -0.109 0.000 0.205 473 L C 2.808 179.686 176.870 0.014 0.000 1.079 473 L CA 0.540 55.389 54.840 0.015 0.000 0.752 473 L CB -0.275 41.852 42.059 0.113 0.000 0.906 473 L HN 0.178 nan 8.230 nan 0.000 0.436 474 I N -1.002 119.500 120.570 -0.114 0.000 2.252 474 I HA -0.243 3.861 4.170 -0.109 0.000 0.245 474 I C 2.447 178.380 176.117 -0.307 0.000 1.102 474 I CA 0.894 61.975 61.300 -0.365 0.000 1.385 474 I CB -0.206 37.319 38.000 -0.791 0.000 1.064 474 I HN 0.006 nan 8.210 nan 0.000 0.414 475 V N 1.290 121.077 119.914 -0.211 0.000 2.343 475 V HA -0.275 3.780 4.120 -0.109 0.000 0.247 475 V C 2.165 178.216 176.094 -0.071 0.000 1.051 475 V CA 1.923 64.156 62.300 -0.111 0.000 1.036 475 V CB -0.790 31.007 31.823 -0.042 0.000 0.654 475 V HN 0.446 nan 8.190 nan 0.000 0.451 476 N N 0.295 118.960 118.700 -0.058 0.000 2.062 476 N HA -0.168 4.506 4.740 -0.109 0.000 0.191 476 N C 1.889 177.389 175.510 -0.017 0.000 1.042 476 N CA 1.454 54.487 53.050 -0.028 0.000 0.845 476 N CB -0.479 37.996 38.487 -0.020 0.000 1.024 476 N HN 0.577 nan 8.380 nan 0.000 0.424 477 Q N -0.523 119.273 119.800 -0.006 0.000 2.291 477 Q HA -0.017 4.258 4.340 -0.109 0.000 0.206 477 Q C 1.054 177.055 176.000 0.001 0.000 0.976 477 Q CA 1.124 56.941 55.803 0.023 0.000 0.875 477 Q CB -0.076 28.714 28.738 0.087 0.000 0.927 477 Q HN 0.327 nan 8.270 nan 0.000 0.450 478 T N -1.188 113.341 114.554 -0.041 0.000 3.037 478 T HA 0.142 4.427 4.350 -0.109 0.000 0.252 478 T C 1.095 175.786 174.700 -0.015 0.000 1.073 478 T CA 0.618 62.700 62.100 -0.030 0.000 1.091 478 T CB 0.351 69.171 68.868 -0.080 0.000 0.935 478 T HN 0.548 nan 8.240 nan 0.000 0.488 479 G N 1.826 110.615 108.800 -0.019 0.000 2.203 479 G HA2 -0.227 3.667 3.960 -0.109 0.000 0.263 479 G HA3 -0.227 3.667 3.960 -0.109 0.000 0.263 479 G C 0.195 175.089 174.900 -0.011 0.000 1.012 479 G CA 0.655 45.749 45.100 -0.010 0.000 0.749 479 G HN 0.720 nan 8.290 nan 0.000 0.512 480 S N -2.267 113.422 115.700 -0.018 0.000 2.549 480 S HA 0.517 4.922 4.470 -0.109 0.000 0.280 480 S C 0.851 175.440 174.600 -0.018 0.000 1.109 480 S CA 0.076 58.265 58.200 -0.018 0.000 0.905 480 S CB 1.436 64.627 63.200 -0.016 0.000 1.081 480 S HN 0.592 nan 8.310 nan 0.000 0.477 481 c N 3.369 121.952 118.600 -0.029 0.000 2.673 481 c HA 0.472 4.977 4.570 -0.109 0.000 0.274 481 c C 1.652 175.621 174.090 -0.202 0.000 1.276 481 c CA 0.236 56.544 56.329 -0.035 0.000 1.701 481 c CB -1.663 40.831 42.510 -0.027 0.000 1.836 481 c HN 0.825 nan 8.230 nan 0.000 0.596 482 A N 0.771 123.493 122.820 -0.163 0.000 3.117 482 A HA 0.347 4.601 4.320 -0.109 0.000 0.255 482 A C 0.998 178.480 177.584 -0.171 0.000 1.583 482 A CA -0.403 51.499 52.037 -0.225 0.000 1.234 482 A CB -1.087 17.852 19.000 -0.103 0.000 1.076 482 A HN 0.717 nan 8.150 nan 0.000 0.653 483 F N -0.010 119.936 119.950 -0.006 0.000 2.641 483 F HA -0.085 4.376 4.527 -0.109 0.000 0.298 483 F C 1.403 177.251 175.800 0.079 0.000 1.146 483 F CA 0.655 58.631 58.000 -0.041 0.000 1.464 483 F CB -0.174 38.738 39.000 -0.147 0.000 1.101 483 F HN 0.462 nan 8.300 nan 0.000 0.585 484 D N 0.622 121.032 120.400 0.015 0.000 2.340 484 D HA -0.078 4.497 4.640 -0.109 0.000 0.220 484 D C 0.870 177.255 176.300 0.142 0.000 1.039 484 D CA 0.372 54.483 54.000 0.185 0.000 0.866 484 D CB -0.315 40.508 40.800 0.038 0.000 0.913 484 D HN 0.588 nan 8.370 nan 0.000 0.523 485 E N -1.148 119.113 120.200 0.102 0.000 2.601 485 E HA 0.095 4.379 4.350 -0.109 0.000 0.219 485 E C 0.678 177.327 176.600 0.082 0.000 0.964 485 E CA -0.430 56.016 56.400 0.076 0.000 1.050 485 E CB 0.189 29.902 29.700 0.021 0.000 1.068 485 E HN 0.055 nan 8.360 nan 0.000 0.496 486 F N 1.069 120.973 119.950 -0.077 0.000 2.060 486 F HA 0.011 4.473 4.527 -0.109 0.000 0.295 486 F C 0.537 176.163 175.800 -0.290 0.000 1.120 486 F CA 1.047 58.890 58.000 -0.262 0.000 1.205 486 F CB 0.169 38.889 39.000 -0.467 0.000 0.986 486 F HN -0.199 nan 8.300 nan 0.000 0.470 487 F N 0.306 120.337 119.950 0.135 0.000 2.371 487 F HA 0.205 4.666 4.527 -0.110 0.000 0.329 487 F C 1.792 177.611 175.800 0.032 0.000 1.107 487 F CA -0.042 57.981 58.000 0.040 0.000 1.137 487 F CB 0.751 39.872 39.000 0.201 0.000 1.214 487 F HN -0.056 nan 8.300 nan 0.000 0.536 488 S N 0.537 116.349 115.700 0.188 0.000 2.371 488 S HA 0.003 4.407 4.470 -0.109 0.000 0.224 488 S C 0.204 174.884 174.600 0.135 0.000 1.029 488 S CA 0.594 58.859 58.200 0.107 0.000 0.978 488 S CB -0.236 62.998 63.200 0.057 0.000 0.833 488 S HN 0.721 nan 8.310 nan 0.000 0.466 489 Q N -0.493 119.403 119.800 0.160 0.000 2.418 489 Q HA 0.739 5.013 4.340 -0.109 0.000 0.282 489 Q C -1.614 174.477 176.000 0.152 0.000 1.044 489 Q CA -0.665 55.220 55.803 0.138 0.000 0.813 489 Q CB 2.533 31.321 28.738 0.083 0.000 1.428 489 Q HN 0.308 nan 8.270 nan 0.000 0.402 490 S N -0.054 115.742 115.700 0.160 0.000 2.656 490 S HA 0.555 4.959 4.470 -0.109 0.000 0.273 490 S C -1.677 173.026 174.600 0.172 0.000 1.168 490 S CA -0.677 57.628 58.200 0.175 0.000 0.817 490 S CB 1.734 65.117 63.200 0.306 0.000 1.146 490 S HN 0.723 nan 8.310 nan 0.000 0.475 491 c N 2.067 120.788 118.600 0.201 0.000 2.356 491 c HA 0.840 5.345 4.570 -0.109 0.000 0.324 491 c C -0.326 173.927 174.090 0.272 0.000 1.167 491 c CA -0.119 56.329 56.329 0.198 0.000 1.420 491 c CB -1.004 41.613 42.510 0.179 0.000 2.036 491 c HN 0.947 nan 8.230 nan 0.000 0.435 492 A N 7.667 130.614 122.820 0.211 0.000 2.763 492 A HA 0.654 4.909 4.320 -0.109 0.000 0.325 492 A C -2.819 174.799 177.584 0.057 0.000 1.209 492 A CA -1.081 51.048 52.037 0.154 0.000 0.764 492 A CB 0.294 19.323 19.000 0.047 0.000 1.120 492 A HN 0.684 nan 8.150 nan 0.000 0.463 493 P HA 0.217 nan 4.420 nan 0.000 0.261 493 P C 1.222 178.541 177.300 0.032 0.000 1.173 493 P CA 2.376 65.552 63.100 0.126 0.000 0.760 493 P CB 0.703 32.589 31.700 0.309 0.000 0.783 494 G N 1.415 110.214 108.800 -0.002 0.000 2.218 494 G HA2 -0.076 3.819 3.960 -0.109 0.000 0.216 494 G HA3 -0.076 3.819 3.960 -0.109 0.000 0.216 494 G C 0.385 175.233 174.900 -0.086 0.000 0.994 494 G CA 0.001 45.071 45.100 -0.050 0.000 0.637 494 G HN 0.826 nan 8.290 nan 0.000 0.505 495 A N -0.023 122.748 122.820 -0.081 0.000 2.239 495 A HA 0.617 4.872 4.320 -0.109 0.000 0.303 495 A C 0.214 177.797 177.584 -0.002 0.000 1.114 495 A CA 0.441 52.445 52.037 -0.054 0.000 0.871 495 A CB 0.367 19.346 19.000 -0.035 0.000 1.201 495 A HN 0.439 nan 8.150 nan 0.000 0.506 496 D N -0.047 120.366 120.400 0.020 0.000 2.412 496 D HA 0.176 4.750 4.640 -0.109 0.000 0.257 496 D C -1.703 174.617 176.300 0.032 0.000 1.217 496 D CA -1.485 52.530 54.000 0.025 0.000 0.897 496 D CB 0.817 41.636 40.800 0.033 0.000 1.132 496 D HN 0.046 nan 8.370 nan 0.000 0.493 497 P HA -0.147 nan 4.420 nan 0.000 0.220 497 P C 0.560 177.881 177.300 0.034 0.000 1.144 497 P CA 1.368 64.486 63.100 0.029 0.000 0.800 497 P CB 0.205 31.916 31.700 0.018 0.000 0.772 498 K N -0.831 119.588 120.400 0.032 0.000 2.400 498 K HA 0.088 4.343 4.320 -0.109 0.000 0.194 498 K C 1.076 177.701 176.600 0.042 0.000 1.033 498 K CA 0.206 56.513 56.287 0.032 0.000 1.021 498 K CB -0.009 32.506 32.500 0.025 0.000 0.808 498 K HN 0.241 nan 8.250 nan 0.000 0.505 499 S N 1.016 116.747 115.700 0.052 0.000 2.669 499 S HA 0.124 4.529 4.470 -0.109 0.000 0.270 499 S C 1.201 175.851 174.600 0.082 0.000 