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 2fa7_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 EAcAF 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 0.000 175.990 175.900 0.150 0.000 1.272 342 Y CA 0.000 58.144 58.100 0.074 0.000 1.940 342 Y CB 0.000 38.493 38.460 0.055 0.000 1.050 343 T N 1.108 116.390 114.554 1.214 0.000 2.756 343 T HA 0.721 5.094 4.350 0.038 0.000 0.290 343 T C -0.766 174.263 174.700 0.548 0.000 0.985 343 T CA -0.483 62.054 62.100 0.728 0.000 0.955 343 T CB 1.661 70.648 68.868 0.198 0.000 0.930 343 T HN 0.698 nan 8.240 nan 0.000 0.451 344 R N 2.967 123.715 120.500 0.413 0.000 2.532 344 R HA 0.650 5.013 4.340 0.038 0.000 0.297 344 R C -1.655 174.815 176.300 0.285 0.000 0.984 344 R CA -0.712 55.528 56.100 0.234 0.000 0.884 344 R CB 2.074 32.431 30.300 0.095 0.000 1.182 344 R HN 0.595 nan 8.270 nan 0.000 0.442 345 V N 4.830 124.849 119.914 0.175 0.000 2.459 345 V HA 0.372 4.515 4.120 0.038 0.000 0.295 345 V C -0.366 175.797 176.094 0.116 0.000 1.029 345 V CA -0.728 61.688 62.300 0.193 0.000 0.874 345 V CB 2.057 34.007 31.823 0.212 0.000 0.985 345 V HN 0.475 nan 8.190 nan 0.000 0.438 346 V N 4.597 124.579 119.914 0.113 0.000 2.350 346 V HA 0.323 4.466 4.120 0.038 0.000 0.276 346 V C -0.221 175.946 176.094 0.122 0.000 1.028 346 V CA -0.584 61.762 62.300 0.076 0.000 0.860 346 V CB 1.334 33.172 31.823 0.024 0.000 0.990 346 V HN 0.837 nan 8.190 nan 0.000 0.453 347 W N 4.722 125.987 121.300 -0.058 0.000 2.381 347 W HA 0.420 5.102 4.660 0.037 0.000 0.329 347 W C -0.401 176.117 176.519 -0.002 0.000 1.157 347 W CA -0.645 56.698 57.345 -0.003 0.000 1.240 347 W CB 1.791 31.261 29.460 0.017 0.000 1.199 347 W HN 0.563 nan 8.180 nan 0.000 0.579 348 c N 5.505 123.945 118.600 -0.266 0.000 2.251 348 c HA 0.692 5.285 4.570 0.038 0.000 0.323 348 c C 0.383 174.478 174.090 0.009 0.000 1.241 348 c CA -0.300 55.956 56.329 -0.122 0.000 1.601 348 c CB -1.088 41.294 42.510 -0.214 0.000 2.251 348 c HN 0.551 nan 8.230 nan 0.000 0.488 349 A N 5.148 128.036 122.820 0.113 0.000 2.310 349 A HA 0.671 5.013 4.320 0.038 0.000 0.299 349 A C -0.466 177.145 177.584 0.044 0.000 1.147 349 A CA -0.286 51.838 52.037 0.146 0.000 0.818 349 A CB 0.682 19.784 19.000 0.170 0.000 1.096 349 A HN 0.791 nan 8.150 nan 0.000 0.495 350 V N 2.736 122.671 119.914 0.036 0.000 2.318 350 V HA 0.626 4.769 4.120 0.038 0.000 0.271 350 V C 0.843 176.923 176.094 -0.025 0.000 1.030 350 V CA 0.793 63.080 62.300 -0.022 0.000 0.844 350 V CB -0.205 31.594 31.823 -0.041 0.000 1.015 350 V HN 1.952 nan 8.190 nan 0.000 0.460 351 G N 7.300 116.076 108.800 -0.040 0.000 2.781 351 G HA2 -0.107 3.875 3.960 0.038 0.000 0.683 351 G HA3 -0.107 3.875 3.960 0.038 0.000 0.683 351 G C -2.044 172.854 174.900 -0.004 0.000 1.390 351 G CA -0.299 44.777 45.100 -0.041 0.000 0.850 351 G HN 0.527 nan 8.290 nan 0.000 0.557 352 P HA 0.029 nan 4.420 nan 0.000 0.218 352 P C 1.505 178.824 177.300 0.033 0.000 1.149 352 P CA 1.726 64.833 63.100 0.012 0.000 0.817 352 P CB 0.100 31.802 31.700 0.004 0.000 0.785 353 E N -0.138 120.086 120.200 0.040 0.000 2.072 353 E HA -0.143 4.229 4.350 0.038 0.000 0.190 353 E C 1.966 178.618 176.600 0.087 0.000 0.982 353 E CA 0.780 57.219 56.400 0.064 0.000 0.803 353 E CB -0.294 29.451 29.700 0.074 0.000 0.755 353 E HN 0.411 nan 8.360 nan 0.000 0.453 354 E N 1.009 121.264 120.200 0.092 0.000 2.077 354 E HA -0.228 4.145 4.350 0.038 0.000 0.193 354 E C 2.191 178.866 176.600 0.125 0.000 0.989 354 E CA 0.715 57.191 56.400 0.126 0.000 0.800 354 E CB -0.073 29.705 29.700 0.131 0.000 0.746 354 E HN 0.249 nan 8.360 nan 0.000 0.452 355 Q N 1.218 121.071 119.800 0.088 0.000 2.045 355 Q HA -0.245 4.117 4.340 0.038 0.000 0.206 355 Q C 2.275 178.317 176.000 0.071 0.000 0.991 355 Q CA 1.553 57.401 55.803 0.075 0.000 0.851 355 Q CB 0.010 28.773 28.738 0.042 0.000 0.911 355 Q HN 0.027 nan 8.270 nan 0.000 0.418 356 K N 0.579 121.017 120.400 0.064 0.000 2.063 356 K HA -0.205 4.138 4.320 0.038 0.000 0.208 356 K C 2.118 178.762 176.600 0.074 0.000 1.048 356 K CA 1.529 57.849 56.287 0.055 0.000 0.928 356 K CB -0.127 32.405 32.500 0.053 0.000 0.713 356 K HN 0.116 nan 8.250 nan 0.000 0.442 357 K N 0.329 120.799 120.400 0.116 0.000 2.057 357 K HA -0.150 4.193 4.320 0.038 0.000 0.206 357 K C 2.312 179.018 176.600 0.176 0.000 1.050 357 K CA 1.390 57.778 56.287 0.169 0.000 0.935 357 K CB -0.281 32.341 32.500 0.204 0.000 0.715 357 K HN 0.218 nan 8.250 nan 0.000 0.439 358 c N 1.350 120.057 118.600 0.179 0.000 2.429 358 c HA -0.083 4.510 4.570 0.038 0.000 0.277 358 c C 2.613 176.735 174.090 0.054 0.000 1.262 358 c CA 1.133 57.580 56.329 0.197 0.000 1.733 358 c CB -0.739 41.891 42.510 0.200 0.000 2.010 358 c HN 0.563 nan 8.230 nan 0.000 0.483 359 Q N -0.331 119.476 119.800 0.012 0.000 2.096 359 Q HA -0.269 4.093 4.340 0.038 0.000 0.204 359 Q C 2.355 178.280 176.000 -0.125 0.000 0.982 359 Q CA 2.126 57.898 55.803 -0.050 0.000 0.850 359 Q CB -0.133 28.588 28.738 -0.028 0.000 0.901 359 Q HN 0.751 nan 8.270 nan 0.000 0.422 360 Q N -0.986 118.719 119.800 -0.158 0.000 2.046 360 Q HA -0.192 4.171 4.340 0.038 0.000 0.200 360 Q C 1.677 177.285 176.000 -0.655 0.000 0.975 360 Q CA 1.302 56.895 55.803 -0.349 0.000 0.836 360 Q CB -0.280 28.262 28.738 -0.328 0.000 0.896 360 Q HN 0.483 nan 8.270 nan 0.000 0.428 361 W N 0.932 121.673 121.300 -0.932 0.000 2.363 361 W HA -0.160 4.523 4.660 0.039 0.000 0.296 361 W C 2.391 178.587 176.519 -0.538 0.000 1.212 361 W CA 1.483 58.237 57.345 -0.984 0.000 1.260 361 W CB -0.788 28.421 29.460 -0.419 0.000 1.131 361 W HN 0.031 nan 8.180 nan 0.000 0.530 362 S N -0.074 115.439 115.700 -0.312 0.000 2.348 362 S HA -0.322 4.171 4.470 0.038 0.000 0.221 362 S C 2.018 176.484 174.600 -0.223 0.000 1.033 362 S CA 2.009 60.021 58.200 -0.313 0.000 1.010 362 S CB -0.729 62.346 63.200 -0.209 0.000 0.891 362 S HN 0.543 nan 8.310 nan 0.000 0.442 363 Q N -0.304 119.377 119.800 -0.199 0.000 2.170 363 Q HA -0.136 4.226 4.340 0.038 0.000 0.203 363 Q C 2.099 178.025 176.000 -0.123 0.000 0.976 363 Q CA 1.459 57.177 55.803 -0.141 0.000 0.858 363 Q CB -0.163 28.498 28.738 -0.128 0.000 0.907 363 Q HN 0.472 nan 8.270 nan 0.000 0.433 364 Q N 0.008 119.684 119.800 -0.207 0.000 2.187 364 Q HA -0.047 4.316 4.340 0.038 0.000 0.199 364 Q C 2.021 178.089 176.000 0.113 0.000 0.957 364 Q CA 1.440 57.180 55.803 -0.106 0.000 0.857 364 Q CB 0.136 28.645 28.738 -0.382 0.000 0.929 364 Q HN 0.522 nan 8.270 nan 0.000 0.453 365 S N -0.758 114.967 115.700 0.042 0.000 2.650 365 S HA 0.189 4.682 4.470 0.038 0.000 0.219 365 S C 1.260 175.912 174.600 0.086 0.000 0.960 365 S CA 0.408 58.704 58.200 0.160 0.000 0.925 365 S CB -0.228 62.980 63.200 0.013 0.000 0.775 365 S HN 0.424 nan 8.310 nan 0.000 0.525 366 G N 1.026 109.854 108.800 0.046 0.000 2.283 366 G HA2 -0.314 3.669 3.960 0.038 0.000 0.280 366 G HA3 -0.314 3.669 3.960 0.038 0.000 0.280 366 G C 0.360 175.269 174.900 0.015 0.000 1.029 366 G CA 0.394 45.516 45.100 0.036 0.000 0.840 366 G HN 0.667 nan 8.290 nan 0.000 0.505 367 Q N -2.467 117.314 119.800 -0.032 0.000 2.429 367 Q HA -0.161 4.202 4.340 0.038 0.000 0.232 367 Q C 1.485 177.470 176.000 -0.026 0.000 0.724 367 Q CA 1.595 57.368 55.803 -0.051 0.000 1.287 367 Q CB -1.755 26.962 28.738 -0.035 0.000 1.429 367 Q HN 0.644 nan 8.270 nan 0.000 0.721 368 N N -0.950 117.755 118.700 0.008 0.000 2.309 368 N HA -0.005 4.758 4.740 0.038 0.000 0.182 368 N C 0.205 175.699 175.510 -0.027 0.000 1.018 368 N CA 1.072 54.163 53.050 0.068 0.000 0.876 368 N CB 0.388 38.960 38.487 0.142 0.000 0.972 368 N HN 0.167 nan 8.380 nan 0.000 0.434 369 V N -0.561 119.237 119.914 -0.194 0.000 2.680 369 V HA 0.468 4.610 4.120 0.038 0.000 0.309 369 V C 0.245 176.158 176.094 -0.302 0.000 1.052 369 V CA -0.624 61.468 62.300 -0.346 0.000 0.908 369 V CB 2.083 33.359 31.823 -0.912 0.000 1.001 369 V HN 0.036 nan 8.190 nan 0.000 0.431 370 T N 2.842 117.285 114.554 -0.186 0.000 2.804 370 T HA 0.592 4.965 4.350 0.038 0.000 0.290 370 T C -1.205 173.465 174.700 -0.050 0.000 1.099 370 T CA -0.329 61.698 62.100 -0.122 0.000 1.011 370 T CB 1.627 70.454 68.868 -0.069 0.000 1.291 370 T HN 0.754 nan 8.240 nan 0.000 0.523 371 c N 2.150 120.738 118.600 -0.020 0.000 2.498 371 c HA 0.965 5.557 4.570 0.038 0.000 0.316 371 c C 0.324 174.428 174.090 0.023 0.000 1.209 371 c CA -0.780 55.570 56.329 0.036 0.000 1.518 371 c CB 0.313 42.845 42.510 0.037 0.000 2.147 371 c HN 1.055 nan 8.230 nan 0.000 0.483 372 A N 2.191 125.032 122.820 0.034 0.000 2.356 372 A HA 0.964 5.307 4.320 0.038 0.000 0.323 372 A C -0.406 177.183 177.584 0.007 0.000 1.119 372 A CA -0.278 51.760 52.037 0.000 0.000 0.790 372 A CB 1.141 20.125 19.000 -0.026 0.000 1.273 372 A HN 0.808 nan 8.150 nan 0.000 0.452 373 T N 0.319 114.866 114.554 -0.011 0.000 2.893 373 T HA 0.774 5.147 4.350 0.038 0.000 0.293 373 T C -0.337 174.340 174.700 -0.038 0.000 1.027 373 T CA 0.198 62.291 62.100 -0.012 0.000 0.988 373 T CB 1.746 70.614 68.868 -0.000 0.000 1.043 373 T HN 1.557 nan 8.240 nan 0.000 0.461 374 A N 0.873 123.663 122.820 -0.050 0.000 2.569 374 A HA 0.789 5.132 4.320 0.038 0.000 0.290 374 A C 0.925 178.466 177.584 -0.071 0.000 1.136 374 A CA -0.615 51.381 52.037 -0.068 0.000 0.710 374 A CB 1.095 20.038 19.000 -0.095 0.000 1.303 374 A HN 0.634 nan 8.150 nan 0.000 0.413 375 S N -0.566 115.088 115.700 -0.076 0.000 2.414 375 S HA 0.106 4.599 4.470 0.038 0.000 0.227 375 S C 0.976 175.513 174.600 -0.105 0.000 1.022 375 S CA 1.506 59.657 58.200 -0.081 0.000 0.958 375 S CB -0.164 62.996 63.200 -0.067 0.000 0.797 375 S HN 1.283 nan 8.310 nan 0.000 0.493 376 T N -2.575 111.912 114.554 -0.112 0.000 2.883 376 T HA 0.371 4.743 4.350 0.038 0.000 0.296 376 T C 0.828 175.422 174.700 -0.177 0.000 1.117 376 T CA -0.522 61.498 62.100 -0.134 0.000 1.006 376 T CB 1.280 70.089 68.868 -0.098 0.000 1.191 376 T HN -0.159 nan 8.240 nan 0.000 0.508 377 T N 0.996 115.396 114.554 -0.255 0.000 2.746 377 T HA -0.094 4.279 4.350 0.038 0.000 0.267 377 T C 1.352 175.851 174.700 -0.334 0.000 1.039 377 T CA 1.691 63.556 62.100 -0.392 0.000 1.142 377 T CB -0.574 67.783 68.868 -0.852 0.000 0.866 377 T HN 0.680 nan 8.240 nan 0.000 0.444 378 D N 1.106 121.366 120.400 -0.233 0.000 2.123 378 D HA -0.090 4.573 4.640 0.038 0.000 0.196 378 D C 1.969 178.130 176.300 -0.232 0.000 0.992 378 D CA 0.967 54.924 54.000 -0.071 0.000 0.833 378 D CB -0.359 40.545 40.800 0.173 0.000 0.954 378 D HN 0.292 nan 8.370 nan 0.000 0.455 379 D N -0.476 119.807 120.400 -0.196 0.000 2.144 379 D HA -0.086 4.577 4.640 0.038 0.000 0.200 379 D C 2.162 178.313 176.300 -0.247 0.000 0.978 379 D CA 0.408 54.272 54.000 -0.228 0.000 0.833 379 D CB -0.494 40.219 40.800 -0.146 0.000 0.961 379 D HN 0.185 nan 8.370 nan 0.000 0.470 380 c N 0.455 118.924 118.600 -0.218 0.000 2.413 380 c HA -0.082 4.511 4.570 0.038 0.000 0.276 380 c C 2.818 176.766 174.090 -0.238 0.000 1.248 380 c CA 0.108 56.312 56.329 -0.208 0.000 1.742 380 c CB -0.953 41.439 42.510 -0.196 0.000 2.017 380 c HN 0.339 nan 8.230 nan 0.000 0.481 381 I N -0.016 120.393 120.570 -0.268 0.000 2.208 381 I HA -0.193 4.000 4.170 0.038 0.000 0.245 381 I C 2.399 178.325 176.117 -0.318 0.000 1.097 381 I CA 1.448 62.591 61.300 -0.262 0.000 1.363 381 I CB -0.540 37.332 38.000 -0.213 0.000 1.051 381 I HN 0.142 nan 8.210 nan 0.000 0.413 382 V N 1.076 120.713 119.914 -0.461 0.000 2.332 382 V HA -0.281 3.862 4.120 0.038 0.000 0.248 382 V C 2.401 178.342 176.094 -0.255 0.000 1.055 382 V CA 1.681 63.719 62.300 -0.436 0.000 1.038 382 V CB -0.490 31.015 31.823 -0.529 0.000 0.651 382 V HN 0.378 nan 8.190 nan 0.000 0.450 383 L N -0.568 120.524 121.223 -0.219 0.000 2.079 383 L HA -0.166 4.196 4.340 0.038 0.000 0.210 383 L C 2.391 179.176 176.870 -0.141 0.000 1.081 383 L CA 1.112 55.858 54.840 -0.157 0.000 0.752 383 L CB -0.538 41.438 42.059 -0.139 0.000 0.896 383 L HN 0.217 nan 8.230 nan 0.000 0.433 384 V N -0.317 119.501 119.914 -0.160 0.000 2.453 384 V HA -0.237 3.905 4.120 0.038 0.000 0.247 384 V C 2.329 178.355 176.094 -0.114 0.000 1.048 384 V CA 1.282 63.499 62.300 -0.137 0.000 1.049 384 V CB -0.240 31.492 31.823 -0.152 0.000 0.672 384 V HN 0.335 nan 8.190 nan 0.000 0.457 385 L N -0.353 120.793 121.223 -0.128 0.000 2.046 385 L HA -0.187 4.175 4.340 0.038 0.000 0.208 385 L C 2.567 179.386 176.870 -0.086 0.000 1.077 385 L CA 1.677 56.456 54.840 -0.102 0.000 0.747 385 L CB -0.572 41.419 42.059 -0.114 0.000 0.896 385 L HN 0.294 nan 8.230 nan 0.000 0.432 386 K N -0.288 120.054 120.400 -0.097 0.000 2.283 386 K HA -0.038 4.305 4.320 0.038 0.000 0.202 386 K C 1.293 177.853 176.600 -0.067 0.000 1.048 386 K CA 0.792 57.033 56.287 -0.078 0.000 0.948 386 K CB -0.039 32.411 32.500 -0.084 0.000 0.742 386 K HN 0.493 nan 8.250 nan 0.000 0.458 387 G N 1.423 110.179 108.800 -0.072 0.000 2.141 387 G HA2 -0.268 3.714 3.960 0.038 0.000 0.242 387 G HA3 -0.268 3.714 3.960 0.038 0.000 0.242 387 G C 0.472 175.337 174.900 -0.060 0.000 0.982 387 G CA 0.422 45.485 45.100 -0.062 0.000 0.662 387 G HN 0.409 nan 8.290 nan 0.000 0.527 388 E N -0.228 119.931 120.200 -0.067 0.000 2.318 388 E HA 0.464 4.837 4.350 0.038 0.000 0.193 388 E C 1.321 177.884 176.600 -0.061 0.000 0.998 388 E CA 0.765 57.128 56.400 -0.061 0.000 0.859 388 E CB 0.297 29.958 29.700 -0.064 0.000 0.812 388 E HN 0.810 nan 8.360 nan 0.000 0.492 389 A N 0.305 123.078 122.820 -0.078 0.000 2.401 389 A HA 0.306 4.649 4.320 0.038 0.000 0.310 389 A C -0.350 177.181 177.584 -0.089 0.000 1.075 389 A CA -0.725 51.261 52.037 -0.084 0.000 0.746 389 A CB 1.316 20.245 19.000 -0.119 0.000 1.277 389 A HN -0.104 nan 8.150 nan 0.000 0.425 390 D N 0.251 120.607 120.400 -0.074 0.000 2.262 390 D HA 0.383 5.046 4.640 0.038 0.000 0.212 390 D C 0.714 176.934 176.300 -0.133 0.000 0.964 390 D CA 1.804 55.773 54.000 -0.053 0.000 0.875 390 D CB 0.622 41.451 40.800 0.048 0.000 0.996 390 D HN 0.829 nan 8.370 nan 0.000 0.497 391 A N 0.091 122.733 122.820 -0.296 0.000 2.586 391 A HA 0.664 5.007 4.320 0.038 0.000 0.290 391 A C -1.758 175.189 177.584 -1.063 0.000 1.086 391 A CA -0.769 50.956 52.037 -0.521 0.000 0.665 391 A CB 1.110 19.862 19.000 -0.413 0.000 1.279 391 A HN 0.147 nan 8.150 nan 0.000 0.423 392 L N -1.404 119.251 121.223 -0.947 0.000 2.775 392 L HA 0.756 5.118 4.340 0.038 0.000 0.263 392 L C -1.219 175.473 176.870 -0.297 0.000 1.017 392 L CA -0.929 53.368 54.840 -0.906 0.000 0.891 392 L CB 1.858 43.601 42.059 -0.525 0.000 1.482 392 L HN 0.684 nan 8.230 nan 0.000 0.410 393 N N 1.175 119.860 118.700 -0.023 0.000 2.455 393 N HA 0.748 5.511 4.740 0.038 0.000 0.280 393 N C -1.512 174.053 175.510 0.091 0.000 1.055 393 N CA -0.178 52.936 53.050 0.108 0.000 0.961 393 N CB 1.047 39.554 38.487 0.033 0.000 1.121 393 N HN 0.713 nan 8.380 nan 0.000 0.476 394 L N 1.277 122.572 121.223 0.119 0.000 2.371 394 L HA 0.435 4.797 4.340 0.038 0.000 0.262 394 L C -0.110 176.743 176.870 -0.029 0.000 1.006 394 L CA -1.253 53.653 54.840 0.111 0.000 0.818 394 L CB 1.904 44.050 42.059 0.144 0.000 1.354 394 L HN 0.554 nan 8.230 nan 0.000 0.415 395 D N 0.485 120.744 120.400 -0.236 0.000 2.357 395 D HA 0.155 4.818 4.640 0.038 0.000 0.242 395 D C 1.254 177.524 176.300 -0.051 0.000 1.153 395 D CA 0.408 54.004 54.000 -0.673 0.000 0.918 395 D CB 1.684 42.152 40.800 -0.554 0.000 1.181 395 D HN 0.615 nan 8.370 nan 0.000 0.435 396 G N 1.254 110.130 108.800 0.126 0.000 2.470 396 G HA2 -0.155 3.827 3.960 0.038 0.000 0.220 396 G HA3 -0.155 3.827 3.960 0.038 0.000 0.220 396 G C 1.324 176.433 174.900 0.349 0.000 1.121 396 G CA 0.582 45.873 45.100 0.318 0.000 0.766 396 G HN 0.594 nan 8.290 nan 0.000 0.553 397 G N -0.208 108.697 108.800 0.174 0.000 2.421 397 G HA2 -0.101 3.881 3.960 0.038 0.000 0.217 397 G HA3 -0.101 3.881 3.960 0.038 0.000 0.217 397 G C 1.508 176.481 174.900 0.123 0.000 1.143 397 G CA 0.679 45.836 45.100 0.094 0.000 0.784 397 G HN 0.421 nan 8.290 nan 0.000 0.541 398 Y N 0.316 120.709 120.300 0.155 0.000 2.365 398 Y HA 0.265 4.839 4.550 0.040 0.000 0.293 398 Y C 2.593 178.564 175.900 0.119 0.000 1.119 398 Y CA -0.587 57.583 58.100 0.116 0.000 1.203 398 Y CB -0.309 38.187 38.460 0.060 0.000 1.026 398 Y HN 0.111 nan 8.280 nan 0.000 0.549 399 I N -0.983 119.765 120.570 0.297 0.000 2.335 399 I HA -0.372 3.821 4.170 0.038 0.000 0.251 399 I C 2.243 178.482 176.117 0.203 0.000 1.129 399 I CA 1.660 63.101 61.300 0.235 0.000 1.402 399 I CB -0.356 37.832 38.000 0.312 0.000 1.069 399 I HN 0.222 nan 8.210 nan 0.000 0.424 400 Y N 1.340 121.728 120.300 0.147 0.000 2.220 400 Y HA -0.238 4.336 4.550 0.040 0.000 0.291 400 Y C 2.659 178.536 175.900 -0.039 0.000 1.129 400 Y CA 2.011 60.171 58.100 0.100 0.000 1.161 400 Y CB -0.380 38.130 38.460 0.084 0.000 0.997 400 Y HN 0.006 nan 8.280 nan 0.000 0.522 401 T N 0.713 115.361 114.554 0.157 0.000 2.652 401 T HA -0.235 4.137 4.350 0.038 0.000 0.267 401 T C 2.095 176.753 174.700 -0.070 0.000 1.039 401 T CA 1.763 63.901 62.100 0.064 0.000 1.153 401 T CB -0.838 68.160 68.868 0.218 0.000 0.863 401 T HN 0.499 nan 8.240 nan 0.000 0.428 402 A N 1.193 123.994 122.820 -0.031 0.000 1.972 402 A HA 0.085 4.427 4.320 0.038 0.000 0.219 402 A C 2.583 180.013 177.584 -0.257 0.000 1.169 402 A CA 1.937 53.925 52.037 -0.082 0.000 0.635 402 A CB -1.317 17.658 19.000 -0.041 0.000 0.810 402 A HN 0.529 nan 8.150 nan 0.000 0.446 403 G N -0.200 108.278 108.800 -0.537 0.000 2.418 403 G HA2 -0.215 3.768 3.960 0.038 0.000 0.217 403 G HA3 -0.215 3.768 3.960 0.038 0.000 0.217 403 G C 1.596 175.938 174.900 -0.931 0.000 1.158 403 G CA 0.932 45.356 45.100 -1.127 0.000 0.771 403 G HN 0.509 nan 8.290 nan 0.000 0.545 404 K N -0.189 119.762 120.400 -0.748 0.000 2.209 404 K HA -0.061 4.282 4.320 0.038 0.000 0.204 404 K C 2.107 178.591 176.600 -0.194 0.000 1.048 404 K CA 0.851 56.916 56.287 -0.370 0.000 0.940 404 K CB -0.341 31.976 32.500 -0.304 0.000 0.729 404 K HN 0.335 nan 8.250 nan 0.000 0.451 405 c N 0.300 118.798 118.600 -0.171 0.000 2.626 405 c HA 0.175 4.767 4.570 0.038 0.000 0.266 405 c C 1.478 175.524 174.090 -0.073 0.000 1.317 405 c CA 0.332 56.621 56.329 -0.066 0.000 1.716 405 c CB -0.946 41.571 42.510 0.012 0.000 1.819 405 c HN 0.747 nan 8.230 nan 0.000 0.578 406 G N 0.443 109.175 108.800 -0.114 0.000 2.157 406 G HA2 -0.188 3.795 3.960 0.038 0.000 0.239 406 G HA3 -0.188 3.795 3.960 0.038 0.000 0.239 406 G C 0.030 174.896 174.900 -0.056 0.000 0.982 406 G CA -0.267 44.795 45.100 -0.062 0.000 0.650 406 G HN 0.482 nan 8.290 nan 0.000 0.527 407 L N 0.435 121.605 121.223 -0.089 0.000 2.439 407 L HA 0.696 5.059 4.340 0.038 0.000 0.261 407 L C 0.977 177.828 176.870 -0.032 0.000 1.153 407 L CA -0.679 54.124 54.840 -0.061 0.000 0.808 407 L CB 1.380 43.394 42.059 -0.075 0.000 1.126 407 L HN 0.350 nan 8.230 nan 0.000 0.460 408 V N -0.737 119.174 119.914 -0.004 0.000 2.789 408 V HA 0.571 4.713 4.120 0.038 0.000 0.311 408 V C -2.650 173.449 176.094 0.009 0.000 1.073 408 V CA -2.451 59.867 62.300 0.030 0.000 0.921 408 V CB 1.589 33.440 31.823 0.046 0.000 1.009 408 V HN 0.503 nan 8.190 nan 0.000 0.426 409 P HA 0.301 nan 4.420 nan 0.000 0.268 409 P C 0.239 177.508 177.300 -0.051 0.000 1.205 409 P CA 0.122 63.163 63.100 -0.099 0.000 0.771 409 P CB 1.597 33.132 31.700 -0.275 0.000 0.858 410 V N 2.519 122.420 119.914 -0.023 0.000 3.251 410 V HA 0.253 4.396 4.120 0.038 0.000 0.239 410 V C 0.589 176.717 176.094 0.057 0.000 1.332 410 V CA 0.615 62.938 62.300 0.038 0.000 1.224 410 V CB 0.122 31.994 31.823 0.082 0.000 1.004 410 V HN 0.369 nan 8.190 nan 0.000 0.464 411 L N -0.249 121.017 121.223 0.071 0.000 2.505 411 L HA 0.800 5.163 4.340 0.038 0.000 0.259 411 L C -0.926 176.009 176.870 0.108 0.000 0.952 411 L CA -0.428 54.474 54.840 0.104 0.000 0.840 411 L CB 2.197 44.356 42.059 0.166 0.000 1.358 411 L HN 0.131 nan 8.230 nan 0.000 0.409 412 A N 1.591 124.479 122.820 0.113 0.000 2.320 412 A HA 0.636 4.978 4.320 0.038 0.000 0.334 412 A C -0.556 177.119 177.584 0.152 0.000 1.147 412 A CA -0.521 51.614 52.037 0.162 0.000 0.820 412 A CB 1.062 20.204 19.000 0.237 0.000 1.218 412 A HN 0.729 nan 8.150 nan 0.000 0.482 413 E N 0.631 120.939 120.200 0.179 0.000 2.384 413 E HA 0.106 4.479 4.350 0.038 0.000 0.266 413 E C -0.654 175.962 176.600 0.026 0.000 1.012 413 E CA 0.230 56.675 56.400 0.074 0.000 0.901 413 E CB 0.507 30.272 29.700 0.107 0.000 0.967 413 E HN 0.604 nan 8.360 nan 0.000 0.435 414 N N 2.166 120.826 118.700 -0.067 0.000 2.410 414 N HA 0.179 4.942 4.740 0.038 0.000 0.287 414 N C -0.991 174.454 175.510 -0.109 0.000 1.044 414 N CA -0.596 52.421 53.050 -0.055 0.000 0.881 414 N CB 1.161 39.627 38.487 -0.036 0.000 1.405 414 N HN 0.378 nan 8.380 nan 0.000 0.490 415 R N 1.217 121.662 120.500 -0.092 0.000 2.700 415 R HA 0.475 4.838 4.340 0.038 0.000 0.253 415 R C -0.591 175.655 176.300 -0.091 0.000 1.091 415 R CA -0.886 55.145 56.100 -0.115 0.000 1.104 415 R CB 0.733 30.957 30.300 -0.127 0.000 1.202 415 R HN 0.095 nan 8.270 nan 0.000 0.532 416 K N 1.525 121.867 120.400 -0.097 0.000 2.473 416 K HA -0.019 4.323 4.320 0.038 0.000 0.277 416 K C -0.350 176.205 176.600 -0.075 0.000 1.052 416 K CA 0.529 56.767 56.287 -0.082 0.000 1.114 416 K CB 0.247 32.693 32.500 -0.090 0.000 0.869 416 K HN 0.722 nan 8.250 nan 0.000 0.481 417 S N 0.786 116.455 115.700 -0.052 0.000 2.651 417 S HA 0.477 4.970 4.470 0.038 0.000 0.291 417 S C 0.587 175.162 174.600 -0.042 0.000 1.141 417 S CA -0.406 57.771 58.200 -0.037 0.000 1.027 417 S CB 1.893 65.092 63.200 -0.001 0.000 1.043 417 S HN 0.490 nan 8.310 nan 0.000 0.530 418 S N 0.443 116.117 115.700 -0.043 0.000 2.877 418 S HA 0.307 4.800 4.470 0.038 0.000 0.230 418 S C 0.570 175.149 174.600 -0.036 0.000 0.999 418 S CA -0.298 57.873 58.200 -0.049 0.000 0.866 418 S CB -0.535 62.624 63.200 -0.068 0.000 0.819 418 S HN 0.697 nan 8.310 nan 0.000 0.607 419 K N 1.242 121.616 120.400 -0.043 0.000 2.168 419 K HA 0.145 4.487 4.320 0.038 0.000 0.258 419 K C -0.693 175.916 176.600 0.014 0.000 1.010 419 K CA 0.143 56.392 56.287 -0.063 0.000 0.929 419 K CB -0.091 32.336 32.500 -0.122 0.000 0.998 419 K HN 0.606 nan 8.250 nan 0.000 0.479 420 H N -0.543 118.510 119.070 -0.027 0.000 2.931 420 H HA -0.148 4.431 4.556 0.038 0.000 0.290 420 H C 0.936 176.250 175.328 -0.022 0.000 1.264 420 H CA 0.650 56.684 56.048 -0.022 0.000 1.140 420 H CB -1.181 28.568 29.762 -0.021 0.000 1.343 420 H HN 0.702 nan 8.280 nan 0.000 0.403 421 S N -1.693 114.057 115.700 0.082 0.000 2.414 421 S HA -0.167 4.326 4.470 0.038 0.000 0.227 421 S C 2.287 176.903 174.600 0.028 0.000 1.022 421 S CA 0.767 58.989 58.200 0.037 0.000 0.958 421 S CB 0.037 63.243 63.200 0.009 0.000 0.797 421 S HN 0.536 nan 8.310 nan 0.000 0.493 422 S N 1.954 117.675 115.700 0.035 0.000 2.423 422 S HA 0.106 4.599 4.470 0.038 0.000 0.231 422 S C 0.737 175.346 174.600 0.015 0.000 1.014 422 S CA 0.092 58.305 58.200 0.022 0.000 0.965 422 S CB -0.927 62.288 63.200 0.024 0.000 0.785 422 S HN 0.494 nan 8.310 nan 0.000 0.495 423 L N 2.116 123.349 121.223 0.017 0.000 2.417 423 L HA 0.379 4.741 4.340 0.038 0.000 0.268 423 L C 0.365 177.230 176.870 -0.008 0.000 1.158 423 L CA -0.563 54.275 54.840 -0.003 0.000 0.819 423 L CB 0.198 42.241 42.059 -0.026 0.000 1.112 423 L HN 0.150 nan 8.230 nan 0.000 0.458 424 D N 0.369 120.763 120.400 -0.010 0.000 2.414 424 D HA -0.019 4.643 4.640 0.038 0.000 0.242 424 D C 1.013 177.305 176.300 -0.014 0.000 1.129 424 D CA -0.171 53.824 54.000 -0.010 0.000 0.885 424 D CB 1.233 42.029 40.800 -0.006 0.000 1.198 424 D HN 0.635 nan 8.370 nan 0.000 0.437 425 c N 3.001 121.593 118.600 -0.013 0.000 2.385 425 c HA -0.188 4.404 4.570 0.038 0.000 0.275 425 c C 2.481 176.565 174.090 -0.011 0.000 1.207 425 c CA 1.140 57.459 56.329 -0.017 0.000 1.760 425 c CB -1.001 41.498 42.510 -0.018 0.000 2.051 425 c HN 0.642 nan 8.230 nan 0.000 0.467 426 V N 0.757 120.671 119.914 -0.001 0.000 2.720 426 V HA -0.151 3.992 4.120 