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 2nuv_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 0.000 175.937 175.900 0.062 0.000 1.272 342 Y CA 0.000 58.118 58.100 0.030 0.000 1.940 342 Y CB 0.000 38.469 38.460 0.016 0.000 1.050 343 T N 3.340 118.072 114.554 0.297 0.000 3.607 343 T HA 0.311 4.709 4.350 0.079 0.000 0.225 343 T C -0.004 174.864 174.700 0.280 0.000 0.904 343 T CA -0.079 62.252 62.100 0.385 0.000 0.962 343 T CB -0.759 68.334 68.868 0.375 0.000 1.221 343 T HN 0.071 nan 8.240 nan 0.000 0.641 344 R N 0.850 121.481 120.500 0.218 0.000 2.532 344 R HA 0.624 5.012 4.340 0.079 0.000 0.295 344 R C -0.916 175.464 176.300 0.134 0.000 0.968 344 R CA -0.878 55.299 56.100 0.129 0.000 0.916 344 R CB 2.035 32.365 30.300 0.050 0.000 1.124 344 R HN 0.160 nan 8.270 nan 0.000 0.463 345 V N 3.198 123.171 119.914 0.098 0.000 2.435 345 V HA 0.219 4.386 4.120 0.079 0.000 0.290 345 V C -0.100 176.034 176.094 0.066 0.000 1.030 345 V CA -0.764 61.608 62.300 0.121 0.000 0.881 345 V CB 1.959 33.898 31.823 0.193 0.000 0.983 345 V HN 0.465 nan 8.190 nan 0.000 0.445 346 V N 4.900 124.856 119.914 0.070 0.000 2.334 346 V HA 0.258 4.425 4.120 0.079 0.000 0.267 346 V C -0.062 176.088 176.094 0.094 0.000 1.040 346 V CA -0.535 61.791 62.300 0.044 0.000 0.866 346 V CB 0.943 32.769 31.823 0.004 0.000 1.019 346 V HN 0.846 nan 8.190 nan 0.000 0.468 347 W N 4.892 126.145 121.300 -0.080 0.000 2.303 347 W HA 0.402 5.109 4.660 0.078 0.000 0.334 347 W C -0.296 176.218 176.519 -0.009 0.000 1.197 347 W CA -0.540 56.799 57.345 -0.010 0.000 1.262 347 W CB 1.708 31.184 29.460 0.027 0.000 1.153 347 W HN 0.555 nan 8.180 nan 0.000 0.596 348 c N 5.208 123.620 118.600 -0.315 0.000 2.264 348 c HA 0.721 5.339 4.570 0.079 0.000 0.324 348 c C 0.277 174.350 174.090 -0.028 0.000 1.267 348 c CA -0.337 55.896 56.329 -0.159 0.000 1.618 348 c CB -0.731 41.628 42.510 -0.252 0.000 2.278 348 c HN 0.572 nan 8.230 nan 0.000 0.499 349 A N 5.146 128.017 122.820 0.084 0.000 2.306 349 A HA 0.694 5.061 4.320 0.079 0.000 0.314 349 A C -0.584 177.011 177.584 0.018 0.000 1.164 349 A CA -0.310 51.802 52.037 0.124 0.000 0.822 349 A CB 0.752 19.840 19.000 0.147 0.000 1.130 349 A HN 0.809 nan 8.150 nan 0.000 0.496 350 V N 2.561 122.479 119.914 0.008 0.000 2.328 350 V HA 0.651 4.819 4.120 0.079 0.000 0.278 350 V C 0.788 176.851 176.094 -0.051 0.000 1.021 350 V CA 0.828 63.095 62.300 -0.055 0.000 0.838 350 V CB -0.053 31.719 31.823 -0.084 0.000 0.999 350 V HN 1.965 nan 8.190 nan 0.000 0.447 351 G N 7.246 116.008 108.800 -0.064 0.000 2.730 351 G HA2 -0.092 3.916 3.960 0.079 0.000 0.686 351 G HA3 -0.092 3.916 3.960 0.079 0.000 0.686 351 G C -1.654 173.233 174.900 -0.021 0.000 1.343 351 G CA -0.187 44.877 45.100 -0.061 0.000 0.826 351 G HN 0.515 nan 8.290 nan 0.000 0.582 352 P HA -0.030 nan 4.420 nan 0.000 0.223 352 P C 1.132 178.444 177.300 0.021 0.000 1.151 352 P CA 1.600 64.700 63.100 0.000 0.000 0.787 352 P CB 0.216 31.911 31.700 -0.007 0.000 0.788 353 E N 0.387 120.603 120.200 0.026 0.000 2.076 353 E HA -0.104 4.294 4.350 0.079 0.000 0.190 353 E C 2.067 178.712 176.600 0.074 0.000 0.979 353 E CA 0.739 57.169 56.400 0.050 0.000 0.807 353 E CB -0.164 29.569 29.700 0.055 0.000 0.761 353 E HN 0.398 nan 8.360 nan 0.000 0.454 354 E N 0.823 121.069 120.200 0.076 0.000 2.204 354 E HA -0.195 4.203 4.350 0.079 0.000 0.194 354 E C 2.111 178.782 176.600 0.119 0.000 0.989 354 E CA 0.515 56.982 56.400 0.112 0.000 0.824 354 E CB 0.027 29.795 29.700 0.113 0.000 0.756 354 E HN 0.250 nan 8.360 nan 0.000 0.477 355 Q N 1.528 121.376 119.800 0.080 0.000 2.079 355 Q HA -0.195 4.193 4.340 0.079 0.000 0.200 355 Q C 2.204 178.243 176.000 0.066 0.000 0.974 355 Q CA 1.313 57.158 55.803 0.069 0.000 0.840 355 Q CB 0.057 28.815 28.738 0.034 0.000 0.898 355 Q HN 0.036 nan 8.270 nan 0.000 0.430 356 K N 0.665 121.101 120.400 0.060 0.000 2.057 356 K HA -0.213 4.154 4.320 0.079 0.000 0.207 356 K C 2.175 178.821 176.600 0.078 0.000 1.049 356 K CA 1.593 57.912 56.287 0.053 0.000 0.931 356 K CB -0.094 32.436 32.500 0.050 0.000 0.714 356 K HN 0.053 nan 8.250 nan 0.000 0.440 357 K N 0.464 120.936 120.400 0.119 0.000 2.057 357 K HA -0.183 4.184 4.320 0.079 0.000 0.207 357 K C 2.262 178.978 176.600 0.193 0.000 1.049 357 K CA 1.638 58.035 56.287 0.184 0.000 0.931 357 K CB -0.385 32.236 32.500 0.203 0.000 0.714 357 K HN 0.298 nan 8.250 nan 0.000 0.440 358 c N 1.474 120.190 118.600 0.193 0.000 2.429 358 c HA -0.081 4.536 4.570 0.079 0.000 0.277 358 c C 2.555 176.682 174.090 0.061 0.000 1.262 358 c CA 1.188 57.653 56.329 0.226 0.000 1.733 358 c CB -0.781 41.869 42.510 0.235 0.000 2.010 358 c HN 0.563 nan 8.230 nan 0.000 0.483 359 Q N -0.484 119.323 119.800 0.012 0.000 2.224 359 Q HA -0.227 4.160 4.340 0.079 0.000 0.203 359 Q C 2.224 178.148 176.000 -0.127 0.000 0.970 359 Q CA 1.588 57.357 55.803 -0.057 0.000 0.865 359 Q CB -0.152 28.567 28.738 -0.031 0.000 0.922 359 Q HN 0.744 nan 8.270 nan 0.000 0.445 360 Q N -0.508 119.208 119.800 -0.141 0.000 2.046 360 Q HA -0.179 4.208 4.340 0.079 0.000 0.200 360 Q C 1.541 177.146 176.000 -0.658 0.000 0.975 360 Q CA 1.369 57.002 55.803 -0.283 0.000 0.836 360 Q CB -0.154 28.500 28.738 -0.141 0.000 0.896 360 Q HN 0.476 nan 8.270 nan 0.000 0.428 361 W N 0.129 120.797 121.300 -1.054 0.000 2.374 361 W HA -0.087 4.621 4.660 0.080 0.000 0.288 361 W C 2.306 178.419 176.519 -0.675 0.000 1.218 361 W CA 1.482 58.058 57.345 -1.282 0.000 1.245 361 W CB -0.819 28.212 29.460 -0.715 0.000 1.126 361 W HN 0.103 nan 8.180 nan 0.000 0.545 362 S N -0.280 115.189 115.700 -0.384 0.000 2.355 362 S HA -0.259 4.258 4.470 0.079 0.000 0.222 362 S C 1.970 176.416 174.600 -0.257 0.000 1.031 362 S CA 1.731 59.715 58.200 -0.361 0.000 0.993 362 S CB -0.628 62.423 63.200 -0.248 0.000 0.859 362 S HN 0.481 nan 8.310 nan 0.000 0.453 363 Q N 0.045 119.709 119.800 -0.226 0.000 2.045 363 Q HA -0.186 4.202 4.340 0.079 0.000 0.206 363 Q C 2.196 178.105 176.000 -0.151 0.000 0.991 363 Q CA 1.831 57.536 55.803 -0.162 0.000 0.851 363 Q CB -0.184 28.465 28.738 -0.148 0.000 0.911 363 Q HN 0.473 nan 8.270 nan 0.000 0.418 364 Q N -0.305 119.349 119.800 -0.243 0.000 2.291 364 Q HA -0.083 4.305 4.340 0.079 0.000 0.205 364 Q C 2.016 178.033 176.000 0.029 0.000 0.970 364 Q CA 1.475 57.179 55.803 -0.165 0.000 0.876 364 Q CB 0.045 28.518 28.738 -0.442 0.000 0.935 364 Q HN 0.492 nan 8.270 nan 0.000 0.455 365 S N -1.296 114.376 115.700 -0.048 0.000 2.593 365 S HA 0.226 4.744 4.470 0.079 0.000 0.217 365 S C 1.303 175.920 174.600 0.029 0.000 0.966 365 S CA 0.454 58.704 58.200 0.084 0.000 0.914 365 S CB 0.186 63.349 63.200 -0.061 0.000 0.776 365 S HN 0.414 nan 8.310 nan 0.000 0.523 366 G N 1.335 110.128 108.800 -0.011 0.000 2.198 366 G HA2 -0.317 3.691 3.960 0.079 0.000 0.257 366 G HA3 -0.317 3.691 3.960 0.079 0.000 0.257 366 G C 0.230 175.107 174.900 -0.037 0.000 1.042 366 G CA 0.138 45.232 45.100 -0.010 0.000 0.791 366 G HN 0.622 nan 8.290 nan 0.000 0.502 367 Q N -2.345 117.405 119.800 -0.084 0.000 2.494 367 Q HA -0.225 4.163 4.340 0.079 0.000 0.266 367 Q C 1.433 177.377 176.000 -0.093 0.000 1.053 367 Q CA 0.919 56.656 55.803 -0.109 0.000 1.029 367 Q CB -1.030 27.656 28.738 -0.086 0.000 1.423 367 Q HN 0.594 nan 8.270 nan 0.000 0.516 368 N N -0.622 118.032 118.700 -0.076 0.000 2.396 368 N HA -0.001 4.787 4.740 0.079 0.000 0.180 368 N C 0.031 175.483 175.510 -0.098 0.000 1.028 368 N CA 0.814 53.846 53.050 -0.029 0.000 0.893 368 N CB 0.545 39.055 38.487 0.038 0.000 0.967 368 N HN 0.069 nan 8.380 nan 0.000 0.440 369 V N 0.211 119.974 119.914 -0.252 0.000 2.487 369 V HA 0.355 4.523 4.120 0.079 0.000 0.298 369 V C 0.133 176.009 176.094 -0.362 0.000 1.028 369 V CA -0.542 61.501 62.300 -0.429 0.000 0.860 369 V CB 2.086 33.262 31.823 -1.079 0.000 0.991 369 V HN -0.101 nan 8.190 nan 0.000 0.427 370 T N 3.283 117.703 114.554 -0.223 0.000 2.926 370 T HA 0.596 4.994 4.350 0.079 0.000 0.289 370 T C -0.824 173.826 174.700 -0.085 0.000 1.054 370 T CA -0.234 61.778 62.100 -0.146 0.000 1.015 370 T CB 1.514 70.326 68.868 -0.093 0.000 1.167 370 T HN 0.751 nan 8.240 nan 0.000 0.526 371 c N 1.862 120.433 118.600 -0.047 0.000 2.561 371 c HA 0.972 5.589 4.570 0.079 0.000 0.319 371 c C 0.127 174.221 174.090 0.005 0.000 1.198 371 c CA -0.893 55.445 56.329 0.015 0.000 1.665 371 c CB 0.633 43.161 42.510 0.030 0.000 2.258 371 c HN 0.995 nan 8.230 nan 0.000 0.493 372 A N 1.670 124.501 122.820 0.017 0.000 2.401 372 A HA 0.957 5.324 4.320 0.079 0.000 0.310 372 A C -0.553 177.025 177.584 -0.009 0.000 1.075 372 A CA -0.286 51.742 52.037 -0.016 0.000 0.746 372 A CB 1.272 20.247 19.000 -0.041 0.000 1.277 372 A HN 0.831 nan 8.150 nan 0.000 0.425 373 T N 0.478 115.016 114.554 -0.026 0.000 2.912 373 T HA 0.781 5.179 4.350 0.079 0.000 0.299 373 T C -0.316 174.351 174.700 -0.055 0.000 1.052 373 T CA 0.103 62.186 62.100 -0.028 0.000 0.996 373 T CB 1.768 70.628 68.868 -0.013 0.000 1.070 373 T HN 1.574 nan 8.240 nan 0.000 0.465 374 A N 0.853 123.630 122.820 -0.071 0.000 2.532 374 A HA 0.789 5.156 4.320 0.079 0.000 0.290 374 A C 0.877 178.405 177.584 -0.092 0.000 1.143 374 A CA -0.694 51.288 52.037 -0.091 0.000 0.728 374 A CB 1.264 20.190 19.000 -0.124 0.000 1.317 374 A HN 0.654 nan 8.150 nan 0.000 0.414 375 S N -0.382 115.261 115.700 -0.094 0.000 2.470 375 S HA 0.110 4.627 4.470 0.079 0.000 0.225 375 S C 0.872 175.397 174.600 -0.124 0.000 1.006 375 S CA 1.307 59.448 58.200 -0.098 0.000 0.934 375 S CB -0.199 62.953 63.200 -0.080 0.000 0.778 375 S HN 1.215 nan 8.310 nan 0.000 0.517 376 T N -2.567 111.907 114.554 -0.134 0.000 2.883 376 T HA 0.373 4.771 4.350 0.079 0.000 0.296 376 T C 0.828 175.404 174.700 -0.207 0.000 1.117 376 T CA -0.575 61.432 62.100 -0.155 0.000 1.006 376 T CB 1.348 70.150 68.868 -0.110 0.000 1.191 376 T HN -0.170 nan 8.240 nan 0.000 0.508 377 T N 1.019 115.400 114.554 -0.287 0.000 2.746 377 T HA -0.095 4.303 4.350 0.079 0.000 0.267 377 T C 1.366 175.843 174.700 -0.373 0.000 1.039 377 T CA 1.666 63.498 62.100 -0.446 0.000 1.142 377 T CB -0.555 67.717 68.868 -0.993 0.000 0.866 377 T HN 0.690 nan 8.240 nan 0.000 0.444 378 D N 1.241 121.483 120.400 -0.263 0.000 2.123 378 D HA -0.097 4.590 4.640 0.079 0.000 0.196 378 D C 1.923 178.006 176.300 -0.363 0.000 0.992 378 D CA 1.047 54.943 54.000 -0.174 0.000 0.833 378 D CB -0.449 40.404 40.800 0.088 0.000 0.954 378 D HN 0.291 nan 8.370 nan 0.000 0.455 379 D N -0.427 119.813 120.400 -0.268 0.000 2.144 379 D HA -0.100 4.587 4.640 0.079 0.000 0.199 379 D C 2.090 178.222 176.300 -0.280 0.000 0.984 379 D CA 0.495 54.333 54.000 -0.271 0.000 0.834 379 D CB -0.423 40.272 40.800 -0.175 0.000 0.955 379 D HN 0.189 nan 8.370 nan 0.000 0.465 380 c N 0.057 118.502 118.600 -0.258 0.000 2.440 380 c HA -0.007 4.611 4.570 0.079 0.000 0.278 380 c C 2.737 176.665 174.090 -0.270 0.000 1.295 380 c CA -0.014 56.170 56.329 -0.243 0.000 1.738 380 c CB -0.902 41.466 42.510 -0.237 0.000 1.987 380 c HN 0.343 nan 8.230 nan 0.000 0.492 381 I N -0.027 120.358 120.570 -0.308 0.000 2.286 381 I HA -0.165 4.053 4.170 0.079 0.000 0.248 381 I C 2.352 178.267 176.117 -0.337 0.000 1.115 381 I CA 1.307 62.434 61.300 -0.289 0.000 1.392 381 I CB -0.360 37.494 38.000 -0.243 0.000 1.065 381 I HN 0.133 nan 8.210 nan 0.000 0.418 382 V N 0.963 120.589 119.914 -0.480 0.000 2.358 382 V HA -0.256 3.912 4.120 0.079 0.000 0.246 382 V C 2.368 178.313 176.094 -0.248 0.000 1.047 382 V CA 1.566 63.605 62.300 -0.435 0.000 1.035 382 V CB -0.450 31.058 31.823 -0.525 0.000 0.658 382 V HN 0.366 nan 8.190 nan 0.000 0.452 383 L N -0.476 120.615 121.223 -0.221 0.000 2.079 383 L HA -0.171 4.217 4.340 0.079 0.000 0.210 383 L C 2.456 179.242 176.870 -0.140 0.000 1.081 383 L CA 1.149 55.895 54.840 -0.157 0.000 0.752 383 L CB -0.672 41.299 42.059 -0.146 0.000 0.896 383 L HN 0.216 nan 8.230 nan 0.000 0.433 384 V N 0.049 119.866 119.914 -0.162 0.000 2.307 384 V HA -0.277 