1.225 499 S CA -0.885 57.355 58.200 0.066 0.000 0.991 499 S CB 1.388 64.634 63.200 0.078 0.000 0.987 499 S HN 0.267 nan 8.310 nan 0.000 0.552 500 R N 0.412 120.969 120.500 0.095 0.000 2.237 500 R HA 0.022 4.297 4.340 -0.109 0.000 0.219 500 R C 1.467 177.856 176.300 0.147 0.000 1.080 500 R CA 1.048 57.215 56.100 0.112 0.000 0.995 500 R CB -1.000 29.369 30.300 0.116 0.000 0.875 500 R HN 0.694 nan 8.270 nan 0.000 0.462 501 L N 0.151 121.473 121.223 0.164 0.000 2.465 501 L HA -0.040 4.235 4.340 -0.109 0.000 0.224 501 L C 1.285 178.246 176.870 0.152 0.000 1.145 501 L CA 0.398 55.355 54.840 0.196 0.000 0.834 501 L CB 0.050 42.238 42.059 0.215 0.000 0.944 501 L HN 0.315 nan 8.230 nan 0.000 0.451 502 c N -1.597 117.074 118.600 0.119 0.000 3.491 502 c HA 0.321 4.826 4.570 -0.109 0.000 0.298 502 c C 2.620 176.769 174.090 0.099 0.000 1.424 502 c CA -0.174 56.217 56.329 0.103 0.000 1.772 502 c CB -0.126 42.429 42.510 0.075 0.000 2.447 502 c HN 0.530 nan 8.230 nan 0.000 0.670 503 A N 0.889 123.767 122.820 0.097 0.000 1.986 503 A HA -0.150 4.104 4.320 -0.109 0.000 0.220 503 A C 1.665 179.301 177.584 0.086 0.000 1.171 503 A CA 1.826 53.912 52.037 0.082 0.000 0.640 503 A CB -0.298 18.749 19.000 0.078 0.000 0.811 503 A HN 0.459 nan 8.150 nan 0.000 0.451 504 L N -0.766 120.516 121.223 0.099 0.000 2.567 504 L HA 0.133 4.408 4.340 -0.109 0.000 0.225 504 L C 0.805 177.790 176.870 0.190 0.000 1.119 504 L CA -0.059 54.843 54.840 0.102 0.000 0.871 504 L CB -0.796 41.289 42.059 0.044 0.000 1.036 504 L HN 0.334 nan 8.230 nan 0.000 0.459 505 c N -0.378 118.334 118.600 0.188 0.000 2.652 505 c HA 0.388 4.893 4.570 -0.109 0.000 0.412 505 c C 1.813 175.986 174.090 0.138 0.000 1.294 505 c CA 0.088 56.553 56.329 0.226 0.000 2.127 505 c CB 0.579 43.180 42.510 0.151 0.000 2.691 505 c HN 0.557 nan 8.230 nan 0.000 0.615 506 A N 1.774 124.612 122.820 0.031 0.000 2.288 506 A HA 0.571 4.825 4.320 -0.109 0.000 0.216 506 A C 1.133 178.665 177.584 -0.087 0.000 1.199 506 A CA 0.971 52.967 52.037 -0.068 0.000 0.891 506 A CB -0.699 18.167 19.000 -0.223 0.000 0.923 506 A HN 2.059 nan 8.150 nan 0.000 0.500 507 G N 0.764 109.516 108.800 -0.081 0.000 2.642 507 G HA2 -0.100 3.795 3.960 -0.109 0.000 0.231 507 G HA3 -0.100 3.795 3.960 -0.109 0.000 0.231 507 G C -0.277 174.569 174.900 -0.091 0.000 1.338 507 G CA 0.144 45.206 45.100 -0.064 0.000 0.883 507 G HN 0.965 nan 8.290 nan 0.000 0.570 508 D N -0.877 119.485 120.400 -0.064 0.000 2.453 508 D HA 0.387 4.961 4.640 -0.109 0.000 0.282 508 D C 1.184 177.450 176.300 -0.056 0.000 1.222 508 D CA 0.287 54.250 54.000 -0.060 0.000 1.079 508 D CB 0.001 40.776 40.800 -0.041 0.000 1.128 508 D HN 0.299 nan 8.370 nan 0.000 0.568 509 D N -0.999 119.378 120.400 -0.039 0.000 2.221 509 D HA -0.154 4.420 4.640 -0.109 0.000 0.204 509 D C 1.343 177.630 176.300 -0.023 0.000 0.982 509 D CA 1.142 55.125 54.000 -0.029 0.000 0.857 509 D CB 0.044 40.836 40.800 -0.014 0.000 0.934 509 D HN 0.484 nan 8.370 nan 0.000 0.475 510 Q N -0.914 118.873 119.800 -0.022 0.000 2.282 510 Q HA 0.253 4.527 4.340 -0.109 0.000 0.206 510 Q C 0.963 176.952 176.000 -0.018 0.000 0.878 510 Q CA 0.285 56.078 55.803 -0.016 0.000 0.944 510 Q CB 1.312 30.042 28.738 -0.012 0.000 1.100 510 Q HN 0.286 nan 8.270 nan 0.000 0.509 511 G N 0.924 109.708 108.800 -0.026 0.000 2.176 511 G HA2 -0.250 3.644 3.960 -0.109 0.000 0.253 511 G HA3 -0.250 3.644 3.960 -0.109 0.000 0.253 511 G C 0.171 175.059 174.900 -0.020 0.000 0.979 511 G CA -0.054 45.032 45.100 -0.023 0.000 0.641 511 G HN 0.233 nan 8.290 nan 0.000 0.530 512 L N -0.103 121.107 121.223 -0.022 0.000 2.454 512 L HA 0.479 4.753 4.340 -0.109 0.000 0.256 512 L C 0.966 177.821 176.870 -0.026 0.000 1.136 512 L CA -0.096 54.731 54.840 -0.020 0.000 0.804 512 L CB 0.380 42.428 42.059 -0.019 0.000 1.181 512 L HN 0.082 nan 8.230 nan 0.000 0.469 513 D N 0.179 120.564 120.400 -0.025 0.000 2.837 513 D HA -0.180 4.395 4.640 -0.109 0.000 0.230 513 D C 0.280 176.565 176.300 -0.026 0.000 1.152 513 D CA 0.963 54.945 54.000 -0.030 0.000 0.736 513 D CB -0.665 40.110 40.800 -0.043 0.000 1.084 513 D HN 0.509 nan 8.370 nan 0.000 0.429 514 K N -0.196 120.195 120.400 -0.014 0.000 2.472 514 K HA 0.133 4.387 4.320 -0.109 0.000 0.280 514 K C 0.935 177.541 176.600 0.011 0.000 1.028 514 K CA 0.584 56.871 56.287 -0.001 0.000 1.045 514 K CB 0.285 32.790 32.500 0.009 0.000 0.902 514 K HN 0.411 nan 8.250 nan 0.000 0.478 515 c N 2.594 121.210 118.600 0.028 0.000 4.593 515 c HA -0.178 4.327 4.570 -0.109 0.000 0.263 515 c C 0.516 174.619 174.090 0.021 0.000 1.378 515 c CA 0.355 56.711 56.329 0.045 0.000 1.666 515 c CB -2.657 39.880 42.510 0.044 0.000 1.603 515 c HN 0.709 nan 8.230 nan 0.000 0.704 516 V N -0.375 119.531 119.914 -0.014 0.000 2.740 516 V HA 0.439 4.493 4.120 -0.109 0.000 0.303 516 V C -0.989 175.050 176.094 -0.093 0.000 1.054 516 V CA -0.451 61.816 62.300 -0.056 0.000 1.106 516 V CB 0.669 32.441 31.823 -0.084 0.000 0.957 516 V HN 0.405 nan 8.190 nan 0.000 0.486 517 P HA 0.237 nan 4.420 nan 0.000 0.218 517 P C -0.958 175.944 177.300 -0.662 0.000 1.793 517 P CA 0.112 63.115 63.100 -0.161 0.000 0.941 517 P CB -0.572 31.150 31.700 0.036 0.000 1.919 518 N N -1.740 116.397 118.700 -0.937 0.000 2.825 518 N HA 0.095 4.769 4.740 -0.109 0.000 0.253 518 N C 0.628 175.670 175.510 -0.781 0.000 1.426 518 N CA -0.761 51.706 53.050 -0.971 0.000 0.851 518 N CB 0.125 38.376 38.487 -0.394 0.000 1.470 518 N HN -0.206 nan 8.380 nan 0.000 0.517 519 S N -0.738 114.752 115.700 -0.350 0.000 2.528 519 S HA -0.140 4.264 4.470 -0.109 0.000 0.244 519 S C 0.978 175.569 174.600 -0.014 0.000 0.982 519 S CA 0.617 58.817 58.200 0.000 0.000 0.953 519 S CB -0.515 62.750 63.200 0.109 0.000 0.754 519 S HN 0.581 nan 8.310 nan 0.000 0.529 520 K N 0.783 121.134 120.400 -0.082 0.000 2.148 520 K HA -0.007 4.248 4.320 -0.109 0.000 0.204 520 K C 0.826 177.395 176.600 -0.052 0.000 1.050 520 K CA 0.996 57.251 56.287 -0.055 0.000 0.942 520 K CB -0.124 32.336 32.500 -0.066 0.000 0.724 520 K HN 0.516 nan 8.250 nan 0.000 0.446 521 E N 2.140 122.309 120.200 -0.051 0.000 2.299 521 E HA -0.047 4.238 4.350 -0.109 0.000 0.272 521 E C 0.667 177.250 176.600 -0.029 0.000 1.043 521 E CA 0.230 56.613 56.400 -0.027 0.000 0.895 521 E CB 1.174 30.893 29.700 0.032 0.000 1.011 521 E HN -0.023 nan 8.360 nan 0.000 0.432 522 K N 3.597 123.889 120.400 -0.180 0.000 2.074 522 K HA -0.205 4.050 4.320 -0.109 0.000 0.209 522 K C 0.155 176.577 176.600 -0.297 0.000 1.048 522 K CA 1.440 57.521 56.287 -0.343 0.000 0.926 522 K CB -0.102 31.997 32.500 -0.668 0.000 0.713 522 K HN 0.612 nan 8.250 nan 0.000 0.444 523 Y N -0.557 119.750 120.300 0.010 0.000 2.683 523 Y HA 0.141 4.625 4.550 -0.110 0.000 0.297 523 Y C -0.369 175.575 175.900 0.074 0.000 1.147 523 Y CA -1.099 56.999 58.100 -0.003 0.000 1.274 523 Y CB -0.721 37.726 38.460 -0.022 0.000 1.143 523 Y HN 0.049 nan 8.280 nan 0.000 0.527 524 Y N 0.881 121.243 120.300 0.103 0.000 2.301 524 Y HA 0.557 5.041 4.550 -0.111 0.000 0.325 524 Y C 0.914 176.869 175.900 0.091 0.000 1.203 524 Y CA 0.332 58.484 58.100 0.088 0.000 1.255 524 Y CB 0.527 39.019 38.460 0.053 0.000 1.232 524 Y HN 0.426 nan 8.280 nan 0.000 0.501 525 G N 3.604 111.835 108.800 -0.949 0.000 2.741 525 G HA2 -0.347 3.547 3.960 -0.109 0.000 0.222 