0.038 0.000 0.256 426 V C 2.071 178.170 176.094 0.007 0.000 1.082 426 V CA 1.937 64.243 62.300 0.011 0.000 1.101 426 V CB -0.578 31.257 31.823 0.020 0.000 0.693 426 V HN 0.648 nan 8.190 nan 0.000 0.479 427 L N -1.377 119.842 121.223 -0.007 0.000 2.731 427 L HA 0.241 4.604 4.340 0.038 0.000 0.240 427 L C 1.282 178.123 176.870 -0.048 0.000 1.120 427 L CA -0.111 54.719 54.840 -0.017 0.000 0.913 427 L CB 0.133 42.182 42.059 -0.015 0.000 1.213 427 L HN 0.128 nan 8.230 nan 0.000 0.515 428 R N 2.162 122.628 120.500 -0.056 0.000 2.489 428 R HA 0.143 4.506 4.340 0.038 0.000 0.287 428 R C -2.178 174.059 176.300 -0.104 0.000 1.053 428 R CA -1.476 54.562 56.100 -0.104 0.000 1.036 428 R CB 0.580 30.841 30.300 -0.065 0.000 0.966 428 R HN -0.176 nan 8.270 nan 0.000 0.432 429 P HA -0.038 nan 4.420 nan 0.000 0.267 429 P C -0.696 176.576 177.300 -0.047 0.000 1.200 429 P CA 0.253 63.271 63.100 -0.137 0.000 0.772 429 P CB 0.624 32.172 31.700 -0.252 0.000 0.855 430 T N -1.398 113.161 114.554 0.009 0.000 2.889 430 T HA 0.223 4.596 4.350 0.038 0.000 0.291 430 T C 0.928 175.636 174.700 0.014 0.000 0.995 430 T CA -0.490 61.628 62.100 0.030 0.000 1.092 430 T CB 1.067 69.988 68.868 0.088 0.000 0.954 430 T HN 0.323 nan 8.240 nan 0.000 0.506 431 E N 1.731 121.937 120.200 0.011 0.000 2.086 431 E HA 0.287 4.660 4.350 0.038 0.000 0.190 431 E C 1.203 177.777 176.600 -0.044 0.000 0.975 431 E CA 0.675 57.071 56.400 -0.007 0.000 0.813 431 E CB -0.194 29.499 29.700 -0.011 0.000 0.768 431 E HN 1.083 nan 8.360 nan 0.000 0.457 432 G N 0.615 109.398 108.800 -0.028 0.000 2.603 432 G HA2 -0.150 3.832 3.960 0.038 0.000 0.686 432 G HA3 -0.150 3.832 3.960 0.038 0.000 0.686 432 G C -1.086 173.795 174.900 -0.031 0.000 1.286 432 G CA -0.401 44.648 45.100 -0.085 0.000 0.871 432 G HN 0.218 nan 8.290 nan 0.000 0.568 433 Y N -1.913 118.316 120.300 -0.118 0.000 2.570 433 Y HA 0.828 5.398 4.550 0.033 0.000 0.345 433 Y C 0.086 175.892 175.900 -0.156 0.000 1.014 433 Y CA -1.895 56.120 58.100 -0.142 0.000 1.063 433 Y CB 1.360 39.730 38.460 -0.150 0.000 1.272 433 Y HN 0.563 nan 8.280 nan 0.000 0.477 434 L N 3.262 124.495 121.223 0.017 0.000 2.281 434 L HA 0.635 4.997 4.340 0.038 0.000 0.285 434 L C 0.160 177.080 176.870 0.084 0.000 1.074 434 L CA -0.946 53.844 54.840 -0.083 0.000 0.817 434 L CB 1.078 43.054 42.059 -0.138 0.000 1.168 434 L HN 0.914 nan 8.230 nan 0.000 0.434 435 A N 4.741 127.605 122.820 0.073 0.000 2.309 435 A HA 0.616 4.959 4.320 0.038 0.000 0.290 435 A C -0.145 177.551 177.584 0.187 0.000 1.206 435 A CA -0.443 51.697 52.037 0.172 0.000 0.850 435 A CB 0.634 19.713 19.000 0.131 0.000 1.118 435 A HN 0.567 nan 8.150 nan 0.000 0.523 436 V N -0.580 119.457 119.914 0.205 0.000 3.074 436 V HA 0.959 5.101 4.120 0.038 0.000 0.314 436 V C 0.036 176.264 176.094 0.223 0.000 1.117 436 V CA -0.602 61.812 62.300 0.190 0.000 1.014 436 V CB 1.569 33.475 31.823 0.139 0.000 1.057 436 V HN 1.510 nan 8.190 nan 0.000 0.438 437 A N 2.154 125.092 122.820 0.197 0.000 2.287 437 A HA 0.848 5.191 4.320 0.038 0.000 0.317 437 A C -0.596 177.012 177.584 0.039 0.000 1.220 437 A CA -0.594 51.504 52.037 0.102 0.000 0.835 437 A CB 1.087 20.259 19.000 0.285 0.000 1.180 437 A HN 1.279 nan 8.150 nan 0.000 0.500 438 V N 3.167 123.058 119.914 -0.038 0.000 2.581 438 V HA 0.729 4.872 4.120 0.038 0.000 0.303 438 V C 0.225 176.346 176.094 0.044 0.000 1.041 438 V CA -0.374 61.955 62.300 0.048 0.000 0.907 438 V CB 1.322 33.196 31.823 0.086 0.000 0.994 438 V HN 1.151 nan 8.190 nan 0.000 0.442 439 V N 0.768 120.763 119.914 0.136 0.000 3.167 439 V HA 0.720 4.862 4.120 0.038 0.000 0.310 439 V C -0.869 175.340 176.094 0.192 0.000 1.207 439 V CA -1.180 61.190 62.300 0.117 0.000 1.059 439 V CB 2.370 34.225 31.823 0.054 0.000 1.079 439 V HN 0.661 nan 8.190 nan 0.000 0.446 440 K N 1.137 121.570 120.400 0.055 0.000 2.201 440 K HA 0.334 4.677 4.320 0.038 0.000 0.278 440 K C 0.666 177.214 176.600 -0.086 0.000 1.027 440 K CA -0.324 55.903 56.287 -0.100 0.000 0.909 440 K CB 1.973 34.384 32.500 -0.148 0.000 1.062 440 K HN 0.866 nan 8.250 nan 0.000 0.465 441 K N 2.448 122.769 120.400 -0.132 0.000 2.032 441 K HA -0.191 4.152 4.320 0.038 0.000 0.209 441 K C 1.609 178.166 176.600 -0.071 0.000 1.048 441 K CA 1.781 58.022 56.287 -0.077 0.000 0.927 441 K CB -0.058 32.388 32.500 -0.090 0.000 0.712 441 K HN 0.651 nan 8.250 nan 0.000 0.441 442 A N 1.204 123.963 122.820 -0.102 0.000 2.186 442 A HA -0.150 4.193 4.320 0.038 0.000 0.219 442 A C 1.187 178.738 177.584 -0.056 0.000 1.159 442 A CA 1.168 53.158 52.037 -0.078 0.000 0.680 442 A CB -0.471 18.473 19.000 -0.095 0.000 0.787 442 A HN 0.387 nan 8.150 nan 0.000 0.467 443 N N 1.347 120.017 118.700 -0.051 0.000 3.229 443 N HA 0.118 4.881 4.740 0.038 0.000 0.275 443 N C -0.786 174.715 175.510 -0.016 0.000 1.225 443 N CA -0.049 52.982 53.050 -0.032 0.000 1.119 443 N CB -0.216 38.253 38.487 -0.030 0.000 1.392 443 N HN 0.519 nan 8.380 nan 0.000 0.520 444 E N -0.603 119.588 120.200 -0.015 0.000 2.418 444 E HA 0.268 4.641 4.350 0.038 0.000 0.261 444 E C 1.053 177.654 176.600 0.003 0.000 1.070 444 E CA 0.539 56.936 56.400 -0.005 0.000 0.931 444 E CB 0.444 30.139 29.700 -0.008 0.000 0.954 444 E HN 0.527 nan 8.360 nan 0.000 0.439 445 G N 1.409 110.216 108.800 0.012 0.000 2.184 445 G HA2 -0.285 3.698 3.960 0.038 0.000 0.264 445 G HA3 -0.285 3.698 3.960 0.038 0.000 0.264 445 G C -0.125 174.789 174.900 0.024 0.000 0.975 445 G CA 0.249 45.359 45.100 0.016 0.000 0.642 445 G HN 0.354 nan 8.290 nan 0.000 0.536 446 L N 2.674 123.913 121.223 0.027 0.000 2.265 446 L HA 0.759 5.122 4.340 0.038 0.000 0.288 446 L C 0.686 177.598 176.870 0.069 0.000 1.058 446 L CA 0.497 55.360 54.840 0.038 0.000 0.809 446 L CB 0.995 43.072 42.059 0.029 0.000 1.179 446 L HN 0.608 nan 8.230 nan 0.000 0.429 447 T N 0.746 115.354 114.554 0.090 0.000 2.838 447 T HA 0.176 4.549 4.350 0.038 0.000 0.292 447 T C 0.699 175.522 174.700 0.205 0.000 1.113 447 T CA -0.607 61.583 62.100 0.150 0.000 1.008 447 T CB 0.417 69.369 68.868 0.140 0.000 1.259 447 T HN 0.707 nan 8.240 nan 0.000 0.520 448 W N 1.292 122.650 121.300 0.096 0.000 2.331 448 W HA -0.167 4.514 4.660 0.036 0.000 0.291 448 W C 0.587 177.187 176.519 0.136 0.000 1.214 448 W CA 1.618 59.042 57.345 0.133 0.000 1.228 448 W CB -0.342 29.183 29.460 0.108 0.000 1.135 448 W HN 0.638 nan 8.180 nan 0.000 0.537 449 N N 0.071 118.884 118.700 0.189 0.000 2.461 449 N HA -0.072 4.690 4.740 0.038 0.000 0.188 449 N C 0.796 176.316 175.510 0.018 0.000 1.134 449 N CA 1.304 54.410 53.050 0.094 0.000 0.878 449 N CB 0.042 38.608 38.487 0.131 0.000 0.972 449 N HN 0.124 nan 8.380 nan 0.000 0.456 450 S N -1.322 114.378 115.700 -0.000 0.000 2.952 450 S HA 0.292 4.785 4.470 0.038 0.000 0.251 450 S C 1.199 175.763 174.600 -0.061 0.000 1.021 450 S CA -0.465 57.716 58.200 -0.032 0.000 1.067 450 S CB -0.322 62.877 63.200 -0.003 0.000 1.002 450 S HN 0.040 nan 8.310 nan 0.000 0.574 451 L N 0.787 121.962 121.223 -0.081 0.000 2.141 451 L HA 0.124 4.487 4.340 0.038 0.000 0.209 451 L C 1.403 178.110 176.870 -0.272 0.000 1.094 451 L CA 0.784 55.609 54.840 -0.025 0.000 0.763 451 L CB -0.320 41.784 42.059 0.076 0.000 0.908 451 L HN 0.357 nan 8.230 nan 0.000 0.437 452 K N 0.962 120.988 120.400 -0.624 0.000 2.491 452 K HA -0.161 4.182 4.320 0.038 0.000 0.279 452 K C 0.080 176.366 176.600 -0.523 0.000 1.026 452 K CA 0.663 56.299 56.287 -1.086 0.000 1.070 452 K CB 0.239 32.206 32.500 -0.888 0.000 0.887 452 K HN 0.087 nan 8.250 nan 0.000 0.481 453 D N 1.241 121.361 120.400 -0.467 0.000 3.077 453 D HA -0.157 4.506 4.640 0.038 0.000 0.212 453 D C -0.645 175.640 176.300 -0.025 0.000 1.125 453 D CA 1.114 55.011 54.000 -0.173 0.000 0.970 453 D CB -0.459 40.251 40.800 -0.150 0.000 1.110 453 D HN 0.532 nan 8.370 nan 0.000 0.419 454 K N 0.372 120.814 120.400 0.069 0.000 2.177 454 K HA 0.487 4.830 4.320 0.038 0.000 0.238 454 K C 0.754 177.482 176.600 0.212 0.000 1.015 454 K CA -0.419 55.949 56.287 0.134 0.000 0.922 454 K CB 0.905 33.480 32.500 0.124 0.000 1.127 454 K HN -0.025 nan 8.250 nan 0.000 0.469 455 K N 0.981 121.419 120.400 0.063 0.000 2.183 455 K HA 0.262 4.604 4.320 0.038 0.000 0.274 455 K C -0.184 176.303 176.600 -0.190 0.000 1.009 455 K CA -0.392 55.885 56.287 -0.018 0.000 0.888 455 K CB 1.268 33.749 32.500 -0.032 0.000 1.078 455 K HN 0.678 nan 8.250 nan 0.000 0.459 456 S N 0.602 116.111 115.700 -0.318 0.000 2.566 456 S HA 0.556 5.049 4.470 0.038 0.000 0.298 456 S C -0.577 173.832 174.600 -0.319 0.000 1.083 456 S CA -0.888 56.998 58.200 -0.524 0.000 0.978 456 S CB 1.116 63.622 63.200 -1.156 0.000 1.073 456 S HN 0.604 nan 8.310 nan 0.000 0.491 457 c N 3.438 121.794 118.600 -0.407 0.000 2.322 457 c HA 0.642 5.235 4.570 0.038 0.000 0.324 457 c C -0.326 173.621 174.090 -0.238 0.000 1.249 457 c CA -0.614 55.575 56.329 -0.233 0.000 1.453 457 c CB -0.550 41.822 42.510 -0.229 0.000 2.145 457 c HN 0.895 nan 8.230 nan 0.000 0.466 458 H N 1.209 120.381 119.070 0.170 0.000 2.569 458 H HA 0.271 4.852 4.556 0.040 0.000 0.357 458 H C 1.010 176.415 175.328 0.128 0.000 1.153 458 H CA -0.074 56.121 56.048 0.245 0.000 1.193 458 H CB 1.911 31.886 29.762 0.356 0.000 1.602 458 H HN 0.693 nan 8.280 nan 0.000 0.523 459 T N -0.021 114.635 114.554 0.171 0.000 2.788 459 T HA 0.167 4.540 4.350 0.038 0.000 0.268 459 T C 0.816 175.458 174.700 -0.096 0.000 1.044 459 T CA 0.737 62.786 62.100 -0.084 0.000 1.139 459 T CB 0.175 68.881 68.868 -0.270 0.000 0.867 459 T HN 0.773 nan 8.240 nan 0.000 0.454 460 A N -0.476 122.383 122.820 0.064 0.000 2.583 460 A HA 0.508 4.850 4.320 0.038 0.000 0.300 460 A C -0.645 176.905 177.584 -0.057 0.000 0.966 460 A CA -0.807 51.283 52.037 0.088 0.000 0.673 460 A CB 0.326 19.465 19.000 0.232 0.000 1.297 460 A HN 0.324 nan 8.150 nan 0.000 0.418 461 V N 2.224 121.957 119.914 -0.301 0.000 2.928 461 V HA 0.249 4.391 4.120 0.038 0.000 0.307 461 V C 1.149 176.936 176.094 -0.511 0.000 1.105 461 V CA 2.063 63.843 62.300 -0.866 0.000 1.223 461 V CB 0.545 31.824 31.823 -0.907 0.000 0.930 461 V HN 1.181 nan 8.190 nan 0.000 0.499 462 D N 0.709 120.736 120.400 -0.621 0.000 2.911 462 D HA -0.156 4.507 4.640 0.038 0.000 0.199 462 D C 0.643 176.822 176.300 -0.201 0.000 1.041 462 D CA 1.386 55.263 54.000 -0.205 0.000 1.013 462 D CB -0.495 40.239 40.800 -0.108 0.000 1.093 462 D HN 0.713 nan 8.370 nan 0.000 0.431 463 R N -0.052 120.349 120.500 -0.165 0.000 2.577 463 R HA 0.460 4.823 4.340 0.038 0.000 0.269 463 R C 1.569 177.913 176.300 0.072 0.000 1.084 463 R CA 0.163 56.151 56.100 -0.186 0.000 1.163 463 R CB 0.508 30.697 30.300 -0.184 0.000 1.100 463 R HN -0.050 nan 8.270 nan 0.000 0.547 464 T N 1.052 115.677 114.554 0.119 0.000 2.612 464 T HA -0.175 4.198 4.350 0.038 0.000 0.259 464 T C 1.764 176.579 174.700 0.192 0.000 1.065 464 T CA 1.816 64.027 62.100 0.186 0.000 1.167 464 T CB -0.210 68.718 68.868 0.100 0.000 0.863 464 T HN 0.731 nan 8.240 nan 0.000 0.407 465 A N 0.919 123.919 122.820 0.299 0.000 1.968 465 A HA 0.253 4.595 4.320 0.038 0.000 0.217 465 A C 2.459 180.227 177.584 0.307 0.000 1.169 465 A CA 1.564 53.797 52.037 0.327 0.000 0.638 465 A CB -0.970 18.338 19.000 0.513 0.000 0.812 465 A HN 0.526 nan 8.150 nan 0.000 0.446 466 G N -3.138 105.833 108.800 0.285 0.000 2.712 466 G HA2 0.064 4.047 3.960 0.038 0.000 0.212 466 G HA3 0.064 4.047 3.960 0.038 0.000 0.212 466 G C 1.077 176.236 174.900 0.433 0.000 1.142 466 G CA 0.811 46.119 45.100 0.348 0.000 0.789 466 G HN 0.614 nan 8.290 nan 0.000 0.535 467 W N -0.578 120.748 121.300 0.044 0.000 5.276 467 W HA 0.060 4.745 4.660 0.042 0.000 0.176 467 W C 1.277 177.729 176.519 -0.113 0.000 1.298 467 W CA 0.112 57.416 57.345 -0.068 0.000 2.054 467 W CB -0.332 29.056 29.460 -0.119 0.000 0.717 467 W HN 0.030 nan 8.180 nan 0.000 1.057 468 N N 1.760 120.531 118.700 0.118 0.000 2.069 468 N HA -0.184 4.578 4.740 0.038 0.000 0.191 468 N C 1.539 177.019 175.510 -0.050 0.000 1.031 468 N CA 