3.890 4.120 0.079 0.000 0.245 384 V C 2.417 178.447 176.094 -0.107 0.000 1.045 384 V CA 1.569 63.787 62.300 -0.137 0.000 1.024 384 V CB -0.369 31.359 31.823 -0.158 0.000 0.651 384 V HN 0.334 nan 8.190 nan 0.000 0.449 385 L N -0.341 120.812 121.223 -0.117 0.000 2.043 385 L HA -0.237 4.151 4.340 0.079 0.000 0.212 385 L C 2.512 179.343 176.870 -0.066 0.000 1.075 385 L CA 1.765 56.556 54.840 -0.082 0.000 0.752 385 L CB -0.637 41.374 42.059 -0.080 0.000 0.891 385 L HN 0.310 nan 8.230 nan 0.000 0.432 386 K N -0.310 120.043 120.400 -0.078 0.000 2.439 386 K HA 0.016 4.383 4.320 0.079 0.000 0.197 386 K C 1.289 177.859 176.600 -0.049 0.000 1.041 386 K CA 0.687 56.939 56.287 -0.059 0.000 0.970 386 K CB 0.044 32.504 32.500 -0.067 0.000 0.773 386 K HN 0.483 nan 8.250 nan 0.000 0.479 387 G N 1.679 110.446 108.800 -0.055 0.000 2.141 387 G HA2 -0.274 3.734 3.960 0.079 0.000 0.242 387 G HA3 -0.274 3.734 3.960 0.079 0.000 0.242 387 G C 0.416 175.291 174.900 -0.041 0.000 0.982 387 G CA 0.370 45.445 45.100 -0.042 0.000 0.662 387 G HN 0.426 nan 8.290 nan 0.000 0.527 388 E N -0.168 119.999 120.200 -0.055 0.000 2.442 388 E HA 0.496 4.894 4.350 0.079 0.000 0.195 388 E C 1.184 177.750 176.600 -0.057 0.000 1.030 388 E CA 0.729 57.098 56.400 -0.052 0.000 0.869 388 E CB 0.364 30.028 29.700 -0.059 0.000 0.857 388 E HN 0.885 nan 8.360 nan 0.000 0.505 389 A N 0.094 122.871 122.820 -0.072 0.000 2.556 389 A HA 0.348 4.715 4.320 0.079 0.000 0.294 389 A C -0.607 176.927 177.584 -0.084 0.000 1.091 389 A CA -0.727 51.261 52.037 -0.082 0.000 0.704 389 A CB 1.398 20.323 19.000 -0.124 0.000 1.300 389 A HN -0.102 nan 8.150 nan 0.000 0.406 390 D N -0.136 120.219 120.400 -0.075 0.000 2.379 390 D HA 0.447 5.134 4.640 0.079 0.000 0.218 390 D C 0.614 176.840 176.300 -0.124 0.000 1.006 390 D CA 1.685 55.654 54.000 -0.053 0.000 0.893 390 D CB 1.003 41.822 40.800 0.031 0.000 1.019 390 D HN 0.936 nan 8.370 nan 0.000 0.503 391 A N 0.175 122.823 122.820 -0.287 0.000 2.544 391 A HA 0.631 4.998 4.320 0.079 0.000 0.291 391 A C -1.889 175.010 177.584 -1.142 0.000 1.055 391 A CA -0.795 50.934 52.037 -0.513 0.000 0.651 391 A CB 0.800 19.596 19.000 -0.339 0.000 1.296 391 A HN 0.120 nan 8.150 nan 0.000 0.431 392 L N -1.549 119.039 121.223 -1.058 0.000 2.710 392 L HA 0.773 5.161 4.340 0.079 0.000 0.260 392 L C -1.042 175.616 176.870 -0.354 0.000 0.993 392 L CA -0.923 53.269 54.840 -1.080 0.000 0.877 392 L CB 1.847 43.544 42.059 -0.604 0.000 1.461 392 L HN 0.704 nan 8.230 nan 0.000 0.413 393 N N 1.108 119.818 118.700 0.015 0.000 2.472 393 N HA 0.729 5.517 4.740 0.079 0.000 0.277 393 N C -1.476 174.096 175.510 0.104 0.000 1.081 393 N CA -0.142 53.013 53.050 0.174 0.000 0.973 393 N CB 0.967 39.543 38.487 0.149 0.000 1.105 393 N HN 0.688 nan 8.380 nan 0.000 0.470 394 L N 1.386 122.688 121.223 0.132 0.000 2.388 394 L HA 0.404 4.792 4.340 0.079 0.000 0.264 394 L C -0.215 176.653 176.870 -0.003 0.000 0.998 394 L CA -1.245 53.664 54.840 0.114 0.000 0.817 394 L CB 1.947 44.088 42.059 0.136 0.000 1.338 394 L HN 0.583 nan 8.230 nan 0.000 0.414 395 D N 0.783 121.059 120.400 -0.206 0.000 2.368 395 D HA 0.144 4.832 4.640 0.079 0.000 0.240 395 D C 1.308 177.607 176.300 -0.002 0.000 1.169 395 D CA 0.452 54.054 54.000 -0.664 0.000 0.906 395 D CB 1.694 42.189 40.800 -0.508 0.000 1.187 395 D HN 0.610 nan 8.370 nan 0.000 0.435 396 G N 1.451 110.364 108.800 0.189 0.000 2.475 396 G HA2 -0.222 3.785 3.960 0.079 0.000 0.220 396 G HA3 -0.222 3.785 3.960 0.079 0.000 0.220 396 G C 1.380 176.500 174.900 0.366 0.000 1.125 396 G CA 0.694 46.018 45.100 0.373 0.000 0.755 396 G HN 0.624 nan 8.290 nan 0.000 0.565 397 G N -0.344 108.570 108.800 0.189 0.000 2.432 397 G HA2 -0.136 3.871 3.960 0.079 0.000 0.219 397 G HA3 -0.136 3.871 3.960 0.079 0.000 0.219 397 G C 1.541 176.493 174.900 0.086 0.000 1.135 397 G CA 0.851 45.991 45.100 0.066 0.000 0.767 397 G HN 0.447 nan 8.290 nan 0.000 0.550 398 Y N 0.407 120.800 120.300 0.154 0.000 2.420 398 Y HA 0.192 4.791 4.550 0.081 0.000 0.292 398 Y C 2.707 178.679 175.900 0.120 0.000 1.119 398 Y CA -0.760 57.408 58.100 0.113 0.000 1.229 398 Y CB -0.143 38.347 38.460 0.049 0.000 1.026 398 Y HN 0.058 nan 8.280 nan 0.000 0.554 399 I N -0.768 119.986 120.570 0.307 0.000 2.208 399 I HA -0.368 3.850 4.170 0.079 0.000 0.245 399 I C 2.254 178.505 176.117 0.223 0.000 1.097 399 I CA 1.733 63.188 61.300 0.258 0.000 1.363 399 I CB -1.288 36.928 38.000 0.359 0.000 1.051 399 I HN 0.244 nan 8.210 nan 0.000 0.413 400 Y N 2.141 122.541 120.300 0.166 0.000 2.097 400 Y HA -0.304 4.295 4.550 0.081 0.000 0.282 400 Y C 2.845 178.714 175.900 -0.051 0.000 1.152 400 Y CA 2.578 60.745 58.100 0.112 0.000 1.136 400 Y CB -0.642 37.865 38.460 0.079 0.000 0.975 400 Y HN 0.077 nan 8.280 nan 0.000 0.498 401 T N 0.629 115.266 114.554 0.138 0.000 2.684 401 T HA -0.245 4.153 4.350 0.079 0.000 0.267 401 T C 2.050 176.717 174.700 -0.056 0.000 1.036 401 T CA 1.697 63.826 62.100 0.049 0.000 1.148 401 T CB -0.826 68.183 68.868 0.235 0.000 0.863 401 T HN 0.517 nan 8.240 nan 0.000 0.436 402 A N 1.098 123.904 122.820 -0.023 0.000 1.969 402 A HA 0.163 4.530 4.320 0.079 0.000 0.218 402 A C 2.596 180.027 177.584 -0.254 0.000 1.169 402 A CA 1.768 53.761 52.037 -0.073 0.000 0.635 402 A CB -1.221 17.759 19.000 -0.034 0.000 0.810 402 A HN 0.518 nan 8.150 nan 0.000 0.445 403 G N -0.204 108.282 108.800 -0.525 0.000 2.418 403 G HA2 -0.193 3.814 3.960 0.079 0.000 0.217 403 G HA3 -0.193 3.814 3.960 0.079 0.000 0.217 403 G C 1.578 175.820 174.900 -1.097 0.000 1.158 403 G CA 0.905 45.301 45.100 -1.173 0.000 0.771 403 G HN 0.397 nan 8.290 nan 0.000 0.545 404 K N 0.036 119.918 120.400 -0.863 0.000 2.209 404 K HA -0.024 4.344 4.320 0.079 0.000 0.204 404 K C 2.055 178.511 176.600 -0.239 0.000 1.048 404 K CA 0.571 56.587 56.287 -0.451 0.000 0.940 404 K CB -0.528 31.736 32.500 -0.392 0.000 0.729 404 K HN 0.346 nan 8.250 nan 0.000 0.451 405 c N 0.289 118.768 118.600 -0.202 0.000 2.613 405 c HA 0.227 4.844 4.570 0.079 0.000 0.273 405 c C 1.482 175.528 174.090 -0.072 0.000 1.304 405 c CA 0.249 56.532 56.329 -0.077 0.000 1.702 405 c CB -0.982 41.544 42.510 0.027 0.000 1.792 405 c HN 0.707 nan 8.230 nan 0.000 0.588 406 G N 0.493 109.224 108.800 -0.114 0.000 2.175 406 G HA2 -0.197 3.810 3.960 0.079 0.000 0.244 406 G HA3 -0.197 3.810 3.960 0.079 0.000 0.244 406 G C 0.061 174.932 174.900 -0.048 0.000 0.982 406 G CA -0.278 44.787 45.100 -0.058 0.000 0.641 406 G HN 0.491 nan 8.290 nan 0.000 0.527 407 L N 0.864 122.038 121.223 -0.081 0.000 2.436 407 L HA 0.631 5.018 4.340 0.079 0.000 0.265 407 L C 1.011 177.867 176.870 -0.024 0.000 1.168 407 L CA -0.598 54.210 54.840 -0.054 0.000 0.815 407 L CB 1.365 43.382 42.059 -0.069 0.000 1.109 407 L HN 0.327 nan 8.230 nan 0.000 0.462 408 V N 0.203 120.122 119.914 0.008 0.000 2.823 408 V HA 0.568 4.735 4.120 0.079 0.000 0.312 408 V C -2.655 173.453 176.094 0.024 0.000 1.072 408 V CA -2.704 59.624 62.300 0.046 0.000 0.937 408 V CB 1.655 33.515 31.823 0.062 0.000 1.013 408 V HN 0.497 nan 8.190 nan 0.000 0.430 409 P HA 0.259 nan 4.420 nan 0.000 0.267 409 P C 0.332 177.612 177.300 -0.033 0.000 1.205 409 P CA 0.264 63.310 63.100 -0.089 0.000 0.765 409 P CB 1.326 32.893 31.700 -0.222 0.000 0.828 410 V N 3.533 123.442 119.914 -0.009 0.000 2.948 410 V HA 0.232 4.399 4.120 0.079 0.000 0.234 410 V C 0.654 176.792 176.094 0.073 0.000 1.205 410 V CA 0.722 63.056 62.300 0.057 0.000 1.234 410 V CB -0.210 31.677 31.823 0.106 0.000 1.020 410 V HN 0.327 nan 8.190 nan 0.000 0.491 411 L N -0.463 120.815 121.223 0.093 0.000 2.424 411 L HA 0.856 5.243 4.340 0.079 0.000 0.258 411 L C -0.876 176.060 176.870 0.110 0.000 0.995 411 L CA -0.577 54.333 54.840 0.116 0.000 0.821 411 L CB 2.192 44.351 42.059 0.167 0.000 1.383 411 L HN 0.187 nan 8.230 nan 0.000 0.410 412 A N 0.846 123.740 122.820 0.124 0.000 2.356 412 A HA 0.619 4.987 4.320 0.079 0.000 0.323 412 A C -0.722 176.945 177.584 0.138 0.000 1.119 412 A CA -0.572 51.567 52.037 0.171 0.000 0.790 412 A CB 1.088 20.257 19.000 0.281 0.000 1.273 412 A HN 0.730 nan 8.150 nan 0.000 0.452 413 E N 0.788 121.080 120.200 0.153 0.000 2.414 413 E HA 0.054 4.452 4.350 0.079 0.000 0.263 413 E C -0.610 175.982 176.600 -0.014 0.000 1.000 413 E CA 0.310 56.721 56.400 0.018 0.000 0.914 413 E CB 0.506 30.226 29.700 0.034 0.000 0.948 413 E HN 0.583 nan 8.360 nan 0.000 0.444 414 N N 2.331 120.967 118.700 -0.107 0.000 2.442 414 N HA 0.101 4.889 4.740 0.079 0.000 0.274 414 N C -0.538 174.894 175.510 -0.131 0.000 1.002 414 N CA -0.478 52.524 53.050 -0.080 0.000 0.910 414 N CB 1.179 39.635 38.487 -0.053 0.000 1.244 414 N HN 0.305 nan 8.380 nan 0.000 0.492 415 R N 2.164 122.596 120.500 -0.114 0.000 2.652 415 R HA 0.169 4.556 4.340 0.079 0.000 0.272 415 R C -0.354 175.878 176.300 -0.114 0.000 1.162 415 R CA -0.161 55.859 56.100 -0.133 0.000 1.199 415 R CB 0.594 30.812 30.300 -0.136 0.000 1.166 415 R HN 0.337 nan 8.270 nan 0.000 0.597 416 K N 0.706 121.035 120.400 -0.118 0.000 2.284 416 K HA 0.104 4.471 4.320 0.079 0.000 0.287 416 K C -1.408 175.124 176.600 -0.113 0.000 1.081 416 K CA 0.137 56.363 56.287 -0.102 0.000 0.910 416 K CB 0.688 33.130 32.500 -0.098 0.000 1.088 416 K HN 0.445 nan 8.250 nan 0.000 0.478 417 S N 1.872 117.515 115.700 -0.096 0.000 2.546 417 S HA 0.243 4.760 4.470 0.079 0.000 0.272 417 S C -0.042 174.518 174.600 -0.067 0.000 1.140 417 S CA -0.697 57.444 58.200 -0.099 0.000 0.920 417 S CB 1.205 64.338 63.200 -0.110 0.000 1.083 417 S HN 0.584 nan 8.310 nan 0.000 0.476 418 S N 2.623 118.289 115.700 -0.057 0.000 2.540 418 S HA 0.353 4.871 4.470 0.079 0.000 0.218 418 S C 0.171 174.769 174.600 -0.003 0.000 0.977 418 S CA -0.324 57.858 58.200 -0.030 0.000 0.918 418 S CB -0.035 63.145 63.200 -0.034 0.000 0.806 418 S HN 0.433 nan 8.310 nan 0.000 0.496 419 K N 2.318 122.718 120.400 0.000 0.000 2.201 419 K HA 0.307 4.675 4.320 0.079 0.000 0.278 419 K C -0.163 176.535 176.600 0.162 0.000 1.027 419 K CA -0.166 56.152 56.287 0.052 0.000 0.909 419 K CB -0.075 32.445 32.500 0.033 0.000 1.062 419 K HN 0.428 nan 8.250 nan 0.000 0.465 420 H N 0.371 119.424 119.070 -0.028 0.000 3.148 420 H HA -0.128 4.476 4.556 0.080 0.000 0.273 420 H C 0.878 176.193 175.328 -0.021 0.000 1.305 420 H CA 0.458 56.493 56.048 -0.022 0.000 1.184 420 H CB -0.791 28.958 29.762 -0.022 0.000 1.273 420 H HN 0.723 nan 8.280 nan 0.000 0.393 421 S N -0.784 114.949 115.700 0.056 0.000 2.378 421 S HA -0.264 4.253 4.470 0.079 0.000 0.229 421 S C 2.109 176.715 174.600 0.010 0.000 1.052 421 S CA 1.911 60.124 58.200 0.021 0.000 1.084 421 S CB -0.324 62.878 63.200 0.003 0.000 0.950 421 S HN 0.466 nan 8.310 nan 0.000 0.440 422 S N 2.750 118.448 115.700 -0.004 0.000 2.343 422 S HA 0.060 4.578 4.470 0.079 0.000 0.219 422 S C 0.694 175.296 174.600 0.002 0.000 1.033 422 S CA 0.482 58.678 58.200 -0.007 0.000 1.014 422 S CB -0.877 62.312 63.200 -0.019 0.000 0.915 422 S HN 0.287 nan 8.310 nan 0.000 0.435 423 L N 2.801 124.029 121.223 0.007 0.000 2.573 423 L HA 0.078 4.465 4.340 0.079 0.000 0.290 423 L C 0.394 177.277 176.870 0.021 0.000 1.247 423 L CA 0.220 55.071 54.840 0.018 0.000 0.876 423 L CB -0.603 41.477 42.059 0.035 0.000 1.123 423 L HN 0.189 nan 8.230 nan 0.000 0.505 424 D N 0.620 121.031 120.400 0.018 0.000 2.382 424 D HA 0.027 4.715 4.640 0.079 0.000 0.245 424 D C 1.169 177.482 176.300 0.020 0.000 1.120 424 D CA -0.108 53.902 54.000 0.016 0.000 0.890 424 D CB 1.008 41.817 40.800 0.015 0.000 1.201 424 D HN 0.665 nan 8.370 nan 0.000 0.433 425 c N 3.156 121.764 118.600 0.013 0.000 2.369 425 c HA -0.229 4.389 4.570 0.079 0.000 0.273 425 c C 2.430 176.530 174.090 0.017 0.000 1.172 425 c CA 1.497 57.830 56.329 0.007 0.000 1.791 425 c CB -1.045 41.461 42.510 -0.007 0.000 2.086 425 c HN 0.631 nan 8.230 nan 0.000 0.459 426 V N 1.017 120.945 119.914 0.024 0.000 2.720 426 V HA -0.146 4.022 4.120 0.079 0.000 0.256 426 V C 2.130 178.250 