525 G HA3 -0.347 3.547 3.960 -0.109 0.000 0.222 525 G C -0.162 174.595 174.900 -0.237 0.000 1.364 525 G CA 0.143 44.803 45.100 -0.732 0.000 0.866 525 G HN 0.756 nan 8.290 nan 0.000 0.555 526 Y N 0.313 120.579 120.300 -0.056 0.000 2.097 526 Y HA -0.114 4.372 4.550 -0.105 0.000 0.282 526 Y C 3.480 179.436 175.900 0.093 0.000 1.152 526 Y CA 2.664 60.776 58.100 0.020 0.000 1.136 526 Y CB -1.087 37.367 38.460 -0.011 0.000 0.975 526 Y HN 0.596 nan 8.280 nan 0.000 0.498 527 T N -0.739 113.994 114.554 0.297 0.000 2.777 527 T HA -0.127 4.157 4.350 -0.109 0.000 0.266 527 T C 2.266 177.110 174.700 0.240 0.000 1.040 527 T CA 1.381 63.684 62.100 0.338 0.000 1.141 527 T CB -0.966 68.112 68.868 0.351 0.000 0.868 527 T HN 0.568 nan 8.240 nan 0.000 0.444 528 G N 1.095 109.984 108.800 0.149 0.000 2.418 528 G HA2 -0.022 3.873 3.960 -0.109 0.000 0.217 528 G HA3 -0.022 3.873 3.960 -0.109 0.000 0.217 528 G C 1.823 176.791 174.900 0.113 0.000 1.158 528 G CA 0.837 46.006 45.100 0.116 0.000 0.771 528 G HN 0.573 nan 8.290 nan 0.000 0.545 529 A N 0.216 123.095 122.820 0.099 0.000 1.930 529 A HA 0.107 4.361 4.320 -0.109 0.000 0.217 529 A C 2.147 179.750 177.584 0.030 0.000 1.175 529 A CA 1.448 53.514 52.037 0.049 0.000 0.627 529 A CB -0.496 18.554 19.000 0.084 0.000 0.815 529 A HN 0.365 nan 8.150 nan 0.000 0.443 530 F N 0.549 120.488 119.950 -0.018 0.000 2.186 530 F HA -0.058 4.402 4.527 -0.110 0.000 0.299 530 F C 2.266 178.033 175.800 -0.054 0.000 1.090 530 F CA 1.560 59.554 58.000 -0.011 0.000 1.307 530 F CB -0.246 38.801 39.000 0.078 0.000 1.019 530 F HN 0.222 nan 8.300 nan 0.000 0.489 531 R N -0.531 119.800 120.500 -0.282 0.000 2.092 531 R HA -0.199 4.076 4.340 -0.109 0.000 0.231 531 R C 2.596 178.609 176.300 -0.479 0.000 1.119 531 R CA 1.567 57.236 56.100 -0.717 0.000 0.970 531 R CB -1.150 28.455 30.300 -1.158 0.000 0.864 531 R HN 0.516 nan 8.270 nan 0.000 0.440 532 c N 0.539 118.820 118.600 -0.531 0.000 2.425 532 c HA -0.076 4.428 4.570 -0.109 0.000 0.277 532 c C 2.472 176.265 174.090 -0.495 0.000 1.280 532 c CA 0.804 56.607 56.329 -0.877 0.000 1.744 532 c CB -1.030 40.971 42.510 -0.849 0.000 1.989 532 c HN 0.652 nan 8.230 nan 0.000 0.491 533 L N 2.033 123.034 121.223 -0.371 0.000 2.068 533 L HA 0.235 4.509 4.340 -0.109 0.000 0.204 533 L C 2.710 179.454 176.870 -0.211 0.000 1.076 533 L CA 2.437 57.118 54.840 -0.264 0.000 0.753 533 L CB -1.122 40.808 42.059 -0.215 0.000 0.910 533 L HN 0.293 nan 8.230 nan 0.000 0.439 534 A N -0.479 122.169 122.820 -0.286 0.000 1.948 534 A HA -0.244 4.011 4.320 -0.109 0.000 0.220 534 A C 1.993 179.557 177.584 -0.033 0.000 1.177 534 A CA 2.054 54.033 52.037 -0.096 0.000 0.636 534 A CB -0.726 18.262 19.000 -0.021 0.000 0.815 534 A HN 0.682 nan 8.150 nan 0.000 0.449 535 E N -0.296 119.852 120.200 -0.087 0.000 2.445 535 E HA 0.051 4.336 4.350 -0.109 0.000 0.189 535 E C -0.605 175.952 176.600 -0.073 0.000 1.069 535 E CA 0.170 56.545 56.400 -0.041 0.000 0.871 535 E CB -0.003 29.685 29.700 -0.021 0.000 0.991 535 E HN 0.462 nan 8.360 nan 0.000 0.481 536 D N -0.045 120.292 120.400 -0.105 0.000 2.837 536 D HA -0.167 4.407 4.640 -0.109 0.000 0.230 536 D C 0.922 177.155 176.300 -0.112 0.000 1.152 536 D CA 0.397 54.336 54.000 -0.102 0.000 0.736 536 D CB -1.322 39.436 40.800 -0.070 0.000 1.084 536 D HN 0.164 nan 8.370 nan 0.000 0.429 537 V N -0.709 119.103 119.914 -0.170 0.000 2.535 537 V HA 0.075 4.129 4.120 -0.109 0.000 0.246 537 V C 1.731 177.726 176.094 -0.165 0.000 1.045 537 V CA 1.871 64.069 62.300 -0.171 0.000 1.058 537 V CB 0.332 31.977 31.823 -0.297 0.000 0.689 537 V HN 0.378 nan 8.190 nan 0.000 0.461 538 G N -1.432 107.243 108.800 -0.207 0.000 2.568 538 G HA2 0.398 4.292 3.960 -0.109 0.000 0.313 538 G HA3 0.398 4.292 3.960 -0.109 0.000 0.313 538 G C -0.306 174.499 174.900 -0.158 0.000 1.227 538 G CA -0.198 44.793 45.100 -0.182 0.000 0.979 538 G HN 0.084 nan 8.290 nan 0.000 0.486 539 D N -1.216 119.098 120.400 -0.142 0.000 2.301 539 D HA 0.049 4.624 4.640 -0.109 0.000 0.206 539 D C 0.495 176.711 176.300 -0.140 0.000 0.979 539 D CA 0.807 54.740 54.000 -0.110 0.000 0.874 539 D CB 1.310 42.071 40.800 -0.064 0.000 0.968 539 D HN 0.130 nan 8.370 nan 0.000 0.510 540 V N -0.111 119.659 119.914 -0.242 0.000 2.971 540 V HA 0.682 4.736 4.120 -0.109 0.000 0.309 540 V C -1.778 173.999 176.094 -0.528 0.000 1.130 540 V CA -0.756 61.331 62.300 -0.355 0.000 0.964 540 V CB 2.094 33.665 31.823 -0.421 0.000 1.029 540 V HN 0.044 nan 8.190 nan 0.000 0.427 541 A N 5.247 127.773 122.820 -0.490 0.000 2.355 541 A HA 0.891 5.146 4.320 -0.109 0.000 0.317 541 A C -1.443 175.859 177.584 -0.469 0.000 1.094 541 A CA -0.382 51.410 52.037 -0.408 0.000 0.764 541 A CB 1.154 20.092 19.000 -0.104 0.000 1.230 541 A HN 0.740 nan 8.150 nan 0.000 0.448 542 F N 2.682 122.605 119.950 -0.045 0.000 2.308 542 F HA 0.502 4.963 4.527 -0.109 0.000 0.370 542 F C 0.675 176.559 175.800 0.140 0.000 1.100 542 F CA -0.256 57.779 58.000 0.059 0.000 1.108 542 F CB 1.409 40.431 39.000 0.037 0.000 1.293 542 F HN 0.564 nan 8.300 nan 0.000 0.478 543 V N 0.068 120.167 119.914 0.309 0.000 3.329 543 V HA 0.684 4.738 4.120 -0.109 0.000 0.308 543 V C -0.893 175.369 176.094 0.280 0.000 1.375 543 V CA -1.294 61.209 62.300 0.338 0.000 1.015 543 V CB 1.856 33.836 31.823 0.262 0.000 1.155 543 V HN 0.461 nan 8.190 nan 0.000 0.479 544 K N -0.340 120.141 120.400 0.134 0.000 2.238 544 K HA 0.515 4.769 4.320 -0.109 0.000 0.239 544 K C 0.601 177.181 176.600 -0.034 0.000 0.987 544 K CA -0.057 56.257 56.287 0.045 0.000 0.857 544 K CB 1.719 34.130 32.500 -0.148 0.000 1.154 544 K HN 0.641 nan 8.250 nan 0.000 0.439 545 N N 1.184 119.890 118.700 0.010 0.000 2.061 545 N HA -0.256 4.418 4.740 -0.109 0.000 0.193 545 N C 0.551 176.077 175.510 0.027 0.000 1.030 545 N CA 2.528 55.601 53.050 0.039 0.000 0.856 545 N CB -0.261 38.243 38.487 0.029 0.000 1.023 545 N HN 0.731 nan 8.380 nan 0.000 0.424 546 D N -1.349 118.985 120.400 -0.110 0.000 2.149 546 D HA -0.125 4.450 4.640 -0.109 0.000 0.198 546 D C 1.684 177.898 176.300 -0.144 0.000 0.990 546 D CA 1.677 55.592 54.000 -0.141 0.000 0.839 546 D CB -0.486 40.162 40.800 -0.254 0.000 0.948 546 D HN 0.330 nan 8.370 nan 0.000 0.460 547 T N 0.070 114.472 114.554 -0.254 0.000 2.720 547 T HA -0.143 4.141 4.350 -0.109 0.000 0.268 547 T C 2.171 176.543 174.700 -0.547 0.000 1.037 547 T CA 0.854 62.761 62.100 -0.322 0.000 1.144 547 T CB -0.397 68.308 68.868 -0.271 0.000 0.864 547 T HN 0.021 nan 8.240 nan 0.000 0.444 548 V N -0.173 119.399 119.914 -0.570 0.000 2.261 548 V HA -0.173 3.881 4.120 -0.109 0.000 0.246 548 V C 2.168 177.952 176.094 -0.517 0.000 1.047 548 V CA 1.500 63.303 62.300 -0.830 0.000 1.015 548 V CB -0.835 30.672 31.823 -0.526 0.000 0.642 548 V HN 0.564 nan 8.190 nan 0.000 0.446 549 W N 0.483 121.591 121.300 -0.320 0.000 2.358 549 W HA -0.094 4.499 4.660 -0.110 0.000 0.303 549 W C 2.505 178.912 176.519 -0.187 0.000 1.208 549 W CA 1.319 58.543 57.345 -0.202 0.000 1.274 549 W CB -0.493 28.875 29.460 -0.153 0.000 1.138 549 W HN 0.243 nan 8.180 nan 0.000 0.515 550 E N -0.462 119.743 120.200 0.008 0.000 2.338 550 E HA -0.105 4.179 4.350 -0.109 0.000 0.197 550 E C 0.943 177.494 176.600 -0.081 0.000 1.007 550 E CA 0.645 57.022 56.400 -0.039 0.000 0.849 550 E CB -0.217 29.446 