2.321 55.395 53.050 0.039 0.000 0.852 468 N CB -0.701 37.893 38.487 0.178 0.000 1.018 468 N HN 0.085 nan 8.380 nan 0.000 0.423 469 I N 1.566 122.144 120.570 0.013 0.000 2.133 469 I HA -0.133 4.060 4.170 0.038 0.000 0.238 469 I C -0.666 175.405 176.117 -0.077 0.000 1.074 469 I CA 1.291 62.591 61.300 0.000 0.000 1.342 469 I CB -2.354 35.665 38.000 0.032 0.000 1.053 469 I HN 0.105 nan 8.210 nan 0.000 0.404 470 P HA -0.123 nan 4.420 nan 0.000 0.217 470 P C 1.895 179.009 177.300 -0.311 0.000 1.151 470 P CA 1.383 64.373 63.100 -0.183 0.000 0.828 470 P CB -0.044 31.269 31.700 -0.645 0.000 0.788 471 M N -0.427 118.847 119.600 -0.544 0.000 2.200 471 M HA 0.027 4.529 4.480 0.038 0.000 0.265 471 M C 2.418 178.484 176.300 -0.390 0.000 1.066 471 M CA 1.621 56.525 55.300 -0.660 0.000 1.127 471 M CB -2.209 29.615 32.600 -1.292 0.000 1.379 471 M HN -0.020 nan 8.290 nan 0.000 0.420 472 G N 0.396 109.029 108.800 -0.279 0.000 2.421 472 G HA2 -0.157 3.826 3.960 0.038 0.000 0.216 472 G HA3 -0.157 3.826 3.960 0.038 0.000 0.216 472 G C 1.669 176.512 174.900 -0.094 0.000 1.171 472 G CA 0.486 45.496 45.100 -0.150 0.000 0.775 472 G HN 0.408 nan 8.290 nan 0.000 0.543 473 L N -0.054 121.137 121.223 -0.054 0.000 2.083 473 L HA -0.014 4.349 4.340 0.038 0.000 0.209 473 L C 2.773 179.654 176.870 0.020 0.000 1.083 473 L CA 0.708 55.569 54.840 0.035 0.000 0.752 473 L CB -0.285 41.859 42.059 0.142 0.000 0.899 473 L HN 0.186 nan 8.230 nan 0.000 0.433 474 I N -1.422 119.075 120.570 -0.123 0.000 2.500 474 I HA -0.196 3.996 4.170 0.038 0.000 0.252 474 I C 2.355 178.289 176.117 -0.305 0.000 1.142 474 I CA 0.535 61.617 61.300 -0.365 0.000 1.451 474 I CB 0.008 37.565 38.000 -0.740 0.000 1.093 474 I HN -0.028 nan 8.210 nan 0.000 0.430 475 V N 1.151 120.949 119.914 -0.194 0.000 2.307 475 V HA -0.271 3.872 4.120 0.038 0.000 0.245 475 V C 2.160 178.213 176.094 -0.069 0.000 1.045 475 V CA 1.887 64.127 62.300 -0.100 0.000 1.024 475 V CB -0.708 31.096 31.823 -0.031 0.000 0.651 475 V HN 0.435 nan 8.190 nan 0.000 0.449 476 N N 0.862 119.530 118.700 -0.053 0.000 2.025 476 N HA -0.212 4.550 4.740 0.038 0.000 0.194 476 N C 1.833 177.335 175.510 -0.014 0.000 1.044 476 N CA 1.860 54.895 53.050 -0.025 0.000 0.851 476 N CB -0.513 37.967 38.487 -0.013 0.000 1.036 476 N HN 0.724 nan 8.380 nan 0.000 0.422 477 Q N -1.289 118.509 119.800 -0.004 0.000 2.515 477 Q HA 0.098 4.461 4.340 0.038 0.000 0.212 477 Q C 0.922 176.923 176.000 0.001 0.000 0.970 477 Q CA 0.844 56.659 55.803 0.019 0.000 0.941 477 Q CB 0.027 28.812 28.738 0.079 0.000 0.998 477 Q HN 0.106 nan 8.270 nan 0.000 0.518 478 T N -0.850 113.682 114.554 -0.036 0.000 3.001 478 T HA 0.244 4.617 4.350 0.038 0.000 0.251 478 T C 1.263 175.955 174.700 -0.013 0.000 1.040 478 T CA 0.666 62.752 62.100 -0.024 0.000 0.985 478 T CB 0.189 69.014 68.868 -0.071 0.000 1.011 478 T HN 0.631 nan 8.240 nan 0.000 0.509 479 G N 1.423 110.212 108.800 -0.018 0.000 2.257 479 G HA2 -0.268 3.715 3.960 0.038 0.000 0.267 479 G HA3 -0.268 3.715 3.960 0.038 0.000 0.267 479 G C 0.399 175.290 174.900 -0.015 0.000 0.984 479 G CA 0.762 45.855 45.100 -0.012 0.000 0.626 479 G HN 0.759 nan 8.290 nan 0.000 0.540 480 S N -1.302 114.385 115.700 -0.022 0.000 2.489 480 S HA 0.477 4.969 4.470 0.038 0.000 0.291 480 S C 1.170 175.751 174.600 -0.031 0.000 1.151 480 S CA 0.187 58.371 58.200 -0.026 0.000 1.082 480 S CB 1.355 64.542 63.200 -0.022 0.000 1.019 480 S HN 0.612 nan 8.310 nan 0.000 0.492 481 c N 4.182 122.757 118.600 -0.041 0.000 2.573 481 c HA 0.383 4.976 4.570 0.038 0.000 0.273 481 c C 1.914 175.873 174.090 -0.217 0.000 1.346 481 c CA 0.346 56.645 56.329 -0.051 0.000 1.702 481 c CB -2.004 40.481 42.510 -0.042 0.000 1.751 481 c HN 0.885 nan 8.230 nan 0.000 0.583 482 A N 0.371 123.084 122.820 -0.178 0.000 2.503 482 A HA 0.226 4.569 4.320 0.038 0.000 0.263 482 A C 1.259 178.694 177.584 -0.247 0.000 1.360 482 A CA -0.346 51.540 52.037 -0.250 0.000 0.969 482 A CB -1.116 17.815 19.000 -0.115 0.000 1.000 482 A HN 0.749 nan 8.150 nan 0.000 0.530 483 F N 0.276 120.221 119.950 -0.008 0.000 2.406 483 F HA -0.274 4.276 4.527 0.038 0.000 0.297 483 F C 1.392 177.247 175.800 0.091 0.000 1.059 483 F CA 0.990 58.973 58.000 -0.028 0.000 1.458 483 F CB -0.563 38.363 39.000 -0.123 0.000 1.107 483 F HN 0.437 nan 8.300 nan 0.000 0.582 484 D N 0.503 120.989 120.400 0.143 0.000 2.355 484 D HA -0.098 4.565 4.640 0.038 0.000 0.218 484 D C 1.133 177.536 176.300 0.171 0.000 1.004 484 D CA 0.567 54.710 54.000 0.240 0.000 0.880 484 D CB -0.381 40.488 40.800 0.114 0.000 0.911 484 D HN 0.583 nan 8.370 nan 0.000 0.528 485 E N -1.356 118.913 120.200 0.115 0.000 2.526 485 E HA 0.134 4.506 4.350 0.038 0.000 0.208 485 E C 0.690 177.340 176.600 0.084 0.000 0.997 485 E CA -0.383 56.066 56.400 0.082 0.000 0.961 485 E CB 0.159 29.875 29.700 0.026 0.000 1.030 485 E HN 0.084 nan 8.360 nan 0.000 0.483 486 F N 0.203 120.104 119.950 -0.080 0.000 2.187 486 F HA 0.132 4.678 4.527 0.032 0.000 0.295 486 F C 0.259 175.869 175.800 -0.318 0.000 1.091 486 F CA 0.716 58.557 58.000 -0.265 0.000 1.308 486 F CB 0.379 39.111 39.000 -0.447 0.000 1.030 486 F HN -0.185 nan 8.300 nan 0.000 0.487 487 F N 0.197 120.245 119.950 0.165 0.000 2.397 487 F HA 0.229 4.775 4.527 0.031 0.000 0.331 487 F C 1.712 177.542 175.800 0.050 0.000 1.090 487 F CA -0.294 57.754 58.000 0.079 0.000 1.065 487 F CB 1.096 40.228 39.000 0.220 0.000 1.184 487 F HN -0.105 nan 8.300 nan 0.000 0.499 488 S N 1.149 116.973 115.700 0.207 0.000 2.355 488 S HA -0.023 4.469 4.470 0.038 0.000 0.222 488 S C 0.295 174.981 174.600 0.143 0.000 1.031 488 S CA 0.765 59.035 58.200 0.117 0.000 0.993 488 S CB -0.188 63.051 63.200 0.065 0.000 0.859 488 S HN 0.739 nan 8.310 nan 0.000 0.453 489 Q N -0.725 119.174 119.800 0.166 0.000 2.462 489 Q HA 0.732 5.094 4.340 0.038 0.000 0.285 489 Q C -1.647 174.443 176.000 0.150 0.000 1.035 489 Q CA -0.707 55.182 55.803 0.143 0.000 0.799 489 Q CB 2.571 31.361 28.738 0.087 0.000 1.452 489 Q HN 0.366 nan 8.270 nan 0.000 0.404 490 S N -0.209 115.585 115.700 0.155 0.000 2.615 490 S HA 0.470 4.963 4.470 0.038 0.000 0.269 490 S C -1.672 173.028 174.600 0.166 0.000 1.161 490 S CA -0.676 57.621 58.200 0.162 0.000 0.817 490 S CB 1.578 64.962 63.200 0.306 0.000 1.131 490 S HN 0.716 nan 8.310 nan 0.000 0.467 491 c N 2.301 121.007 118.600 0.178 0.000 2.264 491 c HA 0.825 5.418 4.570 0.038 0.000 0.322 491 c C 0.112 174.376 174.090 0.289 0.000 1.210 491 c CA -0.168 56.279 56.329 0.197 0.000 1.539 491 c CB -1.332 41.281 42.510 0.171 0.000 2.167 491 c HN 0.904 nan 8.230 nan 0.000 0.463 492 A N 7.974 130.937 122.820 0.240 0.000 2.842 492 A HA 0.622 4.964 4.320 0.038 0.000 0.339 492 A C -2.669 174.955 177.584 0.068 0.000 1.177 492 A CA -1.161 50.985 52.037 0.181 0.000 0.797 492 A CB 0.111 19.166 19.000 0.090 0.000 1.094 492 A HN 0.710 nan 8.150 nan 0.000 0.474 493 P HA 0.135 nan 4.420 nan 0.000 0.259 493 P C 1.236 178.555 177.300 0.032 0.000 1.163 493 P CA 2.543 65.719 63.100 0.127 0.000 0.760 493 P CB 0.574 32.456 31.700 0.304 0.000 0.762 494 G N 1.571 110.374 108.800 0.004 0.000 2.195 494 G HA2 -0.105 3.878 3.960 0.038 0.000 0.224 494 G HA3 -0.105 3.878 3.960 0.038 0.000 0.224 494 G C 0.399 175.253 174.900 -0.077 0.000 0.990 494 G CA -0.011 45.067 45.100 -0.038 0.000 0.639 494 G HN 0.837 nan 8.290 nan 0.000 0.514 495 A N 0.006 122.780 122.820 -0.078 0.000 2.257 495 A HA 0.596 4.939 4.320 0.038 0.000 0.289 495 A C 0.328 177.914 177.584 0.003 0.000 1.095 495 A CA 0.460 52.466 52.037 -0.052 0.000 0.836 495 A CB 0.358 19.336 19.000 -0.037 0.000 1.111 495 A HN 0.504 nan 8.150 nan 0.000 0.497 496 D N 0.452 120.866 120.400 0.024 0.000 2.451 496 D HA 0.107 4.769 4.640 0.038 0.000 0.254 496 D C -1.549 174.773 176.300 0.038 0.000 1.204 496 D CA -1.318 52.700 54.000 0.030 0.000 0.896 496 D CB 0.705 41.528 40.800 0.038 0.000 1.136 496 D HN 0.065 nan 8.370 nan 0.000 0.499 497 P HA -0.197 nan 4.420 nan 0.000 0.218 497 P C 0.622 177.946 177.300 0.039 0.000 1.147 497 P CA 1.824 64.944 63.100 0.034 0.000 0.827 497 P CB 0.004 31.717 31.700 0.023 0.000 0.778 498 K N -1.375 119.047 120.400 0.037 0.000 2.372 498 K HA 0.199 4.541 4.320 0.038 0.000 0.200 498 K C 0.519 177.146 176.600 0.046 0.000 1.022 498 K CA -0.203 56.106 56.287 0.038 0.000 1.125 498 K CB 0.077 32.594 32.500 0.029 0.000 0.855 498 K HN 0.073 nan 8.250 nan 0.000 0.524 499 S N 0.386 116.120 115.700 0.057 0.000 2.693 499 S HA 0.294 4.787 4.470 0.038 0.000 0.276 499 S C 0.854 175.506 174.600 0.088 0.000 1.192 499 S CA -0.919 57.324 58.200 0.070 0.000 0.994 499 S CB 1.692 64.941 63.200 0.082 0.000 1.012 499 S HN 0.253 nan 8.310 nan 0.000 0.550 500 R N -0.151 120.410 120.500 0.101 0.000 2.159 500 R HA 0.041 4.403 4.340 0.038 0.000 0.237 500 R C 1.689 178.083 176.300 0.156 0.000 1.131 500 R CA 1.317 57.489 56.100 0.120 0.000 0.982 500 R CB -0.856 29.520 30.300 0.128 0.000 0.868 500 R HN 0.603 nan 8.270 nan 0.000 0.453 501 L N -0.748 120.581 121.223 0.176 0.000 2.551 501 L HA -0.110 4.252 4.340 0.038 0.000 0.228 501 L C 1.315 178.281 176.870 0.160 0.000 1.153 501 L CA 0.366 55.330 54.840 0.206 0.000 0.851 501 L CB 0.108 42.305 42.059 0.231 0.000 0.959 501 L HN 0.295 nan 8.230 nan 0.000 0.451 502 c N -1.456 117.219 118.600 0.125 0.000 3.336 502 c HA 0.320 4.913 4.570 0.038 0.000 0.291 502 c C 2.662 176.815 174.090 0.104 0.000 1.363 502 c CA -0.114 56.280 56.329 0.108 0.000 1.737 502 c CB -0.190 42.367 42.510 0.080 0.000 2.274 502 c HN 0.546 nan 8.230 nan 0.000 0.663 503 A N 0.837 123.719 122.820 0.104 0.000 2.032 503 A HA -0.116 4.226 4.320 0.038 0.000 0.221 503 A C 1.788 179.426 177.584 0.090 0.000 1.165 503 A CA 1.592 53.681 52.037 0.088 0.000 0.645 503 A CB -0.384 18.666 19.000 0.083 0.000 0.807 503 A HN 0.646 nan 8.150 nan 0.000 0.453 504 L N -1.037 120.248 121.223 0.104 0.000 2.640 504 L HA 0.100 4.463 4.340 0.038 0.000 0.230 504 L C 0.196 177.182 176.870 0.195 0.000 1.123 504 L CA -0.665 54.238 54.840 0.105 0.000 0.900 504 L CB -0.070 42.015 42.059 0.043 0.000 1.146 504 L HN 0.263 nan 8.230 nan 0.000 0.484 505 c N 0.634 119.348 118.600 0.190 0.000 2.652 505 c HA 0.362 4.955 4.570 0.038 0.000 0.412 505 c C 1.686 175.859 174.090 0.137 0.000 1.294 505 c CA -0.017 56.445 56.329 0.223 0.000 2.127 505 c CB 1.003 43.605 42.510 0.154 0.000 2.691 505 c HN 0.545 nan 8.230 nan 0.000 0.615 506 A N 1.635 124.474 122.820 0.032 0.000 2.324 506 A HA 0.583 4.926 4.320 0.038 0.000 0.220 506 A C 1.116 178.652 177.584 -0.081 0.000 1.209 506 A CA 0.957 52.957 52.037 -0.062 0.000 0.918 506 A CB -0.688 18.175 19.000 -0.229 0.000 0.959 506 A HN 2.059 nan 8.150 nan 0.000 0.507 507 G N 0.797 109.553 108.800 -0.074 0.000 2.645 507 G HA2 -0.082 3.901 3.960 0.038 0.000 0.239 507 G HA3 -0.082 3.901 3.960 0.038 0.000 0.239 507 G C -0.405 174.443 174.900 -0.086 0.000 1.331 507 G CA 0.127 45.192 45.100 -0.059 0.000 0.890 507 G HN 1.061 nan 8.290 nan 0.000 0.572 508 D N -0.802 119.562 120.400 -0.059 0.000 2.478 508 D HA 0.488 5.150 4.640 0.038 0.000 0.263 508 D C 1.141 177.413 176.300 -0.046 0.000 1.153 508 D CA 0.199 54.167 54.000 -0.054 0.000 1.038 508 D CB 0.154 40.934 40.800 -0.034 0.000 1.120 508 D HN 0.350 nan 8.370 nan 0.000 0.564 509 D N -0.406 119.974 120.400 -0.033 0.000 3.866 509 D HA -0.288 4.374 4.640 0.038 0.000 0.210 509 D C 1.374 177.663 176.300 -0.018 0.000 1.279 509 D CA 2.095 56.083 54.000 -0.020 0.000 0.868 509 D CB -0.105 40.690 40.800 -0.009 0.000 0.938 509 D HN 0.594 nan 8.370 nan 0.000 0.571 510 Q N -1.118 118.672 119.800 -0.017 0.000 2.280 510 Q HA 0.297 4.660 4.340 0.038 0.000 0.201 510 Q C 1.238 177.229 176.000 -0.014 0.000 0.890 510 Q CA 0.497 56.293 55.803 -0.012 0.000 0.947 510 Q CB 1.076 29.809 28.738 -0.009 0.000 1.081 510 Q HN 0.454 nan 8.270 nan 0.000 0.502 511 G N 1.031 109.818 108.800 -0.022 0.000 2.159 511 G HA2 -0.267 3.715 3.960 0.038 0.000 0.256 511 G HA3 -0.267 3.715 3.960 0.038 0.000 0.256 