176.094 0.044 0.000 1.082 426 V CA 2.049 64.370 62.300 0.035 0.000 1.101 426 V CB -0.673 31.174 31.823 0.040 0.000 0.693 426 V HN 0.662 nan 8.190 nan 0.000 0.479 427 L N -1.143 120.105 121.223 0.042 0.000 2.556 427 L HA 0.229 4.616 4.340 0.079 0.000 0.226 427 L C 1.414 178.321 176.870 0.060 0.000 1.089 427 L CA -0.065 54.804 54.840 0.049 0.000 0.864 427 L CB -0.096 41.987 42.059 0.040 0.000 1.067 427 L HN 0.163 nan 8.230 nan 0.000 0.477 428 R N 2.675 123.210 120.500 0.059 0.000 2.522 428 R HA 0.149 4.536 4.340 0.079 0.000 0.284 428 R C -2.310 174.031 176.300 0.068 0.000 1.032 428 R CA -1.367 54.782 56.100 0.081 0.000 1.049 428 R CB 0.515 30.850 30.300 0.058 0.000 0.956 428 R HN -0.135 nan 8.270 nan 0.000 0.422 429 P HA 0.007 nan 4.420 nan 0.000 0.268 429 P C -0.736 176.541 177.300 -0.038 0.000 1.205 429 P CA 0.043 63.164 63.100 0.035 0.000 0.771 429 P CB 0.855 32.586 31.700 0.051 0.000 0.858 430 T N -1.095 113.454 114.554 -0.008 0.000 2.907 430 T HA 0.198 4.595 4.350 0.079 0.000 0.298 430 T C 0.686 175.337 174.700 -0.082 0.000 1.017 430 T CA -0.434 61.653 62.100 -0.022 0.000 1.118 430 T CB 0.779 69.681 68.868 0.056 0.000 0.948 430 T HN 0.363 nan 8.240 nan 0.000 0.531 431 E N 1.066 121.203 120.200 -0.106 0.000 2.481 431 E HA 0.324 4.721 4.350 0.079 0.000 0.198 431 E C 1.104 177.629 176.600 -0.126 0.000 1.027 431 E CA -0.117 56.199 56.400 -0.139 0.000 0.900 431 E CB 0.033 29.632 29.700 -0.168 0.000 0.993 431 E HN 1.113 nan 8.360 nan 0.000 0.482 432 G N 1.448 110.195 108.800 -0.089 0.000 2.819 432 G HA2 -0.278 3.730 3.960 0.079 0.000 0.682 432 G HA3 -0.278 3.730 3.960 0.079 0.000 0.682 432 G C -0.610 174.240 174.900 -0.084 0.000 1.481 432 G CA -0.144 44.876 45.100 -0.134 0.000 0.904 432 G HN 0.260 nan 8.290 nan 0.000 0.563 433 Y N -2.113 118.102 120.300 -0.140 0.000 2.621 433 Y HA 0.819 5.414 4.550 0.074 0.000 0.334 433 Y C 0.270 176.063 175.900 -0.177 0.000 1.074 433 Y CA -1.932 56.067 58.100 -0.169 0.000 1.149 433 Y CB 1.291 39.646 38.460 -0.174 0.000 1.302 433 Y HN 0.526 nan 8.280 nan 0.000 0.501 434 L N 2.897 124.107 121.223 -0.022 0.000 2.257 434 L HA 0.633 5.021 4.340 0.079 0.000 0.290 434 L C 0.107 177.007 176.870 0.050 0.000 1.044 434 L CA -0.955 53.809 54.840 -0.127 0.000 0.810 434 L CB 1.026 42.939 42.059 -0.243 0.000 1.193 434 L HN 0.885 nan 8.230 nan 0.000 0.425 435 A N 4.531 127.382 122.820 0.052 0.000 2.409 435 A HA 0.601 4.969 4.320 0.079 0.000 0.267 435 A C -0.044 177.649 177.584 0.180 0.000 1.127 435 A CA -0.354 51.779 52.037 0.160 0.000 0.795 435 A CB 0.470 19.538 19.000 0.114 0.000 1.061 435 A HN 0.579 nan 8.150 nan 0.000 0.502 436 V N -0.912 119.128 119.914 0.210 0.000 3.102 436 V HA 0.955 5.123 4.120 0.079 0.000 0.312 436 V C -0.029 176.219 176.094 0.256 0.000 1.135 436 V CA -0.572 61.853 62.300 0.210 0.000 1.022 436 V CB 1.563 33.481 31.823 0.157 0.000 1.056 436 V HN 1.603 nan 8.190 nan 0.000 0.436 437 A N 1.814 124.782 122.820 0.245 0.000 2.287 437 A HA 0.857 5.225 4.320 0.079 0.000 0.317 437 A C -0.629 177.005 177.584 0.083 0.000 1.220 437 A CA -0.598 51.547 52.037 0.179 0.000 0.835 437 A CB 1.096 20.348 19.000 0.421 0.000 1.180 437 A HN 1.367 nan 8.150 nan 0.000 0.500 438 V N 3.005 122.909 119.914 -0.016 0.000 2.628 438 V HA 0.749 4.916 4.120 0.079 0.000 0.306 438 V C 0.227 176.353 176.094 0.054 0.000 1.045 438 V CA -0.485 61.858 62.300 0.072 0.000 0.905 438 V CB 1.213 33.117 31.823 0.134 0.000 0.997 438 V HN 1.162 nan 8.190 nan 0.000 0.436 439 V N 1.032 121.031 119.914 0.143 0.000 3.160 439 V HA 0.789 4.956 4.120 0.079 0.000 0.310 439 V C -0.718 175.485 176.094 0.182 0.000 1.181 439 V CA -1.333 61.035 62.300 0.113 0.000 1.047 439 V CB 2.170 34.026 31.823 0.055 0.000 1.068 439 V HN 0.645 nan 8.190 nan 0.000 0.441 440 K N 1.414 121.843 120.400 0.048 0.000 2.249 440 K HA 0.362 4.730 4.320 0.079 0.000 0.280 440 K C 0.987 177.528 176.600 -0.098 0.000 1.033 440 K CA 0.015 56.230 56.287 -0.120 0.000 0.946 440 K CB 1.178 33.582 32.500 -0.160 0.000 1.005 440 K HN 0.831 nan 8.250 nan 0.000 0.469 441 K N 2.578 122.884 120.400 -0.156 0.000 2.032 441 K HA -0.166 4.201 4.320 0.079 0.000 0.209 441 K C 1.358 177.911 176.600 -0.077 0.000 1.048 441 K CA 1.684 57.919 56.287 -0.085 0.000 0.927 441 K CB -0.109 32.332 32.500 -0.097 0.000 0.712 441 K HN 0.673 nan 8.250 nan 0.000 0.441 442 A N 1.502 124.255 122.820 -0.111 0.000 2.139 442 A HA -0.149 4.218 4.320 0.079 0.000 0.221 442 A C 1.248 178.797 177.584 -0.059 0.000 1.159 442 A CA 1.165 53.153 52.037 -0.083 0.000 0.662 442 A CB -0.447 18.494 19.000 -0.099 0.000 0.796 442 A HN 0.339 nan 8.150 nan 0.000 0.463 443 N N 1.388 120.055 118.700 -0.056 0.000 3.303 443 N HA 0.127 4.914 4.740 0.079 0.000 0.304 443 N C -0.740 174.761 175.510 -0.016 0.000 1.302 443 N CA -0.006 53.023 53.050 -0.034 0.000 1.213 443 N CB -0.371 38.098 38.487 -0.031 0.000 1.481 443 N HN 0.542 nan 8.380 nan 0.000 0.546 444 E N -0.979 119.211 120.200 -0.016 0.000 2.437 444 E HA 0.232 4.630 4.350 0.079 0.000 0.263 444 E C 1.149 177.751 176.600 0.004 0.000 1.030 444 E CA 0.749 57.147 56.400 -0.005 0.000 0.934 444 E CB 0.399 30.094 29.700 -0.008 0.000 0.943 444 E HN 0.469 nan 8.360 nan 0.000 0.444 445 G N 1.713 110.521 108.800 0.014 0.000 2.225 445 G HA2 -0.287 3.721 3.960 0.079 0.000 0.254 445 G HA3 -0.287 3.721 3.960 0.079 0.000 0.254 445 G C -0.065 174.851 174.900 0.027 0.000 0.988 445 G CA 0.117 45.228 45.100 0.018 0.000 0.625 445 G HN 0.399 nan 8.290 nan 0.000 0.527 446 L N 3.140 124.380 121.223 0.029 0.000 2.315 446 L HA 0.683 5.070 4.340 0.079 0.000 0.283 446 L C 0.834 177.746 176.870 0.070 0.000 1.089 446 L CA 0.626 55.490 54.840 0.039 0.000 0.833 446 L CB 0.386 42.463 42.059 0.030 0.000 1.170 446 L HN 0.612 nan 8.230 nan 0.000 0.442 447 T N 1.098 115.703 114.554 0.086 0.000 2.888 447 T HA 0.190 4.587 4.350 0.079 0.000 0.288 447 T C 0.756 175.568 174.700 0.186 0.000 1.063 447 T CA -0.591 61.595 62.100 0.143 0.000 1.010 447 T CB 0.514 69.464 68.868 0.137 0.000 1.214 447 T HN 0.686 nan 8.240 nan 0.000 0.533 448 W N 1.335 122.697 121.300 0.104 0.000 2.342 448 W HA -0.164 4.530 4.660 0.056 0.000 0.297 448 W C 0.977 177.580 176.519 0.140 0.000 1.213 448 W CA 1.588 59.017 57.345 0.139 0.000 1.251 448 W CB -0.511 29.015 29.460 0.110 0.000 1.136 448 W HN 0.654 nan 8.180 nan 0.000 0.526 449 N N 0.351 119.164 118.700 0.188 0.000 2.512 449 N HA -0.113 4.674 4.740 0.079 0.000 0.183 449 N C 1.179 176.700 175.510 0.018 0.000 1.073 449 N CA 1.576 54.688 53.050 0.103 0.000 0.911 449 N CB -0.252 38.319 38.487 0.141 0.000 0.964 449 N HN 0.132 nan 8.380 nan 0.000 0.447 450 S N -0.735 114.967 115.700 0.003 0.000 2.651 450 S HA 0.317 4.834 4.470 0.079 0.000 0.246 450 S C 1.294 175.860 174.600 -0.056 0.000 1.039 450 S CA -0.466 57.720 58.200 -0.025 0.000 1.013 450 S CB -0.274 62.925 63.200 -0.000 0.000 0.861 450 S HN 0.076 nan 8.310 nan 0.000 0.485 451 L N 0.685 121.860 121.223 -0.081 0.000 2.240 451 L HA 0.199 4.586 4.340 0.079 0.000 0.211 451 L C 1.477 178.137 176.870 -0.350 0.000 1.106 451 L CA 0.450 55.264 54.840 -0.042 0.000 0.793 451 L CB -0.180 41.941 42.059 0.104 0.000 0.927 451 L HN 0.343 nan 8.230 nan 0.000 0.446 452 K N 1.186 121.186 120.400 -0.666 0.000 2.550 452 K HA -0.161 4.207 4.320 0.079 0.000 0.280 452 K C -0.059 176.182 176.600 -0.598 0.000 0.987 452 K CA 0.556 56.141 56.287 -1.170 0.000 1.048 452 K CB 0.281 32.333 32.500 -0.747 0.000 0.879 452 K HN 0.114 nan 8.250 nan 0.000 0.491 453 D N 1.114 121.173 120.400 -0.569 0.000 3.076 453 D HA -0.162 4.525 4.640 0.079 0.000 0.218 453 D C -0.457 175.800 176.300 -0.072 0.000 1.156 453 D CA 1.155 55.016 54.000 -0.231 0.000 0.921 453 D CB -0.350 40.343 40.800 -0.179 0.000 1.113 453 D HN 0.498 nan 8.370 nan 0.000 0.418 454 K N 0.215 120.625 120.400 0.018 0.000 2.240 454 K HA 0.471 4.839 4.320 0.079 0.000 0.237 454 K C 0.729 177.469 176.600 0.234 0.000 1.027 454 K CA -0.465 55.898 56.287 0.127 0.000 0.937 454 K CB 0.974 33.564 32.500 0.150 0.000 1.171 454 K HN -0.062 nan 8.250 nan 0.000 0.479 455 K N 1.108 121.571 120.400 0.106 0.000 2.211 455 K HA 0.226 4.594 4.320 0.079 0.000 0.275 455 K C -0.281 176.256 176.600 -0.105 0.000 1.024 455 K CA -0.317 55.992 56.287 0.036 0.000 0.887 455 K CB 1.289 33.782 32.500 -0.011 0.000 1.084 455 K HN 0.646 nan 8.250 nan 0.000 0.463 456 S N 0.818 116.388 115.700 -0.217 0.000 2.566 456 S HA 0.558 5.076 4.470 0.079 0.000 0.298 456 S C -0.524 173.945 174.600 -0.218 0.000 1.083 456 S CA -0.877 57.056 58.200 -0.446 0.000 0.978 456 S CB 1.139 63.685 63.200 -1.090 0.000 1.073 456 S HN 0.585 nan 8.310 nan 0.000 0.491 457 c N 3.286 121.692 118.600 -0.322 0.000 2.340 457 c HA 0.641 5.258 4.570 0.079 0.000 0.323 457 c C -0.260 173.743 174.090 -0.145 0.000 1.260 457 c CA -0.611 55.626 56.329 -0.153 0.000 1.464 457 c CB -0.534 41.855 42.510 -0.201 0.000 2.156 457 c HN 0.899 nan 8.230 nan 0.000 0.476 458 H N 1.180 120.348 119.070 0.163 0.000 2.569 458 H HA 0.263 4.869 4.556 0.084 0.000 0.357 458 H C 0.994 176.397 175.328 0.125 0.000 1.153 458 H CA -0.060 56.137 56.048 0.248 0.000 1.193 458 H CB 2.032 32.010 29.762 0.360 0.000 1.602 458 H HN 0.708 nan 8.280 nan 0.000 0.523 459 T N 0.199 114.857 114.554 0.174 0.000 2.684 459 T HA 0.119 4.516 4.350 0.079 0.000 0.267 459 T C 0.855 175.485 174.700 -0.117 0.000 1.036 459 T CA 0.863 62.910 62.100 -0.089 0.000 1.148 459 T CB 0.162 68.880 68.868 -0.249 0.000 0.863 459 T HN 0.741 nan 8.240 nan 0.000 0.436 460 A N -0.660 122.188 122.820 0.046 0.000 2.489 460 A HA 0.558 4.925 4.320 0.079 0.000 0.293 460 A C -0.986 176.549 177.584 -0.082 0.000 1.004 460 A CA -0.755 51.318 52.037 0.060 0.000 0.626 460 A CB 0.632 19.742 19.000 0.183 0.000 1.345 460 A HN 0.288 nan 8.150 nan 0.000 0.447 461 V N 1.850 121.566 119.914 -0.329 0.000 2.715 461 V HA 0.414 4.582 4.120 0.079 0.000 0.299 461 V C 0.668 176.434 176.094 -0.547 0.000 1.054 461 V CA 1.631 63.367 62.300 -0.940 0.000 1.077 461 V CB 0.905 32.169 31.823 -0.932 0.000 0.972 461 V HN 1.065 nan 8.190 nan 0.000 0.484 462 D N 1.256 121.283 120.400 -0.622 0.000 2.876 462 D HA -0.146 4.541 4.640 0.079 0.000 0.196 462 D C 0.562 176.725 176.300 -0.229 0.000 1.014 462 D CA 1.137 55.009 54.000 -0.213 0.000 1.012 462 D CB -0.531 40.188 40.800 -0.137 0.000 1.080 462 D HN 0.662 nan 8.370 nan 0.000 0.438 463 R N 0.241 120.636 120.500 -0.175 0.000 2.500 463 R HA 0.467 4.854 4.340 0.079 0.000 0.275 463 R C 1.561 177.913 176.300 0.086 0.000 1.051 463 R CA 0.035 56.022 56.100 -0.188 0.000 1.088 463 R CB 0.671 30.860 30.300 -0.185 0.000 1.063 463 R HN -0.066 nan 8.270 nan 0.000 0.511 464 T N 1.462 116.097 114.554 0.135 0.000 2.555 464 T HA -0.256 4.141 4.350 0.079 0.000 0.264 464 T C 1.781 176.594 174.700 0.189 0.000 1.083 464 T CA 2.065 64.288 62.100 0.205 0.000 1.179 464 T CB -0.228 68.708 68.868 0.113 0.000 0.863 464 T HN 0.756 nan 8.240 nan 0.000 0.412 465 A N 0.892 123.877 122.820 0.275 0.000 1.968 465 A HA 0.268 4.635 4.320 0.079 0.000 0.217 465 A C 2.487 180.252 177.584 0.301 0.000 1.169 465 A CA 1.547 53.765 52.037 0.302 0.000 0.638 465 A CB -0.965 18.321 19.000 0.476 0.000 0.812 465 A HN 0.543 nan 8.150 nan 0.000 0.446 466 G N -3.118 105.857 108.800 0.291 0.000 2.712 466 G HA2 0.079 4.087 3.960 0.079 0.000 0.212 466 G HA3 0.079 4.087 3.960 0.079 0.000 0.212 466 G C 1.050 176.236 174.900 0.478 0.000 1.142 466 G CA 0.778 46.094 45.100 0.359 0.000 0.789 466 G HN 0.612 nan 8.290 nan 0.000 0.535 467 W N -0.456 120.893 121.300 0.082 0.000 5.240 467 W HA 0.041 4.750 4.660 0.082 0.000 0.175 467 W C 1.238 177.704 176.519 -0.088 0.000 1.922 467 W CA 0.170 57.510 57.345 -0.009 0.000 2.107 467 W CB -0.381 29.038 29.460 -0.068 0.000 0.882 467 W HN 0.036 nan 8.180 nan 0.000 1.029 468 N N 1.808 120.574 118.700 0.110 0.000 2.036 468 N HA -0.203 4.584 4.740 0.079 0.000 0.195 468 N C 1.518 176.979 175.510 -0.081 0.000 1.037 468 N CA 2.468 55.513 53.050 -0.009 