29.700 -0.062 0.000 0.774 550 E HN 0.291 nan 8.360 nan 0.000 0.506 551 N N 0.627 119.238 118.700 -0.148 0.000 2.282 551 N HA 0.036 4.710 4.740 -0.109 0.000 0.240 551 N C -0.523 174.944 175.510 -0.073 0.000 1.182 551 N CA 0.269 53.249 53.050 -0.116 0.000 0.874 551 N CB 1.295 39.785 38.487 0.005 0.000 1.126 551 N HN 0.069 nan 8.380 nan 0.000 0.516 552 T N -2.842 111.657 114.554 -0.091 0.000 2.865 552 T HA 0.362 4.646 4.350 -0.109 0.000 0.294 552 T C 0.013 174.683 174.700 -0.051 0.000 1.119 552 T CA -0.595 61.477 62.100 -0.046 0.000 1.007 552 T CB 1.625 70.445 68.868 -0.079 0.000 1.225 552 T HN -0.048 nan 8.240 nan 0.000 0.515 553 N N 0.276 118.959 118.700 -0.028 0.000 2.725 553 N HA -0.117 4.558 4.740 -0.109 0.000 0.251 553 N C 1.028 176.524 175.510 -0.023 0.000 1.031 553 N CA 1.813 54.848 53.050 -0.025 0.000 0.720 553 N CB -1.534 36.933 38.487 -0.034 0.000 0.930 553 N HN 1.738 nan 8.380 nan 0.000 0.543 554 G N -1.319 107.460 108.800 -0.035 0.000 2.153 554 G HA2 -0.367 3.528 3.960 -0.109 0.000 0.252 554 G HA3 -0.367 3.528 3.960 -0.109 0.000 0.252 554 G C 0.767 175.642 174.900 -0.042 0.000 0.994 554 G CA 0.524 45.600 45.100 -0.039 0.000 0.698 554 G HN 0.465 nan 8.290 nan 0.000 0.521 555 E N -0.091 120.082 120.200 -0.046 0.000 2.285 555 E HA 0.030 4.314 4.350 -0.109 0.000 0.194 555 E C 2.362 178.927 176.600 -0.060 0.000 0.997 555 E CA 1.137 57.513 56.400 -0.039 0.000 0.845 555 E CB 0.114 29.799 29.700 -0.024 0.000 0.782 555 E HN 0.540 nan 8.360 nan 0.000 0.491 556 S N -0.544 115.096 115.700 -0.100 0.000 2.506 556 S HA -0.068 4.337 4.470 -0.109 0.000 0.230 556 S C 1.372 175.900 174.600 -0.120 0.000 1.066 556 S CA 1.892 60.015 58.200 -0.129 0.000 0.940 556 S CB 0.034 63.090 63.200 -0.240 0.000 0.818 556 S HN 0.325 nan 8.310 nan 0.000 0.518 557 T N -0.989 113.488 114.554 -0.127 0.000 7.679 557 T HA -0.225 4.060 4.350 -0.109 0.000 0.300 557 T C 0.229 174.858 174.700 -0.118 0.000 2.098 557 T CA 1.265 63.308 62.100 -0.095 0.000 3.313 557 T CB -2.717 66.118 68.868 -0.054 0.000 1.898 557 T HN 1.291 nan 8.240 nan 0.000 1.144 558 A N 2.387 125.087 122.820 -0.200 0.000 2.477 558 A HA 0.472 4.726 4.320 -0.109 0.000 0.246 558 A C 1.587 179.024 177.584 -0.245 0.000 1.078 558 A CA 0.388 52.291 52.037 -0.224 0.000 0.770 558 A CB 0.211 18.983 19.000 -0.379 0.000 1.011 558 A HN 0.648 nan 8.150 nan 0.000 0.494 559 D N 2.736 123.099 120.400 -0.062 0.000 2.157 559 D HA -0.278 4.297 4.640 -0.109 0.000 0.191 559 D C 1.484 177.813 176.300 0.048 0.000 1.004 559 D CA 2.139 56.152 54.000 0.021 0.000 0.854 559 D CB -0.526 40.340 40.800 0.110 0.000 0.936 559 D HN 0.933 nan 8.370 nan 0.000 0.446 560 W N 1.137 122.471 121.300 0.056 0.000 2.584 560 W HA 0.484 5.079 4.660 -0.109 0.000 0.264 560 W C 1.474 178.034 176.519 0.069 0.000 1.264 560 W CA 0.502 57.882 57.345 0.060 0.000 1.306 560 W CB -0.377 29.125 29.460 0.071 0.000 1.110 560 W HN 0.059 nan 8.180 nan 0.000 0.606 561 A N 0.977 123.373 122.820 -0.707 0.000 2.343 561 A HA 0.112 4.367 4.320 -0.109 0.000 0.223 561 A C 2.002 179.425 177.584 -0.269 0.000 1.214 561 A CA -0.095 51.569 52.037 -0.623 0.000 0.900 561 A CB -0.192 18.104 19.000 -1.172 0.000 0.942 561 A HN 0.136 nan 8.150 nan 0.000 0.507 562 K N 0.674 120.957 120.400 -0.196 0.000 2.074 562 K HA -0.122 4.132 4.320 -0.109 0.000 0.209 562 K C 0.410 176.981 176.600 -0.048 0.000 1.048 562 K CA 1.406 57.631 56.287 -0.103 0.000 0.926 562 K CB -0.135 32.325 32.500 -0.066 0.000 0.713 562 K HN 0.346 nan 8.250 nan 0.000 0.444 563 N N 0.777 119.466 118.700 -0.018 0.000 2.276 563 N HA 0.104 4.779 4.740 -0.109 0.000 0.212 563 N C -0.303 175.228 175.510 0.036 0.000 1.127 563 N CA 0.151 53.205 53.050 0.007 0.000 0.834 563 N CB 0.380 38.875 38.487 0.013 0.000 1.014 563 N HN 0.108 nan 8.380 nan 0.000 0.491 564 L N 0.975 122.233 121.223 0.059 0.000 2.331 564 L HA 0.262 4.537 4.340 -0.109 0.000 0.278 564 L C 0.661 177.617 176.870 0.143 0.000 1.106 564 L CA -0.078 54.859 54.840 0.161 0.000 0.824 564 L CB 0.800 43.011 42.059 0.254 0.000 1.142 564 L HN -0.242 nan 8.230 nan 0.000 0.443 565 K N 3.299 123.801 120.400 0.170 0.000 2.324 565 K HA 0.332 4.587 4.320 -0.109 0.000 0.253 565 K C 0.675 177.390 176.600 0.191 0.000 0.932 565 K CA -0.582 55.766 56.287 0.101 0.000 0.799 565 K CB 1.853 34.371 32.500 0.029 0.000 1.154 565 K HN 0.479 nan 8.250 nan 0.000 0.425 566 R N 1.123 121.664 120.500 0.067 0.000 2.159 566 R HA -0.115 4.160 4.340 -0.109 0.000 0.237 566 R C 1.184 177.531 176.300 0.078 0.000 1.131 566 R CA 0.995 57.109 56.100 0.024 0.000 0.982 566 R CB 0.208 30.318 30.300 -0.318 0.000 0.868 566 R HN 0.543 nan 8.270 nan 0.000 0.453 567 E N 0.852 121.062 120.200 0.017 0.000 2.338 567 E HA -0.128 4.157 4.350 -0.109 0.000 0.197 567 E C 0.543 177.127 176.600 -0.027 0.000 1.007 567 E CA 0.874 57.270 56.400 -0.005 0.000 0.849 567 E CB 0.011 29.697 29.700 -0.022 0.000 0.774 567 E HN 0.266 nan 8.360 nan 0.000 0.506 568 D N -0.713 119.645 120.400 -0.071 0.000 2.328 568 D HA 0.017 4.592 4.640 -0.109 0.000 0.226 568 D C -0.263 175.727 176.300 -0.517 0.000 1.066 568 D CA 0.253 54.078 54.000 -0.292 0.000 0.861 568 D CB -0.071 40.486 40.800 -0.404 0.000 0.912 568 D HN 0.043 nan 8.370 nan 0.000 0.521 569 F N 0.171 120.115 119.950 -0.010 0.000 2.561 569 F HA 0.495 4.957 4.527 -0.108 0.000 0.321 569 F C 0.699 176.502 175.800 0.005 0.000 1.065 569 F CA -0.930 57.078 58.000 0.013 0.000 0.934 569 F CB 1.749 40.784 39.000 0.058 0.000 1.215 569 F HN -0.506 nan 8.300 nan 0.000 0.471 570 R N 1.753 122.384 120.500 0.218 0.000 2.725 570 R HA 0.589 4.864 4.340 -0.109 0.000 0.277 570 R C -1.532 174.855 176.300 0.144 0.000 0.987 570 R CA -0.920 55.262 56.100 0.135 0.000 0.901 570 R CB 2.443 32.792 30.300 0.083 0.000 1.207 570 R HN 0.616 nan 8.270 nan 0.000 0.463 571 L N 2.993 124.289 121.223 0.121 0.000 2.325 571 L HA 0.530 4.805 4.340 -0.109 0.000 0.279 571 L C 0.030 176.974 176.870 0.123 0.000 1.054 571 L CA -0.836 54.078 54.840 0.125 0.000 0.804 571 L CB 1.043 43.173 42.059 0.117 0.000 1.200 571 L HN 0.276 nan 8.230 nan 0.000 0.436 572 L N 2.439 123.756 121.223 0.156 0.000 2.264 572 L HA 0.379 4.654 4.340 -0.109 0.000 0.289 572 L C -0.438 176.513 176.870 0.135 0.000 1.044 572 L CA -0.493 54.463 54.840 0.193 0.000 0.807 572 L CB 1.237 43.489 42.059 0.322 0.000 1.192 572 L HN 0.682 nan 8.230 nan 0.000 0.425 573 c N 3.036 121.679 118.600 0.073 0.000 2.351 573 c HA 0.285 4.790 4.570 -0.109 0.000 0.359 573 c C 1.946 175.962 174.090 -0.124 0.000 1.193 573 c CA -0.835 55.468 56.329 -0.044 0.000 2.270 573 c CB 1.140 43.626 42.510 -0.041 0.000 2.369 573 c HN 0.808 nan 8.230 nan 0.000 0.553 574 L N 1.393 122.437 121.223 -0.299 0.000 2.456 574 L HA -0.087 4.187 4.340 -0.109 0.000 0.224 574 L C 1.614 178.363 176.870 -0.202 0.000 1.148 574 L CA 1.225 55.790 54.840 -0.459 0.000 0.825 574 L CB -0.482 41.285 42.059 -0.486 0.000 0.937 574 L HN 0.823 nan 8.230 nan 0.000 0.450 575 D N -0.796 119.544 120.400 -0.099 0.000 2.336 575 D HA 0.077 4.652 4.640 -0.109 0.000 0.228 575 D C 1.387 177.706 176.300 0.032 0.000 1.120 575 D CA 0.538 54.520 54.000 -0.030 0.000 0.839 575 D CB 0.155 40.934 40.800 -0.035 0.000 0.932 575 D HN 0.184 nan 8.370 nan 0.000 0.509 576 G N -0.799 108.051 108.800 0.082 0.000 2.179 576 G HA2 -0.273 3.621 3.960 -0.109 0.000 0.260 576 G HA3 -0.273 3.621 3.960 -0.109 0.000 0.260 576 G C 0.481 175.442 174.900 0.101 0.000 0.977 576 G CA 0.483 45.662 45.100 0.132 0.000 0.641 576 G HN 0.500 nan 8.290 nan 0.000 0.533 577 T N 0.226 114.822 114.554 0.070 0.000 2.902 577 T HA 0.673 4.957 4.350 -0.109 0.000 0.280 577 T C 0.467 175.210 174.700 0.072 0.000 0.992 577 T CA -0.169 61.965 62.100 0.057 0.000 1.015 577 T CB 0.980 69.866 68.868 0.030 0.000 1.044 577 T HN 0.379 nan 8.240 nan 0.000 0.520 578 R N 1.176 121.714 120.500 0.062 0.000 2.534 578 R HA 0.580 4.855 4.340 -0.109 0.000 0.301 578 R C -0.632 175.701 176.300 0.056 0.000 0.961 578 R CA -0.730 55.411 56.100 0.068 0.000 0.871 578 R CB 1.710 32.048 30.300 0.064 0.000 1.170 578 R HN 0.464 nan 8.270 nan 0.000 0.446 579 K N 2.346 122.784 120.400 0.063 0.000 2.480 579 K HA 0.481 4.736 4.320 -0.109 0.000 0.258 579 K C -2.727 173.914 176.600 0.068 0.000 0.990 579 K CA -2.214 54.108 56.287 0.058 0.000 0.857 579 K CB 2.361 34.893 32.500 0.054 0.000 1.384 579 K HN 0.232 nan 8.250 nan 0.000 0.446 580 P HA -0.067 nan 4.420 nan 0.000 0.272 580 P C 0.838 178.188 177.300 0.082 0.000 1.230 580 P CA -0.374 62.763 63.100 0.061 0.000 0.788 580 P CB 0.527 32.256 31.700 0.049 0.000 0.949 581 V N -0.324 119.624 119.914 0.057 0.000 3.026 581 V HA -0.172 3.882 4.120 -0.109 0.000 0.265 581 V C 1.446 177.689 176.094 0.249 0.000 1.121 581 V CA 2.263 64.612 62.300 0.082 0.000 1.142 581 V CB -2.155 29.597 31.823 -0.118 0.000 0.730 581 V HN 0.644 nan 8.190 nan 0.000 0.503 582 T N -2.247 112.443 114.554 0.226 0.000 3.055 582 T HA 0.040 4.324 4.350 -0.109 0.000 0.265 582 T C 1.135 175.967 174.700 0.220 0.000 1.111 582 T CA 1.093 63.403 62.100 0.350 0.000 1.118 582 T CB -0.268 68.747 68.868 0.245 0.000 0.909 582 T HN 0.505 nan 8.240 nan 0.000 0.501 583 E N 0.592 120.888 120.200 0.160 0.000 2.405 583 E HA 0.617 4.901 4.350 -0.109 0.000 0.214 583 E C 1.522 178.196 176.600 0.124 0.000 1.101 583 E CA -0.067 56.401 56.400 0.115 0.000 1.254 583 E CB -0.193 29.556 29.700 0.081 0.000 1.240 583 E HN 0.534 nan 8.360 nan 0.000 0.439 584 A N 0.141 123.053 122.820 0.154 0.000 2.019 584 A HA -0.224 4.031 4.320 -0.109 0.000 0.219 584 A C 2.024 179.744 177.584 0.227 0.000 1.164 584 A CA 1.156 53.295 52.037 0.170 0.000 0.644 584 A CB -0.120 18.970 19.000 0.151 0.000 0.805 584 A HN 0.234 nan 8.150 nan 0.000 0.449 585 Q N 0.612 120.499 119.800 0.144 0.000 2.291 585 Q HA -0.089 4.186 4.340 -0.109 0.000 0.206 585 Q C 1.727 177.864 176.000 0.228 0.000 0.976 585 Q CA 1.796 57.691 55.803 0.154 0.000 0.875 585 Q CB -0.279 28.488 28.738 0.050 0.000 0.927 585 Q HN 0.719 nan 8.270 nan 0.000 0.450 586 S N -3.115 112.659 115.700 0.124 0.000 2.650 586 S HA 0.219 4.623 4.470 -0.109 0.000 0.240 586 S C 0.227 174.784 174.600 -0.071 0.000 1.007 586 S CA -0.191 58.016 58.200 0.012 0.000 0.984 586 S CB 0.095 63.300 63.200 0.009 0.000 0.910 586 S HN 0.270 nan 8.310 nan 0.000 0.509 587 c N 4.156 122.738 118.600 -0.030 0.000 3.482 587 c HA 0.518 5.022 4.570 -0.109 0.000 0.208 587 c C -0.489 173.594 174.090 -0.012 0.000 1.306 587 c CA -0.440 55.849 56.329 -0.067 0.000 1.254 587 c CB -1.132 41.386 42.510 0.014 0.000 1.832 587 c HN 0.753 nan 8.230 nan 0.000 0.554 588 H N 0.481 119.536 119.070 -0.024 0.000 2.855 588 H HA 0.483 4.974 4.556 -0.109 0.000 0.363 588 H C 0.124 175.410 175.328 -0.069 0.000 1.185 588 H CA -0.907 55.129 56.048 -0.020 0.000 1.174 588 H CB 0.904 30.657 29.762 -0.015 0.000 1.857 588 H HN 0.279 nan 8.280 nan 0.000 0.565 589 L N -0.177 121.094 121.223 0.079 0.000 2.307 589 L HA 0.389 4.664 4.340 -0.109 0.000 0.211 589 L C 0.823 177.700 176.870 0.011 0.000 1.099 589 L CA 0.926 55.738 54.840 -0.046 0.000 0.816 589 L CB 0.040 42.093 42.059 -0.010 0.000 0.952 589 L HN 0.820 nan 8.230 nan 0.000 0.455 590 A N -0.622 122.286 122.820 0.147 0.000 2.481 590 A HA 0.414 4.668 4.320 -0.109 0.000 0.295 590 A C -1.542 176.021 177.584 -0.035 0.000 0.986 590 A CA -0.358 51.729 52.037 0.084 0.000 0.617 590 A CB 0.780 19.759 19.000 -0.035 0.000 1.364 590 A HN -0.191 nan 8.150 nan 0.000 0.452 591 V N 0.377 120.206 119.914 -0.142 0.000 2.394 591 V HA 0.842 4.897 4.120 -0.109 0.000 0.282 591 V C 0.277 176.145 176.094 -0.376 0.000 1.031 591 V CA 0.348 62.482 62.300 -0.278 0.000 0.881 591 V CB 0.711 32.387 31.823 -0.245 0.000 0.982 591 V HN 2.321 nan 8.190 nan 0.000 0.451 592 A N 8.224 130.694 122.820 -0.582 0.000 2.312 592 A HA 0.940 5.195 4.320 -0.109 0.000 0.328 592 A C -2.624 174.535 177.584 -0.708 0.000 1.158 592 A CA -2.009 49.554 52.037 -0.790 0.000 0.821 592 A CB 1.120 19.471 19.000 -1.082 0.000 1.170 592 A HN 0.816 nan 8.150 nan 0.000 0.490 593 P HA 0.085 nan 4.420 nan 0.000 0.275 593 P C -0.664 176.642 177.300 0.010 0.000 1.227 593 P CA -0.405 62.531 63.100 -0.274 0.000 0.781 593 P CB 0.540 32.064 31.700 -0.294 0.000 0.906 594 N N 1.405 120.219 118.700 0.191 0.000 2.416 594 N HA 0.008 4.683 4.740 -0.109 0.000 0.246 594 N C 0.604 176.492 175.510 0.630 0.000 1.260 594 N CA 0.192 53.525 53.050 0.472 0.000 0.897 594 N CB -0.107 38.578 38.487 0.330 0.000 1.110 594 N HN 0.509 nan 8.380 nan 0.000 0.439 595 H N -0.338 118.991 119.070 0.432 0.000 2.852 595 H HA 0.332 4.827 4.556 -0.101 0.000 0.362 595 H C -0.072 175.444 175.328 0.314 0.000 1.122 595 H CA -0.325 55.941 56.048 0.363 0.000 1.419 595 H CB 0.663 30.605 29.762 0.300 0.000 1.401 595 H HN 0.572 nan 8.280 nan 0.000 0.609 596 A N 2.159 125.192 122.820 0.354 0.000 2.587 596 A HA 0.421 4.676 4.320 -0.109 0.000 0.293 596 A C -0.937 176.755 177.584 0.180 0.000 1.087 596 A CA -0.710 51.449 52.037 0.203 0.000 0.692 596 A CB 1.195 20.148 19.000 -0.078 0.000 1.291 596 A HN 0.431 nan 8.150 nan 0.000 0.407 597 V N 1.474 121.509 119.914 0.202 0.000 2.530 597 V HA 0.471 4.526 4.120 -0.109 0.000 0.282 597 V C 0.404 176.538 176.094 0.067 0.000 1.048 597 V CA 0.057 62.480 62.300 0.205 0.000 0.997 597 V CB 0.846 32.893 31.823 0.373 0.000 0.987 597 V HN 1.156 nan 8.190 nan 0.000 0.477 598 V N 2.366 122.276 119.914 -0.006 0.000 2.960 598 V HA 1.077 5.132 4.120 -0.109 0.000 0.315 598 V C -0.285 175.768 176.094 -0.069 0.000 1.087 598 V CA -0.283 61.996 62.300 -0.034 0.000 0.982 598 V CB 2.036 33.834 31.823 -0.041 0.000 1.039 598 V HN 1.050 nan 8.190 nan 0.000 0.437 599 S N 1.740 117.413 115.700 -0.045 0.000 2.611 599 S HA 0.618 5.023 4.470 -0.109 0.000 0.268 599 S C -0.749 173.833 174.600 -0.030 0.000 1.156 599 S CA -1.151 57.020 58.200 -0.048 0.000 0.817 599 S CB 1.606 64.799 63.200 -0.011 0.000 1.122 599 S HN 1.021 nan 8.310 nan 0.000 0.466 600 R N 1.001 121.483 120.500 -0.029 0.000 2.590 600 R HA 0.263 4.538 4.340 -0.109 0.000 0.274 600 R C 1.856 178.157 176.300 0.002 0.000 1.061 600 R CA 0.613 56.700 56.100 -0.021 0.000 1.081 600 R CB 0.549 30.834 30.300 -0.025 0.000 0.984 600 R HN 0.915 nan 8.270 nan 0.000 0.448 601 S N 1.796 117.500 115.700 0.005 0.000 2.374 601 S HA -0.219 4.185 4.470 -0.109 0.000 0.227 601 S C 1.253 175.869 174.600 0.025 0.000 1.037 601 S CA 1.696 59.908 58.200 0.020 0.000 1.024 601 S CB -0.260 62.953 63.200 0.022 0.000 0.861 601 S HN 0.832 nan 8.310 nan 0.000 0.456 602 D N 0.728 121.138 120.400 0.017 0.000 2.378 602 D HA -0.093 4.482 4.640 -0.109 0.000 0.222 602 D C 1.551 177.870 176.300 0.031 0.000 0.980 602 D CA 