511 G C 0.167 175.058 174.900 -0.015 0.000 0.977 511 G CA 0.022 45.110 45.100 -0.019 0.000 0.652 511 G HN 0.252 nan 8.290 nan 0.000 0.531 512 L N -0.318 120.894 121.223 -0.017 0.000 2.439 512 L HA 0.498 4.861 4.340 0.038 0.000 0.259 512 L C 1.039 177.897 176.870 -0.020 0.000 1.129 512 L CA -0.003 54.828 54.840 -0.015 0.000 0.803 512 L CB 0.555 42.605 42.059 -0.014 0.000 1.161 512 L HN 0.092 nan 8.230 nan 0.000 0.462 513 D N -0.075 120.314 120.400 -0.018 0.000 3.041 513 D HA -0.173 4.490 4.640 0.038 0.000 0.220 513 D C 0.272 176.561 176.300 -0.018 0.000 1.157 513 D CA 0.936 54.922 54.000 -0.024 0.000 0.876 513 D CB -0.781 39.998 40.800 -0.035 0.000 1.107 513 D HN 0.505 nan 8.370 nan 0.000 0.422 514 K N -0.160 120.235 120.400 -0.008 0.000 2.473 514 K HA 0.072 4.415 4.320 0.038 0.000 0.277 514 K C 0.909 177.519 176.600 0.017 0.000 1.052 514 K CA 0.916 57.207 56.287 0.006 0.000 1.114 514 K CB 0.055 32.563 32.500 0.014 0.000 0.869 514 K HN 0.434 nan 8.250 nan 0.000 0.481 515 c N 2.744 121.364 118.600 0.034 0.000 4.392 515 c HA -0.167 4.426 4.570 0.038 0.000 0.280 515 c C 0.415 174.520 174.090 0.025 0.000 1.381 515 c CA 0.281 56.641 56.329 0.052 0.000 1.871 515 c CB -2.654 39.888 42.510 0.052 0.000 1.323 515 c HN 0.667 nan 8.230 nan 0.000 0.772 516 V N -0.903 119.006 119.914 -0.009 0.000 2.715 516 V HA 0.522 4.664 4.120 0.038 0.000 0.299 516 V C -1.481 174.557 176.094 -0.093 0.000 1.054 516 V CA -0.861 61.409 62.300 -0.051 0.000 1.077 516 V CB 0.679 32.455 31.823 -0.080 0.000 0.972 516 V HN 0.322 nan 8.190 nan 0.000 0.484 517 P HA 0.290 nan 4.420 nan 0.000 0.220 517 P C -1.034 175.868 177.300 -0.664 0.000 1.806 517 P CA 0.160 63.151 63.100 -0.183 0.000 0.976 517 P CB -0.634 31.076 31.700 0.016 0.000 1.952 518 N N -1.882 116.252 118.700 -0.943 0.000 2.823 518 N HA 0.103 4.866 4.740 0.038 0.000 0.251 518 N C 0.546 175.634 175.510 -0.704 0.000 1.392 518 N CA -0.792 51.710 53.050 -0.913 0.000 0.864 518 N CB 0.109 38.373 38.487 -0.371 0.000 1.481 518 N HN -0.193 nan 8.380 nan 0.000 0.508 519 S N -0.775 114.745 115.700 -0.300 0.000 2.537 519 S HA -0.123 4.369 4.470 0.038 0.000 0.240 519 S C 1.184 175.784 174.600 0.000 0.000 0.981 519 S CA 0.421 58.636 58.200 0.024 0.000 0.948 519 S CB -0.371 62.918 63.200 0.149 0.000 0.759 519 S HN 0.496 nan 8.310 nan 0.000 0.531 520 K N 1.546 121.908 120.400 -0.064 0.000 2.063 520 K HA 0.010 4.353 4.320 0.038 0.000 0.208 520 K C 0.954 177.529 176.600 -0.041 0.000 1.048 520 K CA 1.183 57.444 56.287 -0.044 0.000 0.928 520 K CB -0.762 31.703 32.500 -0.058 0.000 0.713 520 K HN 0.695 nan 8.250 nan 0.000 0.442 521 E N 1.923 122.096 120.200 -0.044 0.000 2.351 521 E HA -0.040 4.333 4.350 0.038 0.000 0.266 521 E C 0.899 177.494 176.600 -0.008 0.000 1.031 521 E CA 0.249 56.638 56.400 -0.017 0.000 0.911 521 E CB 0.992 30.711 29.700 0.032 0.000 0.986 521 E HN 0.072 nan 8.360 nan 0.000 0.446 522 K N 3.731 124.039 120.400 -0.154 0.000 2.113 522 K HA -0.201 4.141 4.320 0.038 0.000 0.208 522 K C 0.147 176.595 176.600 -0.254 0.000 1.047 522 K CA 1.394 57.500 56.287 -0.302 0.000 0.928 522 K CB -0.090 32.044 32.500 -0.609 0.000 0.716 522 K HN 0.609 nan 8.250 nan 0.000 0.446 523 Y N -0.455 119.855 120.300 0.017 0.000 2.683 523 Y HA 0.151 4.725 4.550 0.041 0.000 0.297 523 Y C -0.259 175.686 175.900 0.075 0.000 1.147 523 Y CA -1.212 56.885 58.100 -0.004 0.000 1.274 523 Y CB -0.725 37.718 38.460 -0.028 0.000 1.143 523 Y HN 0.046 nan 8.280 nan 0.000 0.527 524 Y N 1.022 121.385 120.300 0.105 0.000 2.326 524 Y HA 0.509 5.084 4.550 0.041 0.000 0.333 524 Y C 1.045 176.999 175.900 0.089 0.000 1.240 524 Y CA 0.506 58.660 58.100 0.090 0.000 1.365 524 Y CB 0.399 38.895 38.460 0.060 0.000 1.289 524 Y HN 0.431 nan 8.280 nan 0.000 0.548 525 G N 3.405 111.561 108.800 -1.072 0.000 2.752 525 G HA2 -0.357 3.626 3.960 0.038 0.000 0.234 525 G HA3 -0.357 3.626 3.960 0.038 0.000 0.234 525 G C -0.080 174.640 174.900 -0.300 0.000 1.367 525 G CA 0.247 44.848 45.100 -0.833 0.000 0.879 525 G HN 0.782 nan 8.290 nan 0.000 0.563 526 Y N 0.153 120.405 120.300 -0.080 0.000 2.128 526 Y HA -0.093 4.479 4.550 0.037 0.000 0.284 526 Y C 3.470 179.416 175.900 0.075 0.000 1.154 526 Y CA 2.556 60.656 58.100 -0.000 0.000 1.149 526 Y CB -0.961 37.479 38.460 -0.034 0.000 0.976 526 Y HN 0.559 nan 8.280 nan 0.000 0.505 527 T N -0.825 113.889 114.554 0.266 0.000 2.904 527 T HA -0.080 4.293 4.350 0.038 0.000 0.267 527 T C 2.225 177.050 174.700 0.210 0.000 1.059 527 T CA 1.229 63.520 62.100 0.319 0.000 1.137 527 T CB -0.793 68.278 68.868 0.337 0.000 0.879 527 T HN 0.566 nan 8.240 nan 0.000 0.467 528 G N 1.085 109.959 108.800 0.123 0.000 2.394 528 G HA2 0.042 4.025 3.960 0.038 0.000 0.215 528 G HA3 0.042 4.025 3.960 0.038 0.000 0.215 528 G C 1.833 176.778 174.900 0.074 0.000 1.165 528 G CA 0.764 45.919 45.100 0.091 0.000 0.784 528 G HN 0.543 nan 8.290 nan 0.000 0.535 529 A N 0.549 123.408 122.820 0.065 0.000 1.877 529 A HA 0.026 4.368 4.320 0.038 0.000 0.216 529 A C 2.183 179.758 177.584 -0.014 0.000 1.186 529 A CA 1.650 53.696 52.037 0.016 0.000 0.620 529 A CB -0.646 18.390 19.000 0.060 0.000 0.822 529 A HN 0.370 nan 8.150 nan 0.000 0.443 530 F N 0.666 120.582 119.950 -0.056 0.000 2.126 530 F HA -0.163 4.382 4.527 0.031 0.000 0.299 530 F C 2.349 178.069 175.800 -0.133 0.000 1.096 530 F CA 1.958 59.922 58.000 -0.060 0.000 1.255 530 F CB -0.311 38.710 39.000 0.036 0.000 0.997 530 F HN 0.231 nan 8.300 nan 0.000 0.479 531 R N -0.430 119.799 120.500 -0.452 0.000 2.120 531 R HA -0.212 4.151 4.340 0.038 0.000 0.234 531 R C 2.566 178.528 176.300 -0.563 0.000 1.123 531 R CA 1.531 57.073 56.100 -0.931 0.000 0.975 531 R CB -1.141 28.284 30.300 -1.458 0.000 0.866 531 R HN 0.548 nan 8.270 nan 0.000 0.446 532 c N 0.445 118.714 118.600 -0.553 0.000 2.425 532 c HA -0.059 4.534 4.570 0.038 0.000 0.277 532 c C 2.508 176.300 174.090 -0.496 0.000 1.280 532 c CA 0.716 56.540 56.329 -0.841 0.000 1.744 532 c CB -1.016 41.005 42.510 -0.815 0.000 1.989 532 c HN 0.651 nan 8.230 nan 0.000 0.491 533 L N 2.035 123.031 121.223 -0.379 0.000 2.072 533 L HA 0.216 4.578 4.340 0.038 0.000 0.205 533 L C 2.643 179.389 176.870 -0.208 0.000 1.079 533 L CA 2.422 57.105 54.840 -0.261 0.000 0.752 533 L CB -0.947 40.990 42.059 -0.202 0.000 0.906 533 L HN 0.297 nan 8.230 nan 0.000 0.436 534 A N -0.835 121.801 122.820 -0.307 0.000 2.019 534 A HA -0.188 4.155 4.320 0.038 0.000 0.219 534 A C 2.070 179.632 177.584 -0.037 0.000 1.164 534 A CA 1.787 53.758 52.037 -0.110 0.000 0.644 534 A CB -0.574 18.379 19.000 -0.079 0.000 0.805 534 A HN 0.650 nan 8.150 nan 0.000 0.449 535 E N -0.775 119.363 120.200 -0.103 0.000 2.479 535 E HA 0.022 4.395 4.350 0.038 0.000 0.193 535 E C -0.493 176.063 176.600 -0.073 0.000 1.049 535 E CA 0.167 56.536 56.400 -0.051 0.000 0.870 535 E CB 0.148 29.824 29.700 -0.041 0.000 0.944 535 E HN 0.437 nan 8.360 nan 0.000 0.492 536 D N -0.480 119.856 120.400 -0.107 0.000 3.041 536 D HA -0.161 4.502 4.640 0.038 0.000 0.220 536 D C 0.987 177.223 176.300 -0.107 0.000 1.157 536 D CA 0.394 54.337 54.000 -0.095 0.000 0.876 536 D CB -1.292 39.472 40.800 -0.061 0.000 1.107 536 D HN 0.130 nan 8.370 nan 0.000 0.422 537 V N -0.536 119.277 119.914 -0.168 0.000 2.379 537 V HA 0.027 4.170 4.120 0.038 0.000 0.245 537 V C 1.759 177.752 176.094 -0.168 0.000 1.044 537 V CA 2.058 64.254 62.300 -0.174 0.000 1.036 537 V CB 0.144 31.781 31.823 -0.310 0.000 0.664 537 V HN 0.367 nan 8.190 nan 0.000 0.453 538 G N -1.616 107.058 108.800 -0.210 0.000 2.568 538 G HA2 0.402 4.385 3.960 0.038 0.000 0.313 538 G HA3 0.402 4.385 3.960 0.038 0.000 0.313 538 G C -0.306 174.506 174.900 -0.147 0.000 1.227 538 G CA -0.178 44.815 45.100 -0.177 0.000 0.979 538 G HN 0.081 nan 8.290 nan 0.000 0.486 539 D N -1.390 118.931 120.400 -0.131 0.000 2.301 539 D HA 0.088 4.751 4.640 0.038 0.000 0.206 539 D C 0.508 176.734 176.300 -0.123 0.000 0.979 539 D CA 0.753 54.695 54.000 -0.097 0.000 0.874 539 D CB 1.289 42.056 40.800 -0.055 0.000 0.968 539 D HN 0.145 nan 8.370 nan 0.000 0.510 540 V N -0.348 119.434 119.914 -0.220 0.000 3.087 540 V HA 0.709 4.852 4.120 0.038 0.000 0.306 540 V C -1.841 173.962 176.094 -0.485 0.000 1.187 540 V CA -0.744 61.359 62.300 -0.329 0.000 0.999 540 V CB 2.149 33.742 31.823 -0.383 0.000 1.049 540 V HN 0.046 nan 8.190 nan 0.000 0.431 541 A N 4.716 127.241 122.820 -0.491 0.000 2.414 541 A HA 0.898 5.241 4.320 0.038 0.000 0.306 541 A C -1.533 175.764 177.584 -0.478 0.000 1.054 541 A CA -0.400 51.397 52.037 -0.400 0.000 0.724 541 A CB 1.366 20.294 19.000 -0.120 0.000 1.267 541 A HN 0.768 nan 8.150 nan 0.000 0.418 542 F N 2.440 122.368 119.950 -0.037 0.000 2.293 542 F HA 0.509 5.057 4.527 0.036 0.000 0.370 542 F C 0.566 176.449 175.800 0.138 0.000 1.090 542 F CA -0.312 57.731 58.000 0.070 0.000 1.133 542 F CB 1.499 40.542 39.000 0.071 0.000 1.360 542 F HN 0.559 nan 8.300 nan 0.000 0.489 543 V N -0.141 119.947 119.914 0.290 0.000 3.084 543 V HA 0.685 4.827 4.120 0.038 0.000 0.311 543 V C -0.816 175.429 176.094 0.252 0.000 1.311 543 V CA -1.469 61.029 62.300 0.330 0.000 1.062 543 V CB 1.969 33.943 31.823 0.251 0.000 1.113 543 V HN 0.497 nan 8.190 nan 0.000 0.468 544 K N -0.168 120.299 120.400 0.111 0.000 2.106 544 K HA 0.467 4.810 4.320 0.038 0.000 0.246 544 K C 0.712 177.269 176.600 -0.072 0.000 0.987 544 K CA 0.039 56.322 56.287 -0.007 0.000 0.904 544 K CB 1.114 33.455 32.500 -0.264 0.000 1.071 544 K HN 0.699 nan 8.250 nan 0.000 0.453 545 N N 0.985 119.675 118.700 -0.016 0.000 2.137 545 N HA -0.234 4.529 4.740 0.038 0.000 0.190 545 N C 0.496 176.025 175.510 0.032 0.000 1.017 545 N CA 2.282 55.349 53.050 0.029 0.000 0.859 545 N CB -0.165 38.346 38.487 0.040 0.000 1.002 545 N HN 0.723 nan 8.380 nan 0.000 0.428 546 D N -1.512 118.820 120.400 -0.114 0.000 2.178 546 D HA -0.083 4.580 4.640 0.038 0.000 0.202 546 D C 1.609 177.827 176.300 -0.137 0.000 0.974 546 D CA 1.489 55.405 54.000 -0.139 0.000 0.841 546 D CB -0.275 40.370 40.800 -0.259 0.000 0.953 546 D HN 0.288 nan 8.370 nan 0.000 0.478 547 T N -0.057 114.344 114.554 -0.254 0.000 2.788 547 T HA -0.116 4.256 4.350 0.038 0.000 0.268 547 T C 2.148 176.512 174.700 -0.560 0.000 1.044 547 T CA 0.579 62.486 62.100 -0.321 0.000 1.139 547 T CB -0.294 68.408 68.868 -0.277 0.000 0.867 547 T HN 0.004 nan 8.240 nan 0.000 0.454 548 V N -0.264 119.293 119.914 -0.595 0.000 2.343 548 V HA -0.154 3.988 4.120 0.038 0.000 0.247 548 V C 2.051 177.817 176.094 -0.546 0.000 1.051 548 V CA 1.374 63.158 62.300 -0.860 0.000 1.036 548 V CB -0.661 30.828 31.823 -0.556 0.000 0.654 548 V HN 0.596 nan 8.190 nan 0.000 0.451 549 W N 0.279 121.388 121.300 -0.319 0.000 2.476 549 W HA -0.006 4.668 4.660 0.023 0.000 0.281 549 W C 2.400 178.814 176.519 -0.174 0.000 1.230 549 W CA 0.789 58.017 57.345 -0.194 0.000 1.287 549 W CB -0.176 29.194 29.460 -0.150 0.000 1.108 549 W HN 0.246 nan 8.180 nan 0.000 0.567 550 E N -0.346 119.861 120.200 0.012 0.000 2.481 550 E HA -0.037 4.335 4.350 0.038 0.000 0.195 550 E C 0.780 177.350 176.600 -0.051 0.000 1.047 550 E CA 0.478 56.867 56.400 -0.018 0.000 0.867 550 E CB -0.153 29.520 29.700 -0.045 0.000 0.858 550 E HN 0.331 nan 8.360 nan 0.000 0.513 551 N N 0.878 119.515 118.700 -0.104 0.000 2.299 551 N HA 0.035 4.797 4.740 0.038 0.000 0.246 551 N C -0.421 175.082 175.510 -0.011 0.000 1.254 551 N CA 0.233 53.247 53.050 -0.060 0.000 0.879 551 N CB 1.407 39.955 38.487 0.102 0.000 1.214 551 N HN 0.057 nan 8.380 nan 0.000 0.510 552 T N -2.477 112.052 114.554 -0.041 0.000 2.901 552 T HA 0.365 4.738 4.350 0.038 0.000 0.293 552 T C 0.110 174.797 174.700 -0.021 0.000 1.084 552 T CA -0.496 61.605 62.100 0.001 0.000 1.008 552 T CB 1.776 70.640 68.868 -0.006 0.000 1.170 552 T HN -0.051 nan 8.240 nan 0.000 0.509 553 N N 0.063 118.760 118.700 -0.005 0.000 2.735 553 N HA -0.155 4.608 4.740 0.038 0.000 0.248 553 N C 1.093 176.598 175.510 -0.008 0.000 1.083 553 N CA 2.019 55.064 53.050 -0.008 0.000 0.703 553 N CB -1.612 36.867 38.487 -0.013 0.000 1.005 553 N HN 1.799 nan 8.380 nan 0.000 0.550 554 G N -1.321 107.467 108.800 -0.021 0.000 2.176 554 G HA2 -0.358 3.624 3.960 0.038 0.000 0.253 554 G HA3 -0.358 3.624 3.960 0.038 0.000 0.253 554 G C 0.727 175.611 174.900 -0.028 0.000 0.979 554 G CA 0.474 45.559 45.100 -0.026 0.000 0.641 554 G HN 0.427 nan 8.290 nan 0.000 0.530 555 E N 0.094 120.280 120.200 -0.024 0.000 2.268 555 E HA 0.065 4.438 4.350 0.038 0.000 0.195 555 E C 1.311 177.885 176.600 -0.043 0.000 0.995 555 E CA 1.228 57.616 56.400 -0.019 0.000 0.836 555 E CB 0.203 29.904 29.700 0.002 0.000 0.763 555 E HN 0.697 nan 8.360 nan 0.000 0.491 556 S N -0.041 115.611 115.700 -0.080 0.000 2.561 556 S HA 0.217 4.710 4.470 0.038 0.000 0.303 556 S C 0.600 175.118 174.600 -0.137 0.000 1.110 556 S CA -0.422 57.708 58.200 -0.116 0.000 1.034 556 S CB 1.543 64.629 63.200 -0.189 0.000 1.010 556 S HN 0.031 nan 8.310 nan 0.000 0.482 557 T N 1.762 116.254 114.554 -0.102 0.000 3.169 557 T HA 0.411 4.784 4.350 0.038 0.000 0.250 557 T C 0.825 175.453 174.700 -0.120 0.000 1.111 557 T CA 0.208 62.254 62.100 -0.090 0.000 1.010 557 T CB -0.388 68.452 68.868 -0.047 0.000 0.984 557 T HN 0.970 nan 8.240 nan 0.000 0.537 558 A N 2.559 125.258 122.820 -0.201 0.000 2.531 558 A HA 0.271 4.613 4.320 0.038 0.000 0.236 558 A C 1.333 178.745 177.584 -0.287 0.000 1.062 558 A CA -0.118 51.765 52.037 -0.256 0.000 0.760 558 A CB 0.204 18.918 19.000 -0.476 0.000 0.995 558 A HN 0.534 nan 8.150 nan 0.000 0.501 559 D N 1.751 122.087 120.400 -0.107 0.000 2.310 559 D HA -0.172 4.490 4.640 0.038 0.000 0.212 559 D C 1.385 177.708 176.300 0.038 0.000 0.965 559 D CA 1.370 55.360 54.000 -0.017 0.000 0.879 559 D CB -0.336 40.503 40.800 0.065 0.000 0.921 559 D HN 0.912 nan 8.370 nan 0.000 0.510 560 W N 0.102 121.435 121.300 0.055 0.000 3.197 560 W HA 0.617 5.297 4.660 0.033 0.000 0.274 560 W C 0.931 177.485 176.519 0.059 0.000 1.297 560 W CA 0.293 57.670 57.345 0.054 0.000 1.662 560 W CB -0.174 29.325 29.460 0.064 0.000 1.106 560 W HN 0.048 nan 8.180 nan 0.000 0.663 561 A N 1.958 124.488 122.820 -0.484 0.000 2.026 561 A HA 0.039 4.382 4.320 0.038 0.000 0.198 561 A C 2.040 179.493 177.584 -0.218 0.000 1.390 561 A CA 0.605 52.354 52.037 -0.479 0.000 0.915 561 A CB -0.339 18.011 19.000 -1.084 0.000 0.974 561 A HN 0.138 nan 8.150 nan 0.000 0.477 562 K N 0.325 120.602 120.400 -0.205 0.000 2.242 562 K HA -0.207 4.135 4.320 0.038 0.000 0.206 562 K C 1.064 177.633 176.600 -0.052 0.000 1.045 562 K CA 2.042 58.263 56.287 -0.110 0.000 0.930 562 K CB -0.424 32.027 32.500 -0.082 0.000 0.726 562 K HN 0.350 nan 8.250 nan 0.000 0.462 563 N N 0.032 118.714 118.700 -0.029 0.000 2.280 563 N HA 0.168 4.931 4.740 0.038 0.000 0.192 563 N C -0.615 174.911 175.510 0.028 0.000 1.109 563 N CA -0.123 52.928 53.050 0.002 0.000 0.855 563 N CB 0.257 38.751 38.487 0.012 0.000 0.974 563 N HN 0.095 nan 8.380 nan 0.000 0.482 564 L N 0.473 121.730 121.223 0.056 0.000 2.371 564 L HA 0.318 4.681 4.340 0.038 0.000 0.272 564 L C 0.496 177.444 176.870 0.129 0.000 1.124 564 L CA -0.364 54.563 54.840 0.145 0.000 0.816 564 L CB 0.702 42.940 42.059 0.297 0.000 1.129 564 L HN -0.054 nan 8.230 nan 0.000 0.448 565 K N 2.959 123.439 120.400 0.134 0.000 2.323 565 K HA 0.333 4.676 4.320 0.038 0.000 0.259 565 K C 0.750 177.437 176.600 0.144 0.000 0.947 565 K CA -0.531 55.802 56.287 0.076 0.000 0.819 565 K CB 1.725 34.227 32.500 0.005 0.000 1.109 565 K HN 0.527 nan 8.250 nan 0.000 0.429 566 R N 1.538 122.068 120.500 0.050 0.000 2.096 566 R HA -0.155 4.207 4.340 0.038 0.000 0.240 566 R C 1.136 177.467 176.300 0.051 0.000 1.139 566 R CA 1.186 57.288 56.100 0.004 0.000 0.952 566 R CB -0.012 30.093 30.300 -0.326 0.000 0.854 566 R HN 0.584 nan 8.270 nan 0.000 0.436 567 E N 0.993 121.182 120.200 -0.019 0.000 2.333 567 E HA -0.171 4.202 4.350 0.038 0.000 0.200 567 E C 1.009 177.580 176.600 -0.048 0.000 1.010 567 E CA 1.081 57.466 56.400 -0.025 0.000 0.841 567 E CB -0.192 29.489 29.700 -0.032 0.000 0.757 567 E HN 0.282 nan 8.360 nan 0.000 0.508 568 D N -0.992 119.348 120.400 -0.101 0.000 2.363 568 D HA -0.006 4.656 4.640 0.038 0.000 0.226 568 D C -0.007 175.972 176.300 -0.534 0.000 1.020 568 D CA 0.344 54.150 54.000 -0.324 0.000 0.892 568 D CB -0.030 40.510 40.800 -0.432 0.000 0.900 568 D HN 0.060 nan 8.370 nan 0.000 0.531 569 F N -0.020 119.923 119.950 -0.012 0.000 2.575 569 F HA 0.528 5.069 4.527 0.023 0.000 0.330 569 F C 0.827 176.625 175.800 -0.002 0.000 1.056 569 F CA -0.938 57.067 58.000 0.009 0.000 0.964 569 F CB 1.397 40.429 39.000 0.054 0.000 1.258 569 F HN -0.521 nan 8.300 nan 0.000 0.484 570 R N 1.175 121.805 120.500 0.217 0.000 2.698 570 R HA 0.558 4.921 4.340 0.038 0.000 0.275 570 R C -1.519 174.859 176.300 0.131 0.000 1.001 570 R CA -0.890 55.287 56.100 0.128 0.000 0.896 570 R CB 2.189 32.538 30.300 0.081 0.000 1.218 570 R HN 0.602 nan 8.270 nan 0.000 0.462 571 L N 3.187 124.473 121.223 0.105 0.000 2.307 571 L HA 0.505 4.867 4.340 0.038 0.000 0.282 571 L C 0.138 177.069 176.870 0.102 0.000 1.051 571 L CA -0.787 54.114 54.840 0.102 0.000 0.804 571 L CB 0.916 43.032 42.059 0.096 0.000 1.197 571 L HN 0.279 nan 8.230 nan 0.000 0.431 572 L N 2.704 124.004 121.223 0.128 0.000 2.278 572 L HA 0.312 4.674 4.340 0.038 0.000 0.287 572 L C -0.197 176.735 176.870 0.104 0.000 1.072 572 L CA -0.469 54.469 54.840 0.163 0.000 0.819 572 L CB 0.942 43.175 42.059 0.290 0.000 1.176 572 L HN 0.695 nan 8.230 nan 0.000 0.435 573 c N 3.091 121.720 118.600 0.048 0.000 2.422 573 c HA 0.219 4.811 4.570 0.038 0.000 0.364 573 c C 1.993 176.003 174.090 -0.133 0.000 1.251 573 c CA -0.722 55.575 56.329 -0.054 0.000 2.441 573 c CB 0.901 43.384 42.510 -0.045 0.000 2.393 573 c HN 0.802 nan 8.230 nan 0.000 0.606 574 L N 1.252 122.310 121.223 -0.276 0.000 2.478 574 L HA -0.045 4.318 4.340 0.038 0.000 0.223 574 L C 1.729 178.479 176.870 -0.200 0.000 1.140 574 L CA 1.091 55.671 54.840 -0.432 0.000 0.842 574 L CB -0.424 41.350 42.059 -0.476 0.000 0.953 574 L HN 0.812 nan 8.230 nan 0.000 0.452 575 D N -0.895 119.446 120.400 -0.099 0.000 2.328 575 D HA 0.056 4.719 4.640 0.038 0.000 0.221 575 D C 1.355 177.672 176.300 0.028 0.000 1.072 575 D CA 0.683 54.665 54.000 -0.031 0.000 0.850 575 D CB 0.356 41.135 40.800 -0.036 0.000 0.922 575 D HN 0.170 nan 8.370 nan 0.000 0.516 576 G N -0.272 108.568 108.800 0.067 0.000 2.163 576 G HA2 -0.210 3.773 3.960 0.038 0.000 0.213 576 G HA3 -0.210 3.773 3.960 0.038 0.000 0.213 576 G C 0.389 175.343 174.900 0.089 0.000 0.991 576 G CA 0.283 45.450 45.100 0.113 0.000 0.653 576 G HN 0.773 nan 8.290 nan 0.000 0.518 577 T N -2.112 112.481 114.554 0.065 0.000 2.938 577 T HA 0.836 5.209 4.350 0.038 0.000 0.285 577 T C -0.116 174.622 174.700 0.063 0.000 1.028 577 T CA -0.781 61.351 62.100 0.053 0.000 1.005 577 T CB 2.324 71.210 68.868 0.031 0.000 1.157 577 T HN 0.410 nan 8.240 nan 0.000 0.550 578 R N 0.049 120.581 120.500 0.054 0.000 2.686 578 R HA 0.690 5.052 4.340 0.038 0.000 0.286 578 R C -0.624 175.705 176.300 0.048 0.000 0.969 578 R CA -0.883 55.253 56.100 0.059 0.000 0.898 578 R CB 2.118 32.453 30.300 0.058 0.000 1.183 578 R HN 0.564 nan 8.270 nan 0.000 0.456 579 K N 1.867 122.299 120.400 0.054 0.000 2.443 579 K HA 0.480 4.822 4.320 0.038 0.000 0.251 579 K C -2.711 173.924 176.600 0.059 0.000 0.972 579 K CA -2.258 54.059 56.287 0.050 0.000 0.833 579 K CB 2.270 34.799 32.500 0.048 0.000 1.317 579 K HN 0.261 nan 8.250 nan 0.000 0.441 580 P HA -0.067 nan 4.420 nan 0.000 0.269 580 P C 0.848 178.191 177.300 0.072 0.000 1.209 580 P CA -0.319 62.813 63.100 0.053 0.000 0.776 580 P CB 0.464 32.191 31.700 0.045 0.000 0.876 581 V N 0.084 120.027 119.914 0.048 0.000 3.330 581 V HA -0.162 3.981 4.120 0.038 0.000 0.273 581 V C 1.431 177.651 176.094 0.211 0.000 1.179 581 V CA 2.131 64.469 62.300 0.064 0.000 1.174 581 V CB -2.176 29.586 31.823 -0.101 0.000 0.794 581 V HN 0.644 nan 8.190 nan 0.000 0.527 582 T N -2.501 112.177 114.554 0.206 0.000 3.055 582 T HA 0.049 4.422 4.350 0.038 0.000 0.265 582 T C 1.278 176.096 174.700 0.196 0.000 1.111 582 T CA 0.818 63.105 62.100 0.310 0.000 1.118 582 T CB -0.236 68.769 68.868 0.229 0.000 0.909 582 T HN 0.522 nan 8.240 nan 0.000 0.501 583 E N 1.018 121.304 120.200 0.143 0.000 2.403 583 E HA 0.462 4.835 4.350 0.038 0.000 0.188 583 E C 2.006 178.674 176.600 0.114 0.000 1.056 583 E CA 0.297 56.759 56.400 0.104 0.000 0.892 583 E CB -0.227 29.517 29.700 0.074 0.000 1.049 583 E HN 0.625 nan 8.360 nan 0.000 0.465 584 A N 1.232 124.139 122.820 0.145 0.000 1.915 584 A HA -0.332 4.010 4.320 0.038 0.000 0.220 584 A C 2.165 179.870 177.584 0.202 0.000 1.198 584 A CA 2.142 54.272 52.037 0.155 0.000 0.647 584 A CB -0.492 18.590 19.000 0.137 0.000 0.825 584 A HN 0.234 nan 8.150 nan 0.000 0.456 585 Q N 0.184 120.063 119.800 0.131 0.000 2.515 585 Q HA -0.093 4.270 4.340 0.038 0.000 0.215 585 Q C 1.679 177.815 176.000 0.226 0.000 0.983 585 Q CA 1.757 57.650 55.803 0.150 0.000 0.905 585 Q CB -0.320 28.446 28.738 0.046 0.000 0.961 585 Q HN 0.778 nan 8.270 nan 0.000 0.503 586 S N -3.157 112.630 115.700 0.144 0.000 2.666 586 S HA 0.155 4.647 4.470 0.038 0.000 0.239 586 S C 0.174 174.740 174.600 -0.056 0.000 1.031 586 S CA -0.114 58.104 58.200 0.030 0.000 1.015 586 S CB 0.286 63.498 63.200 0.021 0.000 0.981 586 S HN 0.288 nan 8.310 nan 0.000 0.547 587 c N 4.511 123.105 118.600 -0.010 0.000 3.517 587 c HA 0.569 5.162 4.570 0.038 0.000 0.202 587 c C -0.539 173.551 174.090 0.000 0.000 1.370 587 c CA -0.481 55.818 56.329 -0.051 0.000 1.308 587 c CB -1.141 41.381 42.510 0.019 0.000 1.840 587 c HN 0.736 nan 8.230 nan 0.000 0.525 588 H N 0.778 119.830 119.070 -0.029 0.000 2.894 588 H HA 0.469 5.051 4.556 0.043 0.000 0.368 588 H C 0.000 175.287 175.328 -0.069 0.000 1.181 588 H CA -0.876 55.158 56.048 -0.023 0.000 1.146 588 H CB 0.953 30.707 29.762 -0.014 0.000 1.839 588 H HN 0.287 nan 8.280 nan 0.000 0.557 589 L N 0.066 121.341 121.223 0.086 0.000 2.307 589 L HA 0.388 4.751 4.340 0.038 0.000 0.211 589 L C 0.895 177.788 176.870 0.039 0.000 1.099 589 L CA 0.969 55.788 54.840 -0.034 0.000 0.816 589 L CB 0.045 42.101 42.059 -0.004 0.000 0.952 589 L HN 0.808 nan 8.230 nan 0.000 0.455 590 A N -0.829 122.090 122.820 0.165 0.000 2.490 590 A HA 0.462 4.805 4.320 0.038 0.000 0.292 590 A C -1.709 175.849 177.584 -0.042 0.000 1.047 590 A CA -0.411 51.685 52.037 0.098 0.000 0.632 590 A CB 1.053 20.040 19.000 -0.022 0.000 1.323 590 A HN -0.254 nan 8.150 nan 0.000 0.448 591 V N 0.880 120.703 119.914 -0.152 0.000 2.370 591 V HA 0.739 4.882 4.120 0.038 0.000 0.283 591 V C 0.363 176.227 176.094 -0.382 0.000 1.023 591 V CA 0.293 62.424 62.300 -0.282 0.000 0.857 591 V CB 0.711 32.386 31.823 -0.248 0.000 0.985 591 V HN 2.118 nan 8.190 nan 0.000 0.443 592 A N 9.311 131.773 122.820 -0.596 0.000 2.306 592 A HA 0.878 5.220 4.320 0.038 0.000 0.314 592 A C -2.559 174.587 177.584 -0.729 0.000 1.164 592 A CA -1.820 49.705 52.037 -0.853 0.000 0.822 592 A CB 0.788 18.962 19.000 -1.377 0.000 1.130 592 A HN 0.761 nan 8.150 nan 0.000 0.496 593 P HA 0.052 nan 4.420 nan 0.000 0.271 593 P C -0.588 176.698 177.300 -0.024 0.000 1.216 593 P CA -0.363 62.557 63.100 -0.300 0.000 0.776 593 P CB 0.494 32.007 31.700 -0.311 0.000 0.881 594 N N 1.188 119.986 118.700 0.164 0.000 2.416 594 N HA 0.018 4.780 4.740 0.038 0.000 0.246 594 N C 0.531 176.404 175.510 0.605 0.000 1.260 594 N CA 0.160 53.466 53.050 0.427 0.000 0.897 594 N CB -0.174 38.507 38.487 0.324 0.000 1.110 594 N HN 0.474 nan 8.380 nan 0.000 0.439 595 H N -0.229 119.085 119.070 0.407 0.000 2.871 595 H HA 0.346 4.925 4.556 0.037 0.000 0.355 595 H C -0.145 175.364 175.328 0.302 0.000 1.092 595 H CA -0.285 55.971 56.048 0.347 0.000 1.420 595 H CB 0.675 30.611 29.762 0.291 0.000 1.400 595 H HN 0.544 nan 8.280 nan 0.000 0.604 596 A N 2.476 125.500 122.820 0.340 0.000 2.587 596 A HA 0.413 4.756 