0.000 0.855 468 N CB -0.778 37.796 38.487 0.144 0.000 1.033 468 N HN 0.100 nan 8.380 nan 0.000 0.423 469 I N 1.627 122.199 120.570 0.003 0.000 2.133 469 I HA -0.135 4.083 4.170 0.079 0.000 0.238 469 I C -0.577 175.483 176.117 -0.096 0.000 1.074 469 I CA 1.239 62.528 61.300 -0.018 0.000 1.342 469 I CB -2.482 35.528 38.000 0.015 0.000 1.053 469 I HN 0.101 nan 8.210 nan 0.000 0.404 470 P HA -0.171 nan 4.420 nan 0.000 0.214 470 P C 1.875 178.988 177.300 -0.311 0.000 1.163 470 P CA 1.670 64.617 63.100 -0.255 0.000 0.883 470 P CB -0.154 31.005 31.700 -0.902 0.000 0.788 471 M N -0.696 118.572 119.600 -0.554 0.000 2.296 471 M HA -0.005 4.522 4.480 0.079 0.000 0.265 471 M C 2.426 178.466 176.300 -0.432 0.000 1.064 471 M CA 1.620 56.526 55.300 -0.657 0.000 1.109 471 M CB -2.305 29.513 32.600 -1.305 0.000 1.396 471 M HN 0.015 nan 8.290 nan 0.000 0.430 472 G N 0.199 108.804 108.800 -0.325 0.000 2.402 472 G HA2 -0.128 3.879 3.960 0.079 0.000 0.216 472 G HA3 -0.128 3.879 3.960 0.079 0.000 0.216 472 G C 1.721 176.549 174.900 -0.120 0.000 1.162 472 G CA 0.375 45.359 45.100 -0.193 0.000 0.777 472 G HN 0.397 nan 8.290 nan 0.000 0.539 473 L N 0.346 121.524 121.223 -0.075 0.000 2.027 473 L HA -0.038 4.349 4.340 0.079 0.000 0.206 473 L C 2.822 179.715 176.870 0.039 0.000 1.074 473 L CA 0.333 55.188 54.840 0.025 0.000 0.745 473 L CB -0.364 41.762 42.059 0.111 0.000 0.898 473 L HN 0.094 nan 8.230 nan 0.000 0.433 474 I N -0.372 120.147 120.570 -0.085 0.000 2.099 474 I HA -0.266 3.951 4.170 0.079 0.000 0.239 474 I C 2.624 178.565 176.117 -0.292 0.000 1.066 474 I CA 1.465 62.539 61.300 -0.377 0.000 1.324 474 I CB -1.142 36.394 38.000 -0.772 0.000 1.037 474 I HN 0.040 nan 8.210 nan 0.000 0.401 475 V N 1.165 120.952 119.914 -0.212 0.000 2.332 475 V HA -0.309 3.859 4.120 0.079 0.000 0.248 475 V C 2.345 178.401 176.094 -0.063 0.000 1.055 475 V CA 1.902 64.142 62.300 -0.101 0.000 1.038 475 V CB -0.876 30.926 31.823 -0.035 0.000 0.651 475 V HN 0.475 nan 8.190 nan 0.000 0.450 476 N N -0.303 118.363 118.700 -0.056 0.000 2.007 476 N HA -0.262 4.525 4.740 0.079 0.000 0.197 476 N C 1.946 177.447 175.510 -0.014 0.000 1.050 476 N CA 1.976 55.009 53.050 -0.028 0.000 0.856 476 N CB -0.123 38.351 38.487 -0.022 0.000 1.050 476 N HN 0.590 nan 8.380 nan 0.000 0.423 477 Q N -0.595 119.205 119.800 -0.000 0.000 2.167 477 Q HA -0.065 4.323 4.340 0.079 0.000 0.202 477 Q C 1.655 177.658 176.000 0.005 0.000 0.970 477 Q CA 1.062 56.881 55.803 0.026 0.000 0.855 477 Q CB 0.010 28.808 28.738 0.100 0.000 0.911 477 Q HN 0.247 nan 8.270 nan 0.000 0.438 478 T N -1.502 113.026 114.554 -0.042 0.000 3.081 478 T HA 0.108 4.506 4.350 0.079 0.000 0.255 478 T C 1.261 175.957 174.700 -0.006 0.000 1.113 478 T CA 0.844 62.930 62.100 -0.023 0.000 1.082 478 T CB -0.107 68.718 68.868 -0.072 0.000 0.939 478 T HN 0.621 nan 8.240 nan 0.000 0.506 479 G N 1.021 109.815 108.800 -0.011 0.000 2.302 479 G HA2 -0.271 3.736 3.960 0.079 0.000 0.263 479 G HA3 -0.271 3.736 3.960 0.079 0.000 0.263 479 G C 0.417 175.316 174.900 -0.002 0.000 0.995 479 G CA 0.782 45.880 45.100 -0.003 0.000 0.622 479 G HN 0.811 nan 8.290 nan 0.000 0.538 480 S N -1.632 114.066 115.700 -0.004 0.000 2.593 480 S HA 0.523 5.040 4.470 0.079 0.000 0.297 480 S C 1.200 175.802 174.600 0.004 0.000 1.112 480 S CA 0.211 58.408 58.200 -0.004 0.000 1.043 480 S CB 1.590 64.788 63.200 -0.003 0.000 1.054 480 S HN 0.622 nan 8.310 nan 0.000 0.516 481 c N 3.086 121.681 118.600 -0.009 0.000 2.697 481 c HA 0.448 5.066 4.570 0.079 0.000 0.267 481 c C 1.719 175.694 174.090 -0.192 0.000 1.278 481 c CA 0.153 56.480 56.329 -0.003 0.000 1.708 481 c CB -1.699 40.805 42.510 -0.010 0.000 1.860 481 c HN 0.862 nan 8.230 nan 0.000 0.589 482 A N 0.945 123.672 122.820 -0.154 0.000 3.029 482 A HA 0.292 4.660 4.320 0.079 0.000 0.251 482 A C 0.946 178.439 177.584 -0.152 0.000 1.749 482 A CA -0.274 51.633 52.037 -0.217 0.000 1.386 482 A CB -1.179 17.765 19.000 -0.092 0.000 1.043 482 A HN 0.725 nan 8.150 nan 0.000 0.638 483 F N -0.243 119.719 119.950 0.020 0.000 2.722 483 F HA -0.048 4.527 4.527 0.080 0.000 0.298 483 F C 1.385 177.257 175.800 0.119 0.000 1.175 483 F CA 0.493 58.495 58.000 0.004 0.000 1.462 483 F CB -0.236 38.698 39.000 -0.110 0.000 1.111 483 F HN 0.457 nan 8.300 nan 0.000 0.592 484 D N 0.650 121.085 120.400 0.058 0.000 2.348 484 D HA -0.099 4.589 4.640 0.079 0.000 0.211 484 D C 1.022 177.411 176.300 0.148 0.000 0.998 484 D CA 0.505 54.611 54.000 0.177 0.000 0.873 484 D CB -0.426 40.397 40.800 0.038 0.000 0.925 484 D HN 0.557 nan 8.370 nan 0.000 0.524 485 E N -1.062 119.197 120.200 0.099 0.000 2.498 485 E HA 0.100 4.498 4.350 0.079 0.000 0.203 485 E C 0.772 177.417 176.600 0.074 0.000 1.013 485 E CA -0.418 56.025 56.400 0.072 0.000 0.927 485 E CB 0.133 29.845 29.700 0.020 0.000 1.012 485 E HN 0.099 nan 8.360 nan 0.000 0.482 486 F N 0.814 120.727 119.950 -0.063 0.000 2.098 486 F HA 0.054 4.625 4.527 0.073 0.000 0.294 486 F C 0.462 176.067 175.800 -0.326 0.000 1.107 486 F CA 0.822 58.672 58.000 -0.250 0.000 1.234 486 F CB 0.264 39.017 39.000 -0.412 0.000 1.002 486 F HN -0.203 nan 8.300 nan 0.000 0.472 487 F N 0.550 120.576 119.950 0.128 0.000 2.385 487 F HA 0.208 4.778 4.527 0.072 0.000 0.336 487 F C 1.761 177.577 175.800 0.026 0.000 1.100 487 F CA -0.112 57.913 58.000 0.042 0.000 1.116 487 F CB 0.992 40.123 39.000 0.218 0.000 1.166 487 F HN -0.045 nan 8.300 nan 0.000 0.511 488 S N 1.462 117.255 115.700 0.155 0.000 2.359 488 S HA -0.096 4.422 4.470 0.079 0.000 0.224 488 S C 0.306 174.983 174.600 0.129 0.000 1.035 488 S CA 0.885 59.139 58.200 0.090 0.000 1.018 488 S CB -0.254 62.975 63.200 0.048 0.000 0.876 488 S HN 0.744 nan 8.310 nan 0.000 0.448 489 Q N -0.674 119.225 119.800 0.165 0.000 2.418 489 Q HA 0.732 5.119 4.340 0.079 0.000 0.282 489 Q C -1.634 174.468 176.000 0.171 0.000 1.044 489 Q CA -0.668 55.223 55.803 0.146 0.000 0.813 489 Q CB 2.580 31.372 28.738 0.089 0.000 1.428 489 Q HN 0.347 nan 8.270 nan 0.000 0.402 490 S N -0.047 115.754 115.700 0.169 0.000 2.615 490 S HA 0.513 5.030 4.470 0.079 0.000 0.269 490 S C -1.675 173.029 174.600 0.172 0.000 1.161 490 S CA -0.676 57.633 58.200 0.182 0.000 0.817 490 S CB 1.676 65.057 63.200 0.302 0.000 1.131 490 S HN 0.722 nan 8.310 nan 0.000 0.467 491 c N 2.153 120.871 118.600 0.196 0.000 2.321 491 c HA 0.838 5.456 4.570 0.079 0.000 0.323 491 c C -0.100 174.147 174.090 0.261 0.000 1.191 491 c CA -0.149 56.296 56.329 0.193 0.000 1.455 491 c CB -1.156 41.460 42.510 0.176 0.000 2.083 491 c HN 0.938 nan 8.230 nan 0.000 0.442 492 A N 7.710 130.645 122.820 0.192 0.000 2.893 492 A HA 0.641 5.008 4.320 0.079 0.000 0.333 492 A C -2.742 174.868 177.584 0.043 0.000 1.152 492 A CA -1.123 50.987 52.037 0.123 0.000 0.782 492 A CB 0.168 19.159 19.000 -0.016 0.000 1.108 492 A HN 0.701 nan 8.150 nan 0.000 0.469 493 P HA 0.169 nan 4.420 nan 0.000 0.259 493 P C 1.230 178.558 177.300 0.047 0.000 1.163 493 P CA 2.467 65.649 63.100 0.137 0.000 0.760 493 P CB 0.608 32.511 31.700 0.338 0.000 0.762 494 G N 1.456 110.264 108.800 0.013 0.000 2.213 494 G HA2 -0.091 3.916 3.960 0.079 0.000 0.226 494 G HA3 -0.091 3.916 3.960 0.079 0.000 0.226 494 G C 0.397 175.256 174.900 -0.069 0.000 0.992 494 G CA -0.004 45.079 45.100 -0.028 0.000 0.632 494 G HN 0.834 nan 8.290 nan 0.000 0.511 495 A N -0.048 122.727 122.820 -0.075 0.000 2.242 495 A HA 0.610 4.978 4.320 0.079 0.000 0.304 495 A C 0.281 177.864 177.584 -0.001 0.000 1.100 495 A CA 0.396 52.400 52.037 -0.055 0.000 0.860 495 A CB 0.345 19.316 19.000 -0.048 0.000 1.168 495 A HN 0.389 nan 8.150 nan 0.000 0.503 496 D N -0.106 120.306 120.400 0.020 0.000 2.472 496 D HA 0.124 4.811 4.640 0.079 0.000 0.248 496 D C -1.658 174.662 176.300 0.033 0.000 1.174 496 D CA -1.287 52.730 54.000 0.027 0.000 0.883 496 D CB 0.917 41.737 40.800 0.034 0.000 1.149 496 D HN 0.045 nan 8.370 nan 0.000 0.488 497 P HA -0.120 nan 4.420 nan 0.000 0.219 497 P C 0.395 177.717 177.300 0.036 0.000 1.146 497 P CA 1.389 64.508 63.100 0.031 0.000 0.808 497 P CB 0.261 31.974 31.700 0.021 0.000 0.779 498 K N -0.945 119.475 120.400 0.033 0.000 2.393 498 K HA 0.095 4.462 4.320 0.079 0.000 0.193 498 K C 0.973 177.598 176.600 0.041 0.000 1.026 498 K CA 0.056 56.363 56.287 0.033 0.000 1.064 498 K CB -0.076 32.439 32.500 0.026 0.000 0.833 498 K HN 0.182 nan 8.250 nan 0.000 0.521 499 S N 0.794 116.525 115.700 0.050 0.000 2.645 499 S HA 0.143 4.661 4.470 0.079 0.000 0.266 499 S C 1.242 175.889 174.600 0.078 0.000 1.258 499 S CA -0.892 57.346 58.200 0.063 0.000 0.990 499 S CB 1.162 64.406 63.200 0.072 0.000 0.967 499 S HN 0.289 nan 8.310 nan 0.000 0.556 500 R N 0.286 120.841 120.500 0.091 0.000 2.189 500 R HA 0.053 4.441 4.340 0.079 0.000 0.223 500 R C 1.572 177.957 176.300 0.141 0.000 1.092 500 R CA 0.893 57.057 56.100 0.107 0.000 0.989 500 R CB -1.055 29.310 30.300 0.109 0.000 0.876 500 R HN 0.682 nan 8.270 nan 0.000 0.457 501 L N 0.229 121.546 121.223 0.158 0.000 2.456 501 L HA -0.079 4.309 4.340 0.079 0.000 0.224 501 L C 1.520 178.477 176.870 0.144 0.000 1.148 501 L CA 0.577 55.529 54.840 0.187 0.000 0.825 501 L CB -0.036 42.146 42.059 0.204 0.000 0.937 501 L HN 0.307 nan 8.230 nan 0.000 0.450 502 c N -1.667 117.001 118.600 0.114 0.000 3.228 502 c HA 0.301 4.918 4.570 0.079 0.000 0.290 502 c C 2.714 176.864 174.090 0.099 0.000 1.301 502 c CA -0.104 56.285 56.329 0.100 0.000 1.703 502 c CB -0.135 42.419 42.510 0.073 0.000 2.141 502 c HN 0.542 nan 8.230 nan 0.000 0.656 503 A N 0.670 123.547 122.820 0.096 0.000 1.986 503 A HA -0.152 4.215 4.320 0.079 0.000 0.220 503 A C 1.688 179.325 177.584 0.088 0.000 1.171 503 A CA 1.752 53.839 52.037 0.083 0.000 0.640 503 A CB -0.308 18.739 19.000 0.077 0.000 0.811 503 A HN 0.459 nan 8.150 nan 0.000 0.451 504 L N -0.855 120.428 121.223 0.100 0.000 2.529 504 L HA 0.138 4.525 4.340 0.079 0.000 0.223 504 L C 0.797 177.782 176.870 0.191 0.000 1.113 504 L CA -0.062 54.836 54.840 0.097 0.000 0.861 504 L CB -0.771 41.310 42.059 0.036 0.000 1.012 504 L HN 0.343 nan 8.230 nan 0.000 0.461 505 c N -0.316 118.403 118.600 0.199 0.000 2.652 505 c HA 0.380 4.997 4.570 0.079 0.000 0.412 505 c C 1.820 176.012 174.090 0.170 0.000 1.294 505 c CA 0.041 56.522 56.329 0.253 0.000 2.127 505 c CB 0.526 43.134 42.510 0.163 0.000 2.691 505 c HN 0.551 nan 8.230 nan 0.000 0.615 506 A N 2.008 124.866 122.820 0.063 0.000 2.343 506 A HA 0.554 4.922 4.320 0.079 0.000 0.223 506 A C 1.172 178.706 177.584 -0.082 0.000 1.214 506 A CA 0.919 52.924 52.037 -0.054 0.000 0.900 506 A CB -0.765 18.098 19.000 -0.229 0.000 0.942 506 A HN 2.015 nan 8.150 nan 0.000 0.507 507 G N 0.833 109.590 108.800 -0.072 0.000 2.698 507 G HA2 -0.143 3.865 3.960 0.079 0.000 0.233 507 G HA3 -0.143 3.865 3.960 0.079 0.000 0.233 507 G C -0.244 174.602 174.900 -0.090 0.000 1.352 507 G CA 0.153 45.218 45.100 -0.059 0.000 0.879 507 G HN 0.961 nan 8.290 nan 0.000 0.567 508 D N -0.760 119.602 120.400 -0.064 0.000 2.469 508 D HA 0.422 5.109 4.640 0.079 0.000 0.278 508 D C 1.478 177.745 176.300 -0.056 0.000 1.231 508 D CA 0.468 54.431 54.000 -0.062 0.000 1.075 508 D CB -0.167 40.608 40.800 -0.042 0.000 1.121 508 D HN 0.579 nan 8.370 nan 0.000 0.571 509 D N -1.608 118.768 120.400 -0.040 0.000 2.265 509 D HA -0.214 4.473 4.640 0.079 0.000 0.208 509 D C 1.228 177.515 176.300 -0.021 0.000 0.977 509 D CA 1.283 55.266 54.000 -0.029 0.000 0.871 509 D CB -0.496 40.295 40.800 -0.014 0.000 0.925 509 D HN 0.480 nan 8.370 nan 0.000 0.485 510 Q N -0.589 119.199 119.800 -0.020 0.000 2.220 510 Q HA 0.272 4.660 4.340 0.079 0.000 0.205 510 Q C 1.003 176.994 176.000 -0.015 0.000 0.865 510 Q CA 0.264 56.058 55.803 -0.014 0.000 0.960 510 Q CB 0.806 29.538 28.738 -0.011 0.000 1.097 510 Q HN 0.479 nan 8.270 nan 0.000 0.493 511 G N 1.214 110.000 108.800 -0.023 0.000 2.168 511 G HA2 -0.282 3.725 3.960 0.079 0.000 0.263 511 G HA3 -0.282 3.725 3.960 0.079 0.000 0.263 511 G C 