0.431 54.442 54.000 0.019 0.000 0.907 602 D CB -0.232 40.571 40.800 0.006 0.000 0.899 602 D HN 0.355 nan 8.370 nan 0.000 0.527 603 R N -0.300 120.225 120.500 0.042 0.000 2.446 603 R HA 0.361 4.635 4.340 -0.109 0.000 0.254 603 R C 1.931 178.295 176.300 0.108 0.000 0.918 603 R CA 0.530 56.678 56.100 0.079 0.000 1.069 603 R CB 0.087 30.428 30.300 0.068 0.000 1.194 603 R HN 0.177 nan 8.270 nan 0.000 0.534 604 A N 1.722 124.588 122.820 0.077 0.000 1.884 604 A HA -0.216 4.039 4.320 -0.109 0.000 0.219 604 A C 2.309 179.950 177.584 0.096 0.000 1.197 604 A CA 2.312 54.395 52.037 0.077 0.000 0.637 604 A CB -0.615 18.421 19.000 0.059 0.000 0.827 604 A HN 0.290 nan 8.150 nan 0.000 0.450 605 A N -1.527 121.353 122.820 0.099 0.000 1.908 605 A HA -0.257 3.998 4.320 -0.109 0.000 0.218 605 A C 2.165 179.832 177.584 0.138 0.000 1.181 605 A CA 1.908 54.008 52.037 0.105 0.000 0.627 605 A CB -1.009 18.047 19.000 0.094 0.000 0.818 605 A HN 0.821 nan 8.150 nan 0.000 0.445 606 H N -0.498 118.611 119.070 0.063 0.000 2.357 606 H HA -0.066 4.423 4.556 -0.112 0.000 0.301 606 H C 1.979 177.366 175.328 0.098 0.000 1.082 606 H CA 1.811 57.903 56.048 0.073 0.000 1.342 606 H CB 0.114 29.912 29.762 0.061 0.000 1.389 606 H HN 0.246 nan 8.280 nan 0.000 0.511 607 V N 1.252 121.180 119.914 0.022 0.000 2.358 607 V HA -0.203 3.851 4.120 -0.109 0.000 0.246 607 V C 2.497 178.635 176.094 0.074 0.000 1.047 607 V CA 2.062 64.375 62.300 0.022 0.000 1.035 607 V CB -0.541 31.351 31.823 0.114 0.000 0.658 607 V HN 0.452 nan 8.190 nan 0.000 0.452 608 E N -0.105 120.149 120.200 0.089 0.000 2.051 608 E HA -0.313 3.972 4.350 -0.109 0.000 0.192 608 E C 2.319 178.972 176.600 0.089 0.000 0.991 608 E CA 1.751 58.214 56.400 0.105 0.000 0.799 608 E CB -0.110 29.645 29.700 0.091 0.000 0.748 608 E HN 0.692 nan 8.360 nan 0.000 0.449 609 Q N 0.252 120.086 119.800 0.056 0.000 2.030 609 Q HA -0.184 4.090 4.340 -0.109 0.000 0.204 609 Q C 2.237 178.276 176.000 0.064 0.000 0.986 609 Q CA 2.189 58.024 55.803 0.052 0.000 0.843 609 Q CB -0.020 28.744 28.738 0.043 0.000 0.904 609 Q HN 0.230 nan 8.270 nan 0.000 0.420 610 V N 0.892 120.811 119.914 0.008 0.000 2.287 610 V HA -0.281 3.773 4.120 -0.109 0.000 0.248 610 V C 2.412 178.606 176.094 0.167 0.000 1.053 610 V CA 1.487 63.823 62.300 0.061 0.000 1.027 610 V CB -0.610 31.180 31.823 -0.054 0.000 0.646 610 V HN 0.332 nan 8.190 nan 0.000 0.447 611 L N -0.720 120.614 121.223 0.185 0.000 2.042 611 L HA -0.172 4.103 4.340 -0.109 0.000 0.210 611 L C 2.266 179.242 176.870 0.175 0.000 1.076 611 L CA 1.784 56.768 54.840 0.240 0.000 0.749 611 L CB -0.864 41.368 42.059 0.289 0.000 0.893 611 L HN 0.242 nan 8.230 nan 0.000 0.432 612 L N -1.703 119.609 121.223 0.149 0.000 2.079 612 L HA -0.267 4.008 4.340 -0.109 0.000 0.210 612 L C 2.609 179.555 176.870 0.127 0.000 1.081 612 L CA 1.323 56.235 54.840 0.119 0.000 0.752 612 L CB -0.651 41.470 42.059 0.103 0.000 0.896 612 L HN 0.386 nan 8.230 nan 0.000 0.433 613 H N -0.497 118.601 119.070 0.048 0.000 2.395 613 H HA -0.098 4.392 4.556 -0.110 0.000 0.299 613 H C 2.301 177.641 175.328 0.020 0.000 1.070 613 H CA 1.216 57.278 56.048 0.023 0.000 1.356 613 H CB 0.199 29.977 29.762 0.027 0.000 1.401 613 H HN 0.150 nan 8.280 nan 0.000 0.524 614 Q N 0.360 120.166 119.800 0.009 0.000 2.124 614 Q HA -0.176 4.098 4.340 -0.109 0.000 0.202 614 Q C 2.302 178.266 176.000 -0.061 0.000 0.977 614 Q CA 1.807 57.641 55.803 0.051 0.000 0.850 614 Q CB -0.266 28.720 28.738 0.415 0.000 0.901 614 Q HN 0.865 nan 8.270 nan 0.000 0.429 615 Q N -0.778 118.983 119.800 -0.065 0.000 2.311 615 Q HA 0.078 4.353 4.340 -0.109 0.000 0.203 615 Q C 1.763 177.672 176.000 -0.152 0.000 0.954 615 Q CA 1.091 56.811 55.803 -0.137 0.000 0.885 615 Q CB -0.159 28.567 28.738 -0.021 0.000 0.963 615 Q HN 0.195 nan 8.270 nan 0.000 0.471 616 A N 1.113 123.844 122.820 -0.148 0.000 2.067 616 A HA -0.000 4.254 4.320 -0.109 0.000 0.219 616 A C 1.966 179.392 177.584 -0.264 0.000 1.158 616 A CA 0.873 52.822 52.037 -0.146 0.000 0.661 616 A CB -0.300 18.654 19.000 -0.077 0.000 0.801 616 A HN 0.417 nan 8.150 nan 0.000 0.452 617 L N -3.085 117.863 121.223 -0.458 0.000 2.221 617 L HA 0.159 4.433 4.340 -0.109 0.000 0.202 617 L C 1.157 177.540 176.870 -0.810 0.000 1.074 617 L CA 0.642 55.035 54.840 -0.744 0.000 0.795 617 L CB -0.043 41.306 42.059 -1.184 0.000 0.960 617 L HN 0.366 nan 8.230 nan 0.000 0.458 618 F N -0.329 119.507 119.950 -0.189 0.000 2.688 618 F HA 0.375 4.836 4.527 -0.109 0.000 0.310 618 F C 1.412 176.926 175.800 -0.476 0.000 1.098 618 F CA -0.788 57.047 58.000 -0.277 0.000 1.228 618 F CB -0.574 38.291 39.000 -0.225 0.000 1.042 618 F HN -0.142 nan 8.300 nan 0.000 0.557 619 G N 0.274 108.903 108.800 -0.285 0.000 2.525 619 G HA2 0.063 3.957 3.960 -0.109 0.000 0.276 619 G HA3 0.063 3.957 3.960 -0.109 0.000 0.276 619 G C 1.172 176.005 174.900 -0.111 0.000 1.388 619 G CA -0.283 44.650 45.100 -0.278 0.000 1.050 619 G HN 0.158 nan 8.290 nan 0.000 0.520 620 K N -0.629 119.812 120.400 0.068 0.000 2.020 620 K HA -0.127 4.128 4.320 -0.109 0.000 0.212 620 K C 1.494 178.083 176.600 -0.017 0.000 1.050 620 K CA 1.877 58.189 56.287 0.041 0.000 0.929 620 K CB -0.229 32.305 32.500 0.057 0.000 0.714 620 K HN 0.528 nan 8.250 nan 0.000 0.443 621 N N 0.131 118.817 118.700 -0.023 0.000 2.321 621 N HA 0.115 4.789 4.740 -0.109 0.000 0.242 621 N C -0.332 175.144 175.510 -0.057 0.000 1.141 621 N CA -0.526 52.503 53.050 -0.035 0.000 0.864 621 N CB 1.053 39.524 38.487 -0.027 0.000 1.100 621 N HN 0.181 nan 8.380 nan 0.000 0.510 622 G N 0.603 109.354 108.800 -0.083 0.000 2.614 622 G HA2 -0.063 3.831 3.960 -0.109 0.000 0.239 622 G HA3 -0.063 3.831 3.960 -0.109 0.000 0.239 622 G C 0.868 175.697 174.900 -0.118 0.000 1.240 622 G CA -0.188 44.834 45.100 -0.130 0.000 0.842 622 G HN 0.089 nan 8.290 nan 0.000 0.584 623 K N 0.347 120.654 120.400 -0.154 0.000 2.211 623 K HA -0.053 4.202 4.320 -0.109 0.000 0.204 623 K C 1.491 178.042 176.600 -0.082 0.000 1.047 623 K CA 1.495 57.712 56.287 -0.116 0.000 0.935 623 K CB 0.170 32.589 32.500 -0.135 0.000 0.728 623 K HN 0.469 nan 8.250 nan 0.000 0.452 624 N N -1.466 117.179 118.700 -0.092 0.000 2.143 624 N HA 0.003 4.678 4.740 -0.109 0.000 0.222 624 N C 0.991 176.581 175.510 0.134 0.000 1.264 624 N CA 0.127 53.205 53.050 0.046 0.000 0.897 624 N CB 0.018 38.586 38.487 0.134 0.000 1.092 624 N HN 0.140 nan 8.380 nan 0.000 0.516 625 c N 2.642 121.276 118.600 0.057 0.000 2.440 625 c HA -0.014 4.491 4.570 -0.109 0.000 0.282 625 c C -0.388 173.691 174.090 -0.018 0.000 1.223 625 c CA 1.511 57.846 56.329 0.010 0.000 1.744 625 c CB -1.089 41.369 42.510 -0.087 0.000 2.061 625 c HN 0.176 nan 8.230 nan 0.000 0.456 626 P HA -0.100 nan 4.420 nan 0.000 0.214 626 P C 1.086 178.388 177.300 0.003 0.000 1.163 626 P CA 2.213 65.301 63.100 -0.021 0.000 0.889 626 P CB -0.248 31.441 31.700 -0.018 0.000 0.790 627 D N -0.883 119.530 120.400 0.022 0.000 2.103 627 D HA -0.090 4.484 4.640 -0.109 0.000 0.199 627 D C 1.729 178.068 176.300 0.064 0.000 0.978 627 D CA 1.312 55.334 54.000 0.037 0.000 0.829 627 D CB -0.116 40.706 40.800 0.036 0.000 0.981 627 D HN 0.318 nan 8.370 nan 0.000 0.464 628 K N -1.436 119.030 120.400 0.110 0.000 2.312 628 K HA 0.163 4.417 4.320 -0.109 0.000 0.206 628 K C 0.113 176.841 176.600 