4.320 0.038 0.000 0.293 596 A C -0.880 176.806 177.584 0.170 0.000 1.087 596 A CA -0.711 51.450 52.037 0.207 0.000 0.692 596 A CB 1.172 20.155 19.000 -0.028 0.000 1.291 596 A HN 0.436 nan 8.150 nan 0.000 0.407 597 V N 1.377 121.405 119.914 0.190 0.000 2.614 597 V HA 0.473 4.616 4.120 0.038 0.000 0.291 597 V C 0.439 176.568 176.094 0.058 0.000 1.049 597 V CA 0.134 62.541 62.300 0.179 0.000 1.038 597 V CB 0.878 32.899 31.823 0.330 0.000 0.980 597 V HN 1.223 nan 8.190 nan 0.000 0.481 598 V N 2.122 122.031 119.914 -0.008 0.000 3.001 598 V HA 1.077 5.219 4.120 0.038 0.000 0.314 598 V C -0.346 175.710 176.094 -0.062 0.000 1.099 598 V CA -0.236 62.046 62.300 -0.029 0.000 0.989 598 V CB 2.095 33.899 31.823 -0.032 0.000 1.040 598 V HN 1.076 nan 8.190 nan 0.000 0.434 599 S N 1.787 117.463 115.700 -0.039 0.000 2.615 599 S HA 0.612 5.105 4.470 0.038 0.000 0.269 599 S C -0.717 173.865 174.600 -0.029 0.000 1.161 599 S CA -1.205 56.968 58.200 -0.044 0.000 0.817 599 S CB 1.696 64.895 63.200 -0.002 0.000 1.131 599 S HN 1.009 nan 8.310 nan 0.000 0.467 600 R N 0.822 121.303 120.500 -0.032 0.000 2.679 600 R HA 0.207 4.569 4.340 0.038 0.000 0.268 600 R C 1.567 177.866 176.300 -0.001 0.000 1.044 600 R CA 0.473 56.559 56.100 -0.024 0.000 1.105 600 R CB 0.526 30.808 30.300 -0.030 0.000 0.989 600 R HN 0.853 nan 8.270 nan 0.000 0.447 601 S N 1.578 117.280 115.700 0.003 0.000 2.383 601 S HA -0.151 4.342 4.470 0.038 0.000 0.229 601 S C 1.248 175.860 174.600 0.021 0.000 1.030 601 S CA 1.894 60.105 58.200 0.018 0.000 1.002 601 S CB -0.128 63.084 63.200 0.021 0.000 0.829 601 S HN 0.744 nan 8.310 nan 0.000 0.467 602 D N -0.410 119.996 120.400 0.011 0.000 2.378 602 D HA -0.048 4.614 4.640 0.038 0.000 0.227 602 D C 1.391 177.699 176.300 0.014 0.000 1.012 602 D CA 0.290 54.295 54.000 0.009 0.000 0.905 602 D CB -0.208 40.590 40.800 -0.004 0.000 0.895 602 D HN 0.323 nan 8.370 nan 0.000 0.532 603 R N -0.111 120.404 120.500 0.025 0.000 2.437 603 R HA 0.350 4.713 4.340 0.038 0.000 0.257 603 R C 1.833 178.197 176.300 0.107 0.000 0.927 603 R CA 0.427 56.557 56.100 0.051 0.000 1.078 603 R CB 0.039 30.362 30.300 0.037 0.000 1.161 603 R HN 0.190 nan 8.270 nan 0.000 0.529 604 A N 1.232 124.100 122.820 0.081 0.000 1.908 604 A HA -0.104 4.239 4.320 0.038 0.000 0.218 604 A C 2.241 179.891 177.584 0.110 0.000 1.181 604 A CA 1.943 54.032 52.037 0.087 0.000 0.627 604 A CB -0.373 18.664 19.000 0.062 0.000 0.818 604 A HN 0.261 nan 8.150 nan 0.000 0.445 605 A N -1.505 121.380 122.820 0.109 0.000 1.898 605 A HA -0.190 4.153 4.320 0.038 0.000 0.216 605 A C 2.157 179.828 177.584 0.144 0.000 1.181 605 A CA 1.683 53.786 52.037 0.109 0.000 0.620 605 A CB -0.877 18.179 19.000 0.093 0.000 0.819 605 A HN 0.764 nan 8.150 nan 0.000 0.442 606 H N -0.219 118.891 119.070 0.066 0.000 2.363 606 H HA -0.051 4.528 4.556 0.038 0.000 0.301 606 H C 1.988 177.382 175.328 0.109 0.000 1.074 606 H CA 1.916 58.011 56.048 0.079 0.000 1.354 606 H CB 0.033 29.838 29.762 0.072 0.000 1.397 606 H HN 0.219 nan 8.280 nan 0.000 0.516 607 V N 1.326 121.365 119.914 0.209 0.000 2.407 607 V HA -0.206 3.937 4.120 0.038 0.000 0.248 607 V C 2.544 178.736 176.094 0.164 0.000 1.055 607 V CA 2.105 64.517 62.300 0.187 0.000 1.049 607 V CB -0.531 31.415 31.823 0.205 0.000 0.662 607 V HN 0.452 nan 8.190 nan 0.000 0.455 608 E N -0.224 120.058 120.200 0.137 0.000 2.051 608 E HA -0.277 4.096 4.350 0.038 0.000 0.192 608 E C 2.362 179.025 176.600 0.105 0.000 0.991 608 E CA 1.348 57.825 56.400 0.128 0.000 0.799 608 E CB -0.177 29.584 29.700 0.102 0.000 0.748 608 E HN 0.564 nan 8.360 nan 0.000 0.449 609 Q N 0.653 120.490 119.800 0.062 0.000 2.061 609 Q HA -0.154 4.208 4.340 0.038 0.000 0.204 609 Q C 2.261 178.290 176.000 0.049 0.000 0.984 609 Q CA 1.730 57.553 55.803 0.032 0.000 0.846 609 Q CB -0.228 28.503 28.738 -0.011 0.000 0.902 609 Q HN 0.283 nan 8.270 nan 0.000 0.421 610 V N 1.225 121.152 119.914 0.022 0.000 2.343 610 V HA -0.256 3.886 4.120 0.038 0.000 0.247 610 V C 2.586 178.796 176.094 0.193 0.000 1.051 610 V CA 1.391 63.741 62.300 0.083 0.000 1.036 610 V CB -0.487 31.341 31.823 0.008 0.000 0.654 610 V HN 0.302 nan 8.190 nan 0.000 0.451 611 L N -1.014 120.339 121.223 0.217 0.000 2.056 611 L HA -0.150 4.212 4.340 0.038 0.000 0.207 611 L C 2.380 179.361 176.870 0.185 0.000 1.078 611 L CA 1.330 56.330 54.840 0.265 0.000 0.749 611 L CB -0.397 41.866 42.059 0.340 0.000 0.901 611 L HN 0.290 nan 8.230 nan 0.000 0.433 612 L N -0.862 120.453 121.223 0.154 0.000 2.013 612 L HA -0.330 4.033 4.340 0.038 0.000 0.212 612 L C 2.712 179.655 176.870 0.122 0.000 1.073 612 L CA 1.567 56.476 54.840 0.116 0.000 0.753 612 L CB -0.759 41.357 42.059 0.095 0.000 0.890 612 L HN 0.365 nan 8.230 nan 0.000 0.432 613 H N -0.351 118.738 119.070 0.032 0.000 2.321 613 H HA -0.154 4.425 4.556 0.038 0.000 0.300 613 H C 2.332 177.669 175.328 0.016 0.000 1.087 613 H CA 1.534 57.585 56.048 0.005 0.000 1.319 613 H CB 0.044 29.803 29.762 -0.006 0.000 1.379 613 H HN 0.199 nan 8.280 nan 0.000 0.501 614 Q N 0.323 120.140 119.800 0.028 0.000 2.096 614 Q HA -0.205 4.157 4.340 0.038 0.000 0.204 614 Q C 2.387 178.357 176.000 -0.051 0.000 0.982 614 Q CA 1.982 57.828 55.803 0.073 0.000 0.850 614 Q CB -0.367 28.614 28.738 0.404 0.000 0.901 614 Q HN 0.873 nan 8.270 nan 0.000 0.422 615 Q N -0.520 119.238 119.800 -0.071 0.000 2.172 615 Q HA 0.011 4.373 4.340 0.038 0.000 0.200 615 Q C 1.967 177.864 176.000 -0.171 0.000 0.964 615 Q CA 1.264 56.970 55.803 -0.161 0.000 0.855 615 Q CB -0.344 28.360 28.738 -0.056 0.000 0.918 615 Q HN 0.209 nan 8.270 nan 0.000 0.444 616 A N 1.633 124.370 122.820 -0.139 0.000 1.948 616 A HA -0.144 4.198 4.320 0.038 0.000 0.220 616 A C 2.130 179.553 177.584 -0.267 0.000 1.177 616 A CA 1.505 53.455 52.037 -0.147 0.000 0.636 616 A CB -0.617 18.337 19.000 -0.076 0.000 0.815 616 A HN 0.438 nan 8.150 nan 0.000 0.449 617 L N -3.185 117.770 121.223 -0.446 0.000 2.202 617 L HA 0.075 4.437 4.340 0.038 0.000 0.205 617 L C 1.193 177.554 176.870 -0.848 0.000 1.083 617 L CA 0.816 55.202 54.840 -0.757 0.000 0.790 617 L CB -0.060 41.282 42.059 -1.196 0.000 0.942 617 L HN 0.425 nan 8.230 nan 0.000 0.452 618 F N -0.912 118.893 119.950 -0.241 0.000 2.772 618 F HA 0.357 4.906 4.527 0.037 0.000 0.316 618 F C 1.273 176.737 175.800 -0.560 0.000 1.114 618 F CA -0.696 57.101 58.000 -0.338 0.000 1.191 618 F CB -0.394 38.422 39.000 -0.307 0.000 1.065 618 F HN -0.160 nan 8.300 nan 0.000 0.534 619 G N 0.333 108.913 108.800 -0.367 0.000 2.553 619 G HA2 0.138 4.121 3.960 0.038 0.000 0.278 619 G HA3 0.138 4.121 3.960 0.038 0.000 0.278 619 G C 1.106 175.894 174.900 -0.188 0.000 1.349 619 G CA -0.186 44.664 45.100 -0.415 0.000 1.037 619 G HN 0.150 nan 8.290 nan 0.000 0.508 620 K N -0.666 119.740 120.400 0.010 0.000 2.089 620 K HA -0.160 4.182 4.320 0.038 0.000 0.210 620 K C 1.668 178.251 176.600 -0.029 0.000 1.048 620 K CA 2.425 58.731 56.287 0.032 0.000 0.926 620 K CB -0.295 32.249 32.500 0.074 0.000 0.714 620 K HN 0.538 nan 8.250 nan 0.000 0.448 621 N N -0.503 118.174 118.700 -0.040 0.000 2.187 621 N HA 0.143 4.906 4.740 0.038 0.000 0.212 621 N C -0.274 175.192 175.510 -0.072 0.000 1.152 621 N CA -0.053 52.967 53.050 -0.049 0.000 0.872 621 N CB 0.614 39.079 38.487 -0.036 0.000 1.025 621 N HN 0.302 nan 8.380 nan 0.000 0.514 622 G N 1.210 109.948 108.800 -0.105 0.000 2.583 622 G HA2 -0.191 3.792 3.960 0.038 0.000 0.230 622 G HA3 -0.191 3.792 3.960 0.038 0.000 0.230 622 G C 0.923 175.740 174.900 -0.138 0.000 1.249 622 G CA 0.027 45.039 45.100 -0.148 0.000 0.857 622 G HN 0.078 nan 8.290 nan 0.000 0.569 623 K N 0.626 120.926 120.400 -0.168 0.000 2.089 623 K HA -0.117 4.225 4.320 0.038 0.000 0.210 623 K C 1.701 178.231 176.600 -0.116 0.000 1.048 623 K CA 1.737 57.940 56.287 -0.139 0.000 0.926 623 K CB 0.057 32.453 32.500 -0.172 0.000 0.714 623 K HN 0.477 nan 8.250 nan 0.000 0.448 624 N N -0.887 117.722 118.700 -0.151 0.000 2.321 624 N HA 0.018 4.781 4.740 0.038 0.000 0.242 624 N C -0.381 175.143 175.510 0.023 0.000 1.141 624 N CA 0.092 53.122 53.050 -0.034 0.000 0.864 624 N CB 0.488 38.993 38.487 0.030 0.000 1.100 624 N HN 0.113 nan 8.380 nan 0.000 0.510 625 c N 1.307 119.885 118.600 -0.037 0.000 2.492 625 c HA 0.439 5.031 4.570 0.038 0.000 0.317 625 c C -1.784 172.272 174.090 -0.058 0.000 1.347 625 c CA -1.145 55.156 56.329 -0.046 0.000 1.759 625 c CB -1.005 41.449 42.510 -0.094 0.000 2.127 625 c HN 0.192 nan 8.230 nan 0.000 0.579 626 P HA 0.203 nan 4.420 nan 0.000 0.312 626 P C 0.800 178.103 177.300 0.004 0.000 1.397 626 P CA 0.246 63.327 63.100 -0.032 0.000 1.197 626 P CB 0.408 32.088 31.700 -0.033 0.000 1.605 627 D N 1.155 121.567 120.400 0.021 0.000 2.077 627 D HA -0.104 4.559 4.640 0.038 0.000 0.196 627 D C 1.446 177.789 176.300 0.071 0.000 0.986 627 D CA 1.413 55.435 54.000 0.037 0.000 0.829 627 D CB 0.234 41.054 40.800 0.032 0.000 0.983 627 D HN 0.280 nan 8.370 nan 0.000 0.453 628 K N -1.408 119.064 120.400 0.120 0.000 2.306 628 K HA 0.158 4.500 4.320 0.038 0.000 0.200 628 K C 0.122 176.884 176.600 0.270 0.000 1.083 628 K CA -0.042 56.349 56.287 0.174 0.000 0.959 628 K CB 1.388 34.010 32.500 0.203 0.000 0.994 628 K HN 0.006 nan 8.250 nan 0.000 0.492 629 F N 0.283 120.283 119.950 0.084 0.000 2.654 629 F HA 0.263 4.813 4.527 0.038 0.000 0.314 629 F C -1.915 173.879 175.800 -0.010 0.000 1.116 629 F CA -1.286 56.699 58.000 -0.025 0.000 1.017 629 F CB 1.345 40.207 39.000 -0.230 0.000 1.285 629 F HN -0.150 nan 8.300 nan 0.000 0.448 630 c N 6.872 124.851 118.600 -1.035 0.000 2.316 630 c HA 0.356 4.949 4.570 0.038 0.000 0.324 630 c C 1.244 174.587 174.090 -1.246 0.000 1.226 630 c CA -0.687 55.135 56.329 -0.844 0.000 1.450 630 c CB 0.403 42.647 42.510 -0.444 0.000 2.123 630 c HN 0.943 nan 8.230 nan 0.000 0.454 631 L N 2.667 123.195 121.223 -1.157 0.000 2.191 631 L HA 0.028 4.391 4.340 0.038 0.000 0.212 631 L C 1.256 177.720 176.870 -0.676 0.000 1.103 631 L CA 2.140 56.307 54.840 -1.122 0.000 0.769 631 L CB -0.401 40.790 42.059 -1.447 0.000 0.908 631 L HN 0.652 nan 8.230 nan 0.000 0.438 632 F N -0.747 118.959 119.950 -0.406 0.000 2.639 632 F HA 0.322 4.873 4.527 0.040 0.000 0.300 632 F C 0.570 176.270 175.800 -0.166 0.000 1.109 632 F CA -0.680 57.169 58.000 -0.250 0.000 1.335 632 F CB -0.521 38.331 39.000 -0.247 0.000 1.014 632 F HN -0.174 nan 8.300 nan 0.000 0.537 633 K N 0.294 120.648 120.400 -0.077 0.000 2.378 633 K HA 0.539 4.882 4.320 0.038 0.000 0.252 633 K C 0.333 176.914 176.600 -0.032 0.000 0.931 633 K CA -0.107 56.151 56.287 -0.049 0.000 0.794 633 K CB 2.012 34.456 32.500 -0.093 0.000 1.181 633 K HN -0.018 nan 8.250 nan 0.000 0.425 634 S N 0.228 115.946 115.700 0.030 0.000 2.865 634 S HA 0.116 4.609 4.470 0.038 0.000 0.240 634 S C -0.486 174.158 174.600 0.072 0.000 0.795 634 S CA -0.586 57.652 58.200 0.062 0.000 1.073 634 S CB -0.246 63.016 63.200 0.103 0.000 1.393 634 S HN 0.671 nan 8.310 nan 0.000 0.491 635 E N 0.821 121.052 120.200 0.050 0.000 2.320 635 E HA -0.206 4.167 4.350 0.038 0.000 0.234 635 E C 0.244 176.890 176.600 0.075 0.000 1.183 635 E CA 0.727 57.159 56.400 0.054 0.000 0.713 635 E CB -2.200 27.535 29.700 0.059 0.000 1.226 635 E HN 0.756 nan 8.360 nan 0.000 0.382 636 T N -2.501 112.097 114.554 0.074 0.000 6.974 636 T HA -0.298 4.075 4.350 0.038 0.000 0.287 636 T C 0.981 175.771 174.700 0.148 0.000 2.146 636 T CA 2.132 64.290 62.100 0.095 0.000 3.451 636 T CB -0.528 68.390 68.868 0.084 0.000 1.630 636 T HN 0.452 nan 8.240 nan 0.000 1.173 637 K N 0.561 121.049 120.400 0.147 0.000 2.305 637 K HA 0.185 4.528 4.320 0.038 0.000 0.199 637 K C 0.804 177.513 176.600 0.181 0.000 1.047 637 K CA 0.728 57.120 56.287 0.174 0.000 0.976 637 K CB -0.054 32.540 32.500 0.157 0.000 0.765 637 K HN 0.680 nan 8.250 nan 0.000 0.474 638 N N 1.232 120.030 118.700 0.163 0.000 2.756 638 N HA -0.149 4.614 4.740 0.038 0.000 0.248 638 N C -1.264 174.367 175.510 0.201 0.000 1.062 638 