0.140 175.030 174.900 -0.017 0.000 0.977 511 G CA 0.180 45.268 45.100 -0.019 0.000 0.659 511 G HN 0.272 nan 8.290 nan 0.000 0.533 512 L N -0.418 120.793 121.223 -0.020 0.000 2.416 512 L HA 0.527 4.915 4.340 0.079 0.000 0.262 512 L C 0.930 177.785 176.870 -0.024 0.000 1.093 512 L CA -0.294 54.535 54.840 -0.018 0.000 0.801 512 L CB 0.664 42.713 42.059 -0.018 0.000 1.191 512 L HN 0.079 nan 8.230 nan 0.000 0.459 513 D N 0.151 120.538 120.400 -0.022 0.000 2.945 513 D HA -0.180 4.508 4.640 0.079 0.000 0.225 513 D C 0.190 176.477 176.300 -0.022 0.000 1.158 513 D CA 0.923 54.906 54.000 -0.028 0.000 0.805 513 D CB -0.731 40.044 40.800 -0.041 0.000 1.098 513 D HN 0.480 nan 8.370 nan 0.000 0.426 514 K N -0.276 120.118 120.400 -0.010 0.000 2.491 514 K HA 0.123 4.491 4.320 0.079 0.000 0.279 514 K C 0.931 177.542 176.600 0.017 0.000 1.026 514 K CA 0.728 57.018 56.287 0.005 0.000 1.070 514 K CB 0.189 32.697 32.500 0.014 0.000 0.887 514 K HN 0.418 nan 8.250 nan 0.000 0.481 515 c N 2.544 121.166 118.600 0.036 0.000 4.497 515 c HA -0.173 4.445 4.570 0.079 0.000 0.268 515 c C 0.436 174.543 174.090 0.028 0.000 1.343 515 c CA 0.305 56.665 56.329 0.052 0.000 1.742 515 c CB -2.621 39.918 42.510 0.049 0.000 1.450 515 c HN 0.690 nan 8.230 nan 0.000 0.733 516 V N -0.434 119.476 119.914 -0.008 0.000 2.715 516 V HA 0.468 4.635 4.120 0.079 0.000 0.299 516 V C -1.042 174.997 176.094 -0.091 0.000 1.054 516 V CA -0.642 61.628 62.300 -0.051 0.000 1.077 516 V CB 0.767 32.541 31.823 -0.081 0.000 0.972 516 V HN 0.393 nan 8.190 nan 0.000 0.484 517 P HA 0.236 nan 4.420 nan 0.000 0.220 517 P C -0.965 175.924 177.300 -0.684 0.000 1.806 517 P CA 0.146 63.149 63.100 -0.161 0.000 0.976 517 P CB -0.550 31.183 31.700 0.054 0.000 1.952 518 N N -1.578 116.518 118.700 -1.007 0.000 2.825 518 N HA 0.075 4.862 4.740 0.079 0.000 0.253 518 N C 0.630 175.670 175.510 -0.783 0.000 1.426 518 N CA -0.746 51.718 53.050 -0.978 0.000 0.851 518 N CB 0.077 38.326 38.487 -0.397 0.000 1.470 518 N HN -0.199 nan 8.380 nan 0.000 0.517 519 S N -0.613 114.883 115.700 -0.341 0.000 2.493 519 S HA -0.157 4.360 4.470 0.079 0.000 0.243 519 S C 1.062 175.652 174.600 -0.017 0.000 0.991 519 S CA 0.730 58.929 58.200 -0.001 0.000 0.957 519 S CB -0.492 62.769 63.200 0.102 0.000 0.756 519 S HN 0.607 nan 8.310 nan 0.000 0.521 520 K N 0.832 121.183 120.400 -0.082 0.000 2.211 520 K HA -0.011 4.356 4.320 0.079 0.000 0.203 520 K C 0.788 177.356 176.600 -0.054 0.000 1.050 520 K CA 1.023 57.276 56.287 -0.056 0.000 0.945 520 K CB -0.095 32.365 32.500 -0.066 0.000 0.732 520 K HN 0.469 nan 8.250 nan 0.000 0.451 521 E N 1.988 122.158 120.200 -0.051 0.000 2.217 521 E HA -0.047 4.350 4.350 0.079 0.000 0.279 521 E C 0.621 177.204 176.600 -0.030 0.000 1.068 521 E CA 0.238 56.624 56.400 -0.024 0.000 0.882 521 E CB 1.095 30.823 29.700 0.046 0.000 1.039 521 E HN -0.014 nan 8.360 nan 0.000 0.418 522 K N 3.710 123.998 120.400 -0.187 0.000 2.074 522 K HA -0.208 4.160 4.320 0.079 0.000 0.209 522 K C 0.124 176.516 176.600 -0.346 0.000 1.048 522 K CA 1.420 57.491 56.287 -0.359 0.000 0.926 522 K CB -0.096 32.008 32.500 -0.660 0.000 0.713 522 K HN 0.594 nan 8.250 nan 0.000 0.444 523 Y N -0.499 119.803 120.300 0.003 0.000 2.683 523 Y HA 0.145 4.744 4.550 0.082 0.000 0.297 523 Y C -0.331 175.606 175.900 0.061 0.000 1.147 523 Y CA -1.066 57.025 58.100 -0.016 0.000 1.274 523 Y CB -0.702 37.742 38.460 -0.027 0.000 1.143 523 Y HN 0.047 nan 8.280 nan 0.000 0.527 524 Y N 0.808 121.161 120.300 0.087 0.000 2.301 524 Y HA 0.551 5.150 4.550 0.083 0.000 0.325 524 Y C 0.989 176.941 175.900 0.087 0.000 1.203 524 Y CA 0.250 58.399 58.100 0.082 0.000 1.255 524 Y CB 0.569 39.058 38.460 0.049 0.000 1.232 524 Y HN 0.422 nan 8.280 nan 0.000 0.501 525 G N 3.496 111.644 108.800 -1.087 0.000 2.804 525 G HA2 -0.362 3.645 3.960 0.079 0.000 0.230 525 G HA3 -0.362 3.645 3.960 0.079 0.000 0.230 525 G C -0.047 174.702 174.900 -0.251 0.000 1.386 525 G CA 0.206 44.838 45.100 -0.780 0.000 0.875 525 G HN 0.799 nan 8.290 nan 0.000 0.557 526 Y N 0.827 121.089 120.300 -0.063 0.000 2.040 526 Y HA -0.211 4.385 4.550 0.078 0.000 0.275 526 Y C 3.458 179.413 175.900 0.091 0.000 1.171 526 Y CA 3.495 61.604 58.100 0.016 0.000 1.123 526 Y CB -1.302 37.149 38.460 -0.014 0.000 0.963 526 Y HN 0.970 nan 8.280 nan 0.000 0.493 527 T N -2.972 111.762 114.554 0.299 0.000 2.737 527 T HA -0.104 4.294 4.350 0.079 0.000 0.265 527 T C 2.360 177.185 174.700 0.209 0.000 1.038 527 T CA 1.313 63.619 62.100 0.344 0.000 1.144 527 T CB -1.241 67.847 68.868 0.367 0.000 0.866 527 T HN 0.370 nan 8.240 nan 0.000 0.434 528 G N 1.350 110.221 108.800 0.118 0.000 2.440 528 G HA2 0.035 4.042 3.960 0.079 0.000 0.218 528 G HA3 0.035 4.042 3.960 0.079 0.000 0.218 528 G C 1.953 176.907 174.900 0.091 0.000 1.154 528 G CA 0.957 46.099 45.100 0.071 0.000 0.767 528 G HN 0.779 nan 8.290 nan 0.000 0.552 529 A N 0.173 123.046 122.820 0.088 0.000 1.930 529 A HA 0.100 4.467 4.320 0.079 0.000 0.217 529 A C 2.158 179.755 177.584 0.023 0.000 1.175 529 A CA 1.503 53.569 52.037 0.049 0.000 0.627 529 A CB -0.497 18.551 19.000 0.080 0.000 0.815 529 A HN 0.390 nan 8.150 nan 0.000 0.443 530 F N 0.537 120.470 119.950 -0.029 0.000 2.234 530 F HA -0.046 4.522 4.527 0.069 0.000 0.299 530 F C 2.234 177.998 175.800 -0.061 0.000 1.087 530 F CA 1.499 59.487 58.000 -0.019 0.000 1.340 530 F CB -0.225 38.822 39.000 0.078 0.000 1.031 530 F HN 0.226 nan 8.300 nan 0.000 0.500 531 R N -0.533 119.744 120.500 -0.371 0.000 2.092 531 R HA -0.184 4.204 4.340 0.079 0.000 0.231 531 R C 2.623 178.642 176.300 -0.468 0.000 1.119 531 R CA 1.554 57.163 56.100 -0.817 0.000 0.970 531 R CB -1.175 28.334 30.300 -1.318 0.000 0.864 531 R HN 0.511 nan 8.270 nan 0.000 0.440 532 c N 0.620 118.924 118.600 -0.493 0.000 2.413 532 c HA -0.105 4.512 4.570 0.079 0.000 0.276 532 c C 2.511 176.320 174.090 -0.469 0.000 1.248 532 c CA 0.960 56.792 56.329 -0.829 0.000 1.742 532 c CB -1.071 40.963 42.510 -0.793 0.000 2.017 532 c HN 0.659 nan 8.230 nan 0.000 0.481 533 L N 2.025 123.037 121.223 -0.351 0.000 2.044 533 L HA 0.183 4.570 4.340 0.079 0.000 0.205 533 L C 2.720 179.483 176.870 -0.179 0.000 1.075 533 L CA 2.477 57.170 54.840 -0.244 0.000 0.747 533 L CB -1.040 40.898 42.059 -0.202 0.000 0.903 533 L HN 0.329 nan 8.230 nan 0.000 0.435 534 A N -0.760 121.903 122.820 -0.262 0.000 1.986 534 A HA -0.231 4.136 4.320 0.079 0.000 0.220 534 A C 2.044 179.632 177.584 0.006 0.000 1.171 534 A CA 1.992 53.998 52.037 -0.053 0.000 0.640 534 A CB -0.645 18.355 19.000 0.001 0.000 0.811 534 A HN 0.665 nan 8.150 nan 0.000 0.451 535 E N -0.417 119.749 120.200 -0.057 0.000 2.465 535 E HA 0.043 4.440 4.350 0.079 0.000 0.191 535 E C -0.610 175.953 176.600 -0.060 0.000 1.053 535 E CA 0.125 56.512 56.400 -0.021 0.000 0.869 535 E CB 0.085 29.783 29.700 -0.003 0.000 0.977 535 E HN 0.445 nan 8.360 nan 0.000 0.483 536 D N -0.072 120.272 120.400 -0.092 0.000 2.837 536 D HA -0.166 4.522 4.640 0.079 0.000 0.230 536 D C 0.875 177.112 176.300 -0.104 0.000 1.152 536 D CA 0.362 54.308 54.000 -0.090 0.000 0.736 536 D CB -1.338 39.427 40.800 -0.059 0.000 1.084 536 D HN 0.150 nan 8.370 nan 0.000 0.429 537 V N -0.765 119.048 119.914 -0.170 0.000 2.535 537 V HA 0.079 4.246 4.120 0.079 0.000 0.246 537 V C 1.735 177.732 176.094 -0.161 0.000 1.045 537 V CA 1.843 64.037 62.300 -0.176 0.000 1.058 537 V CB 0.370 31.991 31.823 -0.336 0.000 0.689 537 V HN 0.388 nan 8.190 nan 0.000 0.461 538 G N -1.438 107.244 108.800 -0.197 0.000 2.568 538 G HA2 0.400 4.408 3.960 0.079 0.000 0.313 538 G HA3 0.400 4.408 3.960 0.079 0.000 0.313 538 G C -0.295 174.525 174.900 -0.134 0.000 1.227 538 G CA -0.190 44.812 45.100 -0.163 0.000 0.979 538 G HN 0.081 nan 8.290 nan 0.000 0.486 539 D N -1.258 119.074 120.400 -0.114 0.000 2.301 539 D HA 0.060 4.748 4.640 0.079 0.000 0.206 539 D C 0.564 176.797 176.300 -0.113 0.000 0.979 539 D CA 0.763 54.714 54.000 -0.082 0.000 0.874 539 D CB 1.285 42.065 40.800 -0.033 0.000 0.968 539 D HN 0.134 nan 8.370 nan 0.000 0.510 540 V N -0.229 119.558 119.914 -0.212 0.000 3.007 540 V HA 0.711 4.878 4.120 0.079 0.000 0.311 540 V C -1.792 173.996 176.094 -0.510 0.000 1.120 540 V CA -0.772 61.324 62.300 -0.339 0.000 0.980 540 V CB 2.179 33.746 31.823 -0.426 0.000 1.033 540 V HN 0.051 nan 8.190 nan 0.000 0.429 541 A N 4.732 127.244 122.820 -0.513 0.000 2.374 541 A HA 0.855 5.222 4.320 0.079 0.000 0.305 541 A C -1.452 175.841 177.584 -0.486 0.000 1.053 541 A CA -0.359 51.427 52.037 -0.419 0.000 0.726 541 A CB 1.093 20.027 19.000 -0.111 0.000 1.229 541 A HN 0.721 nan 8.150 nan 0.000 0.431 542 F N 2.991 122.904 119.950 -0.063 0.000 2.303 542 F HA 0.479 5.052 4.527 0.078 0.000 0.368 542 F C 0.759 176.634 175.800 0.126 0.000 1.105 542 F CA -0.239 57.781 58.000 0.034 0.000 1.153 542 F CB 1.157 40.146 39.000 -0.019 0.000 1.362 542 F HN 0.547 nan 8.300 nan 0.000 0.511 543 V N -0.004 120.081 119.914 0.286 0.000 3.426 543 V HA 0.689 4.856 4.120 0.079 0.000 0.305 543 V C -0.735 175.529 176.094 0.283 0.000 1.350 543 V CA -1.265 61.241 62.300 0.343 0.000 1.013 543 V CB 1.823 33.803 31.823 0.262 0.000 1.191 543 V HN 0.439 nan 8.190 nan 0.000 0.479 544 K N -0.402 120.072 120.400 0.124 0.000 2.295 544 K HA 0.505 4.872 4.320 0.079 0.000 0.239 544 K C 0.605 177.173 176.600 -0.053 0.000 0.991 544 K CA -0.069 56.238 56.287 0.034 0.000 0.845 544 K CB 1.649 34.069 32.500 -0.134 0.000 1.197 544 K HN 0.636 nan 8.250 nan 0.000 0.441 545 N N 1.020 119.712 118.700 -0.014 0.000 2.094 545 N HA -0.256 4.532 4.740 0.079 0.000 0.191 545 N C 0.708 176.214 175.510 -0.007 0.000 1.023 545 N CA 2.296 55.352 53.050 0.010 0.000 0.857 545 N CB -0.146 38.336 38.487 -0.009 0.000 1.013 545 N HN 0.641 nan 8.380 nan 0.000 0.426 546 D N -1.028 119.287 120.400 -0.142 0.000 2.218 546 D HA -0.116 4.571 4.640 0.079 0.000 0.204 546 D C 1.448 177.647 176.300 -0.169 0.000 0.976 546 D CA 1.391 55.286 54.000 -0.173 0.000 0.853 546 D CB -0.372 40.262 40.800 -0.277 0.000 0.939 546 D HN 0.437 nan 8.370 nan 0.000 0.481 547 T N 0.976 115.370 114.554 -0.267 0.000 2.746 547 T HA -0.090 4.308 4.350 0.079 0.000 0.267 547 T C 2.368 176.724 174.700 -0.573 0.000 1.039 547 T CA 0.596 62.497 62.100 -0.331 0.000 1.142 547 T CB -0.201 68.504 68.868 -0.271 0.000 0.866 547 T HN 0.013 nan 8.240 nan 0.000 0.444 548 V N -0.293 119.258 119.914 -0.606 0.000 2.358 548 V HA -0.138 4.030 4.120 0.079 0.000 0.246 548 V C 2.117 177.892 176.094 -0.531 0.000 1.047 548 V CA 1.277 63.036 62.300 -0.901 0.000 1.035 548 V CB -0.765 30.731 31.823 -0.546 0.000 0.658 548 V HN 0.546 nan 8.190 nan 0.000 0.452 549 W N 0.577 121.674 121.300 -0.338 0.000 2.379 549 W HA -0.067 4.631 4.660 0.064 0.000 0.307 549 W C 2.489 178.895 176.519 -0.189 0.000 1.200 549 W CA 1.197 58.417 57.345 -0.208 0.000 1.297 549 W CB -0.469 28.896 29.460 -0.159 0.000 1.140 549 W HN 0.208 nan 8.180 nan 0.000 0.507 550 E N -0.350 119.863 120.200 0.022 0.000 2.472 550 E HA -0.104 4.294 4.350 0.079 0.000 0.200 550 E C 0.873 177.430 176.600 -0.071 0.000 1.046 550 E CA 0.607 56.991 56.400 -0.027 0.000 0.871 550 E CB -0.241 29.429 29.700 -0.050 0.000 0.806 550 E HN 0.306 nan 8.360 nan 0.000 0.533 551 N N 0.535 119.152 118.700 -0.138 0.000 2.291 551 N HA 0.036 4.824 4.740 0.079 0.000 0.244 551 N C -0.443 175.026 175.510 -0.069 0.000 1.216 551 N CA 0.258 53.243 53.050 -0.108 0.000 0.879 551 N CB 1.280 39.786 38.487 0.032 0.000 1.167 551 N HN 0.074 nan 8.380 nan 0.000 0.515 552 T N -2.794 111.706 114.554 -0.090 0.000 2.838 552 T HA 0.326 4.723 4.350 0.079 0.000 0.292 552 T C -0.019 174.645 174.700 -0.059 0.000 1.113 552 T CA -0.586 61.486 62.100 -0.047 0.000 1.008 552 T CB 1.369 70.195 68.868 -0.070 0.000 1.259 552 T HN -0.071 nan 8.240 nan 0.000 0.520 553 N N 0.464 119.141 118.700 -0.039 0.000 2.707 553 N HA -0.154 4.633 4.740 0.079 0.000 0.253 553 N C 1.202 176.694 175.510 -0.030 0.000 0.998 553 N CA 1.937 54.965 