0.215 0.000 1.121 628 K CA -0.056 56.324 56.287 0.155 0.000 0.923 628 K CB 1.341 33.960 32.500 0.198 0.000 1.162 628 K HN -0.005 nan 8.250 nan 0.000 0.478 629 F N 0.700 120.673 119.950 0.038 0.000 2.635 629 F HA 0.309 4.769 4.527 -0.112 0.000 0.314 629 F C -1.868 173.888 175.800 -0.073 0.000 1.119 629 F CA -1.201 56.736 58.000 -0.105 0.000 1.000 629 F CB 1.432 40.208 39.000 -0.373 0.000 1.278 629 F HN -0.065 nan 8.300 nan 0.000 0.446 630 c N 7.180 125.161 118.600 -1.032 0.000 2.301 630 c HA 0.378 4.883 4.570 -0.109 0.000 0.323 630 c C 1.619 174.918 174.090 -1.319 0.000 1.265 630 c CA -0.712 55.105 56.329 -0.853 0.000 1.503 630 c CB 0.571 42.809 42.510 -0.453 0.000 2.195 630 c HN 1.049 nan 8.230 nan 0.000 0.477 631 L N 1.497 121.996 121.223 -1.207 0.000 2.083 631 L HA -0.073 4.202 4.340 -0.109 0.000 0.209 631 L C 1.090 177.468 176.870 -0.819 0.000 1.083 631 L CA 1.867 55.981 54.840 -1.210 0.000 0.752 631 L CB -0.096 41.050 42.059 -1.522 0.000 0.899 631 L HN 0.688 nan 8.230 nan 0.000 0.433 632 F N -0.358 119.355 119.950 -0.395 0.000 2.713 632 F HA 0.245 4.704 4.527 -0.113 0.000 0.294 632 F C 0.260 175.963 175.800 -0.161 0.000 1.152 632 F CA -0.352 57.509 58.000 -0.231 0.000 1.385 632 F CB -0.389 38.474 39.000 -0.228 0.000 0.981 632 F HN -0.195 nan 8.300 nan 0.000 0.514 633 K N 0.107 120.445 120.400 -0.104 0.000 2.371 633 K HA 0.652 4.906 4.320 -0.109 0.000 0.251 633 K C 0.234 176.801 176.600 -0.054 0.000 0.934 633 K CA -0.519 55.723 56.287 -0.076 0.000 0.798 633 K CB 1.902 34.323 32.500 -0.133 0.000 1.204 633 K HN -0.070 nan 8.250 nan 0.000 0.427 634 S N 0.666 116.371 115.700 0.007 0.000 2.663 634 S HA 0.025 4.429 4.470 -0.109 0.000 0.215 634 S C -0.927 173.708 174.600 0.058 0.000 0.758 634 S CA -0.374 57.850 58.200 0.041 0.000 0.967 634 S CB -1.005 62.242 63.200 0.078 0.000 1.586 634 S HN 0.708 nan 8.310 nan 0.000 0.506 635 E N -0.109 120.114 120.200 0.038 0.000 2.197 635 E HA -0.306 3.979 4.350 -0.109 0.000 0.184 635 E C 0.328 176.970 176.600 0.070 0.000 1.439 635 E CA 0.808 57.234 56.400 0.044 0.000 0.688 635 E CB -2.776 26.951 29.700 0.045 0.000 1.090 635 E HN 0.829 nan 8.360 nan 0.000 0.341 636 T N -0.915 113.679 114.554 0.068 0.000 7.578 636 T HA -0.277 4.008 4.350 -0.109 0.000 0.299 636 T C 0.808 175.596 174.700 0.147 0.000 2.097 636 T CA 2.105 64.261 62.100 0.094 0.000 3.248 636 T CB -0.699 68.222 68.868 0.088 0.000 2.014 636 T HN 0.580 nan 8.240 nan 0.000 1.198 637 K N 0.729 121.216 120.400 0.145 0.000 2.444 637 K HA 0.270 4.525 4.320 -0.109 0.000 0.193 637 K C 0.743 177.451 176.600 0.180 0.000 1.024 637 K CA 0.527 56.917 56.287 0.173 0.000 1.077 637 K CB 0.022 32.615 32.500 0.156 0.000 0.833 637 K HN 0.665 nan 8.250 nan 0.000 0.517 638 N N 1.360 120.158 118.700 0.164 0.000 2.688 638 N HA -0.194 4.481 4.740 -0.109 0.000 0.258 638 N C -1.288 174.341 175.510 0.197 0.000 1.016 638 N CA -0.012 53.148 53.050 0.183 0.000 0.747 638 N CB -1.110 37.506 38.487 0.215 0.000 0.895 638 N HN 0.159 nan 8.380 nan 0.000 0.543 639 L N 0.965 122.292 121.223 0.175 0.000 2.290 639 L HA 0.313 4.588 4.340 -0.109 0.000 0.284 639 L C 1.612 178.574 176.870 0.153 0.000 1.078 639 L CA -0.499 54.440 54.840 0.163 0.000 0.815 639 L CB 0.779 42.923 42.059 0.143 0.000 1.162 639 L HN 0.368 nan 8.230 nan 0.000 0.435 640 L N 1.483 122.771 121.223 0.108 0.000 3.417 640 L HA -0.337 3.937 4.340 -0.109 0.000 0.368 640 L C -0.361 176.284 176.870 -0.376 0.000 0.810 640 L CA 1.490 56.291 54.840 -0.064 0.000 3.108 640 L CB -1.033 40.981 42.059 -0.075 0.000 0.687 640 L HN 0.424 nan 8.230 nan 0.000 0.756 641 F N -0.686 119.399 119.950 0.224 0.000 2.613 641 F HA 0.465 4.934 4.527 -0.098 0.000 0.314 641 F C 0.519 176.412 175.800 0.155 0.000 1.075 641 F CA -0.960 57.172 58.000 0.219 0.000 0.945 641 F CB 0.793 39.952 39.000 0.264 0.000 1.310 641 F HN -0.164 nan 8.300 nan 0.000 0.467 642 N N 1.384 120.251 118.700 0.278 0.000 2.518 642 N HA 0.030 4.705 4.740 -0.109 0.000 0.266 642 N C 0.328 175.889 175.510 0.083 0.000 1.196 642 N CA 0.143 53.263 53.050 0.117 0.000 0.947 642 N CB 0.897 39.354 38.487 -0.050 0.000 1.098 642 N HN 0.582 nan 8.380 nan 0.000 0.450 643 D N 0.502 120.940 120.400 0.062 0.000 2.263 643 D HA -0.134 4.441 4.640 -0.109 0.000 0.208 643 D C 1.006 177.293 176.300 -0.022 0.000 0.971 643 D CA 1.010 55.037 54.000 0.045 0.000 0.867 643 D CB -0.052 40.770 40.800 0.038 0.000 0.929 643 D HN 0.605 nan 8.370 nan 0.000 0.492 644 N N 0.097 118.749 118.700 -0.080 0.000 2.370 644 N HA -0.059 4.615 4.740 -0.109 0.000 0.198 644 N C -0.304 175.101 175.510 -0.175 0.000 1.156 644 N CA 0.031 53.008 53.050 -0.121 0.000 0.839 644 N CB -0.485 37.913 38.487 -0.147 0.000 0.989 644 N HN -0.238 nan 8.380 nan 0.000 0.468 645 T N 0.638 115.050 114.554 -0.237 0.000 2.834 645 T HA 0.014 4.299 4.350 -0.109 0.000 0.298 645 T C 0.900 175.295 174.700 -0.509 0.000 0.966 645 T CA -0.255 61.580 62.100 -0.442 0.000 1.141 645 T CB 1.769 70.195 68.868 -0.736 0.000 0.905 645 T HN 0.300 nan 8.240 nan 0.000 0.535 646 E N 1.079 121.053 120.200 -0.377 0.000 2.102 646 E HA 0.043 4.328 4.350 -0.109 0.000 0.190 646 E C 0.745 177.187 176.600 -0.264 0.000 0.971 646 E CA 0.456 56.713 56.400 -0.238 0.000 0.821 646 E CB 0.339 29.954 29.700 -0.142 0.000 0.777 646 E HN 0.868 nan 8.360 nan 0.000 0.460 647 c N -1.983 116.395 118.600 -0.369 0.000 3.259 647 c HA 0.548 5.052 4.570 -0.109 0.000 0.344 647 c C -1.294 172.646 174.090 -0.250 0.000 1.401 647 c CA -1.379 54.807 56.329 -0.237 0.000 1.219 647 c CB 0.166 42.641 42.510 -0.058 0.000 1.521 647 c HN 0.112 nan 8.230 nan 0.000 0.455 648 L N 2.258 123.433 121.223 -0.080 0.000 2.282 648 L HA 0.696 4.970 4.340 -0.109 0.000 0.288 648 L C 0.641 177.530 176.870 0.031 0.000 1.033 648 L CA -0.094 54.743 54.840 -0.004 0.000 0.807 648 L CB 1.362 43.472 42.059 0.085 0.000 1.209 648 L HN 1.047 nan 8.230 nan 0.000 0.423 649 A N 4.144 126.989 122.820 0.041 0.000 2.320 649 A HA 0.601 4.855 4.320 -0.109 0.000 0.334 649 A C -0.401 177.222 177.584 0.066 0.000 1.147 649 A CA -0.762 51.301 52.037 0.044 0.000 0.820 649 A CB 0.914 19.933 19.000 0.032 0.000 1.218 649 A HN 0.691 nan 8.150 nan 0.000 0.482 650 K N 0.812 121.244 120.400 0.055 0.000 2.258 650 K HA 0.266 4.520 4.320 -0.109 0.000 0.264 650 K C 0.418 177.059 176.600 0.070 0.000 1.007 650 K CA -0.216 56.107 56.287 0.060 0.000 0.941 650 K CB 0.593 33.121 32.500 0.047 0.000 0.966 650 K HN 0.616 nan 8.250 nan 0.000 0.480 651 L N 0.950 122.220 121.223 0.078 0.000 2.168 651 L HA 0.089 4.364 4.340 -0.109 0.000 0.203 651 L C 0.775 177.699 176.870 0.089 0.000 1.078 651 L CA 0.531 55.435 54.840 0.106 0.000 0.780 651 L CB -0.343 41.787 42.059 0.118 0.000 0.939 651 L HN 1.016 nan 8.230 nan 0.000 0.451 652 G N -0.188 108.652 108.800 0.068 0.000 3.391 652 G HA2 0.086 3.980 3.960 -0.109 0.000 0.675 652 G HA3 0.086 3.980 3.960 -0.109 0.000 0.675 652 G C 0.629 175.566 174.900 0.061 0.000 0.899 652 G CA -0.017 45.115 45.100 0.054 0.000 0.755 652 G HN 0.768 nan 8.290 nan 0.000 0.475 653 G N 2.142 110.973 108.800 0.051 0.000 2.144 653 G HA2 -0.094 3.800 3.960 -0.109 0.000 0.218 653 G HA3 -0.094 3.800 3.960 -0.109 0.000 0.218 653 G C 0.650 175.585 174.900 0.058 0.000 0.988 653 G CA 0.517 45.648 45.100 0.051 0.000 0.659 653 G HN 2.027 nan 8.290 nan 0.000 