N CA -0.105 53.054 53.050 0.181 0.000 0.696 638 N CB -1.375 37.232 38.487 0.200 0.000 0.946 638 N HN 0.137 nan 8.380 nan 0.000 0.548 639 L N 0.987 122.322 121.223 0.187 0.000 2.290 639 L HA 0.317 4.679 4.340 0.038 0.000 0.284 639 L C 1.660 178.645 176.870 0.190 0.000 1.078 639 L CA -0.487 54.464 54.840 0.185 0.000 0.815 639 L CB 0.662 42.820 42.059 0.166 0.000 1.162 639 L HN 0.315 nan 8.230 nan 0.000 0.435 640 L N 1.311 122.624 121.223 0.149 0.000 3.888 640 L HA -0.344 4.019 4.340 0.038 0.000 0.362 640 L C -0.220 176.462 176.870 -0.314 0.000 0.963 640 L CA 1.553 56.395 54.840 0.003 0.000 2.926 640 L CB -1.237 40.848 42.059 0.042 0.000 0.851 640 L HN 0.412 nan 8.230 nan 0.000 0.728 641 F N -0.548 119.534 119.950 0.219 0.000 2.613 641 F HA 0.478 5.027 4.527 0.037 0.000 0.314 641 F C 0.583 176.453 175.800 0.117 0.000 1.075 641 F CA -1.017 57.093 58.000 0.183 0.000 0.945 641 F CB 0.793 39.894 39.000 0.169 0.000 1.310 641 F HN -0.154 nan 8.300 nan 0.000 0.467 642 N N 1.446 120.290 118.700 0.241 0.000 2.492 642 N HA -0.003 4.760 4.740 0.038 0.000 0.262 642 N C 0.389 175.927 175.510 0.046 0.000 1.202 642 N CA 0.237 53.338 53.050 0.086 0.000 0.926 642 N CB 0.756 39.200 38.487 -0.070 0.000 1.078 642 N HN 0.587 nan 8.380 nan 0.000 0.454 643 D N 0.453 120.878 120.400 0.041 0.000 2.263 643 D HA -0.132 4.530 4.640 0.038 0.000 0.208 643 D C 1.044 177.322 176.300 -0.037 0.000 0.971 643 D CA 0.962 54.978 54.000 0.027 0.000 0.867 643 D CB -0.036 40.783 40.800 0.033 0.000 0.929 643 D HN 0.596 nan 8.370 nan 0.000 0.492 644 N N 0.169 118.814 118.700 -0.092 0.000 2.313 644 N HA -0.061 4.702 4.740 0.038 0.000 0.207 644 N C -0.402 175.003 175.510 -0.174 0.000 1.141 644 N CA 0.034 53.009 53.050 -0.124 0.000 0.830 644 N CB -0.415 37.984 38.487 -0.147 0.000 1.008 644 N HN -0.241 nan 8.380 nan 0.000 0.481 645 T N 0.860 115.264 114.554 -0.251 0.000 2.814 645 T HA 0.024 4.397 4.350 0.038 0.000 0.297 645 T C 1.011 175.447 174.700 -0.440 0.000 0.956 645 T CA -0.336 61.499 62.100 -0.441 0.000 1.123 645 T CB 1.810 70.213 68.868 -0.776 0.000 0.902 645 T HN 0.344 nan 8.240 nan 0.000 0.528 646 E N 1.502 121.528 120.200 -0.290 0.000 2.190 646 E HA 0.028 4.400 4.350 0.038 0.000 0.191 646 E C 0.677 177.210 176.600 -0.111 0.000 0.978 646 E CA 0.395 56.706 56.400 -0.148 0.000 0.839 646 E CB 0.303 29.948 29.700 -0.092 0.000 0.787 646 E HN 0.847 nan 8.360 nan 0.000 0.473 647 c N -1.885 116.581 118.600 -0.223 0.000 3.216 647 c HA 0.509 5.102 4.570 0.038 0.000 0.346 647 c C -1.277 172.713 174.090 -0.166 0.000 1.384 647 c CA -1.413 54.862 56.329 -0.090 0.000 1.208 647 c CB 0.119 42.634 42.510 0.008 0.000 1.483 647 c HN 0.131 nan 8.230 nan 0.000 0.453 648 L N 2.227 123.432 121.223 -0.029 0.000 2.289 648 L HA 0.691 5.054 4.340 0.038 0.000 0.285 648 L C 0.659 177.558 176.870 0.050 0.000 1.049 648 L CA -0.057 54.798 54.840 0.025 0.000 0.804 648 L CB 1.404 43.530 42.059 0.112 0.000 1.195 648 L HN 1.052 nan 8.230 nan 0.000 0.428 649 A N 4.104 126.957 122.820 0.056 0.000 2.340 649 A HA 0.552 4.894 4.320 0.038 0.000 0.331 649 A C -0.400 177.224 177.584 0.067 0.000 1.140 649 A CA -0.772 51.296 52.037 0.051 0.000 0.801 649 A CB 0.933 19.955 19.000 0.036 0.000 1.234 649 A HN 0.688 nan 8.150 nan 0.000 0.469 650 K N 0.969 121.402 120.400 0.055 0.000 2.336 650 K HA 0.213 4.556 4.320 0.038 0.000 0.262 650 K C 0.391 177.027 176.600 0.061 0.000 0.992 650 K CA -0.109 56.212 56.287 0.057 0.000 0.927 650 K CB 0.500 33.026 32.500 0.045 0.000 0.956 650 K HN 0.642 nan 8.250 nan 0.000 0.495 651 L N 0.830 122.092 121.223 0.066 0.000 2.189 651 L HA 0.114 4.476 4.340 0.038 0.000 0.199 651 L C 0.763 177.677 176.870 0.073 0.000 1.074 651 L CA 0.521 55.412 54.840 0.086 0.000 0.783 651 L CB -0.294 41.818 42.059 0.089 0.000 0.955 651 L HN 1.008 nan 8.230 nan 0.000 0.460 652 G N -0.255 108.579 108.800 0.058 0.000 3.276 652 G HA2 0.064 4.047 3.960 0.038 0.000 0.679 652 G HA3 0.064 4.047 3.960 0.038 0.000 0.679 652 G C 0.672 175.604 174.900 0.053 0.000 0.911 652 G CA 0.082 45.210 45.100 0.047 0.000 0.797 652 G HN 0.808 nan 8.290 nan 0.000 0.503 653 G N 2.219 111.047 108.800 0.047 0.000 2.201 653 G HA2 -0.066 3.917 3.960 0.038 0.000 0.212 653 G HA3 -0.066 3.917 3.960 0.038 0.000 0.212 653 G C 0.737 175.670 174.900 0.054 0.000 0.994 653 G CA 0.444 45.572 45.100 0.048 0.000 0.644 653 G HN 2.011 nan 8.290 nan 0.000 0.508 654 R N -0.664 119.870 120.500 0.057 0.000 3.225 654 R HA -0.144 4.219 4.340 0.038 0.000 0.245 654 R C -2.180 174.160 176.300 0.066 0.000 0.928 654 R CA 1.206 57.340 56.100 0.057 0.000 0.632 654 R CB -1.912 28.416 30.300 0.046 0.000 1.038 654 R HN 0.500 nan 8.270 nan 0.000 0.461 655 P HA -0.024 nan 4.420 nan 0.000 0.265 655 P C 0.605 177.969 177.300 0.106 0.000 1.193 655 P CA 0.414 63.580 63.100 0.110 0.000 0.765 655 P CB 0.534 32.347 31.700 0.188 0.000 0.823 656 T N -0.018 114.587 114.554 0.085 0.000 2.788 656 T HA 0.111 4.483 4.350 0.038 0.000 0.280 656 T C 1.127 175.902 174.700 0.126 0.000 0.984 656 T CA -0.213 61.942 62.100 0.092 0.000 0.972 656 T CB 0.157 69.041 68.868 0.027 0.000 1.039 656 T HN 0.487 nan 8.240 nan 0.000 0.530 657 Y N -0.370 119.989 120.300 0.098 0.000 2.352 657 Y HA 0.087 4.659 4.550 0.037 0.000 0.292 657 Y C 2.131 178.139 175.900 0.179 0.000 1.136 657 Y CA 1.200 59.386 58.100 0.144 0.000 1.227 657 Y CB -0.678 37.833 38.460 0.084 0.000 0.991 657 Y HN 0.739 nan 8.280 nan 0.000 0.545 658 E N 0.679 120.450 120.200 -0.716 0.000 2.072 658 E HA -0.151 4.222 4.350 0.038 0.000 0.190 658 E C 2.018 178.545 176.600 -0.121 0.000 0.982 658 E CA 1.233 57.346 56.400 -0.477 0.000 0.803 658 E CB -0.071 29.326 29.700 -0.505 0.000 0.755 658 E HN 0.672 nan 8.360 nan 0.000 0.453 659 E N -0.038 120.126 120.200 -0.061 0.000 2.110 659 E HA -0.209 4.163 4.350 0.038 0.000 0.193 659 E C 1.819 178.465 176.600 0.077 0.000 0.988 659 E CA 0.874 57.284 56.400 0.017 0.000 0.804 659 E CB -0.113 29.610 29.700 0.038 0.000 0.745 659 E HN 0.277 nan 8.360 nan 0.000 0.458 660 Y N 1.098 121.422 120.300 0.041 0.000 2.200 660 Y HA -0.140 4.434 4.550 0.039 0.000 0.290 660 Y C 1.810 177.775 175.900 0.109 0.000 1.137 660 Y CA 1.295 59.446 58.100 0.085 0.000 1.163 660 Y CB 0.007 38.542 38.460 0.124 0.000 0.988 660 Y HN -0.060 nan 8.280 nan 0.000 0.518 661 L N -0.362 120.914 121.223 0.087 0.000 2.270 661 L HA 0.197 4.560 4.340 0.038 0.000 0.210 661 L C 1.060 177.972 176.870 0.070 0.000 1.104 661 L CA 0.459 55.371 54.840 0.119 0.000 0.804 661 L CB -0.951 41.325 42.059 0.361 0.000 0.937 661 L HN 0.397 nan 8.230 nan 0.000 0.450 662 G N -0.225 108.591 108.800 0.027 0.000 2.767 662 G HA2 -0.231 3.752 3.960 0.038 0.000 0.686 662 G HA3 -0.231 3.752 3.960 0.038 0.000 0.686 662 G C 0.477 175.401 174.900 0.040 0.000 1.213 662 G CA -0.199 44.908 45.100 0.012 0.000 0.803 662 G HN 0.087 nan 8.290 nan 0.000 0.603 663 T N 0.835 115.397 114.554 0.013 0.000 2.759 663 T HA -0.113 4.260 4.350 0.038 0.000 0.269 663 T C 1.919 176.633 174.700 0.022 0.000 1.042 663 T CA 2.053 64.159 62.100 0.009 0.000 1.140 663 T CB -0.151 68.716 68.868 -0.002 0.000 0.864 663 T HN 0.674 nan 8.240 nan 0.000 0.455 664 E N -0.016 120.203 120.200 0.032 0.000 2.023 664 E HA -0.173 4.199 4.350 0.038 0.000 0.196 664 E C 2.035 178.687 176.600 0.086 0.000 1.003 664 E CA 1.342 57.767 56.400 0.042 0.000 0.809 664 E CB -0.276 29.445 29.700 0.036 0.000 0.755 664 E HN 0.510 nan 8.360 nan 0.000 0.449 665 Y N 1.188 121.462 120.300 -0.043 0.000 2.224 665 Y HA -0.196 4.378 4.550 0.040 0.000 0.289 665 Y C 2.113 177.989 175.900 -0.041 0.000 1.146 665 Y CA 0.787 58.858 58.100 -0.048 0.000 1.182 665 Y CB -0.415 38.015 38.460 -0.050 0.000 0.983 665 Y HN -0.159 nan 8.280 nan 0.000 0.524 666 V N 0.003 119.864 119.914 -0.088 0.000 2.490 666 V HA -0.295 3.848 4.120 0.038 0.000 0.250 666 V C 2.392 178.410 176.094 -0.127 0.000 1.061 666 V CA 2.399 64.624 62.300 -0.125 0.000 1.064 666 V CB -1.313 30.532 31.823 0.036 0.000 0.670 666 V HN 0.655 nan 8.190 nan 0.000 0.461 667 T N -1.853 112.659 114.554 -0.070 0.000 3.023 667 T HA 0.062 4.435 4.350 0.038 0.000 0.266 667 T C 1.846 176.496 174.700 -0.084 0.000 1.093 667 T CA 1.052 63.120 62.100 -0.053 0.000 1.129 667 T CB -0.126 68.731 68.868 -0.019 0.000 0.899 667 T HN 0.429 nan 8.240 nan 0.000 0.491 668 A N 1.696 124.451 122.820 -0.109 0.000 1.897 668 A HA 0.231 4.574 4.320 0.038 0.000 0.215 668 A C 2.305 179.774 177.584 -0.192 0.000 1.181 668 A CA 0.851 52.826 52.037 -0.103 0.000 0.620 668 A CB -0.673 18.311 19.000 -0.026 0.000 0.821 668 A HN 0.550 nan 8.150 nan 0.000 0.443 669 I N -0.071 120.271 120.570 -0.379 0.000 2.179 669 I HA -0.276 3.917 4.170 0.038 0.000 0.242 669 I C 3.012 178.938 176.117 -0.317 0.000 1.088 669 I CA 1.036 62.036 61.300 -0.499 0.000 1.357 669 I CB -0.561 36.804 38.000 -1.059 0.000 1.051 669 I HN 0.350 nan 8.210 nan 0.000 0.409 670 A N 1.428 124.113 122.820 -0.225 0.000 1.859 670 A HA -0.268 4.075 4.320 0.038 0.000 0.217 670 A C 2.135 179.699 177.584 -0.033 0.000 1.198 670 A CA 2.288 54.295 52.037 -0.050 0.000 0.629 670 A CB -0.917 18.090 19.000 0.011 0.000 0.830 670 A HN 0.455 nan 8.150 nan 0.000 0.446 671 N N -0.503 118.170 118.700 -0.045 0.000 2.166 671 N HA -0.138 4.625 4.740 0.038 0.000 0.186 671 N C 1.644 177.145 175.510 -0.016 0.000 1.019 671 N CA 1.598 54.634 53.050 -0.023 0.000 0.856 671 N CB -0.414 38.057 38.487 -0.026 0.000 0.993 671 N HN 0.431 nan 8.380 nan 0.000 0.426 672 L N 2.096 123.293 121.223 -0.042 0.000 2.072 672 L HA -0.033 4.330 4.340 0.038 0.000 0.205 672 L C 1.839 178.731 176.870 0.037 0.000 1.079 672 L CA 1.682 56.511 54.840 -0.017 0.000 0.752 672 L CB -0.455 41.562 42.059 -0.070 0.000 0.906 672 L HN -0.113 nan 8.230 nan 0.000 0.436 673 K N 0.157 120.561 120.400 0.007 0.000 2.209 673 K HA -0.168 4.175 4.320 0.038 0.000 0.204 673 K C 1.958 178.598 176.600 0.066 0.000 1.048 673 K CA 1.083 57.399 56.287 0.047 0.000 0.940 673 K CB -0.233 32.289 32.500 0.036 0.000 0.729 673 K HN 0.438 nan 8.250 nan 0.000 0.451 674 K N 0.063 120.493 120.400 0.050 0.000 2.360 674 K HA -0.081 4.262 4.320 0.038 0.000 0.201 674 K C 2.080 178.716 176.600 0.061 0.000 1.046 674 K CA 0.649 56.964 56.287 0.047 0.000 0.945 674 K CB -0.081 32.438 32.500 0.031 0.000 0.750 674 K HN 0.089 nan 8.250 nan 0.000 0.464 675 c N 0.287 118.946 118.600 0.099 0.000 2.505 675 c HA 0.035 4.627 4.570 0.038 0.000 0.279 675 c C 1.575 175.744 174.090 0.132 0.000 1.316 675 c CA 0.403 56.808 56.329 0.126 0.000 1.720 675 c CB -0.254 42.390 42.510 0.224 0.000 2.050 675 c HN 0.502 nan 8.230 nan 0.000 0.493 682 E N -1.054 119.168 120.200 0.036 0.000 2.343 682 E HA 0.716 5.089 4.350 0.038 0.000 0.286 682 E C -0.220 176.380 176.600 -0.000 0.000 0.915 682 E CA 0.450 56.861 56.400 0.019 0.000 0.784 682 E CB 2.109 31.822 29.700 0.021 0.000 1.251 682 E HN 0.101 nan 8.360 nan 0.000 0.407 683 A N 1.540 124.347 122.820 -0.021 0.000 3.447 683 A HA 0.330 4.673 4.320 0.038 0.000 0.160 683 A C -0.764 176.795 177.584 -0.041 0.000 1.326 683 A CA 0.338 52.358 52.037 -0.028 0.000 1.399 683 A CB 0.131 19.111 19.000 -0.033 0.000 1.167 683 A HN 1.247 nan 8.150 nan 0.000 0.527 684 c N -0.312 118.247 118.600 -0.068 0.000 2.589 684 c HA 0.308 4.901 4.570 0.038 0.000 0.302 684 c C 1.283 175.313 174.090 -0.100 0.000 0.696 684 c CA -0.318 55.975 56.329 -0.060 0.000 2.871 684 c CB -1.949 40.555 42.510 -0.010 0.000 1.767 684 c HN 2.326 nan 8.230 nan 0.000 0.509 685 A N 3.895 126.559 122.820 -0.260 0.000 2.272 685 A HA 0.374 4.717 4.320 0.038 0.000 0.213 685 A C 0.489 177.477 177.584 -0.993 0.000 1.183 685 A CA 1.738 53.412 52.037 -0.605 0.000 0.719 685 A CB -0.306 18.236 19.000 -0.763 0.000 0.771 685 A HN 1.135 nan 8.150 nan 0.000 0.484 686 F N 0.000 119.933 119.950 -0.028 0.000 2.286 686 F HA 0.000 4.549 4.527 0.037 0.000 0.279 686 F CA 0.000 57.983 58.000 -0.029 0.000 1.383 686 F CB 0.000 38.977 39.000 -0.039 0.000 1.145 686 F HN 0.000 nan 8.300 nan 0.000 0.574