53.050 -0.037 0.000 0.751 553 N CB -1.536 36.918 38.487 -0.054 0.000 0.920 553 N HN 1.677 nan 8.380 nan 0.000 0.539 554 G N -1.083 107.693 108.800 -0.039 0.000 2.212 554 G HA2 -0.394 3.613 3.960 0.079 0.000 0.266 554 G HA3 -0.394 3.613 3.960 0.079 0.000 0.266 554 G C 0.772 175.646 174.900 -0.042 0.000 0.978 554 G CA 0.503 45.579 45.100 -0.040 0.000 0.632 554 G HN 0.462 nan 8.290 nan 0.000 0.537 555 E N 0.209 120.385 120.200 -0.040 0.000 2.401 555 E HA -0.022 4.375 4.350 0.079 0.000 0.199 555 E C 2.261 178.829 176.600 -0.054 0.000 1.023 555 E CA 1.260 57.640 56.400 -0.033 0.000 0.859 555 E CB 0.076 29.767 29.700 -0.015 0.000 0.780 555 E HN 0.573 nan 8.360 nan 0.000 0.523 556 S N -1.000 114.645 115.700 -0.091 0.000 2.620 556 S HA -0.053 4.465 4.470 0.079 0.000 0.234 556 S C 1.300 175.835 174.600 -0.108 0.000 1.064 556 S CA 1.890 60.018 58.200 -0.120 0.000 0.920 556 S CB 0.142 63.201 63.200 -0.235 0.000 0.826 556 S HN 0.335 nan 8.310 nan 0.000 0.557 557 T N -0.743 113.739 114.554 -0.120 0.000 7.776 557 T HA -0.198 4.199 4.350 0.079 0.000 0.302 557 T C 0.199 174.837 174.700 -0.102 0.000 2.093 557 T CA 1.240 63.287 62.100 -0.088 0.000 3.360 557 T CB -2.669 66.171 68.868 -0.048 0.000 1.793 557 T HN 1.269 nan 8.240 nan 0.000 1.076 558 A N 2.553 125.273 122.820 -0.167 0.000 2.477 558 A HA 0.482 4.850 4.320 0.079 0.000 0.246 558 A C 1.591 179.053 177.584 -0.203 0.000 1.078 558 A CA 0.404 52.346 52.037 -0.159 0.000 0.770 558 A CB 0.174 19.044 19.000 -0.217 0.000 1.011 558 A HN 0.657 nan 8.150 nan 0.000 0.494 559 D N 3.044 123.426 120.400 -0.031 0.000 2.303 559 D HA -0.314 4.373 4.640 0.079 0.000 0.190 559 D C 1.577 177.898 176.300 0.035 0.000 1.011 559 D CA 2.163 56.182 54.000 0.031 0.000 0.860 559 D CB -0.713 40.160 40.800 0.121 0.000 0.961 559 D HN 0.928 nan 8.370 nan 0.000 0.453 560 W N 1.748 123.081 121.300 0.055 0.000 2.392 560 W HA 0.266 4.970 4.660 0.073 0.000 0.279 560 W C 1.732 178.291 176.519 0.067 0.000 1.225 560 W CA 0.901 58.281 57.345 0.059 0.000 1.233 560 W CB -0.584 28.919 29.460 0.071 0.000 1.122 560 W HN 0.106 nan 8.180 nan 0.000 0.561 561 A N 0.820 123.166 122.820 -0.789 0.000 2.288 561 A HA 0.094 4.462 4.320 0.079 0.000 0.216 561 A C 2.030 179.433 177.584 -0.302 0.000 1.199 561 A CA 0.108 51.728 52.037 -0.694 0.000 0.891 561 A CB -0.221 18.015 19.000 -1.274 0.000 0.923 561 A HN 0.159 nan 8.150 nan 0.000 0.500 562 K N 0.480 120.743 120.400 -0.229 0.000 2.034 562 K HA -0.185 4.182 4.320 0.079 0.000 0.214 562 K C 1.073 177.634 176.600 -0.065 0.000 1.051 562 K CA 1.635 57.850 56.287 -0.120 0.000 0.931 562 K CB -0.162 32.293 32.500 -0.076 0.000 0.715 562 K HN 0.303 nan 8.250 nan 0.000 0.446 563 N N 0.768 119.446 118.700 -0.036 0.000 2.383 563 N HA 0.060 4.848 4.740 0.079 0.000 0.192 563 N C -0.440 175.083 175.510 0.021 0.000 1.141 563 N CA 0.204 53.251 53.050 -0.005 0.000 0.851 563 N CB 0.104 38.595 38.487 0.006 0.000 0.976 563 N HN 0.091 nan 8.380 nan 0.000 0.465 564 L N 0.903 122.150 121.223 0.040 0.000 2.331 564 L HA 0.238 4.626 4.340 0.079 0.000 0.278 564 L C 0.715 177.665 176.870 0.133 0.000 1.106 564 L CA -0.137 54.790 54.840 0.145 0.000 0.824 564 L CB 0.814 43.021 42.059 0.247 0.000 1.142 564 L HN -0.221 nan 8.230 nan 0.000 0.443 565 K N 3.445 123.938 120.400 0.154 0.000 2.323 565 K HA 0.258 4.625 4.320 0.079 0.000 0.259 565 K C 0.633 177.331 176.600 0.163 0.000 0.947 565 K CA -0.552 55.787 56.287 0.086 0.000 0.819 565 K CB 1.785 34.290 32.500 0.009 0.000 1.109 565 K HN 0.486 nan 8.250 nan 0.000 0.429 566 R N 1.446 121.985 120.500 0.065 0.000 2.153 566 R HA -0.177 4.210 4.340 0.079 0.000 0.252 566 R C 1.135 177.473 176.300 0.063 0.000 1.158 566 R CA 1.722 57.825 56.100 0.005 0.000 0.975 566 R CB 0.252 30.375 30.300 -0.294 0.000 0.871 566 R HN 0.554 nan 8.270 nan 0.000 0.450 567 E N 0.285 120.484 120.200 -0.000 0.000 2.268 567 E HA -0.137 4.261 4.350 0.079 0.000 0.195 567 E C 0.693 177.264 176.600 -0.048 0.000 0.995 567 E CA 0.869 57.257 56.400 -0.020 0.000 0.836 567 E CB -0.019 29.660 29.700 -0.035 0.000 0.763 567 E HN 0.357 nan 8.360 nan 0.000 0.491 568 D N -0.667 119.662 120.400 -0.118 0.000 2.349 568 D HA 0.003 4.691 4.640 0.079 0.000 0.224 568 D C -0.145 175.819 176.300 -0.560 0.000 1.029 568 D CA 0.307 54.098 54.000 -0.348 0.000 0.879 568 D CB -0.038 40.474 40.800 -0.479 0.000 0.906 568 D HN 0.047 nan 8.370 nan 0.000 0.528 569 F N 0.202 120.151 119.950 -0.002 0.000 2.579 569 F HA 0.497 5.060 4.527 0.059 0.000 0.324 569 F C 0.687 176.496 175.800 0.016 0.000 1.058 569 F CA -0.949 57.065 58.000 0.024 0.000 0.944 569 F CB 1.670 40.716 39.000 0.076 0.000 1.245 569 F HN -0.503 nan 8.300 nan 0.000 0.477 570 R N 1.795 122.436 120.500 0.236 0.000 2.651 570 R HA 0.553 4.940 4.340 0.079 0.000 0.278 570 R C -1.452 174.940 176.300 0.154 0.000 1.010 570 R CA -0.877 55.312 56.100 0.148 0.000 0.896 570 R CB 2.333 32.689 30.300 0.094 0.000 1.211 570 R HN 0.619 nan 8.270 nan 0.000 0.456 571 L N 3.094 124.397 121.223 0.133 0.000 2.357 571 L HA 0.504 4.892 4.340 0.079 0.000 0.273 571 L C 0.139 177.090 176.870 0.134 0.000 1.080 571 L CA -0.726 54.194 54.840 0.134 0.000 0.803 571 L CB 0.703 42.840 42.059 0.130 0.000 1.174 571 L HN 0.292 nan 8.230 nan 0.000 0.443 572 L N 2.529 123.851 121.223 0.164 0.000 2.264 572 L HA 0.344 4.731 4.340 0.079 0.000 0.287 572 L C -0.246 176.724 176.870 0.166 0.000 1.039 572 L CA -0.605 54.356 54.840 0.201 0.000 0.829 572 L CB 0.940 43.183 42.059 0.307 0.000 1.211 572 L HN 0.703 nan 8.230 nan 0.000 0.427 573 c N 2.433 121.088 118.600 0.092 0.000 2.649 573 c HA 0.118 4.736 4.570 0.079 0.000 0.377 573 c C 2.134 176.175 174.090 -0.082 0.000 1.321 573 c CA -0.711 55.612 56.329 -0.011 0.000 2.368 573 c CB 0.517 43.015 42.510 -0.019 0.000 2.597 573 c HN 0.791 nan 8.230 nan 0.000 0.678 574 L N 1.303 122.375 121.223 -0.251 0.000 2.376 574 L HA -0.073 4.314 4.340 0.079 0.000 0.219 574 L C 1.904 178.638 176.870 -0.228 0.000 1.133 574 L CA 1.213 55.785 54.840 -0.447 0.000 0.816 574 L CB -0.471 41.298 42.059 -0.483 0.000 0.933 574 L HN 0.830 nan 8.230 nan 0.000 0.449 575 D N -1.086 119.252 120.400 -0.103 0.000 2.340 575 D HA 0.027 4.714 4.640 0.079 0.000 0.220 575 D C 1.448 177.769 176.300 0.036 0.000 1.039 575 D CA 0.855 54.834 54.000 -0.034 0.000 0.866 575 D CB 0.392 41.171 40.800 -0.035 0.000 0.913 575 D HN 0.202 nan 8.370 nan 0.000 0.523 576 G N -0.230 108.620 108.800 0.084 0.000 2.201 576 G HA2 -0.234 3.774 3.960 0.079 0.000 0.212 576 G HA3 -0.234 3.774 3.960 0.079 0.000 0.212 576 G C 0.538 175.503 174.900 0.109 0.000 0.994 576 G CA 0.279 45.460 45.100 0.136 0.000 0.644 576 G HN 0.755 nan 8.290 nan 0.000 0.508 577 T N -1.375 113.225 114.554 0.077 0.000 2.824 577 T HA 0.754 5.152 4.350 0.079 0.000 0.277 577 T C 0.116 174.865 174.700 0.080 0.000 0.975 577 T CA -0.362 61.777 62.100 0.066 0.000 0.966 577 T CB 1.866 70.759 68.868 0.042 0.000 1.054 577 T HN 0.443 nan 8.240 nan 0.000 0.533 578 R N 0.478 121.020 120.500 0.069 0.000 2.561 578 R HA 0.581 4.968 4.340 0.079 0.000 0.297 578 R C -0.465 175.873 176.300 0.064 0.000 0.969 578 R CA -0.859 55.286 56.100 0.076 0.000 0.879 578 R CB 1.960 32.302 30.300 0.070 0.000 1.178 578 R HN 0.555 nan 8.270 nan 0.000 0.445 579 K N 2.410 122.854 120.400 0.073 0.000 2.400 579 K HA 0.506 4.874 4.320 0.079 0.000 0.246 579 K C -2.682 173.965 176.600 0.078 0.000 0.995 579 K CA -2.215 54.113 56.287 0.068 0.000 0.840 579 K CB 2.183 34.724 32.500 0.068 0.000 1.293 579 K HN 0.224 nan 8.250 nan 0.000 0.445 580 P HA -0.048 nan 4.420 nan 0.000 0.272 580 P C 0.900 178.257 177.300 0.094 0.000 1.230 580 P CA -0.352 62.790 63.100 0.070 0.000 0.788 580 P CB 0.491 32.224 31.700 0.055 0.000 0.949 581 V N -0.833 119.125 119.914 0.074 0.000 3.241 581 V HA -0.124 4.044 4.120 0.079 0.000 0.269 581 V C 1.309 177.565 176.094 0.269 0.000 1.151 581 V CA 2.125 64.487 62.300 0.104 0.000 1.158 581 V CB -2.037 29.758 31.823 -0.047 0.000 0.764 581 V HN 0.642 nan 8.190 nan 0.000 0.508 582 T N -3.197 111.510 114.554 0.255 0.000 3.129 582 T HA 0.149 4.546 4.350 0.079 0.000 0.251 582 T C 1.136 175.980 174.700 0.241 0.000 1.117 582 T CA 0.820 63.174 62.100 0.423 0.000 1.034 582 T CB -0.087 68.977 68.868 0.326 0.000 0.968 582 T HN 0.466 nan 8.240 nan 0.000 0.526 583 E N 0.465 120.772 120.200 0.178 0.000 2.437 583 E HA 0.605 5.002 4.350 0.079 0.000 0.195 583 E C 1.720 178.399 176.600 0.132 0.000 1.029 583 E CA 0.004 56.479 56.400 0.126 0.000 0.948 583 E CB -0.338 29.421 29.700 0.098 0.000 1.082 583 E HN 0.525 nan 8.360 nan 0.000 0.456 584 A N 0.182 123.092 122.820 0.150 0.000 1.948 584 A HA -0.287 4.080 4.320 0.079 0.000 0.220 584 A C 2.066 179.756 177.584 0.176 0.000 1.177 584 A CA 1.694 53.818 52.037 0.145 0.000 0.636 584 A CB -0.319 18.740 19.000 0.097 0.000 0.815 584 A HN 0.275 nan 8.150 nan 0.000 0.449 585 Q N 0.335 120.193 119.800 0.097 0.000 2.297 585 Q HA -0.112 4.276 4.340 0.079 0.000 0.208 585 Q C 1.826 177.967 176.000 0.235 0.000 0.981 585 Q CA 1.882 57.746 55.803 0.102 0.000 0.876 585 Q CB -0.243 28.509 28.738 0.023 0.000 0.921 585 Q HN 0.780 nan 8.270 nan 0.000 0.446 586 S N -3.319 112.480 115.700 0.165 0.000 2.603 586 S HA 0.203 4.720 4.470 0.079 0.000 0.232 586 S C 0.354 174.955 174.600 0.003 0.000 1.016 586 S CA -0.224 58.017 58.200 0.068 0.000 0.976 586 S CB 0.280 63.503 63.200 0.039 0.000 0.921 586 S HN 0.272 nan 8.310 nan 0.000 0.516 587 c N 4.707 123.354 118.600 0.079 0.000 3.328 587 c HA 0.612 5.230 4.570 0.079 0.000 0.230 587 c C -0.650 173.492 174.090 0.087 0.000 1.232 587 c CA -0.447 55.894 56.329 0.020 0.000 1.431 587 c CB -1.086 41.461 42.510 0.061 0.000 1.818 587 c HN 0.722 nan 8.230 nan 0.000 0.484 588 H N 1.616 120.674 119.070 -0.019 0.000 2.985 588 H HA 0.425 5.025 4.556 0.074 0.000 0.360 588 H C -0.121 175.166 175.328 -0.068 0.000 1.221 588 H CA -0.886 55.152 56.048 -0.017 0.000 1.121 588 H CB 0.837 30.590 29.762 -0.015 0.000 1.854 588 H HN 0.308 nan 8.280 nan 0.000 0.551 589 L N 0.125 121.383 121.223 0.059 0.000 2.307 589 L HA 0.445 4.832 4.340 0.079 0.000 0.211 589 L C 0.895 177.749 176.870 -0.027 0.000 1.099 589 L CA 0.986 55.781 54.840 -0.074 0.000 0.816 589 L CB -0.008 42.036 42.059 -0.024 0.000 0.952 589 L HN 0.805 nan 8.230 nan 0.000 0.455 590 A N -0.501 122.392 122.820 0.121 0.000 2.489 590 A HA 0.455 4.822 4.320 0.079 0.000 0.293 590 A C -1.511 176.077 177.584 0.006 0.000 1.004 590 A CA -0.340 51.740 52.037 0.072 0.000 0.626 590 A CB 0.827 19.797 19.000 -0.049 0.000 1.345 590 A HN -0.155 nan 8.150 nan 0.000 0.447 591 V N 0.246 120.092 119.914 -0.113 0.000 2.398 591 V HA 0.866 5.033 4.120 0.079 0.000 0.286 591 V C 0.297 176.152 176.094 -0.399 0.000 1.026 591 V CA 0.270 62.411 62.300 -0.265 0.000 0.868 591 V CB 0.795 32.475 31.823 -0.238 0.000 0.982 591 V HN 2.329 nan 8.190 nan 0.000 0.443 592 A N 8.003 130.434 122.820 -0.648 0.000 2.303 592 A HA 0.908 5.275 4.320 0.079 0.000 0.317 592 A C -2.541 174.589 177.584 -0.755 0.000 1.149 592 A CA -1.965 49.550 52.037 -0.870 0.000 0.822 592 A CB 0.842 19.126 19.000 -1.193 0.000 1.131 592 A HN 0.835 nan 8.150 nan 0.000 0.493 593 P HA 0.089 nan 4.420 nan 0.000 0.276 593 P C -0.643 176.667 177.300 0.018 0.000 1.230 593 P CA -0.398 62.534 63.100 -0.279 0.000 0.776 593 P CB 0.462 31.999 31.700 -0.271 0.000 0.888 594 N N 1.362 120.167 118.700 0.175 0.000 2.329 594 N HA -0.045 4.743 4.740 0.079 0.000 0.237 594 N C 0.461 176.359 175.510 0.647 0.000 1.258 594 N CA 0.433 53.764 53.050 0.468 0.000 0.866 594 N CB -0.375 38.310 38.487 0.330 0.000 1.102 594 N HN 0.447 nan 8.380 nan 0.000 0.440 595 H N -0.160 119.173 119.070 0.437 0.000 2.815 595 H HA 0.371 4.974 4.556 0.079 0.000 0.350 595 H C -0.157 175.357 175.328 0.310 0.000 1.080 595 H CA -0.347 55.920 56.048 0.366 0.000 1.433 595 H CB 0.642 30.581 29.762 0.293 0.000 1.432 595 H HN 0.548 nan 8.280 nan 0.000 0.592 596 A N 2.828 125.854 122.820 0.344 0.000 2.515 