0.522 654 R N -0.233 120.303 120.500 0.060 0.000 2.629 654 R HA -0.166 4.109 4.340 -0.109 0.000 0.225 654 R C -1.659 174.682 176.300 0.069 0.000 0.777 654 R CA 0.892 57.029 56.100 0.062 0.000 0.528 654 R CB -1.221 29.109 30.300 0.050 0.000 1.182 654 R HN 0.572 nan 8.270 nan 0.000 0.520 655 P HA -0.007 nan 4.420 nan 0.000 0.272 655 P C 0.380 177.744 177.300 0.106 0.000 1.223 655 P CA -0.055 63.108 63.100 0.106 0.000 0.784 655 P CB 0.833 32.633 31.700 0.167 0.000 0.923 656 T N -0.458 114.143 114.554 0.079 0.000 2.770 656 T HA 0.100 4.385 4.350 -0.109 0.000 0.281 656 T C 1.362 176.136 174.700 0.124 0.000 0.981 656 T CA -0.168 61.979 62.100 0.079 0.000 0.955 656 T CB -0.091 68.776 68.868 -0.003 0.000 1.060 656 T HN 0.532 nan 8.240 nan 0.000 0.531 657 Y N -0.299 120.058 120.300 0.096 0.000 2.293 657 Y HA 0.101 4.596 4.550 -0.091 0.000 0.291 657 Y C 2.160 178.172 175.900 0.186 0.000 1.137 657 Y CA 1.208 59.395 58.100 0.145 0.000 1.202 657 Y CB -0.771 37.739 38.460 0.085 0.000 0.990 657 Y HN 0.710 nan 8.280 nan 0.000 0.537 658 E N 0.771 120.566 120.200 -0.674 0.000 2.107 658 E HA -0.156 4.128 4.350 -0.109 0.000 0.191 658 E C 1.918 178.454 176.600 -0.105 0.000 0.982 658 E CA 1.336 57.465 56.400 -0.452 0.000 0.809 658 E CB -0.112 29.270 29.700 -0.531 0.000 0.756 658 E HN 0.715 nan 8.360 nan 0.000 0.459 659 E N 0.070 120.241 120.200 -0.049 0.000 2.152 659 E HA -0.181 4.104 4.350 -0.109 0.000 0.192 659 E C 1.792 178.438 176.600 0.077 0.000 0.983 659 E CA 0.678 57.090 56.400 0.018 0.000 0.818 659 E CB -0.099 29.622 29.700 0.034 0.000 0.758 659 E HN 0.260 nan 8.360 nan 0.000 0.467 660 Y N 1.297 121.626 120.300 0.047 0.000 2.200 660 Y HA -0.141 4.345 4.550 -0.107 0.000 0.290 660 Y C 1.847 177.818 175.900 0.118 0.000 1.137 660 Y CA 1.309 59.464 58.100 0.092 0.000 1.163 660 Y CB -0.047 38.492 38.460 0.132 0.000 0.988 660 Y HN -0.068 nan 8.280 nan 0.000 0.518 661 L N -0.353 120.949 121.223 0.131 0.000 2.156 661 L HA 0.138 4.413 4.340 -0.109 0.000 0.208 661 L C 1.037 177.958 176.870 0.084 0.000 1.095 661 L CA 0.651 55.583 54.840 0.153 0.000 0.770 661 L CB -1.025 41.260 42.059 0.377 0.000 0.914 661 L HN 0.432 nan 8.230 nan 0.000 0.439 662 G N -0.793 108.032 108.800 0.042 0.000 2.785 662 G HA2 -0.200 3.695 3.960 -0.109 0.000 0.686 662 G HA3 -0.200 3.695 3.960 -0.109 0.000 0.686 662 G C 0.306 175.234 174.900 0.046 0.000 1.155 662 G CA -0.269 44.843 45.100 0.021 0.000 0.760 662 G HN -0.011 nan 8.290 nan 0.000 0.624 663 T N 1.235 115.800 114.554 0.017 0.000 2.803 663 T HA -0.092 4.193 4.350 -0.109 0.000 0.269 663 T C 2.151 176.867 174.700 0.026 0.000 1.052 663 T CA 1.926 64.034 62.100 0.014 0.000 1.136 663 T CB -0.131 68.738 68.868 0.001 0.000 0.864 663 T HN 0.587 nan 8.240 nan 0.000 0.467 664 E N 0.393 120.614 120.200 0.035 0.000 2.023 664 E HA -0.140 4.145 4.350 -0.109 0.000 0.196 664 E C 1.970 178.623 176.600 0.089 0.000 1.003 664 E CA 1.330 57.756 56.400 0.043 0.000 0.809 664 E CB -0.432 29.286 29.700 0.031 0.000 0.755 664 E HN 0.550 nan 8.360 nan 0.000 0.449 665 Y N 1.460 121.735 120.300 -0.041 0.000 2.200 665 Y HA -0.161 4.322 4.550 -0.112 0.000 0.290 665 Y C 2.322 178.198 175.900 -0.039 0.000 1.137 665 Y CA 0.655 58.727 58.100 -0.046 0.000 1.163 665 Y CB -0.492 37.942 38.460 -0.045 0.000 0.988 665 Y HN -0.205 nan 8.280 nan 0.000 0.518 666 V N 0.165 120.042 119.914 -0.061 0.000 2.287 666 V HA -0.366 3.689 4.120 -0.109 0.000 0.248 666 V C 2.554 178.577 176.094 -0.117 0.000 1.053 666 V CA 2.761 65.004 62.300 -0.095 0.000 1.027 666 V CB -1.410 30.447 31.823 0.058 0.000 0.646 666 V HN 0.672 nan 8.190 nan 0.000 0.447 667 T N -1.639 112.881 114.554 -0.057 0.000 2.951 667 T HA -0.030 4.254 4.350 -0.109 0.000 0.268 667 T C 1.863 176.511 174.700 -0.087 0.000 1.073 667 T CA 1.242 63.314 62.100 -0.046 0.000 1.134 667 T CB -0.304 68.555 68.868 -0.016 0.000 0.884 667 T HN 0.455 nan 8.240 nan 0.000 0.479 668 A N 1.796 124.551 122.820 -0.109 0.000 1.873 668 A HA 0.140 4.394 4.320 -0.109 0.000 0.215 668 A C 2.362 179.829 177.584 -0.196 0.000 1.186 668 A CA 1.327 53.300 52.037 -0.107 0.000 0.616 668 A CB -0.775 18.209 19.000 -0.027 0.000 0.823 668 A HN 0.585 nan 8.150 nan 0.000 0.442 669 I N -0.274 120.067 120.570 -0.382 0.000 2.252 669 I HA -0.245 3.859 4.170 -0.109 0.000 0.245 669 I C 2.983 178.888 176.117 -0.352 0.000 1.102 669 I CA 0.951 61.950 61.300 -0.502 0.000 1.385 669 I CB -0.427 36.962 38.000 -1.018 0.000 1.064 669 I HN 0.351 nan 8.210 nan 0.000 0.414 670 A N 1.171 123.833 122.820 -0.264 0.000 1.883 670 A HA -0.238 4.017 4.320 -0.109 0.000 0.217 670 A C 2.124 179.685 177.584 -0.038 0.000 1.186 670 A CA 2.011 54.007 52.037 -0.068 0.000 0.624 670 A CB -0.758 18.253 19.000 0.018 0.000 0.822 670 A HN 0.429 nan 8.150 nan 0.000 0.444 671 N N -0.464 118.204 118.700 -0.053 0.000 2.166 671 N HA -0.130 4.544 4.740 -0.109 0.000 0.186 671 N C 1.634 177.132 175.510 -0.021 0.000 1.019 671 N CA 1.540 54.574 53.050 -0.027 0.000 0.856 671 N CB -0.385 38.083 38.487 -0.032 0.000 0.993 671 N HN 0.426 nan 8.380 nan 0.000 0.426 672 L N 1.965 123.157 121.223 -0.052 0.000 2.109 672 L HA -0.024 4.251 4.340 -0.109 0.000 0.207 672 L C 1.887 178.775 176.870 0.029 0.000 1.086 672 L CA 1.603 56.424 54.840 -0.032 0.000 0.760 672 L CB -0.344 41.657 42.059 -0.097 0.000 0.910 672 L HN -0.128 nan 8.230 nan 0.000 0.437 673 K N 0.637 121.041 120.400 0.007 0.000 2.209 673 K HA -0.207 4.048 4.320 -0.109 0.000 0.204 673 K C 1.969 178.618 176.600 0.081 0.000 1.048 673 K CA 1.522 57.844 56.287 0.057 0.000 0.940 673 K CB -0.329 32.203 32.500 0.053 0.000 0.729 673 K HN 0.598 nan 8.250 nan 0.000 0.451 674 K N 0.158 120.595 120.400 0.060 0.000 2.211 674 K HA -0.111 4.144 4.320 -0.109 0.000 0.204 674 K C 2.059 178.703 176.600 0.073 0.000 1.047 674 K CA 1.534 57.856 56.287 0.059 0.000 0.935 674 K CB -0.346 32.178 32.500 0.040 0.000 0.728 674 K HN -0.038 nan 8.250 nan 0.000 0.452 675 c N 1.143 119.806 118.600 0.106 0.000 2.466 675 c HA 0.085 4.590 4.570 -0.109 0.000 0.278 675 c C 1.443 175.624 174.090 0.152 0.000 1.288 675 c CA 0.207 56.617 56.329 0.135 0.000 1.722 675 c CB -0.523 42.130 42.510 0.239 0.000 2.017 675 c HN 0.509 nan 8.230 nan 0.000 0.488 682 E N 1.806 121.986 120.200 -0.033 0.000 2.311 682 E HA -0.036 4.248 4.350 -0.109 0.000 0.271 682 E C -0.475 176.111 176.600 -0.024 0.000 1.083 682 E CA 0.884 57.263 56.400 -0.035 0.000 0.780 682 E CB -1.148 28.532 29.700 -0.034 0.000 1.296 682 E HN 1.233 nan 8.360 nan 0.000 0.404 683 A N -0.691 122.113 122.820 -0.027 0.000 2.356 683 A HA 0.048 4.302 4.320 -0.109 0.000 0.222 683 A C 1.458 179.028 177.584 -0.024 0.000 2.887 683 A CA 0.214 52.243 52.037 -0.013 0.000 1.648 683 A CB -1.414 17.588 19.000 0.002 0.000 0.172 683 A HN 0.556 nan 8.150 nan 0.000 0.612 684 c N 0.382 118.957 118.600 -0.042 0.000 2.327 684 c HA 0.246 4.750 4.570 -0.109 0.000 0.328 684 c C 1.617 175.681 174.090 -0.043 0.000 1.391 684 c CA 1.682 57.983 56.329 -0.047 0.000 1.809 684 c CB -2.421 40.049 42.510 -0.067 0.000 1.764 684 c HN 1.914 nan 8.230 nan 0.000 0.580 685 A N 0.000 122.797 122.820 -0.039 0.000 2.254 685 A HA 0.000 4.255 4.320 -0.109 0.000 0.244 685 A CA 0.000 52.023 52.037 -0.024 0.000 0.836 685 A CB 0.000 18.974 19.000 -0.043 0.000 0.831 685 A HN 0.000 nan 8.150 nan 0.000 0.486