596 A HA 0.437 4.804 4.320 0.079 0.000 0.296 596 A C -0.799 176.883 177.584 0.163 0.000 1.094 596 A CA -0.700 51.444 52.037 0.179 0.000 0.718 596 A CB 1.299 20.204 19.000 -0.159 0.000 1.307 596 A HN 0.454 nan 8.150 nan 0.000 0.408 597 V N 1.371 121.397 119.914 0.187 0.000 2.530 597 V HA 0.460 4.628 4.120 0.079 0.000 0.282 597 V C 0.303 176.437 176.094 0.067 0.000 1.048 597 V CA 0.126 62.548 62.300 0.204 0.000 0.997 597 V CB 0.937 32.987 31.823 0.378 0.000 0.987 597 V HN 1.131 nan 8.190 nan 0.000 0.477 598 V N 2.512 122.424 119.914 -0.004 0.000 2.914 598 V HA 1.070 5.238 4.120 0.079 0.000 0.314 598 V C -0.330 175.726 176.094 -0.065 0.000 1.084 598 V CA -0.208 62.074 62.300 -0.029 0.000 0.963 598 V CB 2.037 33.838 31.823 -0.036 0.000 1.025 598 V HN 1.029 nan 8.190 nan 0.000 0.432 599 S N 2.384 118.063 115.700 -0.035 0.000 2.672 599 S HA 0.657 5.175 4.470 0.079 0.000 0.271 599 S C -0.720 173.867 174.600 -0.023 0.000 1.171 599 S CA -1.186 56.991 58.200 -0.039 0.000 0.817 599 S CB 1.678 64.882 63.200 0.007 0.000 1.150 599 S HN 1.000 nan 8.310 nan 0.000 0.478 600 R N 0.792 121.280 120.500 -0.021 0.000 2.594 600 R HA 0.387 4.774 4.340 0.079 0.000 0.272 600 R C 1.519 177.824 176.300 0.009 0.000 1.074 600 R CA 0.466 56.559 56.100 -0.013 0.000 1.105 600 R CB 0.566 30.855 30.300 -0.019 0.000 1.008 600 R HN 0.830 nan 8.270 nan 0.000 0.472 601 S N 1.840 117.549 115.700 0.014 0.000 2.380 601 S HA -0.230 4.287 4.470 0.079 0.000 0.229 601 S C 1.174 175.792 174.600 0.029 0.000 1.043 601 S CA 1.810 60.027 58.200 0.027 0.000 1.038 601 S CB -0.302 62.915 63.200 0.028 0.000 0.872 601 S HN 0.826 nan 8.310 nan 0.000 0.456 602 D N 0.537 120.948 120.400 0.018 0.000 2.378 602 D HA -0.097 4.590 4.640 0.079 0.000 0.222 602 D C 1.481 177.794 176.300 0.021 0.000 0.980 602 D CA 0.468 54.477 54.000 0.016 0.000 0.907 602 D CB -0.123 40.678 40.800 0.002 0.000 0.899 602 D HN 0.269 nan 8.370 nan 0.000 0.527 603 R N -0.242 120.278 120.500 0.033 0.000 2.446 603 R HA 0.343 4.731 4.340 0.079 0.000 0.254 603 R C 1.980 178.341 176.300 0.101 0.000 0.918 603 R CA 0.551 56.685 56.100 0.057 0.000 1.069 603 R CB 0.059 30.383 30.300 0.040 0.000 1.194 603 R HN 0.170 nan 8.270 nan 0.000 0.534 604 A N 1.686 124.554 122.820 0.081 0.000 1.884 604 A HA -0.225 4.142 4.320 0.079 0.000 0.219 604 A C 2.301 179.955 177.584 0.116 0.000 1.197 604 A CA 2.357 54.449 52.037 0.092 0.000 0.637 604 A CB -0.674 18.368 19.000 0.071 0.000 0.827 604 A HN 0.290 nan 8.150 nan 0.000 0.450 605 A N -1.589 121.299 122.820 0.114 0.000 1.908 605 A HA -0.236 4.132 4.320 0.079 0.000 0.218 605 A C 2.071 179.740 177.584 0.141 0.000 1.181 605 A CA 2.305 54.412 52.037 0.116 0.000 0.627 605 A CB -0.907 18.158 19.000 0.108 0.000 0.818 605 A HN 0.729 nan 8.150 nan 0.000 0.445 606 H N -1.044 118.068 119.070 0.069 0.000 2.389 606 H HA -0.012 4.592 4.556 0.079 0.000 0.299 606 H C 1.977 177.372 175.328 0.112 0.000 1.081 606 H CA 1.646 57.742 56.048 0.079 0.000 1.345 606 H CB 0.017 29.819 29.762 0.067 0.000 1.393 606 H HN 0.188 nan 8.280 nan 0.000 0.520 607 V N 0.213 120.257 119.914 0.216 0.000 2.358 607 V HA -0.203 3.964 4.120 0.079 0.000 0.246 607 V C 2.321 178.537 176.094 0.203 0.000 1.047 607 V CA 2.041 64.472 62.300 0.219 0.000 1.035 607 V CB -0.401 31.550 31.823 0.213 0.000 0.658 607 V HN 0.513 nan 8.190 nan 0.000 0.452 608 E N 0.051 120.348 120.200 0.162 0.000 2.049 608 E HA -0.338 4.060 4.350 0.079 0.000 0.198 608 E C 2.311 178.983 176.600 0.120 0.000 1.007 608 E CA 2.045 58.532 56.400 0.145 0.000 0.809 608 E CB -0.207 29.560 29.700 0.111 0.000 0.749 608 E HN 0.670 nan 8.360 nan 0.000 0.450 609 Q N 0.269 120.108 119.800 0.066 0.000 2.014 609 Q HA -0.196 4.192 4.340 0.079 0.000 0.207 609 Q C 2.299 178.334 176.000 0.059 0.000 0.993 609 Q CA 2.380 58.194 55.803 0.019 0.000 0.850 609 Q CB -0.109 28.575 28.738 -0.091 0.000 0.916 609 Q HN 0.292 nan 8.270 nan 0.000 0.417 610 V N 0.986 120.934 119.914 0.056 0.000 2.332 610 V HA -0.283 3.885 4.120 0.079 0.000 0.248 610 V C 2.459 178.685 176.094 0.219 0.000 1.055 610 V CA 1.463 63.845 62.300 0.137 0.000 1.038 610 V CB -0.602 31.301 31.823 0.134 0.000 0.651 610 V HN 0.318 nan 8.190 nan 0.000 0.450 611 L N -0.733 120.637 121.223 0.245 0.000 2.012 611 L HA -0.177 4.211 4.340 0.079 0.000 0.210 611 L C 2.270 179.261 176.870 0.203 0.000 1.073 611 L CA 1.846 56.854 54.840 0.281 0.000 0.748 611 L CB -0.815 41.439 42.059 0.325 0.000 0.891 611 L HN 0.238 nan 8.230 nan 0.000 0.431 612 L N -1.661 119.664 121.223 0.170 0.000 2.079 612 L HA -0.288 4.099 4.340 0.079 0.000 0.210 612 L C 2.619 179.574 176.870 0.142 0.000 1.081 612 L CA 1.586 56.505 54.840 0.132 0.000 0.752 612 L CB -0.779 41.345 42.059 0.108 0.000 0.896 612 L HN 0.471 nan 8.230 nan 0.000 0.433 613 H N -0.503 118.595 119.070 0.048 0.000 2.389 613 H HA -0.136 4.467 4.556 0.079 0.000 0.299 613 H C 2.228 177.563 175.328 0.012 0.000 1.081 613 H CA 0.959 57.018 56.048 0.017 0.000 1.345 613 H CB 0.427 30.201 29.762 0.019 0.000 1.393 613 H HN 0.325 nan 8.280 nan 0.000 0.520 614 Q N 0.620 120.427 119.800 0.013 0.000 2.084 614 Q HA -0.192 4.196 4.340 0.079 0.000 0.202 614 Q C 2.433 178.396 176.000 -0.061 0.000 0.978 614 Q CA 1.836 57.665 55.803 0.044 0.000 0.844 614 Q CB -0.287 28.701 28.738 0.417 0.000 0.898 614 Q HN 0.800 nan 8.270 nan 0.000 0.426 615 Q N -0.641 119.131 119.800 -0.048 0.000 2.230 615 Q HA 0.065 4.452 4.340 0.079 0.000 0.202 615 Q C 1.876 177.787 176.000 -0.149 0.000 0.963 615 Q CA 1.196 56.922 55.803 -0.128 0.000 0.866 615 Q CB -0.313 28.431 28.738 0.011 0.000 0.931 615 Q HN 0.211 nan 8.270 nan 0.000 0.452 616 A N 1.309 124.058 122.820 -0.119 0.000 2.019 616 A HA -0.064 4.304 4.320 0.079 0.000 0.219 616 A C 2.042 179.481 177.584 -0.242 0.000 1.164 616 A CA 1.060 53.028 52.037 -0.115 0.000 0.644 616 A CB -0.422 18.559 19.000 -0.031 0.000 0.805 616 A HN 0.405 nan 8.150 nan 0.000 0.449 617 L N -2.898 118.051 121.223 -0.455 0.000 2.145 617 L HA 0.097 4.484 4.340 0.079 0.000 0.201 617 L C 1.301 177.649 176.870 -0.869 0.000 1.075 617 L CA 0.801 55.153 54.840 -0.814 0.000 0.773 617 L CB -0.088 41.134 42.059 -1.395 0.000 0.936 617 L HN 0.422 nan 8.230 nan 0.000 0.451 618 F N -0.719 119.125 119.950 -0.176 0.000 2.688 618 F HA 0.362 4.936 4.527 0.079 0.000 0.310 618 F C 1.420 176.920 175.800 -0.499 0.000 1.098 618 F CA -0.691 57.146 58.000 -0.271 0.000 1.228 618 F CB -0.741 38.143 39.000 -0.194 0.000 1.042 618 F HN -0.143 nan 8.300 nan 0.000 0.557 619 G N 0.437 109.039 108.800 -0.330 0.000 2.486 619 G HA2 0.031 4.039 3.960 0.079 0.000 0.272 619 G HA3 0.031 4.039 3.960 0.079 0.000 0.272 619 G C 1.223 176.038 174.900 -0.142 0.000 1.426 619 G CA -0.246 44.644 45.100 -0.349 0.000 1.058 619 G HN 0.170 nan 8.290 nan 0.000 0.531 620 K N -0.719 119.716 120.400 0.057 0.000 2.063 620 K HA -0.112 4.256 4.320 0.079 0.000 0.208 620 K C 1.732 178.322 176.600 -0.016 0.000 1.048 620 K CA 1.875 58.185 56.287 0.040 0.000 0.928 620 K CB -0.195 32.344 32.500 0.066 0.000 0.713 620 K HN 0.490 nan 8.250 nan 0.000 0.442 621 N N -0.395 118.292 118.700 -0.021 0.000 2.203 621 N HA 0.113 4.900 4.740 0.079 0.000 0.207 621 N C -0.329 175.149 175.510 -0.054 0.000 1.130 621 N CA -0.220 52.810 53.050 -0.032 0.000 0.861 621 N CB 0.939 39.413 38.487 -0.022 0.000 1.005 621 N HN 0.216 nan 8.380 nan 0.000 0.507 622 G N 0.928 109.679 108.800 -0.082 0.000 2.469 622 G HA2 -0.214 3.793 3.960 0.079 0.000 0.229 622 G HA3 -0.214 3.793 3.960 0.079 0.000 0.229 622 G C 0.913 175.744 174.900 -0.115 0.000 1.222 622 G CA 0.069 45.091 45.100 -0.129 0.000 0.861 622 G HN 0.145 nan 8.290 nan 0.000 0.538 623 K N 0.528 120.835 120.400 -0.154 0.000 2.103 623 K HA -0.103 4.264 4.320 0.079 0.000 0.207 623 K C 1.804 178.353 176.600 -0.085 0.000 1.048 623 K CA 1.893 58.109 56.287 -0.119 0.000 0.930 623 K CB -0.036 32.376 32.500 -0.148 0.000 0.716 623 K HN 0.660 nan 8.250 nan 0.000 0.444 624 N N -1.398 117.246 118.700 -0.094 0.000 2.282 624 N HA 0.113 4.900 4.740 0.079 0.000 0.240 624 N C -1.243 174.331 175.510 0.105 0.000 1.182 624 N CA -0.386 52.688 53.050 0.040 0.000 0.874 624 N CB 0.913 39.485 38.487 0.141 0.000 1.126 624 N HN 0.052 nan 8.380 nan 0.000 0.516 625 c N 1.518 120.133 118.600 0.025 0.000 2.455 625 c HA 0.530 5.148 4.570 0.079 0.000 0.320 625 c C -2.165 171.907 174.090 -0.030 0.000 1.226 625 c CA -1.882 54.443 56.329 -0.008 0.000 1.569 625 c CB 1.183 43.652 42.510 -0.068 0.000 2.200 625 c HN 0.217 nan 8.230 nan 0.000 0.491 626 P HA 0.256 nan 4.420 nan 0.000 0.227 626 P C 0.186 177.483 177.300 -0.005 0.000 1.801 626 P CA 0.380 63.459 63.100 -0.035 0.000 0.971 626 P CB 0.112 31.786 31.700 -0.043 0.000 1.653 627 D N -0.123 120.290 120.400 0.021 0.000 2.468 627 D HA -0.002 4.686 4.640 0.079 0.000 0.243 627 D C 1.545 177.885 176.300 0.067 0.000 0.994 627 D CA 0.616 54.638 54.000 0.036 0.000 0.932 627 D CB 0.428 41.249 40.800 0.035 0.000 1.078 627 D HN 0.073 nan 8.370 nan 0.000 0.473 628 K N -0.315 120.155 120.400 0.117 0.000 2.161 628 K HA 0.184 4.552 4.320 0.079 0.000 0.205 628 K C 0.187 176.925 176.600 0.230 0.000 1.035 628 K CA 0.164 56.550 56.287 0.166 0.000 0.970 628 K CB 0.670 33.303 32.500 0.221 0.000 0.866 628 K HN 0.088 nan 8.250 nan 0.000 0.461 629 F N -0.353 119.629 119.950 0.054 0.000 2.650 629 F HA 0.252 4.827 4.527 0.080 0.000 0.310 629 F C -1.752 174.020 175.800 -0.047 0.000 1.112 629 F CA -1.134 56.819 58.000 -0.078 0.000 0.986 629 F CB 1.117 39.923 39.000 -0.323 0.000 1.285 629 F HN -0.135 nan 8.300 nan 0.000 0.440 630 c N 6.962 124.985 118.600 -0.962 0.000 2.301 630 c HA 0.396 5.014 4.570 0.079 0.000 0.323 630 c C 1.595 174.933 174.090 -1.253 0.000 1.265 630 c CA -0.645 55.213 56.329 -0.784 0.000 1.503 630 c CB 0.513 42.753 42.510 -0.449 0.000 2.195 630 c HN 1.027 nan 8.230 nan 0.000 0.477 631 L N 1.628 122.214 121.223 -1.062 0.000 2.046 631 L HA -0.058 4.329 4.340 0.079 0.000 0.208 631 L C 1.160 177.571 176.870 -0.765 0.000 1.077 631 L CA 1.893 56.062 54.840 -1.118 0.000 0.747 631 L CB -0.123 41.027 42.059 -1.515 0.000 0.896 631 L HN 0.677 nan 8.230 nan 0.000 0.432 632 F N -0.366 119.364 119.950 -0.367 0.000 2.713 632 F HA 0.259 4.834 4.527 0.080 0.000 0.294 632 F C 0.374 176.084 175.800 -0.150 0.000 1.152 632 F CA -0.344 57.529 58.000 -0.212 0.000 1.385 632 F CB -0.480 38.390 39.000 -0.217 0.000 0.981 632 F HN -0.158 nan 8.300 nan 0.000 0.514 633 K N 0.581 120.916 120.400 -0.108 0.000 2.427 633 K HA 0.606 4.974 4.320 0.079 0.000 0.252 633 K C 0.018 176.565 176.600 -0.089 0.000 0.931 633 K CA -0.427 55.807 56.287 -0.087 0.000 0.793 633 K CB 1.573 33.989 32.500 -0.140 0.000 1.211 633 K HN -0.067 nan 8.250 nan 0.000 0.426 634 S N 1.914 117.607 115.700 -0.012 0.000 2.665 634 S HA 0.163 4.680 4.470 0.079 0.000 0.226 634 S C -0.907 173.721 174.600 0.047 0.000 0.773 634 S CA -0.496 57.717 58.200 0.021 0.000 1.041 634 S CB -0.620 62.619 63.200 0.066 0.000 1.570 634 S HN 0.732 nan 8.310 nan 0.000 0.470 635 E N 1.985 122.202 120.200 0.028 0.000 2.389 635 E HA -0.238 4.160 4.350 0.079 0.000 0.243 635 E C 0.275 176.915 176.600 0.067 0.000 1.154 635 E CA 0.742 57.166 56.400 0.041 0.000 0.723 635 E CB -2.504 27.225 29.700 0.049 0.000 1.261 635 E HN 1.654 nan 8.360 nan 0.000 0.390 636 T N -4.076 110.517 114.554 0.065 0.000 4.331 636 T HA -0.305 4.093 4.350 0.079 0.000 0.323 636 T C 0.429 175.214 174.700 0.141 0.000 0.836 636 T CA 2.060 64.213 62.100 0.088 0.000 1.985 636 T CB -1.407 67.508 68.868 0.079 0.000 1.919 636 T HN 0.450 nan 8.240 nan 0.000 0.905 637 K N 0.873 121.357 120.400 0.139 0.000 2.358 637 K HA 0.282 4.649 4.320 0.079 0.000 0.197 637 K C 0.791 177.498 176.600 0.179 0.000 1.025 637 K CA 0.135 56.523 56.287 0.169 0.000 1.104 637 K CB 0.245 32.836 32.500 0.150 0.000 0.855 637 K HN 0.503 nan 8.250 nan 0.000 0.531 638 N N 1.549 120.347 118.700 0.163 0.000 2.725 638 N HA -0.198 4.589 4.740 0.079 0.000 0.251 638 N C -1.054 174.575 175.510 0.198 0.000 1.031 638 N CA 0.782 53.942 53.050 0.185 0.000 0.720 638 N CB -1.454 37.161 38.487 0.214 0.000 0.930 638 N HN 0.245 nan 8.380 nan 0.000 0.543 639 L N 0.692 122.019 121.223 0.174 0.000 2.290 639 L HA 0.265 4.652 4.340 0.079 0.000 0.284 639 L C 2.002 178.964 176.870 0.153 0.000 1.078 639 L CA -0.464 54.473 54.840 0.162 0.000 0.815 639 L CB 0.600 42.743 42.059 0.142 0.000 1.162 639 L HN 0.255 nan 8.230 nan 0.000 0.435 640 L N 1.308 122.592 121.223 0.103 0.000 3.417 640 L HA -0.347 4.041 4.340 0.079 0.000 0.368 640 L C -0.280 176.347 176.870 -0.404 0.000 0.810 640 L CA 1.552 56.342 54.840 -0.083 0.000 3.108 640 L CB -1.105 40.897 42.059 -0.096 0.000 0.687 640 L HN 0.437 nan 8.230 nan 0.000 0.756 641 F N -0.946 119.139 119.950 0.225 0.000 2.629 641 F HA 0.476 5.050 4.527 0.078 0.000 0.316 641 F C 0.532 176.419 175.800 0.145 0.000 1.081 641 F CA -0.973 57.152 58.000 0.209 0.000 0.954 641 F CB 0.705 39.850 39.000 0.241 0.000 1.337 641 F HN -0.162 nan 8.300 nan 0.000 0.474 642 N N 1.244 120.099 118.700 0.258 0.000 2.518 642 N HA 0.034 4.822 4.740 0.079 0.000 0.266 642 N C 0.335 175.895 175.510 0.083 0.000 1.196 642 N CA 0.133 53.248 53.050 0.109 0.000 0.947 642 N CB 0.865 39.315 38.487 -0.062 0.000 1.098 642 N HN 0.595 nan 8.380 nan 0.000 0.450 643 D N 0.361 120.800 120.400 0.065 0.000 2.310 643 D HA -0.127 4.561 4.640 0.079 0.000 0.212 643 D C 0.963 177.260 176.300 -0.005 0.000 0.965 643 D CA 0.939 54.971 54.000 0.052 0.000 0.879 643 D CB 0.004 40.829 40.800 0.043 0.000 0.921 643 D HN 0.588 nan 8.370 nan 0.000 0.510 644 N N 0.192 118.852 118.700 -0.067 0.000 2.313 644 N HA -0.059 4.729 4.740 0.079 0.000 0.207 644 N C -0.365 175.058 175.510 -0.145 0.000 1.141 644 N CA 0.006 52.993 53.050 -0.105 0.000 0.830 644 N CB -0.398 38.003 38.487 -0.143 0.000 1.008 644 N HN -0.252 nan 8.380 nan 0.000 0.481 645 T N 0.736 115.179 114.554 -0.183 0.000 2.779 645 T HA 0.027 4.424 4.350 0.079 0.000 0.296 645 T C 0.958 175.453 174.700 -0.343 0.000 0.938 645 T CA -0.322 61.558 62.100 -0.366 0.000 1.119 645 T CB 1.876 70.319 68.868 -0.709 0.000 0.891 645 T HN 0.306 nan 8.240 nan 0.000 0.526 646 E N 1.340 121.386 120.200 -0.257 0.000 2.086 646 E HA 0.018 4.416 4.350 0.079 0.000 0.190 646 E C 0.777 177.314 176.600 -0.104 0.000 0.975 646 E CA 0.504 56.831 56.400 -0.120 0.000 0.813 646 E CB 0.315 29.963 29.700 -0.086 0.000 0.768 646 E HN 0.858 nan 8.360 nan 0.000 0.457 647 c N -1.994 116.451 118.600 -0.258 0.000 3.259 647 c HA 0.546 5.163 4.570 0.079 0.000 0.344 647 c C -1.431 172.505 174.090 -0.258 0.000 1.401 647 c CA -1.341 54.893 56.329 -0.158 0.000 1.219 647 c CB 0.177 42.681 42.510 -0.009 0.000 1.521 647 c HN 0.128 nan 8.230 nan 0.000 0.455 648 L N 2.336 123.502 121.223 -0.095 0.000 2.265 648 L HA 0.690 5.077 4.340 0.079 0.000 0.289 648 L C 0.645 177.537 176.870 0.038 0.000 1.033 648 L CA -0.106 54.720 54.840 -0.023 0.000 0.814 648 L CB 1.305 43.407 42.059 0.071 0.000 1.203 648 L HN 1.028 nan 8.230 nan 0.000 0.423 649 A N 4.274 127.122 122.820 0.047 0.000 2.312 649 A HA 0.558 4.925 4.320 0.079 0.000 0.328 649 A C -0.236 177.399 177.584 0.086 0.000 1.158 649 A CA -0.737 51.337 52.037 0.062 0.000 0.821 649 A CB 0.767 19.798 19.000 0.052 0.000 1.170 649 A HN 0.670 nan 8.150 nan 0.000 0.490 650 K N 1.082 121.530 120.400 0.081 0.000 2.380 650 K HA 0.158 4.526 4.320 0.079 0.000 0.267 650 K C 0.482 177.141 176.600 0.098 0.000 0.990 650 K CA -0.105 56.233 56.287 0.085 0.000 0.946 650 K CB 0.449 32.993 32.500 0.073 0.000 0.937 650 K HN 0.630 nan 8.250 nan 0.000 0.491 651 L N 0.397 121.684 121.223 0.106 0.000 2.056 651 L HA 0.059 4.446 4.340 0.079 0.000 0.202 651 L C 1.462 178.405 176.870 0.123 0.000 1.086 651 L CA 1.339 56.261 54.840 0.137 0.000 0.758 651 L CB -0.399 41.749 42.059 0.148 0.000 0.912 651 L HN 1.055 nan 8.230 nan 0.000 0.446 652 G N -1.447 107.413 108.800 0.101 0.000 2.152 652 G HA2 -0.107 3.901 3.960 0.079 0.000 0.058 652 G HA3 -0.107 3.901 3.960 0.079 0.000 0.058 652 G C 0.357 175.301 174.900 0.073 0.000 0.966 652 G CA -0.272 44.879 45.100 0.084 0.000 1.149 652 G HN 0.292 nan 8.290 nan 0.000 0.402 653 G N 1.245 110.087 108.800 0.070 0.000 3.266 653 G HA2 0.367 4.375 3.960 0.079 0.000 0.238 653 G HA3 0.367 4.375 3.960 0.079 0.000 0.238 653 G C 0.754 175.693 174.900 0.065 0.000 1.076 653 G CA 0.709 45.844 45.100 0.058 0.000 1.804 653 G HN 0.799 nan 8.290 nan 0.000 0.600 654 R N -0.696 119.847 120.500 0.071 0.000 2.747 654 R HA -0.150 4.238 4.340 0.079 0.000 0.236 654 R C -2.102 174.248 176.300 0.083 0.000 0.819 654 R CA 0.056 56.200 56.100 0.073 0.000 0.575 654 R CB -1.294 29.042 30.300 0.059 0.000 1.219 654 R HN 0.338 nan 8.270 nan 0.000 0.518 655 P HA -0.095 nan 4.420 nan 0.000 0.260 655 P C 0.500 177.876 177.300 0.128 0.000 1.172 655 P CA 0.820 64.003 63.100 0.139 0.000 0.760 655 P CB 0.543 32.382 31.700 0.231 0.000 0.773 656 T N 0.533 115.146 114.554 0.099 0.000 2.788 656 T HA 0.133 4.531 4.350 0.079 0.000 0.280 656 T C 1.106 175.888 174.700 0.136 0.000 0.984 656 T CA -0.259 61.899 62.100 0.096 0.000 0.972 656 T CB 0.261 69.140 68.868 0.018 0.000 1.039 656 T HN 0.460 nan 8.240 nan 0.000 0.530 657 Y N -0.162 120.203 120.300 0.107 0.000 2.352 657 Y HA 0.073 4.670 4.550 0.078 0.000 0.292 657 Y C 2.024 178.041 175.900 0.196 0.000 1.136 657 Y CA 1.186 59.379 58.100 0.155 0.000 1.227 657 Y CB -0.775 37.743 38.460 0.097 0.000 0.991 657 Y HN 0.694 nan 8.280 nan 0.000 0.545 658 E N 0.819 120.583 120.200 -0.728 0.000 2.107 658 E HA -0.134 4.263 4.350 0.079 0.000 0.191 658 E C 1.969 178.494 176.600 -0.125 0.000 0.982 658 E CA 1.454 57.562 56.400 -0.488 0.000 0.809 658 E CB -0.090 29.297 29.700 -0.522 0.000 0.756 658 E HN 0.675 nan 8.360 nan 0.000 0.459 659 E N -0.241 119.923 120.200 -0.060 0.000 2.152 659 E HA -0.184 4.214 4.350 0.079 0.000 0.192 659 E C 1.668 178.303 176.600 0.058 0.000 0.983 659 E CA 0.684 57.089 56.400 0.009 0.000 0.818 659 E CB -0.093 29.625 29.700 0.030 0.000 0.758 659 E HN 0.289 nan 8.360 nan 0.000 0.467 660 Y N 1.279 121.604 120.300 0.042 0.000 2.200 660 Y HA -0.137 4.461 4.550 0.080 0.000 0.290 660 Y C 1.810 177.780 175.900 0.115 0.000 1.137 660 Y CA 1.308 59.462 58.100 0.090 0.000 1.163 660 Y CB 0.003 38.543 38.460 0.133 0.000 0.988 660 Y HN -0.066 nan 8.280 nan 0.000 0.518 661 L N -0.302 120.991 121.223 0.116 0.000 2.313 661 L HA 0.175 4.563 4.340 0.079 0.000 0.214 661 L C 1.033 177.955 176.870 0.087 0.000 1.119 661 L CA 0.500 55.435 54.840 0.159 0.000 0.809 661 L CB -1.007 41.276 42.059 0.374 0.000 0.933 661 L HN 0.405 nan 8.230 nan 0.000 0.449 662 G N -0.027 108.789 108.800 0.025 0.000 2.777 662 G HA2 -0.240 3.767 3.960 0.079 0.000 0.686 662 G HA3 -0.240 3.767 3.960 0.079 0.000 0.686 662 G C 0.642 175.563 174.900 0.035 0.000 1.177 662 G CA -0.123 44.983 45.100 0.008 0.000 0.775 662 G HN 0.211 nan 8.290 nan 0.000 0.613 663 T N -1.054 113.505 114.554 0.008 0.000 2.759 663 T HA -0.153 4.244 4.350 0.079 0.000 0.269 663 T C 1.844 176.553 174.700 0.015 0.000 1.042 663 T CA 2.140 64.242 62.100 0.004 0.000 1.140 663 T CB -0.176 68.688 68.868 -0.006 0.000 0.864 663 T HN 0.929 nan 8.240 nan 0.000 0.455 664 E N -0.088 120.126 120.200 0.025 0.000 2.038 664 E HA -0.247 4.150 4.350 0.079 0.000 0.195 664 E C 2.110 178.754 176.600 0.074 0.000 1.000 664 E CA 1.326 57.745 56.400 0.032 0.000 0.803 664 E CB -0.389 29.324 29.700 0.022 0.000 0.750 664 E HN 0.589 nan 8.360 nan 0.000 0.448 665 Y N 0.844 121.112 120.300 -0.054 0.000 2.181 665 Y HA -0.161 4.437 4.550 0.081 0.000 0.288 665 Y C 2.135 178.001 175.900 -0.056 0.000 1.146 665 Y CA 1.124 59.189 58.100 -0.059 0.000 1.164 665 Y CB -0.484 37.942 38.460 -0.056 0.000 0.982 665 Y HN -0.053 nan 8.280 nan 0.000 0.515 666 V N 0.106 119.956 119.914 -0.107 0.000 2.407 666 V HA -0.326 3.841 4.120 0.079 0.000 0.248 666 V C 2.536 178.546 176.094 -0.140 0.000 1.055 666 V CA 2.516 64.730 62.300 -0.143 0.000 1.049 666 V CB -1.285 30.553 31.823 0.025 0.000 0.662 666 V HN 0.676 nan 8.190 nan 0.000 0.455 667 T N -1.231 113.277 114.554 -0.076 0.000 2.777 667 T HA -0.129 4.268 4.350 0.079 0.000 0.266 667 T C 1.975 176.614 174.700 -0.101 0.000 1.040 667 T CA 1.404 63.469 62.100 -0.058 0.000 1.141 667 T CB -0.529 68.323 68.868 -0.028 0.000 0.868 667 T HN 0.451 nan 8.240 nan 0.000 0.444 668 A N 1.921 124.671 122.820 -0.115 0.000 1.892 668 A HA 0.023 4.390 4.320 0.079 0.000 0.218 668 A C 2.428 179.890 177.584 -0.204 0.000 1.188 668 A CA 1.738 53.704 52.037 -0.118 0.000 0.631 668 A CB -0.955 18.019 19.000 -0.043 0.000 0.822 668 A HN 0.630 nan 8.150 nan 0.000 0.447 669 I N -0.464 119.876 120.570 -0.384 0.000 2.315 669 I HA -0.240 3.978 4.170 0.079 0.000 0.248 669 I C 2.921 178.828 176.117 -0.350 0.000 1.117 669 I CA 0.888 61.886 61.300 -0.504 0.000 1.404 669 I CB -0.384 36.996 38.000 -1.033 0.000 1.071 669 I HN 0.368 nan 8.210 nan 0.000 0.419 670 A N 1.100 123.775 122.820 -0.242 0.000 1.855 670 A HA -0.199 4.168 4.320 0.079 0.000 0.215 670 A C 2.112 179.671 177.584 -0.043 0.000 1.191 670 A CA 1.720 53.719 52.037 -0.063 0.000 0.613 670 A CB -0.672 18.334 19.000 0.010 0.000 0.829 670 A HN 0.376 nan 8.150 nan 0.000 0.442 671 N N -0.387 118.278 118.700 -0.057 0.000 2.223 671 N HA -0.134 4.654 4.740 0.079 0.000 0.185 671 N C 1.570 177.063 175.510 -0.028 0.000 1.016 671 N CA 1.476 54.506 53.050 -0.034 0.000 0.863 671 N CB -0.343 38.121 38.487 -0.039 0.000 0.983 671 N HN 0.444 nan 8.380 nan 0.000 0.429 672 L N 1.422 122.608 121.223 -0.062 0.000 2.095 672 L HA 0.040 4.427 4.340 0.079 0.000 0.204 672 L C 1.511 178.394 176.870 0.021 0.000 1.080 672 L CA 1.651 56.461 54.840 -0.051 0.000 0.759 672 L CB -0.299 41.682 42.059 -0.130 0.000 0.914 672 L HN -0.136 nan 8.230 nan 0.000 0.439 673 K N 0.091 120.495 120.400 0.005 0.000 2.555 673 K HA -0.102 4.265 4.320 0.079 0.000 0.193 673 K C 1.593 178.241 176.600 0.080 0.000 1.032 673 K CA 0.710 57.035 56.287 0.063 0.000 1.004 673 K CB -0.000 32.531 32.500 0.052 0.000 0.804 673 K HN 0.485 nan 8.250 nan 0.000 0.496 674 K N -0.762 119.676 120.400 0.065 0.000 2.418 674 K HA 0.004 4.371 4.320 0.079 0.000 0.195 674 K C 1.457 178.104 176.600 0.078 0.000 1.035 674 K CA 0.707 57.029 56.287 0.059 0.000 1.003 674 K CB 0.023 32.546 32.500 0.039 0.000 0.793 674 K HN -0.024 nan 8.250 nan 0.000 0.494 675 c N 1.300 119.976 118.600 0.127 0.000 2.481 675 c HA 0.164 4.782 4.570 0.079 0.000 0.275 675 c C 1.102 175.288 174.090 0.160 0.000 1.419 675 c CA -0.124 56.305 56.329 0.168 0.000 1.773 675 c CB -0.687 42.029 42.510 0.344 0.000 1.862 675 c HN 0.465 nan 8.230 nan 0.000 0.530 682 E N 0.621 120.833 120.200 0.020 0.000 2.292 682 E HA 0.559 4.956 4.350 0.079 0.000 0.265 682 E C 0.301 176.893 176.600 -0.014 0.000 1.093 682 E CA 0.864 57.267 56.400 0.004 0.000 0.922 682 E CB 1.031 30.735 29.700 0.006 0.000 1.001 682 E HN 0.411 nan 8.360 nan 0.000 0.444 683 A N 2.927 125.723 122.820 -0.040 0.000 1.663 683 A HA 0.437 4.805 4.320 0.079 0.000 0.152 683 A C 0.576 178.104 177.584 -0.095 0.000 1.634 683 A CA 0.334 52.333 52.037 -0.063 0.000 1.780 683 A CB -0.187 18.776 19.000 -0.063 0.000 1.649 683 A HN 0.994 nan 8.150 nan 0.000 1.147 684 c N -2.436 116.081 118.600 -0.137 0.000 0.168 684 c HA 0.222 4.840 4.570 0.079 0.000 0.017 684 c C 1.283 175.215 174.090 -0.264 0.000 0.171 684 c CA 1.261 57.496 56.329 -0.157 0.000 0.499 684 c CB -0.999 41.462 42.510 -0.080 0.000 3.212 684 c HN 2.693 nan 8.230 nan 0.000 1.118 685 A N -0.719 121.842 122.820 -0.433 0.000 2.353 685 A HA 0.578 4.945 4.320 0.079 0.000 0.211 685 A C -0.219 176.816 177.584 -0.914 0.000 2.295 685 A CA 0.656 52.279 52.037 -0.690 0.000 1.379 685 A CB -0.516 17.957 19.000 -0.878 0.000 0.809 685 A HN 1.325 nan 8.150 nan 0.000 0.491 686 F N 0.000 119.932 119.950 -0.029 0.000 2.286 686 F HA 0.000 4.574 4.527 0.078 0.000 0.279 686 F CA 0.000 57.982 58.000 -0.030 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